Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4616. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\ endo TS\exo_IRC Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,recorrect=never,calcall) ram1 scrf geom=connectiv ity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2201,71=2,72=1,116=1,140=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=100,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,70=2205,71=2,116=1,135=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=100,44=3,71=1,131=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 -0.96598 0.76094 1.43896 C -0.9658 -0.76114 1.43886 C -1.37038 -1.35559 0.1341 C -2.30646 -0.69858 -0.66363 C -2.30679 0.69821 -0.66347 C -1.37114 1.35548 0.13446 H -1.69278 1.13036 2.21584 H 0.04499 -1.14593 1.74487 H -1.21153 -2.44143 0.03072 H -2.91473 -1.25492 -1.39121 H -2.91529 1.25441 -1.39096 H -1.21241 2.44132 0.03103 H -1.69281 -1.13083 2.21541 H 0.04484 1.14593 1.74466 C 1.42525 -1.1397 -0.23831 C 0.29214 -0.7051 -1.09973 C 0.29209 0.70499 -1.09989 C 1.42503 1.13994 -0.23855 O 2.07729 0.00022 0.274 H -0.06596 -1.34713 -1.90801 H -0.06652 1.3469 -1.908 O 1.8858 2.21897 0.09774 O 1.8862 -2.2186 0.09812 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 -0.965976 0.760939 1.438961 2 6 0 -0.965800 -0.761140 1.438859 3 6 0 -1.370380 -1.355590 0.134103 4 6 0 -2.306455 -0.698582 -0.663634 5 6 0 -2.306785 0.698206 -0.663466 6 6 0 -1.371135 1.355477 0.134464 7 1 0 -1.692784 1.130355 2.215837 8 1 0 0.044994 -1.145931 1.744869 9 1 0 -1.211530 -2.441427 0.030715 10 1 0 -2.914727 -1.254916 -1.391209 11 1 0 -2.915287 1.254406 -1.390955 12 1 0 -1.212412 2.441315 0.031034 13 1 0 -1.692813 -1.130826 2.215409 14 1 0 0.044841 1.145933 1.744662 15 6 0 1.425245 -1.139696 -0.238307 16 6 0 0.292144 -0.705095 -1.099733 17 6 0 0.292090 0.704985 -1.099892 18 6 0 1.425033 1.139940 -0.238554 19 8 0 2.077290 0.000217 0.273996 20 1 0 -0.065962 -1.347125 -1.908012 21 1 0 -0.066520 1.346899 -1.908003 22 8 0 1.885803 2.218966 0.097742 23 8 0 1.886197 -2.218600 0.098119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522079 0.000000 3 C 2.519105 1.489780 0.000000 4 C 2.889289 2.494343 1.394374 0.000000 5 C 2.494374 2.889239 2.393961 1.396788 0.000000 6 C 1.489746 2.519089 2.711067 2.393939 1.394324 7 H 1.126168 2.170243 3.258448 3.465971 2.975590 8 H 2.179861 1.124015 2.154485 3.395633 3.838201 9 H 3.506936 2.206041 1.102254 2.172209 3.396876 10 H 3.983863 3.471515 2.172952 1.099485 2.171149 11 H 3.471563 3.983814 3.394793 2.171137 1.099488 12 H 2.206049 3.506923 3.801587 3.396829 2.172190 13 H 2.170239 1.126164 2.118093 2.975278 3.465579 14 H 1.124022 2.179871 3.294597 3.838062 3.395539 15 C 3.484764 2.945044 2.828572 3.781675 4.181709 16 C 3.190155 2.833728 2.170134 2.634946 2.985635 17 C 2.834014 3.190151 2.921048 2.985424 2.635273 18 C 2.945271 3.484810 3.765751 4.181490 3.781818 19 O 3.346238 3.346187 3.707319 4.537035 4.537195 20 H 4.056623 3.514916 2.423182 2.643652 3.279262 21 H 3.514902 4.056355 3.629558 3.278682 2.643570 22 O 3.472370 4.337196 4.835442 5.163991 4.524372 23 O 4.337096 3.472126 3.369180 4.524274 5.164191 6 7 8 9 10 6 C 0.000000 7 H 2.118077 0.000000 8 H 3.294824 2.902268 0.000000 9 H 3.801673 4.214735 2.489073 0.000000 10 H 3.394776 4.493712 4.313561 2.516060 0.000000 11 H 2.172907 3.810361 4.935410 4.310814 2.509322 12 H 1.102241 2.592824 4.169728 4.882742 4.310774 13 H 3.258145 2.261181 1.800447 2.592720 3.810009 14 H 2.154445 1.800441 2.291864 4.169560 4.935261 15 C 3.766243 4.571440 2.416220 2.952873 4.491972 16 C 2.921591 4.278063 2.889149 2.560038 3.266693 17 C 2.170966 3.887766 3.402883 3.665932 3.769583 18 C 2.829161 3.967986 3.326211 4.455352 5.088955 19 O 3.707807 4.388783 2.758142 4.103309 5.410037 20 H 3.630323 5.078443 3.660100 2.503694 2.896731 21 H 2.423585 4.438207 4.423812 4.406936 3.892146 22 O 3.369660 4.298568 4.174223 5.596180 6.109822 23 O 4.835862 5.339413 2.693034 3.106462 5.118169 11 12 13 14 15 11 H 0.000000 12 H 2.516066 0.000000 13 H 4.493288 4.214555 0.000000 14 H 4.313493 2.489020 2.902529 0.000000 15 C 5.089257 4.455718 3.967756 3.325926 0.000000 16 C 3.769890 3.666363 3.887347 3.402653 1.488237 17 C 3.267086 2.560735 4.277998 2.889127 2.330068 18 C 4.492161 2.953366 4.571573 2.416218 2.279636 19 O 5.410257 4.103673 4.388852 2.757965 1.409617 20 H 3.892809 4.407553 4.438021 4.423759 2.248253 21 H 2.896786 2.504132 5.078039 3.659884 3.346103 22 O 5.118306 3.106900 5.339673 2.693118 3.406707 23 O 6.110103 5.596489 4.298312 4.173940 1.220530 16 17 18 19 20 16 C 0.000000 17 C 1.410080 0.000000 18 C 2.330069 1.488170 0.000000 19 O 2.360369 2.360340 1.409651 0.000000 20 H 1.092592 2.234371 3.345990 3.342158 0.000000 21 H 2.234417 1.092565 2.248249 3.342244 2.694024 22 O 3.538902 2.503275 1.220533 2.233961 4.533149 23 O 2.503308 3.538892 3.406730 2.233965 2.931715 21 22 23 21 H 0.000000 22 O 2.931737 0.000000 23 O 4.533256 4.437566 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200709 0.8808218 0.6753908 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5568898256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6455623. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8957952. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1678. Iteration 1 A*A^-1 deviation from orthogonality is 6.55D-15 for 1678 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 307. Iteration 1 A^-1*A deviation from orthogonality is 4.54D-13 for 1380 1344. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.622693448810E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8110998. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.62D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.12D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.68D-05 Max=2.96D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.85D-07 Max=8.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.28D-07 Max=2.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=2.24D-08 Max=3.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.77D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.56057 -1.45525 -1.45211 -1.37984 -1.23171 Alpha occ. eigenvalues -- -1.18126 -1.17212 -0.97561 -0.88309 -0.85995 Alpha occ. eigenvalues -- -0.83750 -0.81373 -0.68460 -0.66372 -0.65257 Alpha occ. eigenvalues -- -0.64651 -0.63041 -0.59787 -0.58032 -0.56293 Alpha occ. eigenvalues -- -0.56252 -0.54932 -0.53921 -0.52120 -0.51381 Alpha occ. eigenvalues -- -0.47568 -0.46483 -0.46202 -0.44687 -0.44424 Alpha occ. eigenvalues -- -0.43595 -0.43562 -0.35924 -0.33373 Alpha virt. eigenvalues -- -0.03979 -0.01131 0.03467 0.04546 0.05944 Alpha virt. eigenvalues -- 0.07042 0.09373 0.10396 0.12553 0.12841 Alpha virt. eigenvalues -- 0.13003 0.13837 0.14245 0.14456 0.15165 Alpha virt. eigenvalues -- 0.15632 0.15712 0.16287 0.16596 0.16613 Alpha virt. eigenvalues -- 0.16912 0.17367 0.18551 0.18920 0.19257 Alpha virt. eigenvalues -- 0.20117 0.21698 0.22004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154193 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154175 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.078146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142197 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142366 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.077957 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.887507 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902878 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856031 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847663 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847664 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856018 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.887528 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902872 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.650797 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.204778 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205184 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.650767 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.300633 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.811868 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.811845 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.313485 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.313448 Mulliken charges: 1 1 C -0.154193 2 C -0.154175 3 C -0.078146 4 C -0.142197 5 C -0.142366 6 C -0.077957 7 H 0.112493 8 H 0.097122 9 H 0.143969 10 H 0.152337 11 H 0.152336 12 H 0.143982 13 H 0.112472 14 H 0.097128 15 C 0.349203 16 C -0.204778 17 C -0.205184 18 C 0.349233 19 O -0.300633 20 H 0.188132 21 H 0.188155 22 O -0.313485 23 O -0.313448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055428 2 C 0.055419 3 C 0.065824 4 C 0.010140 5 C 0.009970 6 C 0.066025 15 C 0.349203 16 C -0.016646 17 C -0.017029 18 C 0.349233 19 O -0.300633 22 O -0.313485 23 O -0.313448 APT charges: 1 1 C -0.154193 2 C -0.154175 3 C -0.078146 4 C -0.142197 5 C -0.142366 6 C -0.077957 7 H 0.112493 8 H 0.097122 9 H 0.143969 10 H 0.152337 11 H 0.152336 12 H 0.143982 13 H 0.112472 14 H 0.097128 15 C 0.349203 16 C -0.204778 17 C -0.205184 18 C 0.349233 19 O -0.300633 20 H 0.188132 21 H 0.188155 22 O -0.313485 23 O -0.313448 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055428 2 C 0.055419 3 C 0.065824 4 C 0.010140 5 C 0.009970 6 C 0.066025 15 C 0.349203 16 C -0.016646 17 C -0.017029 18 C 0.349233 19 O -0.300633 22 O -0.313485 23 O -0.313448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6815 Y= -0.0014 Z= -2.3041 Tot= 7.0676 N-N= 4.705568898256D+02 E-N=-8.433423771964D+02 KE=-4.714019731405D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.972 0.009 116.733 7.560 0.006 51.666 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000047039 -0.000082948 0.000032127 2 6 0.000045719 0.000083971 0.000023867 3 6 0.002111502 -0.000428287 0.000490007 4 6 -0.000769842 0.001723182 -0.000336646 5 6 -0.000773641 -0.001727236 -0.000346554 6 6 0.002145956 0.000418859 0.000468489 7 1 0.000053825 0.000105631 0.000200652 8 1 -0.000529617 0.000055739 0.000124148 9 1 -0.000325469 -0.000234551 -0.000134585 10 1 -0.000184977 -0.000349902 -0.000468625 11 1 -0.000185540 0.000349849 -0.000468121 12 1 -0.000328212 0.000238395 -0.000132572 13 1 0.000054073 -0.000105891 0.000201354 14 1 -0.000530758 -0.000056350 0.000124866 15 6 -0.008467625 0.004359881 -0.006526973 16 6 0.001134861 -0.002595194 0.002569264 17 6 0.001117822 0.002601635 0.002593717 18 6 -0.008468591 -0.004362294 -0.006524350 19 8 0.004206260 0.000001350 0.003120230 20 1 -0.000070878 -0.000498750 -0.000815630 21 1 -0.000072485 0.000500113 -0.000817622 22 8 0.004895257 0.004020176 0.003311043 23 8 0.004895323 -0.004017376 0.003311913 ------------------------------------------------------------------- Cartesian Forces: Max 0.008468591 RMS 0.002543896 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 0.2620 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 -1.030676 0.760872 1.446485 2 6 0 -1.030501 -0.761087 1.446386 3 6 0 -1.451850 -1.359428 0.149888 4 6 0 -2.368625 -0.703467 -0.653458 5 6 0 -2.368955 0.703076 -0.653290 6 6 0 -1.452584 1.359288 0.150235 7 1 0 -1.753993 1.128885 2.227959 8 1 0 -0.018934 -1.146559 1.748241 9 1 0 -1.278516 -2.442390 0.041196 10 1 0 -2.969655 -1.251984 -1.393225 11 1 0 -2.970214 1.251466 -1.392968 12 1 0 -1.279417 2.442264 0.041527 13 1 0 -1.754021 -1.129368 2.227543 14 1 0 -0.019089 1.146546 1.748035 15 6 0 1.361397 -1.139739 -0.230016 16 6 0 0.239969 -0.698570 -1.104162 17 6 0 0.239898 0.698452 -1.104309 18 6 0 1.361185 1.139969 -0.230257 19 8 0 2.013011 0.000210 0.283080 20 1 0 -0.145829 -1.353412 -1.889334 21 1 0 -0.146378 1.353166 -1.889320 22 8 0 1.820493 2.219161 0.105501 23 8 0 1.820886 -2.218809 0.105878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521960 0.000000 3 C 2.520759 1.488776 0.000000 4 C 2.888625 2.490630 1.384241 0.000000 5 C 2.490660 2.888577 2.395851 1.406543 0.000000 6 C 1.488749 2.520745 2.718716 2.395832 1.384198 7 H 1.126642 2.169399 3.255975 3.469560 2.976758 8 H 2.180131 1.123820 2.157150 3.389031 3.835506 9 H 3.506729 2.205187 1.102119 2.166733 3.400783 10 H 3.984366 3.473425 2.167134 1.099710 2.174994 11 H 3.473468 3.984318 3.391548 2.174982 1.099712 12 H 2.205189 3.506714 3.807142 3.400735 2.166711 13 H 2.169397 1.126640 2.112081 2.976457 3.469178 14 H 1.123826 2.180140 3.299513 3.835366 3.388938 15 C 3.484966 2.945314 2.847270 3.779245 4.182183 16 C 3.201611 2.850140 2.207176 2.647247 2.995727 17 C 2.850404 3.201595 2.944468 2.995503 2.647557 18 C 2.945536 3.485012 3.782150 4.181966 3.779389 19 O 3.346065 3.346015 3.724462 4.535526 4.535685 20 H 4.047325 3.501503 2.421601 2.625002 3.270969 21 H 3.501484 4.047057 3.636040 3.270393 2.624926 22 O 3.471889 4.336821 4.849381 5.163960 4.519486 23 O 4.336719 3.471645 3.383973 4.519386 5.164157 6 7 8 9 10 6 C 0.000000 7 H 2.112078 0.000000 8 H 3.299734 2.901414 0.000000 9 H 3.807223 4.214501 2.485906 0.000000 10 H 3.391535 4.501038 4.311226 2.516859 0.000000 11 H 2.167095 3.821693 4.932319 4.308508 2.503450 12 H 1.102107 2.594354 4.169093 4.884654 4.308466 13 H 3.255684 2.258252 1.800153 2.594272 3.821355 14 H 2.157112 1.800147 2.293105 4.168923 4.932169 15 C 3.782620 4.570990 2.412232 2.956280 4.485940 16 C 2.945000 4.291679 2.898953 2.580416 3.269787 17 C 2.207958 3.907030 3.407067 3.671873 3.766816 18 C 2.847836 3.968285 3.323763 4.458139 5.082333 19 O 3.724928 4.387115 2.755100 4.105966 5.404160 20 H 3.636783 5.069526 3.645662 2.489136 2.868868 21 H 2.421981 4.425688 4.415509 4.406231 3.873475 22 O 3.384437 4.297730 4.172549 5.598040 6.102503 23 O 4.849779 5.337607 2.689241 3.108129 5.111882 11 12 13 14 15 11 H 0.000000 12 H 2.516857 0.000000 13 H 4.500622 4.214317 0.000000 14 H 4.311154 2.485856 2.901671 0.000000 15 C 5.082634 4.458517 3.968063 3.323481 0.000000 16 C 3.767137 3.672325 3.906640 3.406845 1.488745 17 C 3.270163 2.581111 4.291605 2.898918 2.324025 18 C 4.486128 2.956792 4.571124 2.412228 2.279708 19 O 5.404379 4.106343 4.387187 2.754925 1.409735 20 H 3.874134 4.406858 4.425512 4.415463 2.251827 21 H 2.868930 2.489594 5.069126 3.645442 3.352797 22 O 5.112017 3.108586 5.337870 2.689328 3.406692 23 O 6.102785 5.598359 4.297476 4.172266 1.219979 16 17 18 19 20 16 C 0.000000 17 C 1.397022 0.000000 18 C 2.324018 1.488686 0.000000 19 O 2.357205 2.357184 1.409766 0.000000 20 H 1.092773 2.230515 3.352697 3.348473 0.000000 21 H 2.230550 1.092749 2.251819 3.348547 2.706578 22 O 3.531925 2.504890 1.219981 2.234355 4.539721 23 O 2.504920 3.531924 3.406714 2.234359 2.932193 21 22 23 21 H 0.000000 22 O 2.932207 0.000000 23 O 4.539818 4.437971 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2176214 0.8785309 0.6743485 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3346331938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.122739 -0.000014 0.014682 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6390673. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8772300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 1352. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1352 316. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 812. Iteration 1 A^-1*A deviation from orthogonality is 8.22D-14 for 1665 1660. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.626997656851E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7979423. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=9.50D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.57D-04 Max=5.09D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.63D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.12D-07 Max=7.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.16D-07 Max=2.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=2.10D-08 Max=3.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.91D-09 Max=3.80D-08 NDo= 72 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000039770 -0.000082852 -0.000012454 2 6 0.000038202 0.000084189 -0.000019207 3 6 -0.005633546 -0.002602271 0.004664339 4 6 0.000167923 -0.000444908 0.000522022 5 6 0.000163685 0.000440239 0.000511629 6 6 -0.005588520 0.002587319 0.004636740 7 1 0.000251780 0.000027741 0.000406356 8 1 -0.000493320 0.000033305 -0.000098381 9 1 -0.000501826 -0.000249698 0.000043366 10 1 0.000274351 -0.000185431 -0.000784774 11 1 0.000273721 0.000185724 -0.000784227 12 1 -0.000505314 0.000253896 0.000045846 13 1 0.000252126 -0.000027836 0.000407535 14 1 -0.000494534 -0.000033900 -0.000097632 15 6 -0.007620213 0.004297825 -0.006226162 16 6 0.007171858 -0.000524773 -0.003792046 17 6 0.007146521 0.000534126 -0.003761552 18 6 -0.007620466 -0.004299654 -0.006220293 19 8 0.004637919 0.000002082 0.004118943 20 1 -0.000547322 -0.000496428 -0.000101857 21 1 -0.000548375 0.000497911 -0.000104230 22 8 0.004568088 0.004104228 0.003322537 23 8 0.004567493 -0.004100831 0.003323504 ------------------------------------------------------------------- Cartesian Forces: Max 0.007620466 RMS 0.003004744 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 = 0.000013428 at pt -1 Maximum DWI gradient std dev = 0.044923265 at pt -1 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24042 NET REACTION COORDINATE UP TO THIS POINT = 0.24042 # 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 -1.031690 0.760883 1.447388 2 6 0 -1.031520 -0.761099 1.447294 3 6 0 -1.466104 -1.363967 0.158521 4 6 0 -2.366729 -0.706628 -0.652133 5 6 0 -2.367048 0.706226 -0.651980 6 6 0 -1.466731 1.363787 0.158798 7 1 0 -1.749716 1.127691 2.235203 8 1 0 -0.020032 -1.147282 1.745820 9 1 0 -1.288953 -2.445921 0.046244 10 1 0 -2.957743 -1.250323 -1.404829 11 1 0 -2.958305 1.249811 -1.404565 12 1 0 -1.289872 2.445792 0.046586 13 1 0 -1.749702 -1.128160 2.234852 14 1 0 -0.020200 1.147262 1.745661 15 6 0 1.357840 -1.140132 -0.234354 16 6 0 0.250743 -0.695721 -1.116334 17 6 0 0.250610 0.695631 -1.116417 18 6 0 1.357622 1.140368 -0.234566 19 8 0 2.013453 0.000214 0.284556 20 1 0 -0.157749 -1.357631 -1.885219 21 1 0 -0.158282 1.357399 -1.885192 22 8 0 1.825333 2.216864 0.108841 23 8 0 1.825720 -2.216503 0.109218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521981 0.000000 3 C 2.522871 1.487700 0.000000 4 C 2.888582 2.488643 1.378542 0.000000 5 C 2.488677 2.888534 2.398814 1.412855 0.000000 6 C 1.487689 2.522850 2.727754 2.398797 1.378520 7 H 1.127281 2.168901 3.255980 3.475937 2.982375 8 H 2.180276 1.123104 2.158146 3.383983 3.833199 9 H 3.508985 2.206318 1.102095 2.162053 3.403798 10 H 3.986197 3.476245 2.163785 1.100660 2.178024 11 H 3.476281 3.986146 3.391421 2.178020 1.100660 12 H 2.206314 3.508971 3.815475 3.403760 2.162034 13 H 2.168899 1.127283 2.108835 2.982129 3.475614 14 H 1.123106 2.180283 3.303926 3.833083 3.383916 15 C 3.485967 2.946294 2.859915 3.772914 4.178306 16 C 3.215431 2.867169 2.240395 2.658338 3.005646 17 C 2.867341 3.215359 2.968925 3.005388 2.658561 18 C 2.946487 3.486004 3.794685 4.178103 3.773046 19 O 3.347191 3.347150 3.739544 4.534645 4.534792 20 H 4.044519 3.496422 2.426665 2.612259 3.265178 21 H 3.496393 4.044261 3.645956 3.264642 2.612180 22 O 3.474790 4.338355 4.863988 5.167134 4.520722 23 O 4.338239 3.474546 3.400788 4.520621 5.167308 6 7 8 9 10 6 C 0.000000 7 H 2.108858 0.000000 8 H 3.304095 2.899448 0.000000 9 H 3.815515 4.215987 2.487003 0.000000 10 H 3.391404 4.512662 4.308985 2.513946 0.000000 11 H 2.163767 3.837123 4.929952 4.306973 2.500134 12 H 1.102091 2.595938 4.172537 4.891714 4.306933 13 H 3.255745 2.255851 1.797575 2.595917 3.836869 14 H 2.158117 1.797570 2.294544 4.172376 4.929824 15 C 3.795047 4.571503 2.412400 2.964682 4.472853 16 C 2.969386 4.308070 2.910180 2.604890 3.268822 17 C 2.240952 3.927001 3.414963 3.686650 3.763436 18 C 2.860353 3.969316 3.324635 4.465947 5.070236 19 O 3.739896 4.386077 2.754469 4.116583 5.397282 20 H 3.646581 5.068438 3.639733 2.488885 2.842931 21 H 2.426927 4.423018 4.413251 4.412948 3.855898 22 O 3.401164 4.299848 4.171636 5.607519 6.098394 23 O 4.864275 5.337339 2.688587 3.123746 5.109537 11 12 13 14 15 11 H 0.000000 12 H 2.513937 0.000000 13 H 4.512297 4.215814 0.000000 14 H 4.308933 2.486986 2.899661 0.000000 15 C 5.070535 4.466336 3.969123 3.324399 0.000000 16 C 3.763796 3.687137 3.926732 3.414823 1.483595 17 C 3.269140 2.605518 4.307954 2.910121 2.318193 18 C 4.473041 2.965198 4.571619 2.412414 2.280500 19 O 5.397499 4.116969 4.386139 2.754323 1.414031 20 H 3.856539 4.413570 4.422890 4.413241 2.251593 21 H 2.843010 2.489350 5.068075 3.639550 3.355824 22 O 5.109675 3.124225 5.337601 2.688721 3.406722 23 O 6.098670 5.607837 4.299587 4.171365 1.222918 16 17 18 19 20 16 C 0.000000 17 C 1.391352 0.000000 18 C 2.318171 1.483553 0.000000 19 O 2.356685 2.356682 1.414055 0.000000 20 H 1.093697 2.230179 3.355741 3.356454 0.000000 21 H 2.230190 1.093684 2.251585 3.356515 2.715030 22 O 3.530374 2.509016 1.222918 2.231548 4.548176 23 O 2.509046 3.530394 3.406741 2.231551 2.941019 21 22 23 21 H 0.000000 22 O 2.941016 0.000000 23 O 4.548265 4.433367 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2148625 0.8753279 0.6732143 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9681848915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000144 0.000000 0.000050 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6408643. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8823675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1628 274. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1291. Iteration 1 A^-1*A deviation from orthogonality is 9.00D-12 for 1549 1548. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.642999892346E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8015832. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=9.45D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.15D-03 Max=3.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.52D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=3.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=9.96D-08 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=1.86D-08 Max=2.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.72D-09 Max=3.12D-08 NDo= 72 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000382085 0.000014658 0.000286972 2 6 -0.000384453 -0.000015978 0.000292395 3 6 -0.010577740 -0.002915610 0.005869816 4 6 0.001322025 -0.002538059 0.001008802 5 6 0.001327695 0.002534532 0.001005578 6 6 -0.010549893 0.002903074 0.005852117 7 1 0.000274063 -0.000103951 0.000339318 8 1 0.000047339 -0.000021978 -0.000316365 9 1 -0.000360082 -0.000129209 0.000333354 10 1 0.000622099 0.000200088 -0.000454684 11 1 0.000622224 -0.000199653 -0.000454906 12 1 -0.000359422 0.000129007 0.000332858 13 1 0.000275353 0.000104611 0.000341081 14 1 0.000047174 0.000021898 -0.000315303 15 6 0.001161684 -0.000140364 -0.000107278 16 6 0.007870628 0.002788629 -0.008881395 17 6 0.007856368 -0.002781663 -0.008866269 18 6 0.001159276 0.000142433 -0.000096511 19 8 -0.000238206 0.000001835 0.000944093 20 1 -0.000664307 -0.000124694 0.000656270 21 1 -0.000663977 0.000125733 0.000655776 22 8 0.000798635 -0.000813162 0.000787630 23 8 0.000795604 0.000817825 0.000786649 ------------------------------------------------------------------- Cartesian Forces: Max 0.010577740 RMS 0.003036177 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 = 0.000013453 at pt 14 Maximum DWI gradient std dev = 0.031219701 at pt 14 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.50160 # 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 -1.032266 0.760876 1.447849 2 6 0 -1.032098 -0.761093 1.447762 3 6 0 -1.482386 -1.368351 0.167427 4 6 0 -2.364679 -0.710540 -0.650458 5 6 0 -2.364991 0.710134 -0.650310 6 6 0 -1.482977 1.368155 0.167681 7 1 0 -1.744607 1.126035 2.242000 8 1 0 -0.018940 -1.147567 1.739855 9 1 0 -1.296148 -2.448380 0.052606 10 1 0 -2.947686 -1.247585 -1.414034 11 1 0 -2.948242 1.247078 -1.413771 12 1 0 -1.297060 2.448246 0.052943 13 1 0 -1.744579 -1.126497 2.241678 14 1 0 -0.019113 1.147547 1.739710 15 6 0 1.359710 -1.140125 -0.234734 16 6 0 0.263184 -0.691148 -1.129570 17 6 0 0.263033 0.691067 -1.129637 18 6 0 1.359489 1.140363 -0.234932 19 8 0 2.013437 0.000216 0.285954 20 1 0 -0.170633 -1.362364 -1.876029 21 1 0 -0.171153 1.362135 -1.875999 22 8 0 1.825947 2.216348 0.109617 23 8 0 1.826332 -2.215983 0.109993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521968 0.000000 3 C 2.525013 1.486869 0.000000 4 C 2.888474 2.486133 1.371165 0.000000 5 C 2.486162 2.888428 2.401621 1.420674 0.000000 6 C 1.486862 2.524994 2.736506 2.401608 1.371149 7 H 1.127585 2.167887 3.254931 3.481926 2.987190 8 H 2.180425 1.123019 2.159386 3.377437 3.829869 9 H 3.509367 2.205248 1.101967 2.157811 3.407745 10 H 3.986618 3.477934 2.159330 1.100619 2.180705 11 H 3.477963 3.986568 3.389600 2.180701 1.100619 12 H 2.205243 3.509356 3.822808 3.407713 2.157794 13 H 2.167886 1.127586 2.104699 2.986971 3.481626 14 H 1.123021 2.180431 3.308018 3.829761 3.377376 15 C 3.488041 2.948763 2.879467 3.772061 4.179660 16 C 3.229497 2.885358 2.277678 2.671252 3.016717 17 C 2.885499 3.229414 2.995006 3.016452 2.671447 18 C 2.948941 3.488078 3.812059 4.179466 3.772186 19 O 3.347373 3.347339 3.756035 4.533205 4.533344 20 H 4.037167 3.485862 2.428258 2.596293 3.257735 21 H 3.485827 4.036919 3.653830 3.257221 2.596217 22 O 3.475435 4.338688 4.878368 5.167760 4.517758 23 O 4.338562 3.475191 3.416049 4.517657 5.167921 6 7 8 9 10 6 C 0.000000 7 H 2.104725 0.000000 8 H 3.308171 2.898162 0.000000 9 H 3.822838 4.215567 2.483985 0.000000 10 H 3.389586 4.521952 4.305179 2.514064 0.000000 11 H 2.159317 3.850720 4.925494 4.305356 2.494664 12 H 1.101965 2.596249 4.172425 4.896626 4.305317 13 H 3.254717 2.252532 1.797248 2.596248 3.850501 14 H 2.159361 1.797245 2.295114 4.172269 4.925372 15 C 3.812384 4.572360 2.408263 2.974505 4.467209 16 C 2.995441 4.324449 2.919163 2.630005 3.271120 17 C 2.278165 3.948132 3.419659 3.699307 3.761379 18 C 2.879861 3.971248 3.321818 4.473720 5.064024 19 O 3.756349 4.383661 2.749871 4.123522 5.390706 20 H 3.654412 5.062379 3.625432 2.483113 2.817558 21 H 2.428487 4.414681 4.404109 4.416465 3.838383 22 O 3.416399 4.299383 4.168598 5.613415 6.091627 23 O 4.878617 5.335367 2.683838 3.131642 5.104086 11 12 13 14 15 11 H 0.000000 12 H 2.514052 0.000000 13 H 4.521612 4.215402 0.000000 14 H 4.305130 2.483978 2.898358 0.000000 15 C 5.064318 4.474102 3.971072 3.321599 0.000000 16 C 3.761747 3.699796 3.947905 3.419540 1.484817 17 C 3.271416 2.630601 4.324327 2.919097 2.314479 18 C 4.467393 2.975010 4.572471 2.408278 2.280488 19 O 5.390917 4.123898 4.383722 2.749733 1.413807 20 H 3.839007 4.417071 4.414572 4.404108 2.255036 21 H 2.817643 2.483570 5.062037 3.625260 3.361339 22 O 5.104221 3.132118 5.335630 2.683987 3.406151 23 O 6.091896 5.613721 4.299124 4.168330 1.222311 16 17 18 19 20 16 C 0.000000 17 C 1.382215 0.000000 18 C 2.314454 1.484783 0.000000 19 O 2.354800 2.354801 1.413827 0.000000 20 H 1.093585 2.227497 3.361267 3.361690 0.000000 21 H 2.227504 1.093575 2.255028 3.361741 2.724499 22 O 3.525812 2.510963 1.222310 2.231029 4.553713 23 O 2.510990 3.525837 3.406167 2.231033 2.942927 21 22 23 21 H 0.000000 22 O 2.942917 0.000000 23 O 4.553794 4.432331 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2119516 0.8723499 0.6719435 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6698691781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000077 0.000000 0.000137 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6383559. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8751792. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 148. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1677 148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 803. Iteration 1 A^-1*A deviation from orthogonality is 8.32D-14 for 1630 1629. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.665513759380E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7964920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.14D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=9.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.36D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=7.55D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=1.45D-08 Max=2.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=2.98D-08 NDo= 72 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000646832 0.000025299 0.000504590 2 6 -0.000649160 -0.000026560 0.000510147 3 6 -0.013029966 -0.003882594 0.007726180 4 6 0.001170989 -0.002475747 0.000949524 5 6 0.001176784 0.002472734 0.000945799 6 6 -0.013003441 0.003869740 0.007709076 7 1 0.000415837 -0.000130304 0.000514272 8 1 0.000067698 -0.000015333 -0.000472267 9 1 -0.000615651 -0.000203804 0.000515760 10 1 0.000722183 0.000216295 -0.000582811 11 1 0.000722543 -0.000215920 -0.000582932 12 1 -0.000615212 0.000203466 0.000515422 13 1 0.000416818 0.000130906 0.000516177 14 1 0.000067469 0.000015244 -0.000471410 15 6 0.001820179 0.000095092 -0.000608576 16 6 0.010215482 0.002512868 -0.011140803 17 6 0.010202195 -0.002506004 -0.011127662 18 6 0.001818055 -0.000092585 -0.000597502 19 8 0.000078974 0.000001935 0.001857920 20 1 -0.000691353 -0.000116293 0.000792182 21 1 -0.000690534 0.000116755 0.000792028 22 8 0.000524907 -0.000415722 0.000868197 23 8 0.000522036 0.000420532 0.000866688 ------------------------------------------------------------------- Cartesian Forces: Max 0.013029966 RMS 0.003797765 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 = 0.000010551 at pt 67 Maximum DWI gradient std dev = 0.016246707 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26185 NET REACTION COORDINATE UP TO THIS POINT = 0.76345 # 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 -1.033175 0.760893 1.448628 2 6 0 -1.033010 -0.761111 1.448548 3 6 0 -1.498427 -1.372939 0.176763 4 6 0 -2.363205 -0.713619 -0.649228 5 6 0 -2.363509 0.713210 -0.649085 6 6 0 -1.498989 1.372729 0.176998 7 1 0 -1.738351 1.124346 2.250270 8 1 0 -0.017646 -1.147654 1.732727 9 1 0 -1.306366 -2.451696 0.060806 10 1 0 -2.937978 -1.245011 -1.422930 11 1 0 -2.938528 1.244508 -1.422669 12 1 0 -1.307272 2.451555 0.061139 13 1 0 -1.738311 -1.124800 2.249976 14 1 0 -0.017823 1.147631 1.732592 15 6 0 1.362257 -1.139995 -0.235763 16 6 0 0.275850 -0.687755 -1.142950 17 6 0 0.275685 0.687682 -1.143003 18 6 0 1.362034 1.140236 -0.235948 19 8 0 2.013533 0.000217 0.287858 20 1 0 -0.181326 -1.366509 -1.867945 21 1 0 -0.181833 1.366283 -1.867914 22 8 0 1.826320 2.216072 0.110422 23 8 0 1.826702 -2.215703 0.110797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522004 0.000000 3 C 2.527319 1.486063 0.000000 4 C 2.888627 2.484419 1.365578 0.000000 5 C 2.484444 2.888583 2.404665 1.426830 0.000000 6 C 1.486058 2.527301 2.745668 2.404656 1.365567 7 H 1.127831 2.166844 3.254755 3.489362 2.994347 8 H 2.180495 1.123003 2.159743 3.371015 3.826083 9 H 3.510186 2.204228 1.101839 2.154522 3.411470 10 H 3.987201 3.479719 2.155850 1.100616 2.182540 11 H 3.479742 3.987153 3.388673 2.182538 1.100616 12 H 2.204222 3.510178 3.831014 3.411443 2.154506 13 H 2.166844 1.127833 2.101745 2.994152 3.489084 14 H 1.123006 2.180501 3.311506 3.825982 3.370957 15 C 3.491223 2.952586 2.899647 3.772508 4.181691 16 C 3.244750 2.904197 2.314990 2.684965 3.028667 17 C 2.904311 3.244660 3.022484 3.028398 2.685136 18 C 2.952748 3.491259 3.829963 4.181505 3.772626 19 O 3.347901 3.347872 3.772501 4.532497 4.532628 20 H 4.031270 3.477211 2.432206 2.583047 3.251581 21 H 3.477173 4.031033 3.662985 3.251087 2.582975 22 O 3.476356 4.339352 4.892785 5.168393 4.515542 23 O 4.339218 3.476114 3.430902 4.515442 5.168542 6 7 8 9 10 6 C 0.000000 7 H 2.101772 0.000000 8 H 3.311645 2.896663 0.000000 9 H 3.831035 4.215262 2.481258 0.000000 10 H 3.388661 4.532699 4.300696 2.513905 0.000000 11 H 2.155841 3.865921 4.920418 4.304251 2.489519 12 H 1.101837 2.596075 4.172726 4.903250 4.304214 13 H 3.254560 2.249146 1.796874 2.596092 3.865733 14 H 2.159720 1.796872 2.295285 4.172573 4.920301 15 C 3.830259 4.573989 2.403985 2.988321 4.462333 16 C 3.022898 4.342195 2.926972 2.657804 3.273776 17 C 2.315418 3.970053 3.424079 3.715875 3.760490 18 C 2.900005 3.974157 3.318680 4.484462 5.058501 19 O 3.772782 4.380794 2.744256 4.133419 5.384686 20 H 3.663530 5.058496 3.611028 2.482625 2.794983 21 H 2.432408 4.409164 4.394479 4.422838 3.822721 22 O 3.431230 4.298569 4.164941 5.621765 6.085130 23 O 4.893000 5.333187 2.678247 3.142341 5.098700 11 12 13 14 15 11 H 0.000000 12 H 2.513891 0.000000 13 H 4.532380 4.215106 0.000000 14 H 4.300648 2.481260 2.896845 0.000000 15 C 5.058790 4.484837 3.973997 3.318475 0.000000 16 C 3.760865 3.716365 3.969862 3.423979 1.485864 17 C 3.274055 2.658375 4.342071 2.926901 2.311736 18 C 4.462512 2.988814 4.574096 2.403999 2.280231 19 O 5.384893 4.133788 4.380857 2.744125 1.413656 20 H 3.823329 4.423430 4.409070 4.394486 2.257870 21 H 2.795074 2.483077 5.058175 3.610866 3.365941 22 O 5.098832 3.142814 5.333453 2.678407 3.405640 23 O 6.085392 5.622059 4.298311 4.164674 1.221868 16 17 18 19 20 16 C 0.000000 17 C 1.375436 0.000000 18 C 2.311710 1.485836 0.000000 19 O 2.353733 2.353739 1.413671 0.000000 20 H 1.093314 2.225781 3.365880 3.366427 0.000000 21 H 2.225784 1.093307 2.257861 3.366470 2.732792 22 O 3.522373 2.512274 1.221866 2.230817 4.558450 23 O 2.512300 3.522401 3.405654 2.230820 2.944270 21 22 23 21 H 0.000000 22 O 2.944255 0.000000 23 O 4.558523 4.431775 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2086483 0.8690797 0.6705099 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3229055222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000074 0.000000 0.000162 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6390733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8772300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1224. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 1603 174. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-12 for 1654 1631. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.691196399432E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7979454. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.14D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.40D-04 Max=4.28D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=8.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.76D-07 Max=3.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=6.37D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.03D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=2.47D-08 NDo= 72 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000979685 0.000047432 0.000845064 2 6 -0.000982190 -0.000048869 0.000850695 3 6 -0.013666260 -0.004082072 0.008357263 4 6 0.000919536 -0.002089639 0.000755123 5 6 0.000925512 0.002087036 0.000751179 6 6 -0.013643315 0.004070237 0.008342266 7 1 0.000518489 -0.000133264 0.000635976 8 1 0.000079826 0.000003365 -0.000576054 9 1 -0.000870934 -0.000282692 0.000677977 10 1 0.000719539 0.000205567 -0.000589431 11 1 0.000719948 -0.000205225 -0.000589632 12 1 -0.000870448 0.000282220 0.000677625 13 1 0.000519346 0.000133888 0.000637794 14 1 0.000079633 -0.000003451 -0.000575322 15 6 0.002535746 0.000184909 -0.001192485 16 6 0.010933161 0.002017447 -0.011791867 17 6 0.010923000 -0.002011758 -0.011781268 18 6 0.002533541 -0.000182290 -0.001182004 19 8 0.000147729 0.000001898 0.002478921 20 1 -0.000572097 -0.000118945 0.000681569 21 1 -0.000571321 0.000119316 0.000681372 22 8 0.000301953 -0.000187820 0.000953669 23 8 0.000299292 0.000192709 0.000951568 ------------------------------------------------------------------- Cartesian Forces: Max 0.013666260 RMS 0.004024134 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 = 0.000007030 at pt 45 Maximum DWI gradient std dev = 0.011483223 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26186 NET REACTION COORDINATE UP TO THIS POINT = 1.02531 # 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 -1.034465 0.760930 1.449790 2 6 0 -1.034304 -0.761151 1.449717 3 6 0 -1.514212 -1.377467 0.186302 4 6 0 -2.362137 -0.716017 -0.648344 5 6 0 -2.362435 0.715605 -0.648205 6 6 0 -1.514750 1.377243 0.186521 7 1 0 -1.731110 1.122800 2.259801 8 1 0 -0.016240 -1.147487 1.724570 9 1 0 -1.319756 -2.455768 0.070901 10 1 0 -2.928840 -1.242665 -1.431215 11 1 0 -2.929384 1.242167 -1.430957 12 1 0 -1.320655 2.455620 0.071229 13 1 0 -1.731061 -1.123246 2.259532 14 1 0 -0.016421 1.147464 1.724444 15 6 0 1.365524 -1.139785 -0.237472 16 6 0 0.288552 -0.685226 -1.156321 17 6 0 0.288377 0.685159 -1.156363 18 6 0 1.365299 1.140030 -0.237645 19 8 0 2.013642 0.000219 0.290171 20 1 0 -0.189396 -1.370022 -1.861598 21 1 0 -0.189891 1.369797 -1.861567 22 8 0 1.826521 2.215966 0.111284 23 8 0 1.826901 -2.215592 0.111656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522081 0.000000 3 C 2.529684 1.485387 0.000000 4 C 2.888988 2.483352 1.361295 0.000000 5 C 2.483373 2.888947 2.407661 1.431622 0.000000 6 C 1.485384 2.529668 2.754710 2.407655 1.361287 7 H 1.127999 2.165882 3.255423 3.498106 3.003477 8 H 2.180446 1.123056 2.159417 3.364538 3.821754 9 H 3.511392 2.203257 1.101755 2.151884 3.414952 10 H 3.987887 3.481507 2.153068 1.100635 2.183745 11 H 3.481524 3.987842 3.388320 2.183743 1.100635 12 H 2.203250 3.511387 3.839695 3.414930 2.151869 13 H 2.165883 1.128000 2.099984 3.003304 3.497848 14 H 1.123057 2.180452 3.314293 3.821658 3.364484 15 C 3.495644 2.957895 2.920438 3.774103 4.184359 16 C 3.260913 2.923550 2.351976 2.699099 3.041092 17 C 2.923643 3.260820 3.050655 3.040822 2.699251 18 C 2.958044 3.495679 3.848260 4.184180 3.774215 19 O 3.348784 3.348761 3.788741 4.532245 4.532370 20 H 4.027455 3.471224 2.439075 2.573036 3.247193 21 H 3.471184 4.027229 3.673561 3.246719 2.572967 22 O 3.477639 4.340385 4.907024 5.168986 4.513896 23 O 4.340243 3.477399 3.445441 4.513797 5.169124 6 7 8 9 10 6 C 0.000000 7 H 2.100010 0.000000 8 H 3.314422 2.895075 0.000000 9 H 3.839709 4.215050 2.478986 0.000000 10 H 3.388309 4.544621 4.295495 2.513388 0.000000 11 H 2.153061 3.882241 4.914693 4.303626 2.484832 12 H 1.101754 2.595136 4.173418 4.911388 4.303592 13 H 3.255244 2.246047 1.796491 2.595167 3.882080 14 H 2.159397 1.796490 2.294951 4.173268 4.914579 15 C 3.848530 4.576550 2.399779 3.006266 4.458382 16 C 3.051049 4.360949 2.933618 2.688409 3.276876 17 C 2.352357 3.992497 3.427996 3.735998 3.760656 18 C 2.920765 3.978101 3.315370 4.498275 5.053858 19 O 3.788996 4.377533 2.737727 4.146262 5.379225 20 H 3.674074 5.057368 3.597236 2.488194 2.775969 21 H 2.439257 4.407044 4.384890 4.432378 3.809462 22 O 3.445752 4.297427 4.160683 5.632565 6.079053 23 O 4.907210 5.330932 2.671986 3.156073 5.093536 11 12 13 14 15 11 H 0.000000 12 H 2.513372 0.000000 13 H 4.544322 4.214901 0.000000 14 H 4.295449 2.478996 2.895243 0.000000 15 C 5.054141 4.498643 3.977957 3.315176 0.000000 16 C 3.761034 3.736487 3.992336 3.427910 1.486869 17 C 3.277140 2.688958 4.360825 2.933544 2.309768 18 C 4.458557 3.006747 4.576654 2.399792 2.279816 19 O 5.379426 4.146621 4.377597 2.737602 1.413532 20 H 3.810055 4.432956 4.406965 4.384901 2.260215 21 H 2.776065 2.488642 5.057067 3.597083 3.369720 22 O 5.093665 3.156541 5.331201 2.672156 3.405175 23 O 6.079309 5.632847 4.297172 4.160417 1.221523 16 17 18 19 20 16 C 0.000000 17 C 1.370384 0.000000 18 C 2.309742 1.486846 0.000000 19 O 2.353319 2.353326 1.413545 0.000000 20 H 1.093067 2.224722 3.369668 3.370615 0.000000 21 H 2.224724 1.093062 2.260206 3.370650 2.739819 22 O 3.519813 2.513202 1.221522 2.230819 4.562400 23 O 2.513226 3.519842 3.405186 2.230821 2.945195 21 22 23 21 H 0.000000 22 O 2.945176 0.000000 23 O 4.562464 4.431559 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2050700 0.8655504 0.6689534 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9362871631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000074 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6426835. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8875200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1669 78. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-13 for 1579 1532. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.717308775241E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8052436. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=2.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.36D-04 Max=3.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.92D-05 Max=6.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=2.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.66D-08 Max=4.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.35D-09 Max=9.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001304419 0.000063427 0.001187619 2 6 -0.001306933 -0.000064981 0.001192978 3 6 -0.013227623 -0.003836794 0.008285226 4 6 0.000647400 -0.001576099 0.000504535 5 6 0.000653264 0.001573962 0.000500470 6 6 -0.013208848 0.003826508 0.008272750 7 1 0.000576795 -0.000115353 0.000699942 8 1 0.000076019 0.000025789 -0.000631836 9 1 -0.001083839 -0.000329550 0.000799692 10 1 0.000652442 0.000177347 -0.000533270 11 1 0.000652897 -0.000177073 -0.000533557 12 1 -0.001083256 0.000328946 0.000799295 13 1 0.000577508 0.000115960 0.000701571 14 1 0.000075878 -0.000025876 -0.000631244 15 6 0.003095617 0.000231467 -0.001792874 16 6 0.010727741 0.001432511 -0.011461865 17 6 0.010720827 -0.001428091 -0.011454092 18 6 0.003093433 -0.000228849 -0.001783549 19 8 0.000103705 0.000001747 0.002837965 20 1 -0.000378235 -0.000099322 0.000495481 21 1 -0.000377495 0.000099601 0.000495260 22 8 0.000159704 -0.000042644 0.001026077 23 8 0.000157415 0.000047369 0.001023428 ------------------------------------------------------------------- Cartesian Forces: Max 0.013227623 RMS 0.003937222 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 = 0.000004165 at pt 34 Maximum DWI gradient std dev = 0.009007980 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26186 NET REACTION COORDINATE UP TO THIS POINT = 1.28717 # 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 -1.036181 0.760978 1.451376 2 6 0 -1.036022 -0.761200 1.451308 3 6 0 -1.529732 -1.381754 0.195927 4 6 0 -2.361372 -0.717847 -0.647759 5 6 0 -2.361663 0.717433 -0.647625 6 6 0 -1.530249 1.381520 0.196133 7 1 0 -1.723093 1.121556 2.270347 8 1 0 -0.014849 -1.147040 1.715571 9 1 0 -1.336310 -2.460446 0.082848 10 1 0 -2.920458 -1.240616 -1.438713 11 1 0 -2.920995 1.240121 -1.438460 12 1 0 -1.337200 2.460289 0.083170 13 1 0 -1.723036 -1.121994 2.270101 14 1 0 -0.015032 1.147015 1.715452 15 6 0 1.369494 -1.139529 -0.239917 16 6 0 0.301197 -0.683366 -1.169545 17 6 0 0.301016 0.683303 -1.169580 18 6 0 1.369266 1.139777 -0.240080 19 8 0 2.013698 0.000220 0.292795 20 1 0 -0.194682 -1.372894 -1.857285 21 1 0 -0.195167 1.372671 -1.857256 22 8 0 1.826633 2.215960 0.112227 23 8 0 1.827012 -2.215582 0.112597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522179 0.000000 3 C 2.532005 1.484863 0.000000 4 C 2.889537 2.482844 1.358015 0.000000 5 C 2.482863 2.889499 2.410452 1.435279 0.000000 6 C 1.484861 2.531990 2.763274 2.410448 1.358009 7 H 1.128086 2.165101 3.256865 3.508012 3.014241 8 H 2.180241 1.123166 2.158536 3.357931 3.816869 9 H 3.512907 2.202337 1.101714 2.149695 3.418165 10 H 3.988671 3.483269 2.150834 1.100670 2.184497 11 H 3.483282 3.988630 3.388372 2.184496 1.100670 12 H 2.202330 3.512906 3.848517 3.418148 2.149683 13 H 2.165102 1.128087 2.099295 3.014086 3.507772 14 H 1.123167 2.180247 3.316315 3.816776 3.357879 15 C 3.501381 2.964774 2.941792 3.776706 4.187608 16 C 3.277795 2.943312 2.388422 2.713433 3.053761 17 C 2.943389 3.277700 3.079076 3.053494 2.713569 18 C 2.964909 3.501417 3.866834 4.187436 3.776811 19 O 3.350048 3.350031 3.804620 4.532273 4.532391 20 H 4.026012 3.468258 2.449105 2.566434 3.244773 21 H 3.468216 4.025797 3.685577 3.244316 2.566369 22 O 3.479367 4.341822 4.920949 5.169544 4.512736 23 O 4.341672 3.479129 3.459760 4.512639 5.169672 6 7 8 9 10 6 C 0.000000 7 H 2.099318 0.000000 8 H 3.316435 2.893510 0.000000 9 H 3.848525 4.214912 2.477312 0.000000 10 H 3.388362 4.557485 4.289618 2.512501 0.000000 11 H 2.150828 3.899266 4.908373 4.303463 2.480737 12 H 1.101713 2.593234 4.174466 4.920735 4.303433 13 H 3.256700 2.243550 1.796116 2.593277 3.899128 14 H 2.158519 1.796114 2.294055 4.174319 4.908262 15 C 3.867083 4.580177 2.395912 3.028262 4.455448 16 C 3.079452 4.380451 2.939179 2.721752 3.280555 17 C 2.388767 4.015243 3.431330 3.759331 3.761886 18 C 2.942093 3.983122 3.312080 4.515088 5.050220 19 O 3.804851 4.373981 2.730476 4.161911 5.374355 20 H 3.686063 5.059216 3.584501 2.500040 2.760897 21 H 2.449271 4.408483 4.375677 4.445109 3.798902 22 O 3.460056 4.296016 4.155904 5.645693 6.073567 23 O 4.921110 5.328754 2.665288 3.172924 5.088771 11 12 13 14 15 11 H 0.000000 12 H 2.512484 0.000000 13 H 4.557205 4.214771 0.000000 14 H 4.289574 2.477329 2.893668 0.000000 15 C 5.050498 4.515447 3.982993 3.311897 0.000000 16 C 3.762265 3.759815 4.015106 3.431254 1.487801 17 C 3.280807 2.722281 4.380330 2.939102 2.308384 18 C 4.455617 3.028730 4.580278 2.395922 2.279305 19 O 5.374550 4.162259 4.374046 2.730354 1.413439 20 H 3.799480 4.445673 4.408416 4.375690 2.262075 21 H 2.760996 2.500482 5.058934 3.584357 3.372698 22 O 5.088896 3.173387 5.329025 2.665466 3.404745 23 O 6.073815 5.645961 4.295765 4.155638 1.221262 16 17 18 19 20 16 C 0.000000 17 C 1.366669 0.000000 18 C 2.308360 1.487783 0.000000 19 O 2.353378 2.353386 1.413449 0.000000 20 H 1.092855 2.224096 3.372655 3.374201 0.000000 21 H 2.224097 1.092851 2.262067 3.374229 2.745565 22 O 3.517952 2.513877 1.221260 2.230942 4.565585 23 O 2.513899 3.517979 3.404754 2.230943 2.945811 21 22 23 21 H 0.000000 22 O 2.945790 0.000000 23 O 4.565642 4.431543 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2013111 0.8617837 0.6672994 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5170776428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000082 0.000000 0.000195 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6448133. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8937228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 7.37D-15 for 1525 460. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 349. Iteration 1 A^-1*A deviation from orthogonality is 6.72D-14 for 1710 1673. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.742400868951E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8096185. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=2.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.33D-04 Max=3.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.74D-05 Max=6.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.02D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.21D-07 Max=2.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.27D-08 Max=4.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.89D-09 Max=5.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001575922 0.000067596 0.001469419 2 6 -0.001578279 -0.000069186 0.001474256 3 6 -0.012294575 -0.003345053 0.007819073 4 6 0.000440515 -0.001127501 0.000287717 5 6 0.000446012 0.001125825 0.000283647 6 6 -0.012279807 0.003336431 0.007809045 7 1 0.000591575 -0.000085950 0.000709935 8 1 0.000058213 0.000046161 -0.000644102 9 1 -0.001227314 -0.000339977 0.000872993 10 1 0.000555010 0.000141879 -0.000448994 11 1 0.000555509 -0.000141687 -0.000449362 12 1 -0.001226675 0.000339283 0.000872573 13 1 0.000592132 0.000086508 0.000711310 14 1 0.000058130 -0.000046256 -0.000643663 15 6 0.003463405 0.000236755 -0.002272079 16 6 0.010070089 0.000976308 -0.010617421 17 6 0.010066100 -0.000973005 -0.010612291 18 6 0.003461435 -0.000234232 -0.002264285 19 8 0.000017360 0.000001557 0.002938897 20 1 -0.000185299 -0.000074469 0.000302060 21 1 -0.000184639 0.000074672 0.000301801 22 8 0.000089408 0.000033703 0.001051300 23 8 0.000087615 -0.000029361 0.001048172 ------------------------------------------------------------------- Cartesian Forces: Max 0.012294575 RMS 0.003696207 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 = 0.000002202 at pt 34 Maximum DWI gradient std dev = 0.007087979 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26188 NET REACTION COORDINATE UP TO THIS POINT = 1.54905 # 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 -1.038337 0.761024 1.453380 2 6 0 -1.038181 -0.761248 1.453318 3 6 0 -1.544992 -1.385673 0.205552 4 6 0 -2.360819 -0.719236 -0.647419 5 6 0 -2.361104 0.718820 -0.647290 6 6 0 -1.545493 1.385429 0.205746 7 1 0 -1.714602 1.120708 2.281572 8 1 0 -0.013625 -1.146328 1.705995 9 1 0 -1.355701 -2.465502 0.096444 10 1 0 -2.912966 -1.238906 -1.445316 11 1 0 -2.913495 1.238414 -1.445069 12 1 0 -1.356581 2.465335 0.096760 13 1 0 -1.714539 -1.121139 2.281346 14 1 0 -0.013811 1.146301 1.705881 15 6 0 1.374099 -1.139255 -0.243049 16 6 0 0.313750 -0.681981 -1.182520 17 6 0 0.313565 0.681922 -1.182549 18 6 0 1.373869 1.139506 -0.243203 19 8 0 2.013683 0.000222 0.295604 20 1 0 -0.197352 -1.375168 -1.854994 21 1 0 -0.197826 1.374945 -1.854968 22 8 0 1.826719 2.216011 0.113238 23 8 0 1.827096 -2.215629 0.113604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522273 0.000000 3 C 2.534184 1.484481 0.000000 4 C 2.890240 2.482788 1.355460 0.000000 5 C 2.482803 2.890205 2.412938 1.438056 0.000000 6 C 1.484479 2.534171 2.771102 2.412936 1.355456 7 H 1.128099 2.164558 3.258922 3.518803 3.026171 8 H 2.179871 1.123319 2.157243 3.351161 3.811480 9 H 3.514607 2.201455 1.101710 2.147799 3.421094 10 H 3.989536 3.484976 2.149013 1.100710 2.184969 11 H 3.484986 3.989498 3.388684 2.184968 1.100710 12 H 2.201448 3.514608 3.857149 3.421080 2.147787 13 H 2.164559 1.128101 2.099439 3.026032 3.518580 14 H 1.123320 2.179878 3.317589 3.811390 3.351110 15 C 3.508387 2.973154 2.963622 3.780152 4.191371 16 C 3.295204 2.963383 2.424221 2.727827 3.066522 17 C 2.963447 3.295111 3.107412 3.066258 2.727951 18 C 2.973278 3.508424 3.885571 4.191206 3.780249 19 O 3.351730 3.351718 3.820077 4.532459 4.532570 20 H 4.026899 3.468259 2.462132 2.563020 3.244249 21 H 3.468217 4.026696 3.698866 3.243810 2.562958 22 O 3.481596 4.343678 4.934480 5.170082 4.511966 23 O 4.343521 3.481360 3.473940 4.511871 5.170200 6 7 8 9 10 6 C 0.000000 7 H 2.099458 0.000000 8 H 3.317703 2.892069 0.000000 9 H 3.857153 4.214794 2.476295 0.000000 10 H 3.388676 4.570946 4.283165 2.511302 0.000000 11 H 2.149008 3.916509 4.901575 4.303716 2.477320 12 H 1.101709 2.590290 4.175796 4.930837 4.303689 13 H 3.258768 2.241848 1.795764 2.590341 3.916389 14 H 2.157229 1.795763 2.292628 4.175652 4.901465 15 C 3.885802 4.584890 2.392614 3.053849 4.453572 16 C 3.107772 4.400435 2.943859 2.757492 3.284954 17 C 2.424537 4.038085 3.434128 3.785307 3.764191 18 C 2.963901 3.989172 3.309010 4.534533 5.047661 19 O 3.820289 4.370317 2.722822 4.179977 5.370113 20 H 3.699328 5.063854 3.573061 2.517680 2.749720 21 H 2.462288 4.413185 4.367059 4.460686 3.791045 22 O 3.474225 4.294452 4.150791 5.660798 6.068786 23 O 4.934619 5.326805 2.658452 3.192636 5.084526 11 12 13 14 15 11 H 0.000000 12 H 2.511285 0.000000 13 H 4.570684 4.214659 0.000000 14 H 4.283123 2.476319 2.892217 0.000000 15 C 5.047933 4.534882 3.989058 3.308834 0.000000 16 C 3.764566 3.785784 4.037967 3.434060 1.488639 17 C 3.285196 2.758003 4.400319 2.943782 2.307397 18 C 4.453735 3.054302 4.584989 2.392620 2.278761 19 O 5.370302 4.180312 4.370385 2.722702 1.413372 20 H 3.791607 4.461235 4.413127 4.367072 2.263511 21 H 2.749821 2.518116 5.063590 3.572924 3.374972 22 O 5.084648 3.193092 5.327079 2.658635 3.404352 23 O 6.069026 5.661052 4.294204 4.150525 1.221061 16 17 18 19 20 16 C 0.000000 17 C 1.363903 0.000000 18 C 2.307376 1.488623 0.000000 19 O 2.353726 2.353732 1.413380 0.000000 20 H 1.092683 2.223699 3.374936 3.377195 0.000000 21 H 2.223700 1.092680 2.263503 3.377218 2.750113 22 O 3.516592 2.514384 1.221059 2.231129 4.568081 23 O 2.514405 3.516617 3.404359 2.231129 2.946208 21 22 23 21 H 0.000000 22 O 2.946186 0.000000 23 O 4.568130 4.431640 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1974616 0.8578118 0.6655686 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0733228447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000098 0.000000 0.000206 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6488021. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9051507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 454. Iteration 1 A*A^-1 deviation from orthogonality is 9.99D-15 for 1551 454. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-12 for 1346 1334. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.765819866633E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8177126. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.12D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.31D-04 Max=3.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.60D-05 Max=6.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.01D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.73D-06 Max=2.07D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.03D-07 Max=2.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.06D-08 Max=4.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.88D-09 Max=5.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001781384 0.000061504 0.001665601 2 6 -0.001783471 -0.000063043 0.001669781 3 6 -0.011200891 -0.002777958 0.007190118 4 6 0.000300083 -0.000790526 0.000126852 5 6 0.000305049 0.000789264 0.000122908 6 6 -0.011189591 0.002770844 0.007182240 7 1 0.000570107 -0.000055343 0.000680520 8 1 0.000030798 0.000060573 -0.000622274 9 1 -0.001298485 -0.000319681 0.000901685 10 1 0.000452124 0.000106546 -0.000361195 11 1 0.000452653 -0.000106433 -0.000361625 12 1 -0.001297880 0.000318948 0.000901301 13 1 0.000570506 0.000055834 0.000681626 14 1 0.000030765 -0.000060678 -0.000621986 15 6 0.003640697 0.000213479 -0.002567957 16 6 0.009252878 0.000666212 -0.009582513 17 6 0.009251148 -0.000663734 -0.009579666 18 6 0.003639103 -0.000211119 -0.002561842 19 8 -0.000054266 0.000001348 0.002824540 20 1 -0.000028891 -0.000051869 0.000137920 21 1 -0.000028289 0.000052004 0.000137604 22 8 0.000084244 0.000062763 0.001019936 23 8 0.000082994 -0.000058935 0.001016430 ------------------------------------------------------------------- Cartesian Forces: Max 0.011200891 RMS 0.003397646 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 = 0.000001000 at pt 34 Maximum DWI gradient std dev = 0.005678896 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26190 NET REACTION COORDINATE UP TO THIS POINT = 1.81095 # 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 -1.040935 0.761058 1.455773 2 6 0 -1.040782 -0.761284 1.455716 3 6 0 -1.560020 -1.389161 0.215134 4 6 0 -2.360416 -0.720296 -0.647271 5 6 0 -2.360694 0.719879 -0.647148 6 6 0 -1.560507 1.388907 0.215319 7 1 0 -1.705980 1.120264 2.293145 8 1 0 -0.012724 -1.145405 1.696138 9 1 0 -1.377439 -2.470697 0.111407 10 1 0 -2.906403 -1.237544 -1.451013 11 1 0 -2.906923 1.237053 -1.450773 12 1 0 -1.378310 2.470519 0.111717 13 1 0 -1.705912 -1.120689 2.292936 14 1 0 -0.012911 1.145376 1.696028 15 6 0 1.379236 -1.138989 -0.246746 16 6 0 0.326217 -0.680924 -1.195193 17 6 0 0.326031 0.680868 -1.195220 18 6 0 1.379004 1.139244 -0.246893 19 8 0 2.013621 0.000223 0.298458 20 1 0 -0.197735 -1.376914 -1.854542 21 1 0 -0.198198 1.376691 -1.854521 22 8 0 1.826839 2.216089 0.114279 23 8 0 1.827215 -2.215704 0.114642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522342 0.000000 3 C 2.536154 1.484211 0.000000 4 C 2.891061 2.483076 1.353424 0.000000 5 C 2.483090 2.891029 2.415090 1.440175 0.000000 6 C 1.484208 2.536143 2.778068 2.415089 1.353421 7 H 1.128054 2.164255 3.261388 3.530155 3.038796 8 H 2.179356 1.123501 2.155670 3.344240 3.805684 9 H 3.516360 2.200590 1.101732 2.146099 3.423736 10 H 3.990462 3.486609 2.147506 1.100750 2.185293 11 H 3.486617 3.990428 3.389159 2.185292 1.100750 12 H 2.200583 3.516363 3.865339 3.423725 2.146089 13 H 2.164257 1.128055 2.100149 3.038669 3.529946 14 H 1.123502 2.179362 3.318203 3.805596 3.344190 15 C 3.516530 2.982872 2.985824 3.784273 4.195568 16 C 3.313010 2.983700 2.459372 2.742219 3.079301 17 C 2.983754 3.312921 3.135492 3.079043 2.742334 18 C 2.982986 3.516568 3.904377 4.195409 3.784364 19 O 3.353887 3.353881 3.835132 4.532742 4.532847 20 H 4.029900 3.470956 2.477807 2.562390 3.245417 21 H 3.470915 4.029709 3.713215 3.244995 2.562331 22 O 3.484373 4.345970 4.947607 5.170631 4.511524 23 O 4.345806 3.484139 3.488070 4.511431 5.170740 6 7 8 9 10 6 C 0.000000 7 H 2.100164 0.000000 8 H 3.318312 2.890811 0.000000 9 H 3.865340 4.214608 2.475928 0.000000 10 H 3.389152 4.584648 4.276264 2.509891 0.000000 11 H 2.147501 3.933552 4.894440 4.304316 2.474597 12 H 1.101732 2.586345 4.177334 4.941216 4.304292 13 H 3.261243 2.240953 1.795457 2.586404 3.933445 14 H 2.155657 1.795456 2.290780 4.177193 4.894331 15 C 3.904594 4.590624 2.390062 3.082366 4.452716 16 C 3.135836 4.420701 2.947952 2.795163 3.290153 17 C 2.459667 4.060889 3.436565 3.813325 3.767541 18 C 2.986084 3.996158 3.306342 4.556098 5.046161 19 O 3.835328 4.366772 2.715151 4.199967 5.366503 20 H 3.713655 5.070898 3.563026 2.540279 2.742106 21 H 2.477957 4.420666 4.359191 4.478602 3.785686 22 O 3.488345 4.292913 4.145590 5.677444 6.064760 23 O 4.947728 5.325225 2.651801 3.214785 5.080867 11 12 13 14 15 11 H 0.000000 12 H 2.509875 0.000000 13 H 4.584401 4.214477 0.000000 14 H 4.276222 2.475957 2.890952 0.000000 15 C 5.046426 4.556436 3.996056 3.306171 0.000000 16 C 3.767911 3.813793 4.060787 3.436500 1.489370 17 C 3.290386 2.795660 4.420592 2.947874 2.306669 18 C 4.452872 3.082804 4.590723 2.390064 2.278233 19 O 5.366685 4.200289 4.366842 2.715033 1.413328 20 H 3.786232 4.479137 4.420613 4.359202 2.264608 21 H 2.742207 2.540712 5.070652 3.562897 3.376668 22 O 5.080985 3.215233 5.325502 2.651987 3.404003 23 O 6.064991 5.677683 4.292670 4.145323 1.220902 16 17 18 19 20 16 C 0.000000 17 C 1.361792 0.000000 18 C 2.306652 1.489357 0.000000 19 O 2.354206 2.354211 1.413334 0.000000 20 H 1.092551 2.223399 3.376638 3.379646 0.000000 21 H 2.223399 1.092549 2.264601 3.379663 2.753605 22 O 3.515575 2.514779 1.220900 2.231338 4.569991 23 O 2.514798 3.515597 3.404008 2.231338 2.946468 21 22 23 21 H 0.000000 22 O 2.946445 0.000000 23 O 4.570033 4.431793 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1935904 0.8536625 0.6637725 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6115443730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000122 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6506005. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9103692. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 6.26D-15 for 1331 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-13 for 1354 1342. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.787356867407E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8213968. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.12D-03 Max=2.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.29D-04 Max=3.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.49D-05 Max=6.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.00D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=2.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=4.92D-08 Max=4.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.85D-09 Max=6.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001927930 0.000049812 0.001779887 2 6 -0.001929698 -0.000051253 0.001783375 3 6 -0.010121638 -0.002240689 0.006532859 4 6 0.000205626 -0.000555128 0.000022169 5 6 0.000209969 0.000554194 0.000018480 6 6 -0.010113179 0.002234831 0.006526775 7 1 0.000523310 -0.000030418 0.000628514 8 1 -0.000001362 0.000067715 -0.000577538 9 1 -0.001307144 -0.000279337 0.000893912 10 1 0.000359315 0.000075993 -0.000283251 11 1 0.000359855 -0.000075944 -0.000283710 12 1 -0.001306506 0.000278628 0.000893518 13 1 0.000523565 0.000030835 0.000629371 14 1 -0.000001361 -0.000067825 -0.000577386 15 6 0.003654758 0.000174959 -0.002680318 16 6 0.008429904 0.000464191 -0.008545126 17 6 0.008429651 -0.000462280 -0.008544009 18 6 0.003653625 -0.000172790 -0.002675852 19 8 -0.000078329 0.000001154 0.002557402 20 1 0.000084635 -0.000033367 0.000013906 21 1 0.000085190 0.000033452 0.000013538 22 8 0.000134230 0.000064143 0.000938625 23 8 0.000133513 -0.000060877 0.000934857 ------------------------------------------------------------------- Cartesian Forces: Max 0.010121638 RMS 0.003093175 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 = 0.000000316 at pt 34 Maximum DWI gradient std dev = 0.004755945 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26192 NET REACTION COORDINATE UP TO THIS POINT = 2.07287 # 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 -1.043980 0.761074 1.458516 2 6 0 -1.043829 -0.761302 1.458464 3 6 0 -1.574861 -1.392213 0.224665 4 6 0 -2.360128 -0.721114 -0.647260 5 6 0 -2.360400 0.720696 -0.647142 6 6 0 -1.575336 1.391951 0.224842 7 1 0 -1.697542 1.120161 2.304813 8 1 0 -0.012286 -1.144346 1.686273 9 1 0 -1.400928 -2.475810 0.127391 10 1 0 -2.900705 -1.236502 -1.455885 11 1 0 -2.901216 1.236011 -1.455654 12 1 0 -1.401788 2.475621 0.127694 13 1 0 -1.697472 -1.120579 2.304619 14 1 0 -0.012473 1.144315 1.686164 15 6 0 1.384782 -1.138750 -0.250858 16 6 0 0.338631 -0.680092 -1.207563 17 6 0 0.338445 0.680039 -1.207590 18 6 0 1.384549 1.139008 -0.250999 19 8 0 2.013560 0.000224 0.301223 20 1 0 -0.196192 -1.378213 -1.855678 21 1 0 -0.196645 1.377990 -1.855664 22 8 0 1.827056 2.216175 0.115306 23 8 0 1.827431 -2.215786 0.115664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522375 0.000000 3 C 2.537886 1.484016 0.000000 4 C 2.891957 2.483612 1.351766 0.000000 5 C 2.483624 2.891929 2.416920 1.441810 0.000000 6 C 1.484014 2.537877 2.784164 2.416920 1.351763 7 H 1.127965 2.164151 3.264061 3.541758 3.051719 8 H 2.178736 1.123700 2.153921 3.337193 3.799584 9 H 3.518057 2.199730 1.101770 2.144553 3.426097 10 H 3.991425 3.488157 2.146243 1.100783 2.185548 11 H 3.488163 3.991394 3.389728 2.185547 1.100783 12 H 2.199724 3.518061 3.872918 3.426089 2.144544 13 H 2.164153 1.127966 2.101197 3.051602 3.541562 14 H 1.123701 2.178742 3.318284 3.799496 3.337143 15 C 3.525646 2.993727 3.008297 3.788919 4.200115 16 C 3.331149 3.004246 2.493962 2.756615 3.092094 17 C 3.004295 3.331065 3.163277 3.091844 2.756723 18 C 2.993832 3.525686 3.923193 4.199962 3.789005 19 O 3.356601 3.356600 3.849871 4.533111 4.533211 20 H 4.034746 3.476005 2.495747 2.564113 3.248042 21 H 3.475968 4.034568 3.728441 3.247636 2.564058 22 O 3.487748 4.348727 4.960389 5.171236 4.511382 23 O 4.348557 3.487517 3.502249 4.511291 5.171337 6 7 8 9 10 6 C 0.000000 7 H 2.101210 0.000000 8 H 3.318389 2.889753 0.000000 9 H 3.872917 4.214280 2.476133 0.000000 10 H 3.389721 4.598295 4.269030 2.508382 0.000000 11 H 2.146238 3.950109 4.887097 4.305173 2.472513 12 H 1.101770 2.581586 4.179000 4.951431 4.305152 13 H 3.263924 2.240741 1.795207 2.581649 3.950013 14 H 2.153910 1.795207 2.288661 4.178862 4.886987 15 C 3.923396 4.597266 2.388369 3.113034 4.452757 16 C 3.163608 4.441137 2.951773 2.834215 3.296143 17 C 2.494241 4.083616 3.438871 3.842783 3.771853 18 C 3.008542 4.003974 3.304221 4.579189 5.045612 19 O 3.850054 4.363589 2.707851 4.221338 5.363481 20 H 3.728862 5.079923 3.554424 2.566841 2.737573 21 H 2.495894 4.430433 4.352182 4.498287 3.782504 22 O 3.502516 4.291617 4.140558 5.695151 6.061464 23 O 4.960495 5.324129 2.645629 3.238836 5.077799 11 12 13 14 15 11 H 0.000000 12 H 2.508367 0.000000 13 H 4.598062 4.214153 0.000000 14 H 4.268988 2.476166 2.889888 0.000000 15 C 5.045870 4.579514 4.003883 3.304052 0.000000 16 C 3.772215 3.843240 4.083524 3.438807 1.489995 17 C 3.296368 2.834697 4.441036 2.951695 2.306112 18 C 4.452907 3.113457 4.597366 2.388367 2.277759 19 O 5.363656 4.221647 4.363664 2.707733 1.413301 20 H 3.783033 4.498807 4.430383 4.352189 2.265452 21 H 2.737675 2.567269 5.079694 3.554303 3.377914 22 O 5.077912 3.239274 5.324408 2.645817 3.403704 23 O 6.061687 5.695375 4.291380 4.140289 1.220771 16 17 18 19 20 16 C 0.000000 17 C 1.360132 0.000000 18 C 2.306098 1.489984 0.000000 19 O 2.354709 2.354713 1.413305 0.000000 20 H 1.092457 2.223119 3.377890 3.381615 0.000000 21 H 2.223119 1.092455 2.265445 3.381628 2.756203 22 O 3.514791 2.515100 1.220770 2.231543 4.571426 23 O 2.515117 3.514809 3.403708 2.231542 2.946654 21 22 23 21 H 0.000000 22 O 2.946633 0.000000 23 O 4.571460 4.431961 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1897428 0.8493537 0.6619144 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1361426531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000148 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6483995. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1698. Iteration 1 A*A^-1 deviation from orthogonality is 6.06D-15 for 1328 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 6.66D-14 for 1210 1199. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.807017141843E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8169542. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.12D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.27D-04 Max=3.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.40D-05 Max=6.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.94D-06 Max=1.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.79D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=4.81D-08 Max=4.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.71D-09 Max=7.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002031642 0.000037897 0.001829840 2 6 -0.002033090 -0.000039181 0.001832682 3 6 -0.009128803 -0.001781024 0.005908551 4 6 0.000136024 -0.000395944 -0.000032085 5 6 0.000139768 0.000395284 -0.000035436 6 6 -0.009122431 0.001776159 0.005903825 7 1 0.000462150 -0.000013464 0.000567702 8 1 -0.000034197 0.000068569 -0.000520347 9 1 -0.001265147 -0.000229236 0.000857138 10 1 0.000283646 0.000052201 -0.000220393 11 1 0.000284179 -0.000052193 -0.000220855 12 1 -0.001264529 0.000228571 0.000856758 13 1 0.000462288 0.000013811 0.000568355 14 1 -0.000034178 -0.000068683 -0.000520299 15 6 0.003548070 0.000132710 -0.002645629 16 6 0.007663352 0.000332543 -0.007590354 17 6 0.007664010 -0.000331021 -0.007590435 18 6 0.003547420 -0.000130770 -0.002642627 19 8 -0.000047019 0.000001000 0.002201688 20 1 0.000161823 -0.000019069 -0.000073676 21 1 0.000162334 0.000019120 -0.000074089 22 8 0.000223082 0.000051809 0.000821790 23 8 0.000222890 -0.000049088 0.000817896 ------------------------------------------------------------------- Cartesian Forces: Max 0.009128803 RMS 0.002805533 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 = 0.000000043 at pt 16 Maximum DWI gradient std dev = 0.004263922 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26194 NET REACTION COORDINATE UP TO THIS POINT = 2.33481 # 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 -1.047486 0.761072 1.461579 2 6 0 -1.047337 -0.761302 1.461531 3 6 0 -1.589567 -1.394862 0.234151 4 6 0 -2.359942 -0.721757 -0.647326 5 6 0 -2.360208 0.721337 -0.647213 6 6 0 -1.590033 1.394592 0.234321 7 1 0 -1.689547 1.120307 2.316416 8 1 0 -0.012425 -1.143223 1.676615 9 1 0 -1.425540 -2.480663 0.144024 10 1 0 -2.895733 -1.235726 -1.460067 11 1 0 -2.896233 1.235236 -1.459845 12 1 0 -1.426388 2.480461 0.144320 13 1 0 -1.689477 -1.120719 2.316234 14 1 0 -0.012613 1.143190 1.676506 15 6 0 1.390625 -1.138548 -0.255236 16 6 0 0.351034 -0.679418 -1.219662 17 6 0 0.350850 0.679368 -1.219689 18 6 0 1.390391 1.138809 -0.255373 19 8 0 2.013569 0.000226 0.303788 20 1 0 -0.193031 -1.379141 -1.858176 21 1 0 -0.193474 1.378919 -1.858170 22 8 0 1.827425 2.216255 0.116275 23 8 0 1.827800 -2.215863 0.116628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522374 0.000000 3 C 2.539386 1.483871 0.000000 4 C 2.892888 2.484305 1.350389 0.000000 5 C 2.484315 2.892862 2.418469 1.443094 0.000000 6 C 1.483869 2.539378 2.789455 2.418469 1.350387 7 H 1.127848 2.164190 3.266787 3.553364 3.064647 8 H 2.178057 1.123907 2.152068 3.330041 3.793263 9 H 3.519619 2.198878 1.101812 2.143150 3.428187 10 H 3.992397 3.489610 2.145173 1.100810 2.185776 11 H 3.489615 3.992369 3.390341 2.185775 1.100810 12 H 2.198872 3.519624 3.879797 3.428181 2.143142 13 H 2.164192 1.127848 2.102429 3.064537 3.553178 14 H 1.123908 2.178063 3.317963 3.793175 3.329990 15 C 3.535589 3.005538 3.030964 3.793969 4.204946 16 C 3.349615 3.025052 2.528114 2.771056 3.104939 17 C 3.025097 3.349537 3.190815 3.104697 2.771160 18 C 3.005636 3.535633 3.941988 4.204799 3.794050 19 O 3.359973 3.359976 3.864415 4.533594 4.533688 20 H 4.041210 3.483105 2.515630 2.567843 3.251938 21 H 3.483073 4.041045 3.744428 3.251548 2.567794 22 O 3.491777 4.351990 4.972916 5.171947 4.511537 23 O 4.351816 3.491550 3.516568 4.511448 5.172042 6 7 8 9 10 6 C 0.000000 7 H 2.102440 0.000000 8 H 3.318066 2.888885 0.000000 9 H 3.879795 4.213784 2.476787 0.000000 10 H 3.390336 4.611680 4.261548 2.506878 0.000000 11 H 2.145169 3.966036 4.879630 4.306185 2.470962 12 H 1.101812 2.576290 4.180706 4.961124 4.306167 13 H 3.266657 2.241027 1.795026 2.576355 3.965946 14 H 2.152058 1.795026 2.286413 4.180571 4.879519 15 C 3.942180 4.604702 2.387597 3.145070 4.453529 16 C 3.191132 4.461707 2.955611 2.874080 3.302842 17 C 2.528382 4.106298 3.441276 3.873121 3.776992 18 C 3.031197 4.012538 3.302747 4.603212 5.045846 19 O 3.864586 4.361000 2.701255 4.243560 5.360970 20 H 3.744831 5.090582 3.547256 2.596388 2.735627 21 H 2.515778 4.442103 4.346111 4.519196 3.781145 22 O 3.516828 4.290782 4.135916 5.713457 6.058815 23 O 4.973009 5.323611 2.640179 3.264214 5.075273 11 12 13 14 15 11 H 0.000000 12 H 2.506865 0.000000 13 H 4.611459 4.213660 0.000000 14 H 4.261506 2.476823 2.889015 0.000000 15 C 5.046096 4.603524 4.012456 3.302579 0.000000 16 C 3.777344 3.873566 4.106213 3.441210 1.490525 17 C 3.303061 2.874548 4.461614 2.955533 2.305671 18 C 4.453672 3.145478 4.604803 2.387591 2.277356 19 O 5.361138 4.243854 4.361078 2.701135 1.413284 20 H 3.781658 4.519700 4.442053 4.346111 2.266114 21 H 2.735729 2.596813 5.090370 3.547141 3.378817 22 O 5.075381 3.264642 5.323891 2.640365 3.403456 23 O 6.059029 5.713665 4.290553 4.135647 1.220661 16 17 18 19 20 16 C 0.000000 17 C 1.358787 0.000000 18 C 2.305660 1.490516 0.000000 19 O 2.355172 2.355175 1.413288 0.000000 20 H 1.092392 2.222821 3.378799 3.383168 0.000000 21 H 2.222821 1.092391 2.266107 3.383178 2.758060 22 O 3.514168 2.515372 1.220660 2.231725 4.572480 23 O 2.515387 3.514184 3.403459 2.231723 2.946814 21 22 23 21 H 0.000000 22 O 2.946794 0.000000 23 O 4.572509 4.432118 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1859435 0.8448940 0.6599910 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6495799632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000173 0.000000 0.000225 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6491149. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9061932. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 674. Iteration 1 A*A^-1 deviation from orthogonality is 5.27D-15 for 1534 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 9.73D-13 for 1247 1204. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.824898891198E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8184240. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.12D-03 Max=2.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=3.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.33D-05 Max=6.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.87D-06 Max=1.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.64D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.69D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=4.71D-08 Max=4.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.50D-09 Max=7.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002108181 0.000028788 0.001835771 2 6 -0.002109358 -0.000029904 0.001838064 3 6 -0.008237387 -0.001406874 0.005335281 4 6 0.000076535 -0.000289109 -0.000043482 5 6 0.000079737 0.000288635 -0.000046447 6 6 -0.008232553 0.001402809 0.005331586 7 1 0.000395371 -0.000003433 0.000506556 8 1 -0.000064992 0.000065344 -0.000458633 9 1 -0.001192722 -0.000180024 0.000801920 10 1 0.000226090 0.000035220 -0.000172405 11 1 0.000226597 -0.000035234 -0.000172845 12 1 -0.001192177 0.000179462 0.000801569 13 1 0.000395422 0.000003722 0.000507050 14 1 -0.000064965 -0.000065455 -0.000458657 15 6 0.003365030 0.000094746 -0.002513065 16 6 0.006973359 0.000244138 -0.006744730 17 6 0.006974567 -0.000242896 -0.006745605 18 6 0.003364798 -0.000093034 -0.002511235 19 8 0.000031759 0.000000866 0.001812243 20 1 0.000213249 -0.000007994 -0.000134204 21 1 0.000213725 0.000008018 -0.000134652 22 8 0.000332907 0.000033928 0.000684897 23 8 0.000333187 -0.000031720 0.000681024 ------------------------------------------------------------------- Cartesian Forces: Max 0.008237387 RMS 0.002542843 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 = 0.000000195 at pt 69 Maximum DWI gradient std dev = 0.004150741 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 2.59676 # 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 -1.051474 0.761058 1.464934 2 6 0 -1.051328 -0.761290 1.464890 3 6 0 -1.604173 -1.397157 0.243595 4 6 0 -2.359864 -0.722269 -0.647409 5 6 0 -2.360124 0.721849 -0.647302 6 6 0 -1.604632 1.396881 0.243759 7 1 0 -1.682198 1.120618 2.327857 8 1 0 -0.013227 -1.142087 1.667329 9 1 0 -1.450821 -2.485159 0.161001 10 1 0 -2.891329 -1.235155 -1.463695 11 1 0 -2.891819 1.234664 -1.463482 12 1 0 -1.451659 2.484945 0.161289 13 1 0 -1.682127 -1.121025 2.327686 14 1 0 -0.013415 1.142052 1.667219 15 6 0 1.396671 -1.138383 -0.259757 16 6 0 0.363463 -0.678859 -1.231521 17 6 0 0.363282 0.678811 -1.231551 18 6 0 1.396437 1.138647 -0.259892 19 8 0 2.013715 0.000227 0.306071 20 1 0 -0.188464 -1.379757 -1.861876 21 1 0 -0.188896 1.379534 -1.861879 22 8 0 1.827991 2.216322 0.117145 23 8 0 1.828367 -2.215927 0.117493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522347 0.000000 3 C 2.540677 1.483755 0.000000 4 C 2.893810 2.485075 1.349233 0.000000 5 C 2.485084 2.893787 2.419783 1.444119 0.000000 6 C 1.483753 2.540670 2.794038 2.419783 1.349231 7 H 1.127711 2.164321 3.269470 3.564783 3.077364 8 H 2.177356 1.124118 2.150160 3.322794 3.786780 9 H 3.521028 2.198055 1.101855 2.141883 3.430027 10 H 3.993344 3.490954 2.144261 1.100831 2.185988 11 H 3.490959 3.993320 3.390963 2.185987 1.100831 12 H 2.198050 3.521033 3.885969 3.430022 2.141876 13 H 2.164324 1.127712 2.103750 3.077259 3.564606 14 H 1.124119 2.177363 3.317348 3.786690 3.322743 15 C 3.546244 3.018162 3.053751 3.799339 4.210008 16 C 3.368424 3.046155 2.561936 2.785603 3.117888 17 C 3.046199 3.368353 3.218164 3.117654 2.785703 18 C 3.018255 3.546291 3.960740 4.209866 3.799416 19 O 3.364106 3.364113 3.878879 4.534238 4.534328 20 H 4.049141 3.492049 2.537231 2.573363 3.257000 21 H 3.492025 4.048989 3.761123 3.256626 2.573321 22 O 3.496519 4.355807 4.985275 5.172812 4.511999 23 O 4.355631 3.496296 3.531093 4.511913 5.172900 6 7 8 9 10 6 C 0.000000 7 H 2.103760 0.000000 8 H 3.317451 2.888182 0.000000 9 H 3.885966 4.213126 2.477810 0.000000 10 H 3.390958 4.624666 4.253874 2.505436 0.000000 11 H 2.144257 3.981262 4.872086 4.307261 2.469819 12 H 1.101856 2.570710 4.182416 4.970104 4.307246 13 H 3.269344 2.241643 1.794921 2.570776 3.981176 14 H 2.150151 1.794921 2.284139 4.182282 4.871973 15 C 3.960922 4.612837 2.387779 3.177901 4.454860 16 C 3.218469 4.482413 2.959698 2.914355 3.310143 17 C 2.562195 4.128991 3.443971 3.903956 3.782810 18 C 3.053975 4.021786 3.301981 4.627742 5.046684 19 O 3.879041 4.359205 2.695626 4.266286 5.358890 20 H 3.761508 5.102645 3.541537 2.628210 2.735861 21 H 2.537384 4.455433 4.341054 4.540963 3.781308 22 O 3.531347 4.290599 4.131836 5.732054 6.056709 23 O 4.985358 5.323749 2.635639 3.290509 5.073224 11 12 13 14 15 11 H 0.000000 12 H 2.505424 0.000000 13 H 4.624455 4.213004 0.000000 14 H 4.253831 2.477848 2.888310 0.000000 15 C 5.046925 4.628041 4.021711 3.301811 0.000000 16 C 3.783152 3.904388 4.128911 3.443900 1.490975 17 C 3.310354 2.914812 4.482329 2.959621 2.305313 18 C 4.454996 3.178295 4.612942 2.387770 2.277030 19 O 5.359050 4.266568 4.359286 2.695503 1.413272 20 H 3.781804 4.541451 4.455379 4.341045 2.266650 21 H 2.735964 2.628633 5.102450 3.541430 3.379456 22 O 5.073326 3.290928 5.324030 2.635822 3.403254 23 O 6.056915 5.732249 4.290377 4.131565 1.220566 16 17 18 19 20 16 C 0.000000 17 C 1.357671 0.000000 18 C 2.305304 1.490966 0.000000 19 O 2.355564 2.355566 1.413275 0.000000 20 H 1.092350 2.222485 3.379442 3.384368 0.000000 21 H 2.222484 1.092349 2.266644 3.384375 2.759291 22 O 3.513661 2.515610 1.220565 2.231874 4.573226 23 O 2.515623 3.513674 3.403256 2.231872 2.946980 21 22 23 21 H 0.000000 22 O 2.946962 0.000000 23 O 4.573249 4.432249 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1822059 0.8402871 0.6579962 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1528886622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000196 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6542255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9208512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1592. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1592 625. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 799. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-12 for 1557 1529. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.841144263111E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8288032. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.25D-04 Max=3.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.27D-05 Max=6.58D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.81D-06 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.61D-07 Max=2.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=4.60D-08 Max=4.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.23D-09 Max=7.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002166967 0.000023371 0.001813257 2 6 -0.002167928 -0.000024295 0.001815112 3 6 -0.007444722 -0.001111238 0.004815696 4 6 0.000020232 -0.000216638 -0.000022634 5 6 0.000022937 0.000216314 -0.000025186 6 6 -0.007441035 0.001107831 0.004812778 7 1 0.000328801 0.000001905 0.000449548 8 1 -0.000092177 0.000060126 -0.000397594 9 1 -0.001104800 -0.000137312 0.000736665 10 1 0.000183651 0.000023920 -0.000136384 11 1 0.000184114 -0.000023943 -0.000136782 12 1 -0.001104295 0.000136828 0.000736342 13 1 0.000328796 -0.000001661 0.000449928 14 1 -0.000092149 -0.000060231 -0.000397661 15 6 0.003143165 0.000064667 -0.002327381 16 6 0.006361602 0.000183031 -0.006007684 17 6 0.006363083 -0.000182000 -0.006009031 18 6 0.003143247 -0.000063184 -0.002326412 19 8 0.000143170 0.000000747 0.001430929 20 1 0.000246835 -0.000000435 -0.000176439 21 1 0.000247286 0.000000446 -0.000176916 22 8 0.000448233 0.000015179 0.000541790 23 8 0.000448922 -0.000013426 0.000538061 ------------------------------------------------------------------- Cartesian Forces: Max 0.007444722 RMS 0.002307439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000266 at pt 68 Maximum DWI gradient std dev = 0.004187897 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 2.85871 # 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 -1.055972 0.761036 1.468564 2 6 0 -1.055828 -0.761270 1.468523 3 6 0 -1.618698 -1.399151 0.252988 4 6 0 -2.359907 -0.722684 -0.647451 5 6 0 -2.360162 0.722264 -0.647348 6 6 0 -1.619150 1.398867 0.253147 7 1 0 -1.675645 1.121031 2.339085 8 1 0 -0.014750 -1.140968 1.658536 9 1 0 -1.476403 -2.489253 0.178058 10 1 0 -2.887357 -1.234728 -1.466885 11 1 0 -2.887836 1.234237 -1.466682 12 1 0 -1.477229 2.489028 0.178339 13 1 0 -1.675575 -1.121433 2.338923 14 1 0 -0.014937 1.140930 1.658424 15 6 0 1.402851 -1.138252 -0.264330 16 6 0 0.375949 -0.678387 -1.243175 17 6 0 0.375770 0.678341 -1.243208 18 6 0 1.402618 1.138518 -0.264463 19 8 0 2.014062 0.000228 0.308023 20 1 0 -0.182633 -1.380113 -1.866671 21 1 0 -0.183053 1.379889 -1.866685 22 8 0 1.828787 2.216370 0.117885 23 8 0 1.829165 -2.215972 0.118228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522307 0.000000 3 C 2.541789 1.483657 0.000000 4 C 2.894683 2.485852 1.348254 0.000000 5 C 2.485860 2.894663 2.420904 1.444948 0.000000 6 C 1.483656 2.541784 2.798018 2.420905 1.348252 7 H 1.127563 2.164512 3.272057 3.575878 3.089719 8 H 2.176661 1.124330 2.148225 3.315464 3.780171 9 H 3.522294 2.197296 1.101901 2.140750 3.431642 10 H 3.994234 3.492175 2.143477 1.100847 2.186182 11 H 3.492179 3.994213 3.391564 2.186181 1.100847 12 H 2.197291 3.522299 3.891467 3.431639 2.140744 13 H 2.164515 1.127564 2.105109 3.089618 3.575709 14 H 1.124331 2.176667 3.316520 3.780079 3.315411 15 C 3.557531 3.031501 3.076597 3.804974 4.215269 16 C 3.387605 3.067598 2.595500 2.800314 3.130996 17 C 3.067642 3.387541 3.245378 3.130771 2.800412 18 C 3.031590 3.557582 3.979431 4.215133 3.805047 19 O 3.369094 3.369104 3.893358 4.535101 4.535186 20 H 4.058452 3.502707 2.560391 2.580549 3.263184 21 H 3.502692 4.058314 3.778512 3.262827 2.580515 22 O 3.502023 4.360225 4.997539 5.173871 4.512786 23 O 4.360046 3.501805 3.545859 4.512704 5.173954 6 7 8 9 10 6 C 0.000000 7 H 2.105118 0.000000 8 H 3.316622 2.887622 0.000000 9 H 3.891465 4.212350 2.479136 0.000000 10 H 3.391561 4.637161 4.246047 2.504089 0.000000 11 H 2.143474 3.995759 4.864485 4.308328 2.468965 12 H 1.101902 2.565074 4.184100 4.978281 4.308315 13 H 3.271935 2.242464 1.794895 2.565139 3.995676 14 H 2.148216 1.794894 2.281898 4.183969 4.864370 15 C 3.979604 4.621609 2.388936 3.211077 4.456606 16 C 3.245671 4.503280 2.964212 2.954716 3.317940 17 C 2.595755 4.151759 3.447101 3.934996 3.789177 18 C 3.076813 4.031683 3.301956 4.652452 5.047970 19 O 3.893512 4.358366 2.691151 4.289260 5.357175 20 H 3.778881 5.115974 3.537295 2.661756 2.737974 21 H 2.560551 4.470273 4.337077 4.563331 3.782767 22 O 3.546107 4.291216 4.128432 5.750721 6.055047 23 O 4.997614 5.324612 2.632149 3.317384 5.071587 11 12 13 14 15 11 H 0.000000 12 H 2.504078 0.000000 13 H 4.636959 4.212231 0.000000 14 H 4.246003 2.479176 2.887747 0.000000 15 C 5.048203 4.652738 4.031615 3.301783 0.000000 16 C 3.789509 3.935414 4.151682 3.447025 1.491356 17 C 3.318146 2.955163 4.503206 2.964137 2.305017 18 C 4.456735 3.211459 4.621717 2.388924 2.276770 19 O 5.357328 4.289529 4.358452 2.691026 1.413259 20 H 3.783245 4.563803 4.470214 4.337058 2.267102 21 H 2.738077 2.662180 5.115796 3.537196 3.379892 22 O 5.071684 3.317792 5.324893 2.632328 3.403086 23 O 6.055244 5.750903 4.291003 4.128160 1.220482 16 17 18 19 20 16 C 0.000000 17 C 1.356728 0.000000 18 C 2.305010 1.491349 0.000000 19 O 2.355875 2.355876 1.413262 0.000000 20 H 1.092328 2.222106 3.379881 3.385277 0.000000 21 H 2.222105 1.092327 2.267097 3.385282 2.760003 22 O 3.513238 2.515823 1.220481 2.231986 4.573725 23 O 2.515834 3.513248 3.403087 2.231984 2.947170 21 22 23 21 H 0.000000 22 O 2.947155 0.000000 23 O 4.573743 4.432342 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1785370 0.8355348 0.6559230 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.6463763997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000215 0.000000 0.000219 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6556963. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9250608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 276. Iteration 1 A*A^-1 deviation from orthogonality is 5.67D-15 for 1341 357. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 839. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-12 for 1470 1237. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.855909759997E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8317857. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=3.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.22D-05 Max=6.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.74D-06 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.54D-07 Max=2.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=4.50D-08 Max=4.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.96D-09 Max=7.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002212324 0.000020829 0.001773546 2 6 -0.002213112 -0.000021595 0.001775044 3 6 -0.006740608 -0.000879668 0.004346451 4 6 -0.000035901 -0.000166868 0.000019687 5 6 -0.000033632 0.000166667 0.000017528 6 6 -0.006737724 0.000876787 0.004344115 7 1 0.000265860 0.000004570 0.000398297 8 1 -0.000115067 0.000054412 -0.000340156 9 1 -0.001010096 -0.000100464 0.000668916 10 1 0.000152255 0.000016787 -0.000109064 11 1 0.000152665 -0.000016808 -0.000109412 12 1 -0.001009658 0.000100031 0.000668658 13 1 0.000265821 -0.000004363 0.000398595 14 1 -0.000115042 -0.000054508 -0.000340243 15 6 0.002910050 0.000042406 -0.002122735 16 6 0.005820205 0.000137778 -0.005368569 17 6 0.005821846 -0.000136884 -0.005370200 18 6 0.002910326 -0.000041136 -0.002122362 19 8 0.000269696 0.000000643 0.001084249 20 1 0.000269938 0.000004406 -0.000207172 21 1 0.000270382 -0.000004397 -0.000207676 22 8 0.000556541 -0.000001883 0.000403001 23 8 0.000557578 0.000003258 0.000399500 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740608 RMS 0.002098574 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 = 0.000000282 at pt 68 Maximum DWI gradient std dev = 0.004326708 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 3.12066 # 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 -1.061003 0.761013 1.472455 2 6 0 -1.060860 -0.761248 1.472418 3 6 0 -1.633141 -1.400882 0.262318 4 6 0 -2.360094 -0.723024 -0.647402 5 6 0 -2.360344 0.722603 -0.647304 6 6 0 -1.633586 1.400592 0.262471 7 1 0 -1.670000 1.121509 2.350069 8 1 0 -0.017028 -1.139877 1.650326 9 1 0 -1.501972 -2.492921 0.195006 10 1 0 -2.883716 -1.234399 -1.469719 11 1 0 -2.884185 1.233908 -1.469526 12 1 0 -1.502788 2.492684 0.195282 13 1 0 -1.669932 -1.121906 2.349914 14 1 0 -0.017215 1.139836 1.650211 15 6 0 1.409118 -1.138148 -0.268892 16 6 0 0.388509 -0.677984 -1.254647 17 6 0 0.388334 0.677940 -1.254684 18 6 0 1.408885 1.138418 -0.269025 19 8 0 2.014659 0.000229 0.309620 20 1 0 -0.175589 -1.380257 -1.872526 21 1 0 -0.175998 1.380032 -1.872553 22 8 0 1.829833 2.216397 0.118473 23 8 0 1.830212 -2.215997 0.118810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522260 0.000000 3 C 2.542747 1.483570 0.000000 4 C 2.895479 2.486585 1.347420 0.000000 5 C 2.486592 2.895461 2.421864 1.445627 0.000000 6 C 1.483568 2.542742 2.801474 2.421865 1.347419 7 H 1.127405 2.164740 3.274526 3.586554 3.101604 8 H 2.175983 1.124543 2.146278 3.308062 3.773469 9 H 3.523409 2.196600 1.101946 2.139757 3.433058 10 H 3.995040 3.493257 2.142803 1.100859 2.186354 11 H 3.493261 3.995021 3.392124 2.186353 1.100859 12 H 2.196595 3.523414 3.896324 3.433055 2.139752 13 H 2.164743 1.127406 2.106476 3.101506 3.586391 14 H 1.124544 2.175989 3.315526 3.773375 3.308008 15 C 3.569398 3.045489 3.099444 3.810847 4.220715 16 C 3.407181 3.089415 2.628846 2.815243 3.144313 17 C 3.089461 3.407126 3.272484 3.144097 2.815340 18 C 3.045576 3.569452 3.998036 4.220585 3.810917 19 O 3.375007 3.375020 3.907913 4.536237 4.536318 20 H 4.069139 3.515042 2.585041 2.589390 3.270526 21 H 3.515039 4.069016 3.796633 3.270186 2.589366 22 O 3.508324 4.365276 5.009748 5.175156 4.513914 23 O 4.365096 3.508111 3.560874 4.513836 5.175236 6 7 8 9 10 6 C 0.000000 7 H 2.106485 0.000000 8 H 3.315627 2.887183 0.000000 9 H 3.896321 4.211489 2.480673 0.000000 10 H 3.392122 4.649107 4.238103 2.502879 0.000000 11 H 2.142801 4.009512 4.856842 4.309342 2.468307 12 H 1.101947 2.559529 4.185706 4.985605 4.309332 13 H 3.274406 2.243415 1.794949 2.559594 4.009430 14 H 2.146269 1.794948 2.279713 4.185576 4.856726 15 C 3.998200 4.630981 2.391086 3.244234 4.458663 16 C 3.272766 4.524337 2.969289 2.994897 3.326155 17 C 2.629097 4.174655 3.450777 3.966008 3.795997 18 C 3.099655 4.042212 3.302690 4.677075 5.049589 19 O 3.908060 4.358602 2.687951 4.312264 5.355784 20 H 3.796984 5.130537 3.534602 2.696665 2.741801 21 H 2.585211 4.486582 4.334269 4.586150 3.785401 22 O 3.561116 4.292742 4.125777 5.769268 6.053750 23 O 5.009816 5.326252 2.629805 3.344539 5.070313 11 12 13 14 15 11 H 0.000000 12 H 2.502870 0.000000 13 H 4.648913 4.211370 0.000000 14 H 4.238057 2.480714 2.887307 0.000000 15 C 5.049814 4.677350 4.042148 3.302513 0.000000 16 C 3.796318 3.966414 4.174579 3.450693 1.491680 17 C 3.326355 2.995337 4.524272 2.969214 2.304770 18 C 4.458786 3.244605 4.631093 2.391072 2.276566 19 O 5.355931 4.312521 4.358692 2.687824 1.413244 20 H 3.785863 4.586606 4.486514 4.334239 2.267500 21 H 2.741908 2.697093 5.130377 3.534511 3.380171 22 O 5.070403 3.344936 5.326533 2.629978 3.402943 23 O 6.053940 5.769438 4.292537 4.125505 1.220406 16 17 18 19 20 16 C 0.000000 17 C 1.355924 0.000000 18 C 2.304764 1.491674 0.000000 19 O 2.356113 2.356114 1.413246 0.000000 20 H 1.092322 2.221691 3.380162 3.385955 0.000000 21 H 2.221690 1.092321 2.267495 3.385958 2.760289 22 O 3.512878 2.516014 1.220406 2.232061 4.574025 23 O 2.516024 3.512886 3.402944 2.232059 2.947392 21 22 23 21 H 0.000000 22 O 2.947380 0.000000 23 O 4.574039 4.432394 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1749407 0.8306406 0.6537663 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.1301801432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000230 0.000000 0.000211 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6579085. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9313932. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1585. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 1585 457. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 258. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-09 for 1559 1542. Iteration 2 A*A^-1 deviation from unit magnitude is 9.99D-15 for 258. Iteration 2 A*A^-1 deviation from orthogonality is 5.68D-15 for 1411 810. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 1055. Iteration 2 A^-1*A deviation from orthogonality is 5.26D-16 for 792 747. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.869355533345E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8362719. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=3.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.18D-05 Max=6.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.71D-06 Max=1.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.48D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=4.40D-08 Max=4.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.70D-09 Max=7.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002244402 0.000019150 0.001725311 2 6 -0.002245066 -0.000019823 0.001726525 3 6 -0.006112873 -0.000696376 0.003923523 4 6 -0.000093228 -0.000131935 0.000074060 5 6 -0.000091353 0.000131825 0.000072273 6 6 -0.006110585 0.000693928 0.003921658 7 1 0.000208402 0.000005905 0.000353309 8 1 -0.000133495 0.000048947 -0.000287527 9 1 -0.000918256 -0.000069575 0.000605017 10 1 0.000128419 0.000012351 -0.000087714 11 1 0.000128772 -0.000012365 -0.000088007 12 1 -0.000917944 0.000069193 0.000604846 13 1 0.000208346 -0.000005732 0.000353544 14 1 -0.000133475 -0.000049037 -0.000287620 15 6 0.002682645 0.000026913 -0.001921454 16 6 0.005343604 0.000103741 -0.004818303 17 6 0.005345329 -0.000102969 -0.004820127 18 6 0.002683073 -0.000025807 -0.001921489 19 8 0.000395481 0.000000547 0.000785673 20 1 0.000287670 0.000006502 -0.000230906 21 1 0.000288124 -0.000006475 -0.000231430 22 8 0.000649764 -0.000015388 0.000276033 23 8 0.000651052 0.000016480 0.000272806 ------------------------------------------------------------------- Cartesian Forces: Max 0.006112873 RMS 0.001914801 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 = 0.000000293 at pt 68 Maximum DWI gradient std dev = 0.004536409 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 3.38261 # 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 -1.066568 0.760987 1.476595 2 6 0 -1.066427 -0.761224 1.476560 3 6 0 -1.647478 -1.402379 0.271558 4 6 0 -2.360446 -0.723304 -0.647223 5 6 0 -2.360693 0.722883 -0.647128 6 6 0 -1.647919 1.402084 0.271707 7 1 0 -1.665343 1.122029 2.360785 8 1 0 -0.020066 -1.138817 1.642774 9 1 0 -1.527371 -2.496165 0.211765 10 1 0 -2.880354 -1.234137 -1.472240 11 1 0 -2.880814 1.233646 -1.472055 12 1 0 -1.528179 2.495918 0.212037 13 1 0 -1.665277 -1.122421 2.360636 14 1 0 -0.020252 1.138774 1.642655 15 6 0 1.415434 -1.138067 -0.273404 16 6 0 0.401149 -0.677640 -1.265959 17 6 0 0.400978 0.677598 -1.266000 18 6 0 1.415203 1.138339 -0.273536 19 8 0 2.015531 0.000230 0.310865 20 1 0 -0.167325 -1.380244 -1.879447 21 1 0 -0.167720 1.380020 -1.879488 22 8 0 1.831130 2.216403 0.118896 23 8 0 1.831512 -2.216002 0.119227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522211 0.000000 3 C 2.543564 1.483486 0.000000 4 C 2.896177 2.487243 1.346708 0.000000 5 C 2.487249 2.896161 2.422684 1.446188 0.000000 6 C 1.483485 2.543561 2.804463 2.422685 1.346707 7 H 1.127242 2.164993 3.276862 3.596739 3.112936 8 H 2.175325 1.124756 2.144334 3.300623 3.766711 9 H 3.524368 2.195950 1.101984 2.138904 3.434297 10 H 3.995743 3.494195 2.142223 1.100867 2.186501 11 H 3.494199 3.995727 3.392628 2.186500 1.100867 12 H 2.195945 3.524373 3.900576 3.434296 2.138900 13 H 2.164996 1.127243 2.107829 3.112840 3.596582 14 H 1.124757 2.175330 3.314398 3.766615 3.300566 15 C 3.581793 3.060068 3.122223 3.816942 4.226339 16 C 3.427162 3.111619 2.661968 2.830429 3.157877 17 C 3.111667 3.427116 3.299478 3.157670 2.830526 18 C 3.060154 3.581852 4.016514 4.226214 3.817010 19 O 3.381865 3.381881 3.922562 4.537688 4.537765 20 H 4.081240 3.529072 2.611161 2.599947 3.279118 21 H 3.529083 4.081134 3.815550 3.278796 2.599937 22 O 3.515429 4.370967 5.021912 5.176691 4.515393 23 O 4.370787 3.515222 3.576109 4.515319 5.176768 6 7 8 9 10 6 C 0.000000 7 H 2.107838 0.000000 8 H 3.314499 2.886850 0.000000 9 H 3.900573 4.210540 2.482367 0.000000 10 H 3.392626 4.660456 4.230088 2.501830 0.000000 11 H 2.142220 4.022498 4.849187 4.310284 2.467783 12 H 1.101985 2.554115 4.187208 4.992083 4.310275 13 H 3.276744 2.244450 1.795081 2.554180 4.022416 14 H 2.144325 1.795081 2.277592 4.187080 4.849068 15 C 4.016671 4.640924 2.394242 3.277182 4.460968 16 C 3.299749 4.545599 2.975034 3.034780 3.334741 17 C 2.662218 4.197711 3.455084 3.996885 3.803210 18 C 3.122430 4.053354 3.304191 4.701476 5.051469 19 O 3.922702 4.359982 2.686087 4.335200 5.354700 20 H 3.815884 5.146357 3.533554 2.732795 2.747305 21 H 2.611344 4.504371 4.332744 4.609425 3.789202 22 O 3.576346 4.295235 4.123910 5.787612 6.052770 23 O 5.021975 5.328699 2.628662 3.371817 5.069369 11 12 13 14 15 11 H 0.000000 12 H 2.501822 0.000000 13 H 4.660268 4.210422 0.000000 14 H 4.230039 2.482409 2.886973 0.000000 15 C 5.051686 4.701740 4.053294 3.304010 0.000000 16 C 3.803520 3.997280 4.197635 3.454993 1.491957 17 C 3.334937 3.035215 4.545544 2.974962 2.304562 18 C 4.461086 3.277545 4.641041 2.394227 2.276406 19 O 5.354840 4.335448 4.360075 2.685956 1.413225 20 H 3.789645 4.609865 4.504291 4.332700 2.267852 21 H 2.747418 2.733232 5.146217 3.533475 3.380332 22 O 5.069453 3.372205 5.328979 2.628829 3.402818 23 O 6.052955 5.787774 4.295040 4.123638 1.220337 16 17 18 19 20 16 C 0.000000 17 C 1.355238 0.000000 18 C 2.304558 1.491951 0.000000 19 O 2.356292 2.356292 1.413227 0.000000 20 H 1.092329 2.221261 3.380326 3.386449 0.000000 21 H 2.221259 1.092329 2.267848 3.386451 2.760264 22 O 3.512571 2.516187 1.220337 2.232102 4.574174 23 O 2.516195 3.512578 3.402819 2.232100 2.947633 21 22 23 21 H 0.000000 22 O 2.947623 0.000000 23 O 4.574184 4.432405 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1714198 0.8256124 0.6515252 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.6045150014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000243 0.000000 0.000202 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6601339. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1295. Iteration 1 A*A^-1 deviation from orthogonality is 5.18D-15 for 1474 647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 799. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-12 for 1504 1487. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.881642266281E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8407764. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=3.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.14D-05 Max=6.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.70D-06 Max=1.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.42D-07 Max=2.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=4.30D-08 Max=3.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.46D-09 Max=6.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002260714 0.000017271 0.001673274 2 6 -0.002261284 -0.000017889 0.001674260 3 6 -0.005555120 -0.000551927 0.003545841 4 6 -0.000150005 -0.000107022 0.000131966 5 6 -0.000148488 0.000106988 0.000130529 6 6 -0.005553305 0.000549852 0.003544361 7 1 0.000157411 0.000006615 0.000314540 8 1 -0.000147429 0.000043934 -0.000240376 9 1 -0.000833589 -0.000045293 0.000546620 10 1 0.000109235 0.000009516 -0.000070251 11 1 0.000109527 -0.000009520 -0.000070489 12 1 -0.000833356 0.000044969 0.000546490 13 1 0.000157344 -0.000006474 0.000314729 14 1 -0.000147411 -0.000044020 -0.000240469 15 6 0.002469882 0.000016698 -0.001735774 16 6 0.004924827 0.000080835 -0.004347800 17 6 0.004926525 -0.000080167 -0.004349646 18 6 0.002470389 -0.000015747 -0.001736067 19 8 0.000508070 0.000000479 0.000540064 20 1 0.000302405 0.000006442 -0.000249681 21 1 0.000302851 -0.000006417 -0.000250196 22 8 0.000725410 -0.000025078 0.000165493 23 8 0.000726824 0.000025958 0.000162583 ------------------------------------------------------------------- Cartesian Forces: Max 0.005555120 RMS 0.001754351 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 = 0.000000269 at pt 69 Maximum DWI gradient std dev = 0.004728394 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 3.64456 # 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 -1.072655 0.760960 1.480968 2 6 0 -1.072515 -0.761199 1.480935 3 6 0 -1.661683 -1.403671 0.280684 4 6 0 -2.360985 -0.723538 -0.646882 5 6 0 -2.361228 0.723117 -0.646791 6 6 0 -1.662119 1.403371 0.280830 7 1 0 -1.661708 1.122576 2.371221 8 1 0 -0.023843 -1.137789 1.635928 9 1 0 -1.552481 -2.499007 0.228261 10 1 0 -2.877253 -1.233920 -1.474465 11 1 0 -2.877705 1.233429 -1.474287 12 1 0 -1.553284 2.498750 0.228529 13 1 0 -1.661645 -1.122964 2.371077 14 1 0 -0.024029 1.137744 1.635806 15 6 0 1.421774 -1.138002 -0.277843 16 6 0 0.413865 -0.677343 -1.277126 17 6 0 0.413699 0.677302 -1.277172 18 6 0 1.421543 1.138276 -0.277977 19 8 0 2.016684 0.000231 0.311778 20 1 0 -0.157830 -1.380130 -1.887433 21 1 0 -0.158211 1.379905 -1.887490 22 8 0 1.832676 2.216390 0.119151 23 8 0 1.833060 -2.215987 0.119476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522159 0.000000 3 C 2.544261 1.483405 0.000000 4 C 2.896770 2.487806 1.346100 0.000000 5 C 2.487812 2.896756 2.423386 1.446654 0.000000 6 C 1.483404 2.544258 2.807042 2.423387 1.346098 7 H 1.127076 2.165263 3.279064 3.606392 3.123666 8 H 2.174689 1.124969 2.142404 3.293183 3.759939 9 H 3.525180 2.195345 1.102014 2.138188 3.435385 10 H 3.996337 3.494987 2.141722 1.100871 2.186623 11 H 3.494991 3.996322 3.393071 2.186622 1.100871 12 H 2.195340 3.525185 3.904274 3.435384 2.138184 13 H 2.165266 1.127076 2.109156 3.123571 3.606239 14 H 1.124970 2.174694 3.313164 3.759841 3.293124 15 C 3.594670 3.075184 3.144874 3.823249 4.232137 16 C 3.447541 3.134208 2.694851 2.845898 3.171711 17 C 3.134260 3.447503 3.326346 3.171513 2.845997 18 C 3.075269 3.594733 4.034833 4.232017 3.823315 19 O 3.389651 3.389669 3.937295 4.539478 4.539552 20 H 4.094789 3.544803 2.638723 2.612273 3.289042 21 H 3.544828 4.094700 3.835323 3.288737 2.612277 22 O 3.523318 4.377285 5.034032 5.178492 4.517229 23 O 4.377107 3.523117 3.591529 4.517159 5.178567 6 7 8 9 10 6 C 0.000000 7 H 2.109165 0.000000 8 H 3.313266 2.886609 0.000000 9 H 3.904272 4.209521 2.484184 0.000000 10 H 3.393069 4.671180 4.222053 2.500948 0.000000 11 H 2.141720 4.034707 4.841553 4.311145 2.467350 12 H 1.102015 2.548870 4.188601 4.997757 4.311138 13 H 3.278948 2.245540 1.795288 2.548936 4.034627 14 H 2.142395 1.795288 2.275534 4.188474 4.841433 15 C 4.034983 4.651410 2.398401 3.309784 4.463489 16 C 3.326607 4.567072 2.981523 3.074275 3.343678 17 C 2.695101 4.220943 3.460080 4.027548 3.810782 18 C 3.145078 4.065087 3.306455 4.725561 5.053568 19 O 3.937430 4.362515 2.685557 4.357994 5.353916 20 H 3.835639 5.163460 3.534226 2.770036 2.754483 21 H 2.638921 4.523642 4.332587 4.633180 3.794188 22 O 3.591759 4.298717 4.122838 5.805701 6.052081 23 O 5.034091 5.331957 2.628731 3.399092 5.068743 11 12 13 14 15 11 H 0.000000 12 H 2.500942 0.000000 13 H 4.670998 4.209403 0.000000 14 H 4.222002 2.484228 2.886730 0.000000 15 C 5.053779 4.725817 4.065031 3.306270 0.000000 16 C 3.811084 4.027932 4.220866 3.459981 1.492197 17 C 3.343871 3.074708 4.567028 2.981452 2.304388 18 C 4.463603 3.310141 4.651532 2.398384 2.276278 19 O 5.354050 4.358234 4.362613 2.685423 1.413204 20 H 3.794614 4.633605 4.523550 4.332529 2.268161 21 H 2.754603 2.770483 5.163339 3.534157 3.380410 22 O 5.068821 3.399472 5.332236 2.628892 3.402704 23 O 6.052261 5.805856 4.298532 4.122566 1.220275 16 17 18 19 20 16 C 0.000000 17 C 1.354646 0.000000 18 C 2.304384 1.492192 0.000000 19 O 2.356427 2.356427 1.413206 0.000000 20 H 1.092346 2.220832 3.380405 3.386804 0.000000 21 H 2.220830 1.092346 2.268158 3.386805 2.760035 22 O 3.512307 2.516347 1.220275 2.232113 4.574216 23 O 2.516354 3.512312 3.402705 2.232111 2.947879 21 22 23 21 H 0.000000 22 O 2.947871 0.000000 23 O 4.574223 4.432378 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1679751 0.8204621 0.6492008 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.0697847140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000253 0.000000 0.000192 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6623281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9441228. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1739 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1291. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-13 for 1572 1554. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.892915150894E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8452759. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=3.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.11D-05 Max=6.44D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.70D-06 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.52D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.36D-07 Max=2.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=4.20D-08 Max=3.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.23D-09 Max=6.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002259724 0.000015595 0.001618269 2 6 -0.002260225 -0.000016154 0.001619082 3 6 -0.005059508 -0.000437816 0.003209411 4 6 -0.000205104 -0.000088934 0.000189281 5 6 -0.000203913 0.000088954 0.000188147 6 6 -0.005058059 0.000436039 0.003208235 7 1 0.000113204 0.000006998 0.000281284 8 1 -0.000157182 0.000039412 -0.000198742 9 1 -0.000754524 -0.000026949 0.000490899 10 1 0.000092963 0.000007668 -0.000055607 11 1 0.000093195 -0.000007664 -0.000055795 12 1 -0.000754304 0.000026675 0.000490768 13 1 0.000113133 -0.000006883 0.000281437 14 1 -0.000157166 -0.000039494 -0.000198831 15 6 0.002275073 0.000010482 -0.001569460 16 6 0.004559029 0.000063073 -0.003946578 17 6 0.004560639 -0.000062491 -0.003948343 18 6 0.002275598 -0.000009668 -0.001569890 19 8 0.000598216 0.000000423 0.000345208 20 1 0.000310855 0.000006818 -0.000260053 21 1 0.000311254 -0.000006797 -0.000260508 22 8 0.000782535 -0.000032320 0.000072175 23 8 0.000784017 0.000033033 0.000069609 ------------------------------------------------------------------- Cartesian Forces: Max 0.005059508 RMS 0.001614379 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 = 0.000000219 at pt 68 Maximum DWI gradient std dev = 0.004736263 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 3.90651 # 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 -1.079240 0.760936 1.485558 2 6 0 -1.079101 -0.761176 1.485527 3 6 0 -1.675734 -1.404784 0.289676 4 6 0 -2.361736 -0.723733 -0.646354 5 6 0 -2.361976 0.723312 -0.646266 6 6 0 -1.676167 1.404479 0.289819 7 1 0 -1.659098 1.123140 2.381376 8 1 0 -0.028323 -1.136792 1.629810 9 1 0 -1.577131 -2.501465 0.244348 10 1 0 -2.874412 -1.233733 -1.476404 11 1 0 -2.874857 1.233242 -1.476232 12 1 0 -1.577927 2.501198 0.244612 13 1 0 -1.659037 -1.123526 2.381238 14 1 0 -0.028508 1.136744 1.629686 15 6 0 1.428127 -1.137950 -0.282208 16 6 0 0.426670 -0.677085 -1.288171 17 6 0 0.426508 0.677046 -1.288222 18 6 0 1.427898 1.138226 -0.282343 19 8 0 2.018104 0.000232 0.312394 20 1 0 -0.147245 -1.379940 -1.896349 21 1 0 -0.147612 1.379715 -1.896421 22 8 0 1.834457 2.216359 0.119241 23 8 0 1.834845 -2.215955 0.119561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522111 0.000000 3 C 2.544854 1.483329 0.000000 4 C 2.897255 2.488267 1.345579 0.000000 5 C 2.488273 2.897243 2.423986 1.447045 0.000000 6 C 1.483328 2.544851 2.809264 2.423987 1.345578 7 H 1.126907 2.165546 3.281141 3.615493 3.133771 8 H 2.174075 1.125184 2.140500 3.285781 3.753191 9 H 3.525869 2.194804 1.102037 2.137589 3.436330 10 H 3.996819 3.495639 2.141291 1.100872 2.186720 11 H 3.495642 3.996806 3.393451 2.186719 1.100872 12 H 2.194800 3.525873 3.907467 3.436329 2.137586 13 H 2.165549 1.126908 2.110454 3.133677 3.615344 14 H 1.125185 2.174080 3.311849 3.753090 3.285720 15 C 3.607998 3.090799 3.167366 3.829783 4.238126 16 C 3.468319 3.157185 2.727498 2.861697 3.185859 17 C 3.157241 3.468289 3.353088 3.185668 2.861798 18 C 3.090883 3.608065 4.052979 4.238009 3.829848 19 O 3.398311 3.398332 3.952091 4.541621 4.541693 20 H 4.109654 3.562066 2.667509 2.626227 3.300213 21 H 3.562106 4.109582 3.855855 3.299925 2.626244 22 O 3.531955 4.384207 5.046104 5.180571 4.519429 23 O 4.384029 3.531760 3.607090 4.519363 5.180645 6 7 8 9 10 6 C 0.000000 7 H 2.110463 0.000000 8 H 3.311952 2.886446 0.000000 9 H 3.907464 4.208488 2.486090 0.000000 10 H 3.393449 4.681272 4.214046 2.500215 0.000000 11 H 2.141289 4.046151 4.833975 4.311905 2.466974 12 H 1.102037 2.543894 4.189871 5.002663 4.311899 13 H 3.281027 2.246666 1.795563 2.543958 4.046070 14 H 2.140491 1.795563 2.273536 4.189744 4.833852 15 C 4.053122 4.662421 2.403552 3.341857 4.466220 16 C 3.353339 4.588770 2.988806 3.113228 3.352973 17 C 2.727749 4.244373 3.465803 4.057865 3.818712 18 C 3.167567 4.077398 3.309474 4.749205 5.055872 19 O 3.952222 4.366168 2.686312 4.380505 5.353427 20 H 3.856154 5.181703 3.536533 2.808020 2.763181 21 H 2.667722 4.544224 4.333745 4.657250 3.800258 22 O 3.607315 4.303174 4.122547 5.823439 6.051666 23 O 5.046160 5.336010 2.629989 3.426173 5.068428 11 12 13 14 15 11 H 0.000000 12 H 2.500209 0.000000 13 H 4.681095 4.208369 0.000000 14 H 4.213994 2.486134 2.886568 0.000000 15 C 5.056077 4.749452 4.077344 3.309283 0.000000 16 C 3.819004 4.058240 4.244295 3.465696 1.492405 17 C 3.353165 3.113659 4.588735 2.988737 2.304238 18 C 4.466330 3.342208 4.662548 2.403534 2.276176 19 O 5.353557 4.380738 4.366270 2.686176 1.413181 20 H 3.800669 4.657660 4.544119 4.333673 2.268437 21 H 2.763310 2.808477 5.181601 3.536474 3.380425 22 O 5.068500 3.426545 5.336287 2.630143 3.402595 23 O 6.051843 5.823588 4.302998 4.122275 1.220218 16 17 18 19 20 16 C 0.000000 17 C 1.354131 0.000000 18 C 2.304235 1.492401 0.000000 19 O 2.356529 2.356529 1.413183 0.000000 20 H 1.092366 2.220406 3.380422 3.387057 0.000000 21 H 2.220404 1.092366 2.268435 3.387058 2.759655 22 O 3.512078 2.516497 1.220218 2.232097 4.574179 23 O 2.516503 3.512082 3.402596 2.232096 2.948134 21 22 23 21 H 0.000000 22 O 2.948128 0.000000 23 O 4.574184 4.432314 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1646083 0.8152022 0.6467954 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.5269369530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000261 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6637849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9483852. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1545. Iteration 1 A*A^-1 deviation from orthogonality is 6.51D-15 for 946 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1545. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-12 for 1754 1741. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.903294598465E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8482784. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=3.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.08D-05 Max=6.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.70D-06 Max=1.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.30D-07 Max=2.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=4.11D-08 Max=3.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=5.78D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002241884 0.000014455 0.001559929 2 6 -0.002242334 -0.000014964 0.001560609 3 6 -0.004614070 -0.000345705 0.002906992 4 6 -0.000261567 -0.000074915 0.000244576 5 6 -0.000260645 0.000074970 0.000243689 6 6 -0.004612880 0.000344173 0.002906040 7 1 0.000075438 0.000007214 0.000252496 8 1 -0.000163358 0.000035382 -0.000162264 9 1 -0.000681709 -0.000013312 0.000439613 10 1 0.000078629 0.000006482 -0.000043099 11 1 0.000078809 -0.000006472 -0.000043245 12 1 -0.000681526 0.000013078 0.000439497 13 1 0.000075368 -0.000007118 0.000252624 14 1 -0.000163343 -0.000035460 -0.000162345 15 6 0.002101191 0.000006730 -0.001423806 16 6 0.004235343 0.000048703 -0.003599699 17 6 0.004236814 -0.000048189 -0.003601321 18 6 0.002101707 -0.000006040 -0.001424285 19 8 0.000662825 0.000000372 0.000196638 20 1 0.000315958 0.000006463 -0.000265825 21 1 0.000316323 -0.000006441 -0.000266231 22 8 0.000821708 -0.000037402 -0.000004181 23 8 0.000823201 0.000037996 -0.000006403 ------------------------------------------------------------------- Cartesian Forces: Max 0.004614070 RMS 0.001490822 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 = 0.000000189 at pt 69 Maximum DWI gradient std dev = 0.004756307 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 4.16846 # 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 -1.086284 0.760914 1.490344 2 6 0 -1.086147 -0.761155 1.490315 3 6 0 -1.689606 -1.405737 0.298512 4 6 0 -2.362729 -0.723896 -0.645618 5 6 0 -2.362967 0.723475 -0.645532 6 6 0 -1.690035 1.405427 0.298652 7 1 0 -1.657493 1.123717 2.391250 8 1 0 -0.033456 -1.135825 1.624432 9 1 0 -1.601221 -2.503564 0.259950 10 1 0 -2.871854 -1.233564 -1.478053 11 1 0 -2.872293 1.233073 -1.477886 12 1 0 -1.602011 2.503288 0.260210 13 1 0 -1.657435 -1.124099 2.391116 14 1 0 -0.033641 1.135774 1.624305 15 6 0 1.434490 -1.137906 -0.286499 16 6 0 0.439567 -0.676860 -1.299111 17 6 0 0.439409 0.676822 -1.299167 18 6 0 1.434262 1.138184 -0.286636 19 8 0 2.019762 0.000232 0.312758 20 1 0 -0.135616 -1.379707 -1.906136 21 1 0 -0.135970 1.379482 -1.906221 22 8 0 1.836456 2.216313 0.119175 23 8 0 1.836847 -2.215907 0.119490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522069 0.000000 3 C 2.545356 1.483255 0.000000 4 C 2.897638 2.488627 1.345133 0.000000 5 C 2.488631 2.897627 2.424495 1.447371 0.000000 6 C 1.483254 2.545353 2.811164 2.424496 1.345132 7 H 1.126738 2.165840 3.283096 3.624030 3.143236 8 H 2.173486 1.125398 2.138633 3.278464 3.746512 9 H 3.526449 2.194331 1.102054 2.137093 3.437141 10 H 3.997196 3.496159 2.140919 1.100871 2.186792 11 H 3.496163 3.997185 3.393767 2.186791 1.100871 12 H 2.194327 3.526453 3.910194 3.437140 2.137090 13 H 2.165843 1.126739 2.111717 3.143144 3.623884 14 H 1.125399 2.173491 3.310472 3.746408 3.278400 15 C 3.621738 3.106866 3.189662 3.836567 4.244328 16 C 3.489480 3.180535 2.759898 2.877869 3.200359 17 C 3.180594 3.489457 3.379695 3.200175 2.877973 18 C 3.106951 3.621810 4.070932 4.244215 3.836631 19 O 3.407765 3.407788 3.966908 4.544125 4.544195 20 H 4.125784 3.580781 2.697412 2.641785 3.312640 21 H 3.580835 4.125728 3.877123 3.312368 2.641817 22 O 3.541285 4.391691 5.058114 5.182942 4.522001 23 O 4.391514 3.541095 3.622747 4.521939 5.183017 6 7 8 9 10 6 C 0.000000 7 H 2.111726 0.000000 8 H 3.310575 2.886353 0.000000 9 H 3.910192 4.207466 2.488053 0.000000 10 H 3.393766 4.690730 4.206123 2.499613 0.000000 11 H 2.140918 4.056835 4.826495 4.312558 2.466637 12 H 1.102055 2.539218 4.191015 5.006852 4.312554 13 H 3.282982 2.247815 1.795897 2.539282 4.056756 14 H 2.138624 1.795897 2.271599 4.190889 4.826369 15 C 4.071069 4.673931 2.409674 3.373302 4.469177 16 C 3.379937 4.610694 2.996915 3.151560 3.362654 17 C 2.760150 4.268008 3.472279 4.087771 3.827014 18 C 3.189862 4.090261 3.313230 4.772341 5.058389 19 O 3.967035 4.370875 2.688274 4.402646 5.353238 20 H 3.877406 5.201034 3.540455 2.846573 2.773375 21 H 2.697640 4.566039 4.336219 4.681592 3.807414 22 O 3.622967 4.308569 4.123008 5.840777 6.051526 23 O 5.058168 5.340823 2.632387 3.452939 5.068432 11 12 13 14 15 11 H 0.000000 12 H 2.499608 0.000000 13 H 4.690556 4.207347 0.000000 14 H 4.206068 2.488099 2.886474 0.000000 15 C 5.058589 4.772580 4.090209 3.313035 0.000000 16 C 3.827300 4.088137 4.267928 3.472164 1.492587 17 C 3.362846 3.151988 4.610668 2.996848 2.304109 18 C 4.469285 3.373649 4.674063 2.409655 2.276090 19 O 5.353364 4.402873 4.370980 2.688135 1.413156 20 H 3.807810 4.681988 4.565921 4.336133 2.268683 21 H 2.773513 2.847041 5.200950 3.540407 3.380397 22 O 5.068499 3.453303 5.341099 2.632535 3.402489 23 O 6.051701 5.840921 4.308403 4.122737 1.220166 16 17 18 19 20 16 C 0.000000 17 C 1.353682 0.000000 18 C 2.304107 1.492584 0.000000 19 O 2.356606 2.356605 1.413158 0.000000 20 H 1.092386 2.219995 3.380395 3.387237 0.000000 21 H 2.219993 1.092386 2.268681 3.387237 2.759189 22 O 3.511877 2.516637 1.220166 2.232059 4.574091 23 O 2.516642 3.511880 3.402490 2.232058 2.948390 21 22 23 21 H 0.000000 22 O 2.948386 0.000000 23 O 4.574094 4.432220 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1613209 0.8098465 0.6443125 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.9768443368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000268 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6622845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9441228. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1566. Iteration 1 A*A^-1 deviation from orthogonality is 8.66D-15 for 1556 414. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1068. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-09 for 1770 1763. Iteration 2 A*A^-1 deviation from unit magnitude is 5.33D-15 for 9. Iteration 2 A*A^-1 deviation from orthogonality is 4.86D-15 for 1355 359. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 107. Iteration 2 A^-1*A deviation from orthogonality is 5.26D-16 for 1027 892. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.912881938874E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8452528. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=3.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.06D-05 Max=6.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.70D-06 Max=1.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.25D-07 Max=2.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=4.02D-08 Max=3.54D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.83D-09 Max=5.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002207271 0.000013340 0.001498341 2 6 -0.002207679 -0.000013808 0.001498915 3 6 -0.004212211 -0.000271025 0.002634721 4 6 -0.000319592 -0.000063459 0.000295683 5 6 -0.000318900 0.000063525 0.000294996 6 6 -0.004211225 0.000269700 0.002633940 7 1 0.000043586 0.000007314 0.000227403 8 1 -0.000166437 0.000031728 -0.000130500 9 1 -0.000614540 -0.000003018 0.000392226 10 1 0.000065340 0.000005644 -0.000032078 11 1 0.000065475 -0.000005629 -0.000032190 12 1 -0.000614375 0.000002815 0.000392118 13 1 0.000043518 -0.000007234 0.000227511 14 1 -0.000166423 -0.000031802 -0.000130574 15 6 0.001946277 0.000004506 -0.001296673 16 6 0.003948468 0.000037324 -0.003298626 17 6 0.003949787 -0.000036861 -0.003300073 18 6 0.001946743 -0.000003909 -0.001297138 19 8 0.000702454 0.000000323 0.000088652 20 1 0.000317812 0.000005743 -0.000267145 21 1 0.000318137 -0.000005722 -0.000267497 22 8 0.000844804 -0.000040409 -0.000065063 23 8 0.000846253 0.000040915 -0.000066952 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212211 RMS 0.001381004 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 = 0.000000156 at pt 69 Maximum DWI gradient std dev = 0.004716091 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 4.43042 # 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 -1.093746 0.760895 1.495302 2 6 0 -1.093609 -0.761138 1.495276 3 6 0 -1.703277 -1.406543 0.307172 4 6 0 -2.364002 -0.724032 -0.644656 5 6 0 -2.364237 0.723611 -0.644573 6 6 0 -1.703703 1.406230 0.307310 7 1 0 -1.656858 1.124299 2.400841 8 1 0 -0.039186 -1.134888 1.619791 9 1 0 -1.624647 -2.505329 0.274986 10 1 0 -2.869617 -1.233408 -1.479401 11 1 0 -2.870052 1.232919 -1.479238 12 1 0 -1.625432 2.505045 0.275242 13 1 0 -1.656802 -1.124678 2.400711 14 1 0 -0.039369 1.134835 1.619660 15 6 0 1.440865 -1.137867 -0.290722 16 6 0 0.452568 -0.676664 -1.309965 17 6 0 0.452415 0.676627 -1.310026 18 6 0 1.440639 1.138147 -0.290861 19 8 0 2.021621 0.000233 0.312919 20 1 0 -0.123016 -1.379456 -1.916703 21 1 0 -0.123357 1.379233 -1.916802 22 8 0 1.838653 2.216254 0.118965 23 8 0 1.839048 -2.215847 0.119275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522034 0.000000 3 C 2.545775 1.483183 0.000000 4 C 2.897927 2.488891 1.344751 0.000000 5 C 2.488896 2.897917 2.424922 1.447643 0.000000 6 C 1.483182 2.545773 2.812773 2.424923 1.344750 7 H 1.126569 2.166142 3.284930 3.632001 3.152059 8 H 2.172922 1.125612 2.136811 3.271283 3.739950 9 H 3.526932 2.193925 1.102066 2.136681 3.437824 10 H 3.997477 3.496562 2.140600 1.100868 2.186841 11 H 3.496564 3.997467 3.394022 2.186841 1.100868 12 H 2.193922 3.526935 3.912493 3.437824 2.136679 13 H 2.166145 1.126570 2.112939 3.151969 3.631857 14 H 1.125613 2.172927 3.309051 3.739844 3.271217 15 C 3.635854 3.123344 3.211743 3.843636 4.250778 16 C 3.511009 3.204243 2.792046 2.894467 3.215261 17 C 3.204306 3.510994 3.406161 3.215084 2.894574 18 C 3.123428 3.635930 4.088680 4.250668 3.843700 19 O 3.417916 3.417941 3.981698 4.546999 4.547067 20 H 4.143091 3.600829 2.728292 2.658891 3.326301 21 H 3.600896 4.143049 3.899071 3.326044 2.658938 22 O 3.551244 4.399689 5.070044 5.185625 4.524959 23 O 4.399514 3.551061 3.638454 4.524901 5.185700 6 7 8 9 10 6 C 0.000000 7 H 2.112948 0.000000 8 H 3.309154 2.886318 0.000000 9 H 3.912491 4.206482 2.490039 0.000000 10 H 3.394022 4.699558 4.198337 2.499121 0.000000 11 H 2.140599 4.066774 4.819159 4.313100 2.466327 12 H 1.102066 2.534880 4.192028 5.010373 4.313096 13 H 3.284816 2.248977 1.796281 2.534943 4.066695 14 H 2.136802 1.796281 2.269724 4.191903 4.819031 15 C 4.088812 4.685915 2.416737 3.404018 4.472397 16 C 3.406395 4.632842 3.005870 3.189186 3.372771 17 C 2.792300 4.291850 3.479523 4.117195 3.835729 18 C 3.211941 4.103650 3.317704 4.794901 5.061147 19 O 3.981821 4.376546 2.691345 4.424314 5.353362 20 H 3.899340 5.221364 3.545931 2.885478 2.785028 21 H 2.728534 4.588971 4.339974 4.706126 3.815646 22 O 3.638668 4.314849 4.124186 5.857656 6.051673 23 O 5.070097 5.346352 2.635864 3.479257 5.068775 11 12 13 14 15 11 H 0.000000 12 H 2.499117 0.000000 13 H 4.699388 4.206363 0.000000 14 H 4.198280 2.490086 2.886439 0.000000 15 C 5.061344 4.795133 4.103600 3.317504 0.000000 16 C 3.836008 4.117552 4.291768 3.479401 1.492748 17 C 3.372963 3.189613 4.632825 3.005805 2.303998 18 C 4.472503 3.404361 4.686052 2.416718 2.276015 19 O 5.353485 4.424534 4.376654 2.691204 1.413129 20 H 3.816030 4.706509 4.588843 4.339876 2.268898 21 H 2.785176 2.885956 5.221297 3.545892 3.380343 22 O 5.068837 3.479614 5.346625 2.636005 3.402383 23 O 6.051847 5.857795 4.314692 4.123915 1.220118 16 17 18 19 20 16 C 0.000000 17 C 1.353291 0.000000 18 C 2.303996 1.492744 0.000000 19 O 2.356665 2.356664 1.413130 0.000000 20 H 1.092403 2.219607 3.380341 3.387362 0.000000 21 H 2.219606 1.092403 2.268896 3.387362 2.758689 22 O 3.511701 2.516768 1.220117 2.232004 4.573972 23 O 2.516772 3.511703 3.402384 2.232004 2.948635 21 22 23 21 H 0.000000 22 O 2.948633 0.000000 23 O 4.573974 4.432100 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581141 0.8044076 0.6417555 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.4204288325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000272 0.000000 0.000161 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6600287. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1553. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 1553 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1553. Iteration 1 A^-1*A deviation from orthogonality is 4.85D-13 for 1735 1670. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.921760102179E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8407210. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=3.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.03D-05 Max=6.34D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.70D-06 Max=1.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.20D-07 Max=2.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.94D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.67D-09 Max=4.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002157179 0.000012196 0.001433329 2 6 -0.002157554 -0.000012631 0.001433823 3 6 -0.003846199 -0.000209921 0.002387618 4 6 -0.000379966 -0.000053822 0.000341897 5 6 -0.000379453 0.000053884 0.000341362 6 6 -0.003845349 0.000208755 0.002386957 7 1 0.000017005 0.000007320 0.000205283 8 1 -0.000166913 0.000028385 -0.000102905 9 1 -0.000552264 0.000004160 0.000348834 10 1 0.000052588 0.000004971 -0.000022219 11 1 0.000052688 -0.000004955 -0.000022305 12 1 -0.000552129 -0.000004336 0.000348757 13 1 0.000016943 -0.000007252 0.000205376 14 1 -0.000166900 -0.000028457 -0.000102972 15 6 0.001806910 0.000003333 -0.001184309 16 6 0.003692924 0.000028090 -0.003035247 17 6 0.003694074 -0.000027660 -0.003036501 18 6 0.001807320 -0.000002817 -0.001184727 19 8 0.000719292 0.000000286 0.000014533 20 1 0.000316770 0.000005074 -0.000264968 21 1 0.000317063 -0.000005051 -0.000265283 22 8 0.000854478 -0.000041836 -0.000112375 23 8 0.000855851 0.000042283 -0.000113959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003846199 RMS 0.001282223 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 = 0.000000123 at pt 68 Maximum DWI gradient std dev = 0.004587435 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 4.69237 # 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 -1.101576 0.760880 1.500408 2 6 0 -1.101442 -0.761124 1.500383 3 6 0 -1.716723 -1.407216 0.315639 4 6 0 -2.365593 -0.724145 -0.643455 5 6 0 -2.365826 0.723724 -0.643373 6 6 0 -1.717146 1.406899 0.315775 7 1 0 -1.657151 1.124882 2.410146 8 1 0 -0.045452 -1.133985 1.615878 9 1 0 -1.647323 -2.506788 0.289408 10 1 0 -2.867755 -1.233265 -1.480431 11 1 0 -2.868187 1.232777 -1.480271 12 1 0 -1.648103 2.506496 0.289661 13 1 0 -1.657098 -1.125258 2.410020 14 1 0 -0.045634 1.133930 1.615745 15 6 0 1.447254 -1.137833 -0.294882 16 6 0 0.465689 -0.676492 -1.320754 17 6 0 0.465540 0.676457 -1.320819 18 6 0 1.447030 1.138114 -0.295022 19 8 0 2.023642 0.000234 0.312927 20 1 0 -0.109505 -1.379205 -1.927977 21 1 0 -0.109834 1.378982 -1.928090 22 8 0 1.841031 2.216185 0.118623 23 8 0 1.841429 -2.215776 0.118930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522004 0.000000 3 C 2.546119 1.483113 0.000000 4 C 2.898134 2.489073 1.344425 0.000000 5 C 2.489077 2.898126 2.425273 1.447869 0.000000 6 C 1.483112 2.546117 2.814115 2.425274 1.344425 7 H 1.126403 2.166449 3.286644 3.639405 3.160241 8 H 2.172383 1.125824 2.135047 3.264293 3.733556 9 H 3.527323 2.193579 1.102071 2.136342 3.438391 10 H 3.997674 3.496860 2.140327 1.100863 2.186872 11 H 3.496862 3.997666 3.394220 2.186871 1.100863 12 H 2.193576 3.527326 3.914400 3.438391 2.136341 13 H 2.166452 1.126404 2.114116 3.160152 3.639263 14 H 1.125825 2.172387 3.307602 3.733448 3.264226 15 C 3.650303 3.140181 3.233582 3.851031 4.257514 16 C 3.532889 3.228292 2.823944 2.911556 3.230623 17 C 3.228359 3.532881 3.432486 3.230452 2.911666 18 C 3.140265 3.650382 4.106208 4.257406 3.851095 19 O 3.428655 3.428682 3.996404 4.550249 4.550316 20 H 4.161489 3.622101 2.760027 2.677505 3.341183 21 H 3.622181 4.161462 3.921647 3.340940 2.677566 22 O 3.561766 4.408148 5.081876 5.188640 4.528324 23 O 4.407975 3.561588 3.654163 4.528270 5.188715 6 7 8 9 10 6 C 0.000000 7 H 2.114125 0.000000 8 H 3.307707 2.886333 0.000000 9 H 3.914398 4.205550 2.492008 0.000000 10 H 3.394219 4.707761 4.190750 2.498728 0.000000 11 H 2.140326 4.075978 4.812020 4.313538 2.466042 12 H 1.102072 2.530888 4.192904 5.013283 4.313535 13 H 3.286531 2.250140 1.796703 2.530951 4.075900 14 H 2.135038 1.796702 2.267915 4.192779 4.811890 15 C 4.106335 4.698338 2.424704 3.433924 4.475929 16 C 3.432712 4.655213 3.015688 3.226053 3.383392 17 C 2.824199 4.315901 3.487550 4.146090 3.844915 18 C 3.233779 4.117529 3.322871 4.816833 5.064188 19 O 3.996524 4.383080 2.695418 4.445412 5.353822 20 H 3.921901 5.242611 3.552907 2.924572 2.798131 21 H 2.760283 4.612922 4.344981 4.730790 3.824966 22 O 3.654372 4.321955 4.126043 5.874031 6.052135 23 O 5.081927 5.352544 2.640349 3.505016 5.069487 11 12 13 14 15 11 H 0.000000 12 H 2.498725 0.000000 13 H 4.707593 4.205430 0.000000 14 H 4.190691 2.492056 2.886454 0.000000 15 C 5.064382 4.817059 4.117481 3.322667 0.000000 16 C 3.845189 4.146440 4.315818 3.487421 1.492889 17 C 3.383585 3.226480 4.655204 3.015624 2.303901 18 C 4.476033 3.434264 4.698480 2.424684 2.275947 19 O 5.353943 4.445627 4.383192 2.695274 1.413100 20 H 3.825338 4.731160 4.612781 4.344870 2.269088 21 H 2.798290 2.925060 5.242561 3.552878 3.380274 22 O 5.069545 3.505366 5.352816 2.640484 3.402276 23 O 6.052309 5.874167 4.321807 4.125772 1.220072 16 17 18 19 20 16 C 0.000000 17 C 1.352949 0.000000 18 C 2.303899 1.492886 0.000000 19 O 2.356711 2.356711 1.413101 0.000000 20 H 1.092417 2.219249 3.380272 3.387451 0.000000 21 H 2.219247 1.092417 2.269086 3.387451 2.758187 22 O 3.511545 2.516889 1.220072 2.231936 4.573838 23 O 2.516892 3.511547 3.402277 2.231936 2.948869 21 22 23 21 H 0.000000 22 O 2.948867 0.000000 23 O 4.573839 4.431961 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1549886 0.7988979 0.6391283 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8585563718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000276 0.000000 0.000152 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6585325. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9335088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1239. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 939 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 6.46D-11 for 1742 1725. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.929999010474E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8377101. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=3.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.01D-05 Max=6.30D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.70D-06 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.15D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 32 RMS=3.86D-08 Max=3.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.51D-09 Max=4.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002093072 0.000010810 0.001364991 2 6 -0.002093420 -0.000011243 0.001365413 3 6 -0.003511488 -0.000159813 0.002162919 4 6 -0.000441559 -0.000045663 0.000382854 5 6 -0.000441179 0.000045723 0.000382438 6 6 -0.003510791 0.000158787 0.002162394 7 1 -0.000005012 0.000007237 0.000185518 8 1 -0.000165202 0.000025292 -0.000078965 9 1 -0.000495790 0.000009113 0.000310893 10 1 0.000040086 0.000004373 -0.000013235 11 1 0.000040157 -0.000004356 -0.000013298 12 1 -0.000495677 -0.000009266 0.000310820 13 1 -0.000005071 -0.000007183 0.000185596 14 1 -0.000165188 -0.000025362 -0.000079024 15 6 0.001680946 0.000002657 -0.001084841 16 6 0.003463965 0.000021101 -0.002803157 17 6 0.003464971 -0.000020701 -0.002804259 18 6 0.001681308 -0.000002194 -0.001085216 19 8 0.000715864 0.000000259 -0.000031558 20 1 0.000314762 0.000004240 -0.000261675 21 1 0.000315024 -0.000004220 -0.000261935 22 8 0.000852545 -0.000041703 -0.000147678 23 8 0.000853822 0.000042113 -0.000148997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511488 RMS 0.001192680 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 = 0.000000115 at pt 69 Maximum DWI gradient std dev = 0.004484035 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 4.95433 # 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 -1.109718 0.760866 1.505630 2 6 0 -1.109585 -0.761112 1.505607 3 6 0 -1.729922 -1.407768 0.323898 4 6 0 -2.367538 -0.724238 -0.642004 5 6 0 -2.367770 0.723818 -0.641923 6 6 0 -1.730343 1.407447 0.324031 7 1 0 -1.658317 1.125458 2.419158 8 1 0 -0.052186 -1.133121 1.612681 9 1 0 -1.669209 -2.507972 0.303215 10 1 0 -2.866332 -1.233135 -1.481118 11 1 0 -2.866761 1.232647 -1.480962 12 1 0 -1.669985 2.507673 0.303466 13 1 0 -1.658267 -1.125832 2.419035 14 1 0 -0.052368 1.133062 1.612546 15 6 0 1.453652 -1.137801 -0.298979 16 6 0 0.478944 -0.676341 -1.331497 17 6 0 0.478798 0.676308 -1.331567 18 6 0 1.453429 1.138084 -0.299120 19 8 0 2.025775 0.000235 0.312835 20 1 0 -0.095101 -1.378967 -1.939930 21 1 0 -0.095418 1.378745 -1.940054 22 8 0 1.843564 2.216109 0.118166 23 8 0 1.843966 -2.215699 0.118470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521978 0.000000 3 C 2.546393 1.483044 0.000000 4 C 2.898271 2.489184 1.344148 0.000000 5 C 2.489187 2.898264 2.425555 1.448056 0.000000 6 C 1.483043 2.546391 2.815215 2.425556 1.344147 7 H 1.126242 2.166755 3.288233 3.646242 3.167785 8 H 2.171870 1.126032 2.133352 3.257552 3.727384 9 H 3.527624 2.193273 1.102072 2.136074 3.438858 10 H 3.997799 3.497069 2.140095 1.100856 2.186888 11 H 3.497071 3.997792 3.394365 2.186887 1.100856 12 H 2.193270 3.527626 3.915953 3.438858 2.136072 13 H 2.166759 1.126243 2.115236 3.167697 3.646103 14 H 1.126033 2.171874 3.306148 3.727273 3.257483 15 C 3.665026 3.157310 3.255150 3.858782 4.264564 16 C 3.555095 3.252656 2.855592 2.929190 3.246496 17 C 3.252725 3.555094 3.458667 3.246329 2.929303 18 C 3.157395 3.665109 4.123498 4.264458 3.858846 19 O 3.439861 3.439889 4.010967 4.553875 4.553941 20 H 4.180934 3.644536 2.792558 2.697638 3.357313 21 H 3.644628 4.180921 3.944836 3.357082 2.697713 22 O 3.572767 4.417004 5.093585 5.192001 4.532108 23 O 4.416832 3.572595 3.669827 4.532057 5.192078 6 7 8 9 10 6 C 0.000000 7 H 2.115245 0.000000 8 H 3.306253 2.886388 0.000000 9 H 3.915952 4.204658 2.493929 0.000000 10 H 3.394365 4.715339 4.183421 2.498431 0.000000 11 H 2.140094 4.084454 4.805134 4.313891 2.465783 12 H 1.102072 2.527214 4.193649 5.015645 4.313888 13 H 3.288121 2.251290 1.797152 2.527276 4.084377 14 H 2.133343 1.797152 2.266182 4.193524 4.805001 15 C 4.123621 4.711153 2.433519 3.462985 4.479822 16 C 3.458886 4.677797 3.026373 3.262164 3.394595 17 C 2.855849 4.340154 3.496366 4.174456 3.854638 18 C 3.255346 4.131847 3.328698 4.838119 5.067557 19 O 4.011084 4.390360 2.700374 4.465882 5.354641 20 H 3.945077 5.264735 3.561366 2.963810 2.812738 21 H 2.792827 4.637837 4.351237 4.755591 3.835427 22 O 3.670030 4.329810 4.128533 5.889886 6.052943 23 O 5.093636 5.359336 2.645759 3.530149 5.070603 11 12 13 14 15 11 H 0.000000 12 H 2.498429 0.000000 13 H 4.715173 4.204537 0.000000 14 H 4.183361 2.493978 2.886510 0.000000 15 C 5.067749 4.838339 4.131802 3.328489 0.000000 16 C 3.854908 4.174799 4.340070 3.496229 1.493016 17 C 3.394790 3.262591 4.677796 3.026311 2.303817 18 C 4.479926 3.463322 4.711299 2.433499 2.275885 19 O 5.354760 4.466092 4.390475 2.700227 1.413070 20 H 3.835789 4.755949 4.637687 4.351114 2.269255 21 H 2.812908 2.964307 5.264699 3.561344 3.380200 22 O 5.070657 3.530491 5.359607 2.645887 3.402169 23 O 6.053117 5.890019 4.329671 4.128262 1.220030 16 17 18 19 20 16 C 0.000000 17 C 1.352649 0.000000 18 C 2.303815 1.493014 0.000000 19 O 2.356750 2.356750 1.413071 0.000000 20 H 1.092428 2.218923 3.380199 3.387515 0.000000 21 H 2.218921 1.092428 2.269253 3.387515 2.757712 22 O 3.511408 2.517002 1.220029 2.231860 4.573702 23 O 2.517005 3.511409 3.402170 2.231859 2.949086 21 22 23 21 H 0.000000 22 O 2.949085 0.000000 23 O 4.573703 4.431809 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1519440 0.7933316 0.6364364 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2921315525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000277 0.000000 0.000142 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6614667. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9419952. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1326. Iteration 1 A*A^-1 deviation from orthogonality is 5.90D-15 for 1292 500. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 668. Iteration 1 A^-1*A deviation from orthogonality is 7.35D-12 for 1550 1292. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.937659279563E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8437061. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=3.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.99D-05 Max=6.26D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.70D-06 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.11D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=3.79D-08 Max=3.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.38D-09 Max=4.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002016988 0.000009273 0.001294329 2 6 -0.002017308 -0.000009693 0.001294693 3 6 -0.003205799 -0.000119767 0.001959333 4 6 -0.000502537 -0.000038588 0.000418734 5 6 -0.000502267 0.000038623 0.000418421 6 6 -0.003205202 0.000118864 0.001958889 7 1 -0.000022804 0.000007003 0.000167891 8 1 -0.000161665 0.000022398 -0.000058419 9 1 -0.000443667 0.000012055 0.000274905 10 1 0.000027770 0.000003796 -0.000005088 11 1 0.000027821 -0.000003780 -0.000005136 12 1 -0.000443565 -0.000012189 0.000274844 13 1 -0.000022861 -0.000006960 0.000167957 14 1 -0.000161650 -0.000022465 -0.000058474 15 6 0.001565850 0.000002293 -0.000995797 16 6 0.003259547 0.000015893 -0.002599582 17 6 0.003260393 -0.000015521 -0.002600503 18 6 0.001566149 -0.000001875 -0.000996117 19 8 0.000694723 0.000000235 -0.000055269 20 1 0.000310711 0.000003811 -0.000254592 21 1 0.000310936 -0.000003791 -0.000254808 22 8 0.000840627 -0.000040495 -0.000172567 23 8 0.000841787 0.000040880 -0.000173648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260393 RMS 0.001111329 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 = 0.000000088 at pt 69 Maximum DWI gradient std dev = 0.004242623 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 5.21629 # 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 -1.118120 0.760854 1.510941 2 6 0 -1.117988 -0.761102 1.510919 3 6 0 -1.742857 -1.408213 0.331933 4 6 0 -2.369878 -0.724314 -0.640292 5 6 0 -2.370109 0.723894 -0.640213 6 6 0 -1.743275 1.407889 0.332065 7 1 0 -1.660300 1.126021 2.427874 8 1 0 -0.059327 -1.132297 1.610177 9 1 0 -1.690225 -2.508914 0.316344 10 1 0 -2.865411 -1.233017 -1.481444 11 1 0 -2.865838 1.232530 -1.481290 12 1 0 -1.690997 2.508608 0.316592 13 1 0 -1.660252 -1.126393 2.427754 14 1 0 -0.059508 1.132235 1.610038 15 6 0 1.460064 -1.137771 -0.303017 16 6 0 0.492355 -0.676208 -1.342217 17 6 0 0.492213 0.676176 -1.342290 18 6 0 1.459842 1.138056 -0.303160 19 8 0 2.027977 0.000235 0.312690 20 1 0 -0.079879 -1.378755 -1.952455 21 1 0 -0.080186 1.378535 -1.952589 22 8 0 1.846232 2.216031 0.117610 23 8 0 1.846637 -2.215619 0.117910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521955 0.000000 3 C 2.546607 1.482978 0.000000 4 C 2.898349 2.489235 1.343910 0.000000 5 C 2.489238 2.898343 2.425778 1.448209 0.000000 6 C 1.482977 2.546606 2.816102 2.425778 1.343910 7 H 1.126087 2.167058 3.289700 3.652518 3.174696 8 H 2.171384 1.126233 2.131739 3.251108 3.721480 9 H 3.527853 2.193015 1.102069 2.135855 3.439229 10 H 3.997863 3.497203 2.139896 1.100848 2.186891 11 H 3.497204 3.997857 3.394464 2.186891 1.100848 12 H 2.193013 3.527855 3.917195 3.439229 2.135854 13 H 2.167061 1.126088 2.116297 3.174609 3.652381 14 H 1.126234 2.171389 3.304708 3.721367 3.251038 15 C 3.679980 3.174681 3.276432 3.866931 4.271970 16 C 3.577609 3.277316 2.887002 2.947438 3.262943 17 C 3.277388 3.577613 3.484715 3.262780 2.947554 18 C 3.174765 3.680066 4.140545 4.271866 3.866996 19 O 3.451416 3.451446 4.025331 4.557881 4.557945 20 H 4.201307 3.667986 2.825737 2.719220 3.374651 21 H 3.668089 4.201306 3.968562 3.374431 2.719307 22 O 3.584172 4.426198 5.105158 5.195731 4.536330 23 O 4.426027 3.584006 3.685401 4.536283 5.195810 6 7 8 9 10 6 C 0.000000 7 H 2.116306 0.000000 8 H 3.304814 2.886476 0.000000 9 H 3.917194 4.203833 2.495778 0.000000 10 H 3.394464 4.722300 4.176406 2.498202 0.000000 11 H 2.139896 4.092216 4.798549 4.314157 2.465546 12 H 1.102069 2.523887 4.194270 5.017523 4.314155 13 H 3.289588 2.252414 1.797617 2.523949 4.092139 14 H 2.131730 1.797617 2.264532 4.194145 4.798413 15 C 4.140664 4.724319 2.443132 3.491127 4.484138 16 C 3.484928 4.700589 3.037927 3.297468 3.406466 17 C 2.887261 4.364609 3.505971 4.202250 3.864973 18 C 3.276627 4.146562 3.335151 4.858714 5.071306 19 O 4.025445 4.398270 2.706093 4.485630 5.355844 20 H 3.968791 5.287619 3.571205 3.002985 2.828830 21 H 2.826017 4.663580 4.358671 4.780434 3.847032 22 O 3.685600 4.338341 4.131611 5.905178 6.054129 23 O 5.105208 5.366666 2.652008 3.554546 5.072163 11 12 13 14 15 11 H 0.000000 12 H 2.498200 0.000000 13 H 4.722137 4.203711 0.000000 14 H 4.176344 2.495829 2.886597 0.000000 15 C 5.071497 4.858929 4.146519 3.334938 0.000000 16 C 3.865239 4.202586 4.364524 3.505828 1.493131 17 C 3.406663 3.297893 4.700595 3.037866 2.303743 18 C 4.484242 3.491460 4.724469 2.443110 2.275827 19 O 5.355962 4.485835 4.398389 2.705944 1.413039 20 H 3.847385 4.780781 4.663421 4.358537 2.269392 21 H 2.829010 3.003491 5.287597 3.571191 3.380127 22 O 5.072214 3.554882 5.366935 2.652131 3.402064 23 O 6.054304 5.905308 4.338210 4.131340 1.219990 16 17 18 19 20 16 C 0.000000 17 C 1.352384 0.000000 18 C 2.303741 1.493128 0.000000 19 O 2.356784 2.356783 1.413040 0.000000 20 H 1.092435 2.218633 3.380126 3.387558 0.000000 21 H 2.218632 1.092435 2.269391 3.387559 2.757291 22 O 3.511285 2.517107 1.219989 2.231779 4.573571 23 O 2.517110 3.511286 3.402065 2.231779 2.949274 21 22 23 21 H 0.000000 22 O 2.949273 0.000000 23 O 4.573572 4.431650 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1489801 0.7877200 0.6336836 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7220567901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000278 0.000000 0.000134 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6636785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9483852. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1678. Iteration 1 A*A^-1 deviation from orthogonality is 8.89D-15 for 1733 1678. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-13 for 1725 1678. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.944790836039E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8482224. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=3.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.97D-05 Max=6.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.70D-06 Max=1.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.06D-07 Max=1.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.72D-08 Max=3.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.25D-09 Max=4.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001931458 0.000007906 0.001221122 2 6 -0.001931759 -0.000008312 0.001221441 3 6 -0.002923224 -0.000088243 0.001772851 4 6 -0.000563620 -0.000032156 0.000450035 5 6 -0.000563425 0.000032167 0.000449792 6 6 -0.002922697 0.000087442 0.001772479 7 1 -0.000037037 0.000006672 0.000151888 8 1 -0.000156685 0.000019694 -0.000040805 9 1 -0.000395915 0.000013304 0.000242795 10 1 0.000015589 0.000003289 0.000002311 11 1 0.000015622 -0.000003276 0.000002276 12 1 -0.000395827 -0.000013419 0.000242744 13 1 -0.000037090 -0.000006638 0.000151945 14 1 -0.000156670 -0.000019759 -0.000040854 15 6 0.001460543 0.000002390 -0.000915254 16 6 0.003074422 0.000011915 -0.002417498 17 6 0.003075116 -0.000011565 -0.002418250 18 6 0.001460779 -0.000002015 -0.000915518 19 8 0.000659601 0.000000219 -0.000061504 20 1 0.000305753 0.000003335 -0.000246889 21 1 0.000305950 -0.000003314 -0.000247072 22 8 0.000820495 -0.000038565 -0.000188580 23 8 0.000821537 0.000038928 -0.000189455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075116 RMS 0.001036464 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 = 0.000000073 at pt 69 Maximum DWI gradient std dev = 0.004001415 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 5.47825 # 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 -1.126726 0.760843 1.516307 2 6 0 -1.126595 -0.761093 1.516287 3 6 0 -1.755505 -1.408567 0.339732 4 6 0 -2.372653 -0.724376 -0.638309 5 6 0 -2.372884 0.723956 -0.638231 6 6 0 -1.755922 1.408239 0.339862 7 1 0 -1.663038 1.126564 2.436284 8 1 0 -0.066809 -1.131519 1.608341 9 1 0 -1.710328 -2.509648 0.328779 10 1 0 -2.865066 -1.232908 -1.481381 11 1 0 -2.865492 1.232422 -1.481229 12 1 0 -1.711096 2.509336 0.329025 13 1 0 -1.662994 -1.126935 2.436167 14 1 0 -0.066989 1.131454 1.608200 15 6 0 1.466487 -1.137742 -0.306997 16 6 0 0.505941 -0.676089 -1.352933 17 6 0 0.505802 0.676059 -1.353009 18 6 0 1.466265 1.138028 -0.307141 19 8 0 2.030199 0.000236 0.312539 20 1 0 -0.063851 -1.378578 -1.965524 21 1 0 -0.064149 1.378360 -1.965668 22 8 0 1.849012 2.215951 0.116971 23 8 0 1.849421 -2.215538 0.117268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521937 0.000000 3 C 2.546770 1.482914 0.000000 4 C 2.898376 2.489235 1.343708 0.000000 5 C 2.489237 2.898371 2.425948 1.448333 0.000000 6 C 1.482913 2.546769 2.816807 2.425949 1.343708 7 H 1.125940 2.167353 3.291044 3.658231 3.180977 8 H 2.170929 1.126426 2.130216 3.245015 3.715892 9 H 3.528021 2.192798 1.102062 2.135681 3.439519 10 H 3.997876 3.497271 2.139728 1.100839 2.186885 11 H 3.497273 3.997870 3.394524 2.186884 1.100839 12 H 2.192796 3.528022 3.918170 3.439519 2.135680 13 H 2.167356 1.125941 2.117290 3.180892 3.658095 14 H 1.126427 2.170933 3.303303 3.715777 3.244943 15 C 3.695107 3.192225 3.297398 3.875517 4.279767 16 C 3.600405 3.302245 2.918181 2.966366 3.280024 17 C 3.302319 3.600414 3.510634 3.279866 2.966485 18 C 3.192308 3.695196 4.157331 4.279664 3.875583 19 O 3.463200 3.463233 4.039434 4.562268 4.562332 20 H 4.222556 3.692387 2.859510 2.742271 3.393227 21 H 3.692499 4.222566 3.992808 3.393019 2.742370 22 O 3.595899 4.435663 5.116571 5.199849 4.541011 23 O 4.435494 3.595738 3.700835 4.540966 5.199929 6 7 8 9 10 6 C 0.000000 7 H 2.117299 0.000000 8 H 3.303409 2.886586 0.000000 9 H 3.918169 4.203077 2.497533 0.000000 10 H 3.394524 4.728645 4.169761 2.498033 0.000000 11 H 2.139727 4.099269 4.792316 4.314351 2.465330 12 H 1.102062 2.520895 4.194777 5.018984 4.314350 13 H 3.290932 2.253498 1.798089 2.520956 4.099194 14 H 2.130207 1.798088 2.262974 4.194652 4.792177 15 C 4.157447 4.737785 2.453478 3.518307 4.488941 16 C 3.510841 4.723579 3.050345 3.331958 3.419099 17 C 2.918440 4.389256 3.516364 4.229465 3.876002 18 C 3.297592 4.161617 3.342190 4.878594 5.075492 19 O 4.039546 4.406690 2.712456 4.504590 5.357464 20 H 3.993026 5.311220 3.582396 3.042044 2.846475 21 H 2.859800 4.690100 4.367270 4.805310 3.859844 22 O 3.701030 4.347468 4.135228 5.919886 6.055732 23 O 5.116620 5.374463 2.659009 3.578134 5.074212 11 12 13 14 15 11 H 0.000000 12 H 2.498031 0.000000 13 H 4.728483 4.202954 0.000000 14 H 4.169698 2.497586 2.886707 0.000000 15 C 5.075681 4.878805 4.161576 3.341973 0.000000 16 C 3.876266 4.229795 4.389170 3.516215 1.493236 17 C 3.419299 3.332383 4.723591 3.050284 2.303678 18 C 4.489044 3.518638 4.737938 2.453455 2.275771 19 O 5.357582 4.504791 4.406811 2.712304 1.413008 20 H 3.860189 4.805647 4.689932 4.367124 2.269504 21 H 2.846666 3.042558 5.311211 3.582388 3.380060 22 O 5.074260 3.578464 5.374731 2.659127 3.401960 23 O 6.055908 5.920013 4.347344 4.134956 1.219952 16 17 18 19 20 16 C 0.000000 17 C 1.352148 0.000000 18 C 2.303676 1.493233 0.000000 19 O 2.356815 2.356814 1.413009 0.000000 20 H 1.092439 2.218381 3.380059 3.387587 0.000000 21 H 2.218379 1.092439 2.269502 3.387587 2.756938 22 O 3.511175 2.517205 1.219952 2.231696 4.573453 23 O 2.517207 3.511176 3.401961 2.231696 2.949429 21 22 23 21 H 0.000000 22 O 2.949429 0.000000 23 O 4.573453 4.431489 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1460960 0.7820757 0.6308749 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1491568604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000277 0.000000 0.000126 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6629279. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9462528. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1228. Iteration 1 A*A^-1 deviation from orthogonality is 8.13D-15 for 1353 353. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 808. Iteration 1 A^-1*A deviation from orthogonality is 7.25D-13 for 1514 1491. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.951438386695E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8467087. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=3.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.96D-05 Max=6.19D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.70D-06 Max=1.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.02D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.66D-08 Max=2.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.14D-09 Max=3.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001838153 0.000006626 0.001146228 2 6 -0.001838441 -0.000007019 0.001146508 3 6 -0.002662924 -0.000064085 0.001603378 4 6 -0.000623549 -0.000026405 0.000477010 5 6 -0.000623413 0.000026389 0.000476823 6 6 -0.002662472 0.000063374 0.001603076 7 1 -0.000048139 0.000006240 0.000137312 8 1 -0.000150537 0.000017164 -0.000025867 9 1 -0.000352591 0.000013402 0.000214076 10 1 0.000003447 0.000002877 0.000009150 11 1 0.000003463 -0.000002866 0.000009126 12 1 -0.000352524 -0.000013503 0.000214041 13 1 -0.000048189 -0.000006213 0.000137362 14 1 -0.000150521 -0.000017227 -0.000025910 15 6 0.001363027 0.000002762 -0.000842144 16 6 0.002907669 0.000008528 -0.002255055 17 6 0.002908250 -0.000008191 -0.002255681 18 6 0.001363217 -0.000002416 -0.000842361 19 8 0.000613333 0.000000198 -0.000054457 20 1 0.000300691 0.000003309 -0.000238996 21 1 0.000300862 -0.000003290 -0.000239148 22 8 0.000793280 -0.000036182 -0.000196885 23 8 0.000794213 0.000036530 -0.000197583 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908250 RMS 0.000967710 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 = 0.000000071 at pt 69 Maximum DWI gradient std dev = 0.003757578 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 5.74020 # 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 -1.135470 0.760835 1.521693 2 6 0 -1.135341 -0.761087 1.521674 3 6 0 -1.767846 -1.408845 0.347283 4 6 0 -2.375900 -0.724426 -0.636045 5 6 0 -2.376130 0.724006 -0.635967 6 6 0 -1.768261 1.408513 0.347412 7 1 0 -1.666459 1.127078 2.444379 8 1 0 -0.074558 -1.130793 1.607139 9 1 0 -1.729490 -2.510208 0.340521 10 1 0 -2.865380 -1.232808 -1.480900 11 1 0 -2.865805 1.232323 -1.480749 12 1 0 -1.730255 2.509890 0.340765 13 1 0 -1.666417 -1.127448 2.444263 14 1 0 -0.074737 1.130724 1.606996 15 6 0 1.472910 -1.137714 -0.310914 16 6 0 0.519724 -0.675983 -1.363663 17 6 0 0.519587 0.675954 -1.363742 18 6 0 1.472690 1.138002 -0.311059 19 8 0 2.032394 0.000237 0.312425 20 1 0 -0.047012 -1.378432 -1.979130 21 1 0 -0.047302 1.378215 -1.979283 22 8 0 1.851876 2.215872 0.116269 23 8 0 1.852288 -2.215458 0.116564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521921 0.000000 3 C 2.546890 1.482852 0.000000 4 C 2.898361 2.489193 1.343537 0.000000 5 C 2.489195 2.898357 2.426075 1.448432 0.000000 6 C 1.482851 2.546889 2.817358 2.426076 1.343536 7 H 1.125802 2.167634 3.292263 3.663384 3.186633 8 H 2.170504 1.126609 2.128797 3.239318 3.710665 9 H 3.528137 2.192616 1.102052 2.135543 3.439740 10 H 3.997845 3.497286 2.139584 1.100829 2.186870 11 H 3.497287 3.997841 3.394551 2.186869 1.100829 12 H 2.192614 3.528138 3.918920 3.439740 2.135542 13 H 2.167637 1.125803 2.118207 3.186548 3.663249 14 H 1.126610 2.170508 3.301955 3.710547 3.239245 15 C 3.710335 3.209860 3.318017 3.884567 4.287980 16 C 3.623450 3.327409 2.949135 2.986036 3.297799 17 C 3.327485 3.623465 3.536431 3.297643 2.986158 18 C 3.209943 3.710427 4.173837 4.287878 3.884633 19 O 3.475083 3.475117 4.053215 4.567032 4.567096 20 H 4.244640 3.717689 2.893854 2.766825 3.413081 21 H 3.717809 4.244661 4.017572 3.412881 2.766934 22 O 3.607852 4.445325 5.127800 5.204366 4.546159 23 O 4.445156 3.607695 3.716078 4.546116 5.204447 6 7 8 9 10 6 C 0.000000 7 H 2.118216 0.000000 8 H 3.302062 2.886710 0.000000 9 H 3.918919 4.202385 2.499182 0.000000 10 H 3.394551 4.734373 4.163542 2.497913 0.000000 11 H 2.139584 4.105622 4.786484 4.314484 2.465131 12 H 1.102052 2.518219 4.195188 5.020098 4.314483 13 H 3.292151 2.254526 1.798556 2.518281 4.105548 14 H 2.128788 1.798555 2.261517 4.195063 4.786342 15 C 4.173950 4.751480 2.464475 3.544499 4.494293 16 C 3.536633 4.746747 3.063607 3.365648 3.432597 17 C 2.949396 4.414079 3.527531 4.256112 3.887814 18 C 3.318210 4.176938 3.349759 4.897749 5.080169 19 O 4.053325 4.415485 2.719331 4.522709 5.359534 20 H 4.017780 5.335506 3.594915 3.080978 2.865769 21 H 2.894154 4.717364 4.377018 4.830226 3.873938 22 O 3.716268 4.357092 4.139325 5.933996 6.057793 23 O 5.127849 5.382644 2.666656 3.600857 5.076799 11 12 13 14 15 11 H 0.000000 12 H 2.497912 0.000000 13 H 4.734213 4.202262 0.000000 14 H 4.163478 2.499235 2.886832 0.000000 15 C 5.080358 4.897955 4.176899 3.349538 0.000000 16 C 3.888077 4.256437 4.413993 3.527377 1.493332 17 C 3.432800 3.366073 4.746765 3.063547 2.303620 18 C 4.494397 3.544828 4.751637 2.464451 2.275716 19 O 5.359651 4.522907 4.415610 2.719176 1.412978 20 H 3.874276 4.830555 4.717190 4.376864 2.269594 21 H 2.865969 3.081499 5.335508 3.594913 3.380000 22 O 5.076845 3.601181 5.382912 2.666769 3.401859 23 O 6.057970 5.934121 4.356976 4.139052 1.219917 16 17 18 19 20 16 C 0.000000 17 C 1.351937 0.000000 18 C 2.303619 1.493330 0.000000 19 O 2.356844 2.356844 1.412979 0.000000 20 H 1.092440 2.218162 3.380000 3.387608 0.000000 21 H 2.218160 1.092440 2.269593 3.387608 2.756648 22 O 3.511076 2.517295 1.219916 2.231615 4.573347 23 O 2.517297 3.511077 3.401860 2.231615 2.949558 21 22 23 21 H 0.000000 22 O 2.949557 0.000000 23 O 4.573347 4.431331 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1432904 0.7764128 0.6280169 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5744122295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000274 0.000000 0.000117 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6606573. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9398700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1670. Iteration 1 A*A^-1 deviation from orthogonality is 6.77D-15 for 1725 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1542. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-11 for 1504 1485. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.957645211515E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8421653. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=3.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.94D-05 Max=6.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.70D-06 Max=1.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.99D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.60D-08 Max=2.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.04D-09 Max=3.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001739195 0.000005467 0.001071015 2 6 -0.001739466 -0.000005844 0.001071263 3 6 -0.002425025 -0.000046905 0.001450148 4 6 -0.000681170 -0.000020983 0.000499764 5 6 -0.000681082 0.000020945 0.000499628 6 6 -0.002424641 0.000046277 0.001449900 7 1 -0.000056307 0.000005713 0.000124137 8 1 -0.000143512 0.000014819 -0.000013534 9 1 -0.000312965 0.000012749 0.000188242 10 1 -0.000008634 0.000002557 0.000015521 11 1 -0.000008629 -0.000002551 0.000015506 12 1 -0.000312902 -0.000012839 0.000188209 13 1 -0.000056357 -0.000005692 0.000124179 14 1 -0.000143494 -0.000014879 -0.000013577 15 6 0.001272158 0.000003275 -0.000775776 16 6 0.002759210 0.000005149 -0.002111874 17 6 0.002759681 -0.000004842 -0.002112388 18 6 0.001272300 -0.000002960 -0.000775962 19 8 0.000558080 0.000000189 -0.000037430 20 1 0.000295328 0.000004553 -0.000229754 21 1 0.000295469 -0.000004530 -0.000229874 22 8 0.000760168 -0.000033513 -0.000198395 23 8 0.000760985 0.000033844 -0.000198947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759681 RMS 0.000905003 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 = 0.000000063 at pt 68 Maximum DWI gradient std dev = 0.003488754 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 6.00216 # 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 -1.144293 0.760828 1.527064 2 6 0 -1.144165 -0.761081 1.527046 3 6 0 -1.779862 -1.409061 0.354576 4 6 0 -2.379652 -0.724465 -0.633493 5 6 0 -2.379881 0.724045 -0.633416 6 6 0 -1.780275 1.408727 0.354704 7 1 0 -1.670479 1.127558 2.452149 8 1 0 -0.082504 -1.130120 1.606524 9 1 0 -1.747667 -2.510626 0.351555 10 1 0 -2.866432 -1.232713 -1.479973 11 1 0 -2.866857 1.232228 -1.479823 12 1 0 -1.748429 2.510302 0.351797 13 1 0 -1.670440 -1.127927 2.452036 14 1 0 -0.082682 1.130048 1.606378 15 6 0 1.479330 -1.137687 -0.314768 16 6 0 0.533725 -0.675887 -1.374425 17 6 0 0.533590 0.675860 -1.374506 18 6 0 1.479110 1.137976 -0.314913 19 8 0 2.034512 0.000238 0.312388 20 1 0 -0.029405 -1.378308 -1.993219 21 1 0 -0.029687 1.378093 -1.993380 22 8 0 1.854799 2.215797 0.115523 23 8 0 1.855214 -2.215381 0.115816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521909 0.000000 3 C 2.546978 1.482793 0.000000 4 C 2.898312 2.489116 1.343391 0.000000 5 C 2.489118 2.898309 2.426168 1.448510 0.000000 6 C 1.482793 2.546977 2.817788 2.426169 1.343391 7 H 1.125675 2.167898 3.293360 3.667984 3.191675 8 H 2.170113 1.126778 2.127488 3.234056 3.705833 9 H 3.528214 2.192465 1.102039 2.135437 3.439906 10 H 3.997780 3.497257 2.139463 1.100818 2.186845 11 H 3.497258 3.997776 3.394552 2.186845 1.100818 12 H 2.192463 3.528214 3.919490 3.439906 2.135437 13 H 2.167901 1.125676 2.119045 3.191591 3.667850 14 H 1.126779 2.170117 3.300682 3.705713 3.233982 15 C 3.725601 3.227512 3.338263 3.894108 4.296637 16 C 3.646715 3.352776 2.979878 3.006510 3.316324 17 C 3.352853 3.646734 3.562118 3.316171 3.006635 18 C 3.227594 3.725695 4.190049 4.296536 3.894174 19 O 3.486938 3.486974 4.066615 4.572169 4.572232 20 H 4.267467 3.743786 2.928684 2.792853 3.434194 21 H 3.743914 4.267497 4.042801 3.434003 2.792972 22 O 3.619936 4.455108 5.138823 5.209293 4.551785 23 O 4.454939 3.619784 3.731077 4.551745 5.209377 6 7 8 9 10 6 C 0.000000 7 H 2.119053 0.000000 8 H 3.300791 2.886842 0.000000 9 H 3.919489 4.201766 2.500703 0.000000 10 H 3.394552 4.739491 4.157793 2.497837 0.000000 11 H 2.139463 4.111287 4.781092 4.314566 2.464941 12 H 1.102039 2.515857 4.195511 5.020928 4.314565 13 H 3.293247 2.255485 1.799010 2.515918 4.111214 14 H 2.127480 1.799009 2.260167 4.195386 4.780948 15 C 4.190160 4.765340 2.476034 3.569657 4.500264 16 C 3.562316 4.770073 3.077682 3.398532 3.447065 17 C 2.980140 4.439059 3.539446 4.282186 3.900503 18 C 3.338455 4.192452 3.357800 4.916154 5.085397 19 O 4.066722 4.424521 2.726583 4.539917 5.362087 20 H 4.043000 5.360391 3.608680 3.119701 2.886752 21 H 2.928992 4.745281 4.387850 4.855132 3.889347 22 O 3.731264 4.367112 4.143837 5.947482 6.060351 23 O 5.138872 5.391123 2.674838 3.622637 5.079972 11 12 13 14 15 11 H 0.000000 12 H 2.497836 0.000000 13 H 4.739331 4.201642 0.000000 14 H 4.157728 2.500758 2.886964 0.000000 15 C 5.085586 4.916356 4.192416 3.357574 0.000000 16 C 3.900765 4.282507 4.438974 3.539286 1.493419 17 C 3.447271 3.398957 4.770097 3.077621 2.303567 18 C 4.500369 3.569984 4.765500 2.476008 2.275664 19 O 5.362204 4.540112 4.424649 2.726425 1.412949 20 H 3.889680 4.855454 4.745101 4.387686 2.269665 21 H 2.886962 3.120228 5.360404 3.608683 3.379944 22 O 5.080017 3.622956 5.391390 2.674945 3.401762 23 O 6.060530 5.947605 4.367004 4.143563 1.219883 16 17 18 19 20 16 C 0.000000 17 C 1.351747 0.000000 18 C 2.303566 1.493418 0.000000 19 O 2.356872 2.356872 1.412950 0.000000 20 H 1.092437 2.217967 3.379943 3.387620 0.000000 21 H 2.217966 1.092436 2.269664 3.387620 2.756401 22 O 3.510985 2.517377 1.219883 2.231536 4.573249 23 O 2.517379 3.510986 3.401763 2.231536 2.949663 21 22 23 21 H 0.000000 22 O 2.949662 0.000000 23 O 4.573250 4.431178 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1405626 0.7707449 0.6251159 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.9989312523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000269 0.000000 0.000108 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6628495. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9462528. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1676. Iteration 1 A*A^-1 deviation from orthogonality is 1.23D-14 for 1676 111. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 5.36D-13 for 1680 1662. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.963450572710E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8466675. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=3.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.93D-05 Max=6.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.71D-06 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.40D-06 Max=1.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.95D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.54D-08 Max=2.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.94D-09 Max=3.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001636632 0.000004498 0.000995865 2 6 -0.001636896 -0.000004858 0.000996086 3 6 -0.002206661 -0.000032503 0.001311051 4 6 -0.000736347 -0.000016055 0.000519513 5 6 -0.000736307 0.000015985 0.000519425 6 6 -0.002206332 0.000031940 0.001310852 7 1 -0.000061946 0.000005133 0.000112127 8 1 -0.000135875 0.000012700 -0.000003542 9 1 -0.000277241 0.000011421 0.000165251 10 1 -0.000020678 0.000002347 0.000021443 11 1 -0.000020685 -0.000002344 0.000021436 12 1 -0.000277188 -0.000011497 0.000165223 13 1 -0.000061996 -0.000005117 0.000112163 14 1 -0.000135858 -0.000012759 -0.000003584 15 6 0.001188652 0.000003922 -0.000715710 16 6 0.002625907 0.000002221 -0.001983569 17 6 0.002626294 -0.000001917 -0.001983992 18 6 0.001188761 -0.000003630 -0.000715864 19 8 0.000496275 0.000000176 -0.000013577 20 1 0.000289616 0.000003634 -0.000220815 21 1 0.000289742 -0.000003610 -0.000220917 22 8 0.000722344 -0.000030881 -0.000194220 23 8 0.000723051 0.000031194 -0.000194646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626294 RMS 0.000847605 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 = 0.000000057 at pt 68 Maximum DWI gradient std dev = 0.003250084 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 6.26412 # 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 -1.153126 0.760821 1.532384 2 6 0 -1.153000 -0.761077 1.532368 3 6 0 -1.791534 -1.409223 0.361603 4 6 0 -2.383944 -0.724494 -0.630648 5 6 0 -2.384173 0.724074 -0.630571 6 6 0 -1.791944 1.408886 0.361730 7 1 0 -1.675008 1.128000 2.459588 8 1 0 -0.090572 -1.129504 1.606442 9 1 0 -1.764837 -2.510924 0.361881 10 1 0 -2.868313 -1.232621 -1.478567 11 1 0 -2.868739 1.232136 -1.478416 12 1 0 -1.765596 2.510595 0.362122 13 1 0 -1.674972 -1.128367 2.459477 14 1 0 -0.090748 1.129428 1.606293 15 6 0 1.485737 -1.137660 -0.318556 16 6 0 0.547960 -0.675801 -1.385235 17 6 0 0.547827 0.675776 -1.385318 18 6 0 1.485518 1.137950 -0.318702 19 8 0 2.036508 0.000238 0.312463 20 1 0 -0.011022 -1.378237 -2.007756 21 1 0 -0.011297 1.378024 -2.007924 22 8 0 1.857751 2.215725 0.114755 23 8 0 1.858168 -2.215308 0.115046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521899 0.000000 3 C 2.547035 1.482737 0.000000 4 C 2.898238 2.489015 1.343266 0.000000 5 C 2.489017 2.898235 2.426229 1.448568 0.000000 6 C 1.482736 2.547034 2.818109 2.426229 1.343266 7 H 1.125560 2.168142 3.294331 3.672041 3.196116 8 H 2.169755 1.126934 2.126297 3.229266 3.701430 9 H 3.528256 2.192339 1.102025 2.135354 3.440022 10 H 3.997688 3.497196 2.139361 1.100806 2.186811 11 H 3.497197 3.997684 3.394528 2.186811 1.100806 12 H 2.192337 3.528256 3.919904 3.440022 2.135354 13 H 2.168146 1.125561 2.119798 3.196033 3.671907 14 H 1.126935 2.169759 3.299496 3.701308 3.229191 15 C 3.740830 3.245099 3.358104 3.904169 4.305764 16 C 3.670161 3.378304 3.010411 3.027842 3.335651 17 C 3.378382 3.670184 3.587696 3.335500 3.027969 18 C 3.245180 3.740928 4.205945 4.305664 3.904236 19 O 3.498638 3.498676 4.079571 4.577673 4.577737 20 H 4.290987 3.770607 2.963957 2.820383 3.456616 21 H 3.770742 4.291026 4.068494 3.456432 2.820512 22 O 3.632051 4.464929 5.149607 5.214641 4.557899 23 O 4.464761 3.631903 3.745782 4.557861 5.214726 6 7 8 9 10 6 C 0.000000 7 H 2.119806 0.000000 8 H 3.299606 2.886974 0.000000 9 H 3.919904 4.201215 2.502083 0.000000 10 H 3.394528 4.744004 4.152561 2.497792 0.000000 11 H 2.139361 4.116275 4.776181 4.314602 2.464757 12 H 1.102025 2.513790 4.195755 5.021520 4.314602 13 H 3.294218 2.256366 1.799443 2.513851 4.116202 14 H 2.126288 1.799443 2.258932 4.195629 4.776035 15 C 4.206052 4.779289 2.488058 3.593756 4.506928 16 C 3.587890 4.793531 3.092523 3.430615 3.462612 17 C 3.010674 4.464169 3.552072 4.307689 3.914165 18 C 3.358296 4.208077 3.366242 4.933790 5.091242 19 O 4.079677 4.433660 2.734076 4.556162 5.365166 20 H 4.068685 5.385836 3.623620 3.158169 2.909529 21 H 2.964273 4.773793 4.399729 4.880041 3.906179 22 O 3.745966 4.377416 4.148692 5.960321 6.063451 23 O 5.149656 5.399807 2.683434 3.643417 5.083788 11 12 13 14 15 11 H 0.000000 12 H 2.497792 0.000000 13 H 4.743844 4.201090 0.000000 14 H 4.152495 2.502139 2.887097 0.000000 15 C 5.091431 4.933990 4.208044 3.366012 0.000000 16 C 3.914427 4.308006 4.464084 3.551906 1.493500 17 C 3.462821 3.431040 4.793560 3.092461 2.303520 18 C 4.507035 3.594081 4.779453 2.488030 2.275610 19 O 5.365284 4.556354 4.433792 2.733914 1.412921 20 H 3.906507 4.880355 4.773608 4.399556 2.269706 21 H 2.909749 3.158702 5.385859 3.623627 3.379902 22 O 5.083832 3.643732 5.400074 2.683537 3.401667 23 O 6.063633 5.960443 4.377314 4.148415 1.219853 16 17 18 19 20 16 C 0.000000 17 C 1.351577 0.000000 18 C 2.303519 1.493499 0.000000 19 O 2.356901 2.356901 1.412922 0.000000 20 H 1.092433 2.217817 3.379902 3.387623 0.000000 21 H 2.217816 1.092433 2.269705 3.387623 2.756261 22 O 3.510903 2.517451 1.219853 2.231462 4.573175 23 O 2.517453 3.510905 3.401668 2.231462 2.949721 21 22 23 21 H 0.000000 22 O 2.949720 0.000000 23 O 4.573176 4.431032 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379134 0.7650855 0.6221794 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4238741105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000263 0.000000 0.000100 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6635701. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9483852. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1677. Iteration 1 A*A^-1 deviation from orthogonality is 6.78D-15 for 1369 305. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 8.58D-12 for 1755 1403. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.968891704057E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8481655. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=3.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=6.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.71D-06 Max=1.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.39D-06 Max=1.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.92D-07 Max=1.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 26 RMS=3.49D-08 Max=2.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.85D-09 Max=3.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001531554 0.000003596 0.000921892 2 6 -0.001531811 -0.000003941 0.000922092 3 6 -0.002007655 -0.000021934 0.001186304 4 6 -0.000789532 -0.000011439 0.000536561 5 6 -0.000789537 0.000011335 0.000536512 6 6 -0.002007381 0.000021426 0.001186147 7 1 -0.000065332 0.000004531 0.000101204 8 1 -0.000127752 0.000010772 0.000004321 9 1 -0.000245025 0.000009835 0.000144840 10 1 -0.000032264 0.000002014 0.000026764 11 1 -0.000032263 -0.000002008 0.000026752 12 1 -0.000244983 -0.000009902 0.000144818 13 1 -0.000065382 -0.000004518 0.000101235 14 1 -0.000127733 -0.000010829 0.000004280 15 6 0.001111454 0.000004907 -0.000661130 16 6 0.002506939 -0.000000427 -0.001869916 17 6 0.002507282 0.000000736 -0.001870283 18 6 0.001111548 -0.000004630 -0.000661264 19 8 0.000430269 0.000000163 0.000014670 20 1 0.000284122 0.000003411 -0.000212095 21 1 0.000284219 -0.000003396 -0.000212164 22 8 0.000680885 -0.000028644 -0.000185608 23 8 0.000681486 0.000028943 -0.000185933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002507282 RMS 0.000795502 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 = 0.000000056 at pt 69 Maximum DWI gradient std dev = 0.003065509 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 6.52607 # 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 -1.161900 0.760816 1.537618 2 6 0 -1.161775 -0.761074 1.537603 3 6 0 -1.802844 -1.409339 0.368360 4 6 0 -2.388802 -0.724515 -0.627505 5 6 0 -2.389032 0.724093 -0.627428 6 6 0 -1.803253 1.408999 0.368486 7 1 0 -1.679939 1.128398 2.466690 8 1 0 -0.098680 -1.128948 1.606824 9 1 0 -1.780983 -2.511127 0.371508 10 1 0 -2.871079 -1.232534 -1.476663 11 1 0 -2.871506 1.232049 -1.476513 12 1 0 -1.781739 2.510793 0.371747 13 1 0 -1.679907 -1.128764 2.466581 14 1 0 -0.098855 1.128868 1.606672 15 6 0 1.492121 -1.137631 -0.322276 16 6 0 0.562441 -0.675725 -1.396105 17 6 0 0.562311 0.675701 -1.396190 18 6 0 1.491902 1.137923 -0.322423 19 8 0 2.038337 0.000239 0.312679 20 1 0 0.008116 -1.378217 -2.022712 21 1 0 0.007847 1.378005 -2.022885 22 8 0 1.860700 2.215656 0.113984 23 8 0 1.861120 -2.215238 0.114274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521889 0.000000 3 C 2.547066 1.482682 0.000000 4 C 2.898147 2.488900 1.343160 0.000000 5 C 2.488901 2.898144 2.426261 1.448608 0.000000 6 C 1.482682 2.547065 2.818338 2.426262 1.343159 7 H 1.125458 2.168363 3.295179 3.675570 3.199975 8 H 2.169431 1.127073 2.125227 3.224973 3.697480 9 H 3.528270 2.192232 1.102009 2.135288 3.440094 10 H 3.997578 3.497113 2.139275 1.100793 2.186770 11 H 3.497113 3.997576 3.394485 2.186769 1.100793 12 H 2.192231 3.528270 3.920191 3.440094 2.135288 13 H 2.168367 1.125459 2.120463 3.199893 3.675436 14 H 1.127074 2.169436 3.298408 3.697355 3.224897 15 C 3.755946 3.262531 3.377514 3.914766 4.315377 16 C 3.693742 3.403945 3.040740 3.050076 3.355823 17 C 3.404024 3.693769 3.613168 3.355674 3.050206 18 C 3.262611 3.756046 4.221502 4.315277 3.914835 19 O 3.510053 3.510093 4.092027 4.583533 4.583597 20 H 4.315130 3.798072 2.999628 2.849412 3.480350 21 H 3.798212 4.315176 4.094624 3.480173 2.849548 22 O 3.644092 4.474703 5.160121 5.220410 4.564501 23 O 4.474534 3.643947 3.760142 4.564464 5.220496 6 7 8 9 10 6 C 0.000000 7 H 2.120472 0.000000 8 H 3.298519 2.887102 0.000000 9 H 3.920191 4.200731 2.503311 0.000000 10 H 3.394485 4.747931 4.147870 2.497768 0.000000 11 H 2.139275 4.120610 4.771775 4.314602 2.464584 12 H 1.102009 2.512004 4.195929 5.021921 4.314602 13 H 3.295065 2.257162 1.799850 2.512065 4.120538 14 H 2.125218 1.799849 2.257816 4.195802 4.771626 15 C 4.221607 4.793243 2.500430 3.616771 4.514325 16 C 3.613359 4.817085 3.108066 3.461906 3.479309 17 C 3.041003 4.489372 3.565355 4.332627 3.928868 18 C 3.377705 4.223721 3.375003 4.950644 5.097739 19 O 4.092131 4.442756 2.741663 4.571392 5.368784 20 H 4.094809 5.411781 3.639653 3.196349 2.934137 21 H 2.999950 4.802833 4.412590 4.904934 3.924474 22 O 3.760322 4.387879 4.153807 5.972491 6.067117 23 O 5.160169 5.408591 2.692313 3.663145 5.088271 11 12 13 14 15 11 H 0.000000 12 H 2.497768 0.000000 13 H 4.747772 4.200604 0.000000 14 H 4.147803 2.503369 2.887226 0.000000 15 C 5.097929 4.950841 4.223690 3.374768 0.000000 16 C 3.929129 4.332941 4.489288 3.565184 1.493576 17 C 3.479521 3.462331 4.817118 3.108003 2.303478 18 C 4.514434 3.617095 4.793410 2.500399 2.275554 19 O 5.368903 4.571581 4.442891 2.741498 1.412893 20 H 3.924798 4.905244 4.802645 4.412408 2.269722 21 H 2.934365 3.196887 5.411812 3.639662 3.379877 22 O 5.088313 3.663456 5.408859 2.692411 3.401574 23 O 6.067301 5.972611 4.387783 4.153528 1.219825 16 17 18 19 20 16 C 0.000000 17 C 1.351426 0.000000 18 C 2.303477 1.493575 0.000000 19 O 2.356934 2.356934 1.412894 0.000000 20 H 1.092432 2.217710 3.379876 3.387623 0.000000 21 H 2.217710 1.092432 2.269721 3.387623 2.756222 22 O 3.510830 2.517519 1.219824 2.231391 4.573123 23 O 2.517521 3.510831 3.401574 2.231391 2.949736 21 22 23 21 H 0.000000 22 O 2.949734 0.000000 23 O 4.573124 4.430893 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1353429 0.7594497 0.6192164 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8506197895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000254 0.000000 0.000090 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6643031. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9505200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 1742 20. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 4.95D-14 for 1638 1620. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.974004122501E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8496709. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.91D-05 Max=6.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.71D-06 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.38D-06 Max=1.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.89D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=3.45D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.77D-09 Max=3.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001425864 0.000002790 0.000850126 2 6 -0.001426111 -0.000003117 0.000850308 3 6 -0.001827831 -0.000014894 0.001074479 4 6 -0.000839077 -0.000007616 0.000550466 5 6 -0.000839062 0.000007497 0.000550414 6 6 -0.001827607 0.000014435 0.001074360 7 1 -0.000066683 0.000003927 0.000091355 8 1 -0.000119399 0.000009048 0.000010159 9 1 -0.000216244 0.000008095 0.000126907 10 1 -0.000042754 0.000001525 0.000031305 11 1 -0.000042762 -0.000001528 0.000031303 12 1 -0.000216208 -0.000008154 0.000126889 13 1 -0.000066734 -0.000003916 0.000091381 14 1 -0.000119380 -0.000009103 0.000010117 15 6 0.001040318 0.000005840 -0.000611994 16 6 0.002401559 -0.000002950 -0.001769716 17 6 0.002401824 0.000003252 -0.001769999 18 6 0.001040382 -0.000005583 -0.000612098 19 8 0.000361643 0.000000154 0.000044791 20 1 0.000278033 0.000004816 -0.000201543 21 1 0.000278100 -0.000004805 -0.000201583 22 8 0.000636678 -0.000026903 -0.000173595 23 8 0.000637179 0.000027189 -0.000173832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002401824 RMS 0.000748525 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.002931578 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 6.78802 # 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 -1.170552 0.760811 1.542733 2 6 0 -1.170428 -0.761071 1.542719 3 6 0 -1.813792 -1.409420 0.374849 4 6 0 -2.394240 -0.724528 -0.624069 5 6 0 -2.394469 0.724106 -0.623993 6 6 0 -1.814200 1.409077 0.374974 7 1 0 -1.685161 1.128752 2.473458 8 1 0 -0.106757 -1.128451 1.607589 9 1 0 -1.796115 -2.511257 0.380457 10 1 0 -2.874753 -1.232456 -1.474266 11 1 0 -2.875179 1.231970 -1.474116 12 1 0 -1.796869 2.510919 0.380695 13 1 0 -1.685133 -1.129118 2.473350 14 1 0 -0.106930 1.128368 1.607434 15 6 0 1.498478 -1.137601 -0.325930 16 6 0 0.577179 -0.675656 -1.407037 17 6 0 0.577049 0.675634 -1.407123 18 6 0 1.498260 1.137894 -0.326077 19 8 0 2.039961 0.000240 0.313059 20 1 0 0.027915 -1.378231 -2.037987 21 1 0 0.027649 1.378022 -2.038163 22 8 0 1.863620 2.215591 0.113228 23 8 0 1.864042 -2.215171 0.113518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521881 0.000000 3 C 2.547079 1.482631 0.000000 4 C 2.898047 2.488779 1.343068 0.000000 5 C 2.488779 2.898045 2.426273 1.448634 0.000000 6 C 1.482630 2.547078 2.818496 2.426273 1.343068 7 H 1.125368 2.168561 3.295910 3.678602 3.203288 8 H 2.169141 1.127196 2.124278 3.221184 3.693988 9 H 3.528264 2.192143 1.101994 2.135235 3.440134 10 H 3.997461 3.497016 2.139201 1.100781 2.186726 11 H 3.497017 3.997459 3.394429 2.186725 1.100780 12 H 2.192142 3.528263 3.920380 3.440134 2.135234 13 H 2.168564 1.125369 2.121045 3.203206 3.678468 14 H 1.127198 2.169146 3.297424 3.693862 3.221106 15 C 3.770887 3.279738 3.396485 3.925910 4.325487 16 C 3.717411 3.429648 3.070874 3.073233 3.376860 17 C 3.429726 3.717441 3.638543 3.376713 3.073364 18 C 3.279817 3.770989 4.236719 4.325387 3.925979 19 O 3.521074 3.521116 4.103946 4.589732 4.589796 20 H 4.339744 3.826012 3.035561 2.879813 3.505302 21 H 3.826154 4.339795 4.121088 3.505129 2.879956 22 O 3.655963 4.484351 5.170349 5.226593 4.571580 23 O 4.484182 3.655822 3.774122 4.571545 5.226681 6 7 8 9 10 6 C 0.000000 7 H 2.121053 0.000000 8 H 3.297536 2.887223 0.000000 9 H 3.920379 4.200313 2.504383 0.000000 10 H 3.394430 4.751311 4.143723 2.497757 0.000000 11 H 2.139200 4.124335 4.767877 4.314576 2.464426 12 H 1.101994 2.510482 4.196041 5.022176 4.314576 13 H 3.295796 2.257869 1.800226 2.510543 4.124263 14 H 2.124270 1.800225 2.256819 4.195913 4.767725 15 C 4.236823 4.807129 2.513038 3.638717 4.522480 16 C 3.638731 4.840693 3.124222 3.492433 3.497196 17 C 3.071138 4.514624 3.579219 4.357021 3.944649 18 C 3.396675 4.239299 3.384002 4.966729 5.104913 19 O 4.104049 4.451674 2.749210 4.585591 5.372940 20 H 4.121268 5.438081 3.656604 3.234147 2.960491 21 H 3.035887 4.832244 4.426283 4.929740 3.944174 22 O 3.774299 4.398381 4.159101 5.983992 6.071354 23 O 5.170396 5.417378 2.701344 3.681803 5.093424 11 12 13 14 15 11 H 0.000000 12 H 2.497757 0.000000 13 H 4.751151 4.200185 0.000000 14 H 4.143656 2.504442 2.887347 0.000000 15 C 5.105103 4.966924 4.239271 3.383762 0.000000 16 C 3.944910 4.357333 4.514542 3.579042 1.493646 17 C 3.497411 3.492858 4.840731 3.124156 2.303439 18 C 4.522589 3.639038 4.807299 2.513005 2.275495 19 O 5.373059 4.585777 4.451813 2.749041 1.412866 20 H 3.944496 4.930045 4.832055 4.426094 2.269714 21 H 2.960726 3.234688 5.438118 3.656613 3.379858 22 O 5.093465 3.682110 5.417647 2.701439 3.401483 23 O 6.071539 5.984111 4.398292 4.158819 1.219799 16 17 18 19 20 16 C 0.000000 17 C 1.351290 0.000000 18 C 2.303438 1.493644 0.000000 19 O 2.356968 2.356967 1.412867 0.000000 20 H 1.092429 2.217633 3.379857 3.387614 0.000000 21 H 2.217633 1.092429 2.269712 3.387614 2.756252 22 O 3.510761 2.517578 1.219798 2.231325 4.573084 23 O 2.517580 3.510763 3.401483 2.231325 2.949713 21 22 23 21 H 0.000000 22 O 2.949711 0.000000 23 O 4.573085 4.430762 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1328520 0.7538509 0.6162345 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2806205565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000244 0.000000 0.000081 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6665321. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9569388. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 8.37D-15 for 1231 27. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 7.02D-14 for 1674 1626. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.978820095741E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8542114. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.89D-05 Max=6.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.72D-06 Max=1.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.38D-06 Max=1.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-07 Max=1.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=3.40D-08 Max=2.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.70D-09 Max=3.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001321752 0.000002136 0.000780469 2 6 -0.001321987 -0.000002445 0.000780635 3 6 -0.001667865 -0.000009946 0.000975490 4 6 -0.000882099 -0.000004790 0.000559794 5 6 -0.000882097 0.000004650 0.000559759 6 6 -0.001667680 0.000009535 0.000975397 7 1 -0.000066332 0.000003339 0.000082439 8 1 -0.000111059 0.000007546 0.000014110 9 1 -0.000190794 0.000006402 0.000111217 10 1 -0.000052660 0.000001199 0.000035491 11 1 -0.000052667 -0.000001205 0.000035491 12 1 -0.000190764 -0.000006453 0.000111204 13 1 -0.000066384 -0.000003331 0.000082461 14 1 -0.000111041 -0.000007599 0.000014068 15 6 0.000975823 0.000006467 -0.000567704 16 6 0.002306696 -0.000005050 -0.001678174 17 6 0.002306873 0.000005337 -0.001678370 18 6 0.000975851 -0.000006219 -0.000567778 19 8 0.000293713 0.000000139 0.000074909 20 1 0.000271546 0.000006435 -0.000191362 21 1 0.000271606 -0.000006419 -0.000191395 22 8 0.000591329 -0.000025340 -0.000158993 23 8 0.000591744 0.000025610 -0.000159159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306873 RMS 0.000706133 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 = 0.000000042 at pt 69 Maximum DWI gradient std dev = 0.002990452 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 7.04997 # 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 -1.179027 0.760806 1.547696 2 6 0 -1.178905 -0.761068 1.547683 3 6 0 -1.824390 -1.409473 0.381076 4 6 0 -2.400247 -0.724536 -0.620360 5 6 0 -2.400477 0.724113 -0.620283 6 6 0 -1.824797 1.409127 0.381201 7 1 0 -1.690561 1.129061 2.479897 8 1 0 -0.114739 -1.128013 1.608640 9 1 0 -1.810281 -2.511333 0.388766 10 1 0 -2.879351 -1.232385 -1.471382 11 1 0 -2.879779 1.231898 -1.471232 12 1 0 -1.811034 2.510991 0.389003 13 1 0 -1.690537 -1.129426 2.479791 14 1 0 -0.114910 1.127925 1.608482 15 6 0 1.504803 -1.137571 -0.329516 16 6 0 0.592172 -0.675594 -1.418023 17 6 0 0.592044 0.675574 -1.418111 18 6 0 1.504585 1.137866 -0.329664 19 8 0 2.041355 0.000240 0.313615 20 1 0 0.048308 -1.378262 -2.053519 21 1 0 0.048047 1.378055 -2.053699 22 8 0 1.866485 2.215531 0.112507 23 8 0 1.866909 -2.215110 0.112796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521874 0.000000 3 C 2.547078 1.482583 0.000000 4 C 2.897945 2.488658 1.342990 0.000000 5 C 2.488659 2.897943 2.426269 1.448648 0.000000 6 C 1.482582 2.547077 2.818599 2.426269 1.342990 7 H 1.125290 2.168733 3.296530 3.681177 3.206101 8 H 2.168884 1.127304 2.123450 3.217885 3.690944 9 H 3.528243 2.192066 1.101978 2.135191 3.440148 10 H 3.997342 3.496914 2.139136 1.100768 2.186680 11 H 3.496914 3.997340 3.394367 2.186680 1.100768 12 H 2.192065 3.528242 3.920495 3.440149 2.135191 13 H 2.168737 1.125291 2.121543 3.206019 3.681043 14 H 1.127305 2.168888 3.296549 3.690815 3.217806 15 C 3.785592 3.296653 3.415025 3.937589 4.336084 16 C 3.741107 3.455348 3.100823 3.097295 3.398752 17 C 3.455426 3.741140 3.663829 3.398606 3.097429 18 C 3.296730 3.785696 4.251606 4.335984 3.937659 19 O 3.531611 3.531655 4.115316 4.596242 4.596306 20 H 4.364712 3.854301 3.071681 2.911482 3.531386 21 H 3.854446 4.364768 4.147825 3.531217 2.911629 22 O 3.667579 4.493803 5.180283 5.233172 4.579113 23 O 4.493634 3.667441 3.787705 4.579078 5.233261 6 7 8 9 10 6 C 0.000000 7 H 2.121552 0.000000 8 H 3.296662 2.887332 0.000000 9 H 3.920494 4.199956 2.505301 0.000000 10 H 3.394367 4.754183 4.140110 2.497753 0.000000 11 H 2.139136 4.127497 4.764476 4.314533 2.464283 12 H 1.101978 2.509199 4.196103 5.022325 4.314533 13 H 3.296415 2.258487 1.800568 2.509261 4.127426 14 H 2.123442 1.800567 2.255938 4.195974 4.764321 15 C 4.251708 4.820869 2.525759 3.659636 4.531408 16 C 3.664015 4.864302 3.140875 3.522245 3.516296 17 C 3.101087 4.539868 3.593562 4.380907 3.961531 18 C 3.415215 4.254723 3.393145 4.982081 5.112779 19 O 4.115417 4.460293 2.756589 4.598777 5.377632 20 H 4.148002 5.464631 3.674319 3.271538 2.988537 21 H 3.072010 4.861918 4.440675 4.954428 3.965242 22 O 3.787881 4.408801 4.164486 5.994846 6.076166 23 O 5.180331 5.426071 2.710399 3.699410 5.099250 11 12 13 14 15 11 H 0.000000 12 H 2.497753 0.000000 13 H 4.754022 4.199827 0.000000 14 H 4.140041 2.505361 2.887458 0.000000 15 C 5.112970 4.982274 4.254699 3.392901 0.000000 16 C 3.961793 4.381218 4.539788 3.593380 1.493709 17 C 3.516514 3.522670 4.864343 3.140807 2.303402 18 C 4.531519 3.659957 4.821042 2.525722 2.275437 19 O 5.377752 4.598962 4.460435 2.756416 1.412841 20 H 3.965563 4.954731 4.861728 4.440480 2.269691 21 H 2.988777 3.272082 5.464674 3.674328 3.379840 22 O 5.099292 3.699715 5.426341 2.710489 3.401396 23 O 6.076352 5.994964 4.408718 4.164201 1.219775 16 17 18 19 20 16 C 0.000000 17 C 1.351168 0.000000 18 C 2.303401 1.493707 0.000000 19 O 2.357001 2.357001 1.412841 0.000000 20 H 1.092422 2.217573 3.379839 3.387599 0.000000 21 H 2.217573 1.092422 2.269690 3.387599 2.756316 22 O 3.510698 2.517630 1.219775 2.231264 4.573050 23 O 2.517632 3.510699 3.401396 2.231264 2.949668 21 22 23 21 H 0.000000 22 O 2.949666 0.000000 23 O 4.573051 4.430642 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1304413 0.7483022 0.6132416 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7152229312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000233 0.000000 0.000072 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6691425. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9644547. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1376. Iteration 1 A*A^-1 deviation from orthogonality is 4.75D-15 for 1631 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1355. Iteration 1 A^-1*A deviation from orthogonality is 6.36D-14 for 1651 1633. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.983369432209E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8595278. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=3.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.88D-05 Max=6.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.72D-06 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.37D-06 Max=1.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.84D-07 Max=1.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=3.36D-08 Max=2.54D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.63D-09 Max=3.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001221021 0.000001647 0.000713699 2 6 -0.001221248 -0.000001939 0.000713850 3 6 -0.001526411 -0.000006104 0.000887782 4 6 -0.000917343 -0.000002263 0.000565963 5 6 -0.000917352 0.000002108 0.000565949 6 6 -0.001526267 0.000005717 0.000887719 7 1 -0.000064524 0.000002775 0.000074452 8 1 -0.000102925 0.000006270 0.000016319 9 1 -0.000168792 0.000004912 0.000097744 10 1 -0.000061659 0.000000972 0.000039225 11 1 -0.000061673 -0.000000981 0.000039230 12 1 -0.000168768 -0.000004957 0.000097734 13 1 -0.000064575 -0.000002768 0.000074470 14 1 -0.000102907 -0.000006320 0.000016276 15 6 0.000916998 0.000006939 -0.000527659 16 6 0.002220701 -0.000006827 -0.001594020 17 6 0.002220828 0.000007106 -0.001594170 18 6 0.000917023 -0.000006691 -0.000527721 19 8 0.000228554 0.000000128 0.000103057 20 1 0.000264322 0.000007014 -0.000182226 21 1 0.000264368 -0.000006995 -0.000182250 22 8 0.000546164 -0.000023953 -0.000142653 23 8 0.000546508 0.000024210 -0.000142769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220828 RMS 0.000667914 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003046986 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 7.31192 # 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 -1.187278 0.760801 1.552481 2 6 0 -1.187157 -0.761065 1.552468 3 6 0 -1.834652 -1.409504 0.387052 4 6 0 -2.406803 -0.724539 -0.616395 5 6 0 -2.407033 0.724114 -0.616319 6 6 0 -1.835058 1.409155 0.387177 7 1 0 -1.696027 1.129327 2.486019 8 1 0 -0.122567 -1.127629 1.609881 9 1 0 -1.823548 -2.511370 0.396484 10 1 0 -2.884879 -1.232320 -1.468018 11 1 0 -2.885308 1.231833 -1.467868 12 1 0 -1.824299 2.511024 0.396721 13 1 0 -1.696007 -1.129691 2.485913 14 1 0 -0.122736 1.127538 1.609719 15 6 0 1.511088 -1.137542 -0.333032 16 6 0 0.607414 -0.675539 -1.429054 17 6 0 0.607286 0.675520 -1.429143 18 6 0 1.510870 1.137838 -0.333181 19 8 0 2.042498 0.000241 0.314352 20 1 0 0.069241 -1.378305 -2.069258 21 1 0 0.068982 1.378100 -2.069441 22 8 0 1.869273 2.215476 0.111836 23 8 0 1.869699 -2.215054 0.112124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521866 0.000000 3 C 2.547065 1.482537 0.000000 4 C 2.897844 2.488541 1.342922 0.000000 5 C 2.488542 2.897842 2.426252 1.448653 0.000000 6 C 1.482537 2.547064 2.818659 2.426252 1.342922 7 H 1.125224 2.168881 3.297049 3.683340 3.208462 8 H 2.168657 1.127395 2.122734 3.215046 3.688320 9 H 3.528211 2.191999 1.101963 2.135152 3.440143 10 H 3.997224 3.496810 2.139079 1.100755 2.186633 11 H 3.496810 3.997222 3.394299 2.186633 1.100754 12 H 2.191999 3.528210 3.920553 3.440143 2.135152 13 H 2.168885 1.125225 2.121965 3.208379 3.683204 14 H 1.127396 2.168661 3.295777 3.688189 3.214966 15 C 3.800006 3.313212 3.433142 3.949777 4.347147 16 C 3.764776 3.480988 3.130596 3.122230 3.421470 17 C 3.481065 3.764812 3.689031 3.421324 3.122365 18 C 3.313288 3.800112 4.266169 4.347047 3.949847 19 O 3.541591 3.541637 4.126131 4.603029 4.603093 20 H 4.389944 3.882837 3.107932 2.944319 3.558529 21 H 3.882984 4.390005 4.174795 3.558363 2.944471 22 O 3.678864 4.502997 5.189921 5.240118 4.587064 23 O 4.502826 3.678729 3.800883 4.587030 5.240207 6 7 8 9 10 6 C 0.000000 7 H 2.121973 0.000000 8 H 3.295892 2.887428 0.000000 9 H 3.920553 4.199653 2.506074 0.000000 10 H 3.394299 4.756590 4.137003 2.497751 0.000000 11 H 2.139079 4.130147 4.761548 4.314476 2.464153 12 H 1.101963 2.508128 4.196123 5.022394 4.314477 13 H 3.296933 2.259017 1.800875 2.508190 4.130075 14 H 2.122725 1.800874 2.255167 4.195992 4.761390 15 C 4.266270 4.834390 2.538472 3.679592 4.541113 16 C 3.689216 4.887860 3.157908 3.551399 3.536613 17 C 3.130860 4.565050 3.608282 4.404332 3.979521 18 C 3.433331 4.269912 3.402344 4.996746 5.121339 19 O 4.126231 4.468505 2.763691 4.610992 5.382852 20 H 4.174969 5.491351 3.692654 3.308530 3.018216 21 H 3.108264 4.891764 4.455646 4.978999 3.987644 22 O 3.801057 4.419030 4.169882 6.005083 6.081546 23 O 5.189968 5.434579 2.719355 3.716010 5.105744 11 12 13 14 15 11 H 0.000000 12 H 2.497751 0.000000 13 H 4.756429 4.199523 0.000000 14 H 4.136934 2.506135 2.887556 0.000000 15 C 5.121531 4.996937 4.269891 3.402095 0.000000 16 C 3.979783 4.404641 4.564972 3.608095 1.493767 17 C 3.536834 3.551824 4.887905 3.157837 2.303370 18 C 4.541225 3.679911 4.834567 2.538431 2.275379 19 O 5.382973 4.611175 4.468651 2.763514 1.412817 20 H 3.987963 4.979300 4.891574 4.455444 2.269663 21 H 3.018462 3.309076 5.491398 3.692662 3.379828 22 O 5.105786 3.716312 5.434851 2.719441 3.401313 23 O 6.081734 6.005200 4.418953 4.169593 1.219753 16 17 18 19 20 16 C 0.000000 17 C 1.351059 0.000000 18 C 2.303369 1.493765 0.000000 19 O 2.357034 2.357034 1.412818 0.000000 20 H 1.092415 2.217530 3.379827 3.387585 0.000000 21 H 2.217530 1.092415 2.269662 3.387585 2.756405 22 O 3.510641 2.517676 1.219753 2.231207 4.573024 23 O 2.517677 3.510642 3.401314 2.231207 2.949614 21 22 23 21 H 0.000000 22 O 2.949613 0.000000 23 O 4.573025 4.430530 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1281115 0.7428154 0.6102454 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1556815185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000221 0.000000 0.000063 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6690973. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9644547. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 5.38D-15 for 1757 122. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 7.19D-14 for 1411 1361. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.987679387780E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8595041. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=3.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.88D-05 Max=6.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.73D-06 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.36D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.82D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=3.32D-08 Max=2.47D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.57D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001124281 0.000001283 0.000650681 2 6 -0.001124501 -0.000001562 0.000650823 3 6 -0.001401759 -0.000003975 0.000810574 4 6 -0.000945541 -0.000000627 0.000569324 5 6 -0.000945576 0.000000446 0.000569338 6 6 -0.001401632 0.000003636 0.000810527 7 1 -0.000061554 0.000002256 0.000067344 8 1 -0.000095111 0.000005201 0.000017114 9 1 -0.000149935 0.000003675 0.000086320 10 1 -0.000069900 0.000000797 0.000042640 11 1 -0.000069910 -0.000000808 0.000042642 12 1 -0.000149918 -0.000003715 0.000086316 13 1 -0.000061607 -0.000002250 0.000067359 14 1 -0.000095093 -0.000005250 0.000017071 15 6 0.000863473 0.000007180 -0.000491887 16 6 0.002141128 -0.000007713 -0.001516423 17 6 0.002141214 0.000007982 -0.001516534 18 6 0.000863484 -0.000006951 -0.000491936 19 8 0.000167080 0.000000122 0.000127528 20 1 0.000257995 0.000008128 -0.000173677 21 1 0.000258028 -0.000008105 -0.000173698 22 8 0.000501820 -0.000023029 -0.000125685 23 8 0.000502098 0.000023281 -0.000125760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141214 RMS 0.000633400 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 = 0.000000035 at pt 69 Maximum DWI gradient std dev = 0.003279667 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 7.57388 # 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 -1.195263 0.760796 1.557065 2 6 0 -1.195144 -0.761062 1.557054 3 6 0 -1.844596 -1.409520 0.392794 4 6 0 -2.413882 -0.724538 -0.612191 5 6 0 -2.414112 0.724112 -0.612115 6 6 0 -1.845002 1.409170 0.392918 7 1 0 -1.701451 1.129551 2.491838 8 1 0 -0.130189 -1.127296 1.611217 9 1 0 -1.835991 -2.511381 0.403667 10 1 0 -2.891330 -1.232260 -1.464184 11 1 0 -2.891760 1.231772 -1.464033 12 1 0 -1.836741 2.511032 0.403903 13 1 0 -1.701436 -1.129915 2.491733 14 1 0 -0.130356 1.127201 1.611052 15 6 0 1.517325 -1.137513 -0.336481 16 6 0 0.622888 -0.675489 -1.440118 17 6 0 0.622761 0.675473 -1.440208 18 6 0 1.517107 1.137811 -0.336629 19 8 0 2.043380 0.000242 0.315263 20 1 0 0.090677 -1.378348 -2.085175 21 1 0 0.090420 1.378146 -2.085360 22 8 0 1.871966 2.215424 0.111226 23 8 0 1.872394 -2.215000 0.111513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521858 0.000000 3 C 2.547045 1.482494 0.000000 4 C 2.897745 2.488429 1.342863 0.000000 5 C 2.488429 2.897744 2.426227 1.448651 0.000000 6 C 1.482494 2.547044 2.818690 2.426227 1.342863 7 H 1.125170 2.169006 3.297478 3.685132 3.210418 8 H 2.168457 1.127471 2.122122 3.212634 3.686085 9 H 3.528173 2.191941 1.101948 2.135119 3.440124 10 H 3.997108 3.496707 2.139028 1.100741 2.186585 11 H 3.496706 3.997107 3.394228 2.186585 1.100741 12 H 2.191940 3.528172 3.920576 3.440124 2.135118 13 H 2.169010 1.125170 2.122315 3.210335 3.684996 14 H 1.127472 2.168462 3.295107 3.685951 3.212552 15 C 3.814083 3.329366 3.450847 3.962443 4.358649 16 C 3.788364 3.506509 3.160197 3.147991 3.444974 17 C 3.506585 3.788402 3.714155 3.444829 3.148127 18 C 3.329440 3.814192 4.280421 4.358549 3.962514 19 O 3.550961 3.551009 4.136400 4.610061 4.610125 20 H 4.415371 3.911548 3.144294 2.978249 3.586672 21 H 3.911696 4.415435 4.201978 3.586508 2.978404 22 O 3.689755 4.511879 5.199264 5.247400 4.595400 23 O 4.511707 3.689622 3.813651 4.595366 5.247490 6 7 8 9 10 6 C 0.000000 7 H 2.122324 0.000000 8 H 3.295223 2.887511 0.000000 9 H 3.920576 4.199398 2.506717 0.000000 10 H 3.394228 4.758579 4.134370 2.497750 0.000000 11 H 2.139028 4.132335 4.759059 4.314411 2.464033 12 H 1.101948 2.507242 4.196112 5.022412 4.314411 13 H 3.297360 2.259466 1.801148 2.507304 4.132264 14 H 2.122114 1.801147 2.254497 4.195980 4.758898 15 C 4.280521 4.847627 2.551065 3.698656 4.551586 16 C 3.714338 4.911314 3.175201 3.579962 3.558132 17 C 3.160461 4.590112 3.623272 4.427344 3.998607 18 C 3.451036 4.284788 3.411510 5.010779 5.130588 19 O 4.136499 4.476224 2.770423 4.622292 5.388586 20 H 4.202149 5.518182 3.711486 3.345168 3.049482 21 H 3.144627 4.921721 4.471084 5.003472 4.011348 22 O 3.813823 4.428967 4.175210 6.014745 6.087482 23 O 5.199310 5.442824 2.728103 3.731664 5.112892 11 12 13 14 15 11 H 0.000000 12 H 2.497750 0.000000 13 H 4.758416 4.199265 0.000000 14 H 4.134299 2.506779 2.887640 0.000000 15 C 5.130781 5.010969 4.284772 3.411256 0.000000 16 C 3.998871 4.427652 4.590037 3.623080 1.493820 17 C 3.558355 3.580387 4.911362 3.175126 2.303340 18 C 4.551700 3.698975 4.847807 2.551021 2.275325 19 O 5.388707 4.622473 4.476374 2.770241 1.412795 20 H 4.011667 5.003771 4.921532 4.470875 2.269639 21 H 3.049732 3.345715 5.518233 3.711492 3.379819 22 O 5.112934 3.731964 5.443098 2.728187 3.401235 23 O 6.087671 6.014860 4.428895 4.174917 1.219734 16 17 18 19 20 16 C 0.000000 17 C 1.350962 0.000000 18 C 2.303339 1.493819 0.000000 19 O 2.357068 2.357068 1.412796 0.000000 20 H 1.092409 2.217494 3.379818 3.387575 0.000000 21 H 2.217493 1.092409 2.269637 3.387575 2.756494 22 O 3.510590 2.517719 1.219733 2.231154 4.573004 23 O 2.517721 3.510592 3.401236 2.231154 2.949566 21 22 23 21 H 0.000000 22 O 2.949565 0.000000 23 O 4.573006 4.430424 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1258629 0.7374003 0.6072528 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.6030598208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000208 0.000000 0.000054 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6720705. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9730803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1700. Iteration 1 A*A^-1 deviation from orthogonality is 6.42D-15 for 1299 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1067. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-10 for 1786 1757. Iteration 2 A*A^-1 deviation from unit magnitude is 4.88D-15 for 14. Iteration 2 A*A^-1 deviation from orthogonality is 6.04D-15 for 1727 1330. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 27. Iteration 2 A^-1*A deviation from orthogonality is 6.56D-16 for 1649 1306. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.991773306841E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8655937. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=3.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.87D-05 Max=6.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.73D-06 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.35D-06 Max=1.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.79D-07 Max=1.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=3.28D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001032178 0.000001045 0.000591508 2 6 -0.001032396 -0.000001304 0.000591643 3 6 -0.001292666 -0.000002576 0.000743488 4 6 -0.000966240 0.000000861 0.000569943 5 6 -0.000966264 -0.000001051 0.000569959 6 6 -0.001292567 0.000002259 0.000743466 7 1 -0.000057720 0.000001795 0.000061024 8 1 -0.000087530 0.000004294 0.000016785 9 1 -0.000133885 0.000002627 0.000076675 10 1 -0.000076034 0.000000556 0.000044837 11 1 -0.000076045 -0.000000568 0.000044842 12 1 -0.000133872 -0.000002663 0.000076674 13 1 -0.000057772 -0.000001789 0.000061038 14 1 -0.000087512 -0.000004341 0.000016743 15 6 0.000813805 0.000007314 -0.000459662 16 6 0.002067779 -0.000008593 -0.001444556 17 6 0.002067837 0.000008856 -0.001444640 18 6 0.000813792 -0.000007100 -0.000459699 19 8 0.000110215 0.000000114 0.000147341 20 1 0.000250704 0.000008924 -0.000164566 21 1 0.000250724 -0.000008898 -0.000164578 22 8 0.000458799 -0.000022596 -0.000109112 23 8 0.000459024 0.000022835 -0.000109151 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067837 RMS 0.000602186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 69 Maximum DWI gradient std dev = 0.003512226 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 7.83583 # 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 -1.202959 0.760792 1.561443 2 6 0 -1.202841 -0.761059 1.561433 3 6 0 -1.854258 -1.409527 0.398327 4 6 0 -2.421436 -0.724535 -0.607772 5 6 0 -2.421666 0.724107 -0.607696 6 6 0 -1.854663 1.409174 0.398451 7 1 0 -1.706742 1.129739 2.497384 8 1 0 -0.137571 -1.127008 1.612562 9 1 0 -1.847714 -2.511375 0.410387 10 1 0 -2.898607 -1.232206 -1.459935 11 1 0 -2.899037 1.231716 -1.459783 12 1 0 -1.848463 2.511023 0.410624 13 1 0 -1.706731 -1.130102 2.497280 14 1 0 -0.137737 1.126909 1.612392 15 6 0 1.523511 -1.137487 -0.339867 16 6 0 0.638580 -0.675445 -1.451201 17 6 0 0.638453 0.675431 -1.451291 18 6 0 1.523293 1.137786 -0.340016 19 8 0 2.044000 0.000242 0.316331 20 1 0 0.112521 -1.378389 -2.101185 21 1 0 0.112266 1.378189 -2.101371 22 8 0 1.874552 2.215375 0.110679 23 8 0 1.874980 -2.214949 0.110967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521851 0.000000 3 C 2.547020 1.482454 0.000000 4 C 2.897650 2.488324 1.342811 0.000000 5 C 2.488324 2.897650 2.426196 1.448642 0.000000 6 C 1.482453 2.547020 2.818701 2.426197 1.342811 7 H 1.125124 2.169110 3.297828 3.686612 3.212036 8 H 2.168283 1.127534 2.121602 3.210593 3.684191 9 H 3.528132 2.191888 1.101933 2.135089 3.440096 10 H 3.996997 3.496607 2.138982 1.100728 2.186537 11 H 3.496607 3.996996 3.394157 2.186537 1.100728 12 H 2.191887 3.528131 3.920573 3.440096 2.135089 13 H 2.169114 1.125125 2.122603 3.211952 3.686475 14 H 1.127535 2.168287 3.294527 3.684055 3.210510 15 C 3.827803 3.345091 3.468179 3.975539 4.370548 16 C 3.811832 3.531872 3.189651 3.174505 3.469201 17 C 3.531947 3.811872 3.739217 3.469056 3.174642 18 C 3.345163 3.827914 4.294392 4.370448 3.975611 19 O 3.559702 3.559753 4.146154 4.617293 4.617357 20 H 4.440881 3.940310 3.180684 3.013096 3.615675 21 H 3.940457 4.440948 4.229311 3.615513 3.013254 22 O 3.700216 4.520420 5.208328 5.254974 4.604067 23 O 4.520246 3.700086 3.826030 4.604033 5.255064 6 7 8 9 10 6 C 0.000000 7 H 2.122612 0.000000 8 H 3.294645 2.887579 0.000000 9 H 3.920573 4.199183 2.507246 0.000000 10 H 3.394157 4.760220 4.132145 2.497750 0.000000 11 H 2.138982 4.134143 4.756951 4.314342 2.463922 12 H 1.101933 2.506511 4.196078 5.022398 4.314342 13 H 3.297709 2.259841 1.801388 2.506574 4.134071 14 H 2.121594 1.801387 2.253917 4.195945 4.756787 15 C 4.294491 4.860539 2.563451 3.716936 4.562746 16 C 3.739399 4.934627 3.192641 3.608020 3.580747 17 C 3.189914 4.615015 3.638432 4.450011 4.018699 18 C 3.468367 4.299305 3.420573 5.024258 5.140455 19 O 4.146252 4.483394 2.776718 4.632765 5.394758 20 H 4.229480 5.545021 3.730637 3.381446 3.082120 21 H 3.181019 4.951673 4.486840 5.027838 4.036206 22 O 3.826201 4.438539 4.180409 6.023890 6.093906 23 O 5.208374 5.450749 2.736562 3.746462 5.120610 11 12 13 14 15 11 H 0.000000 12 H 2.497750 0.000000 13 H 4.760055 4.199048 0.000000 14 H 4.132073 2.507310 2.887710 0.000000 15 C 5.140649 5.024447 4.299293 3.420314 0.000000 16 C 4.018964 4.450320 4.614942 3.638234 1.493870 17 C 3.580972 3.608445 4.934678 3.192562 2.303315 18 C 4.562861 3.717254 4.860722 2.563403 2.275273 19 O 5.394880 4.632945 4.483548 2.776532 1.412775 20 H 4.036525 5.028138 4.951485 4.486625 2.269618 21 H 3.082375 3.381994 5.545076 3.730641 3.379813 22 O 5.120653 3.746761 5.451024 2.736641 3.401162 23 O 6.094096 6.024005 4.438473 4.180111 1.219716 16 17 18 19 20 16 C 0.000000 17 C 1.350876 0.000000 18 C 2.303314 1.493869 0.000000 19 O 2.357102 2.357102 1.412775 0.000000 20 H 1.092405 2.217463 3.379812 3.387568 0.000000 21 H 2.217463 1.092404 2.269617 3.387568 2.756578 22 O 3.510546 2.517760 1.219716 2.231102 4.572990 23 O 2.517762 3.510547 3.401162 2.231102 2.949527 21 22 23 21 H 0.000000 22 O 2.949525 0.000000 23 O 4.572991 4.430324 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1236943 0.7320642 0.6042697 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0582848059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000194 0.000000 0.000046 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6728015. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9752427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1702. Iteration 1 A*A^-1 deviation from orthogonality is 7.44D-15 for 1775 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 299. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-12 for 1788 1759. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.995669741438E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8671128. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.86D-05 Max=6.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.74D-06 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.35D-06 Max=1.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.77D-07 Max=1.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 22 RMS=3.24D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.44D-09 Max=3.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000945867 0.000000883 0.000536858 2 6 -0.000946079 -0.000001124 0.000536985 3 6 -0.001196817 -0.000001839 0.000684492 4 6 -0.000978548 0.000001850 0.000567525 5 6 -0.000978577 -0.000002051 0.000567556 6 6 -0.001196728 0.000001544 0.000684482 7 1 -0.000053273 0.000001398 0.000055463 8 1 -0.000080399 0.000003573 0.000015560 9 1 -0.000120397 0.000001826 0.000068602 10 1 -0.000080996 0.000000445 0.000046694 11 1 -0.000081008 -0.000000461 0.000046701 12 1 -0.000120387 -0.000001858 0.000068603 13 1 -0.000053325 -0.000001392 0.000055475 14 1 -0.000080381 -0.000003618 0.000015517 15 6 0.000767879 0.000007324 -0.000430501 16 6 0.001997132 -0.000009096 -0.001375730 17 6 0.001997157 0.000009350 -0.001375785 18 6 0.000767852 -0.000007121 -0.000430525 19 8 0.000058856 0.000000106 0.000161937 20 1 0.000244577 0.000009513 -0.000156220 21 1 0.000244591 -0.000009479 -0.000156233 22 8 0.000417277 -0.000022484 -0.000093722 23 8 0.000417461 0.000022710 -0.000093735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997157 RMS 0.000573402 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 = 0.000000024 at pt 19 Maximum DWI gradient std dev = 0.003843464 at pt 72 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 8.09779 # 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 -1.210345 0.760787 1.565605 2 6 0 -1.210230 -0.761057 1.565596 3 6 0 -1.863661 -1.409527 0.403671 4 6 0 -2.429427 -0.724529 -0.603159 5 6 0 -2.429657 0.724100 -0.603083 6 6 0 -1.864065 1.409172 0.403795 7 1 0 -1.711821 1.129894 2.502677 8 1 0 -0.144686 -1.126760 1.613839 9 1 0 -1.858804 -2.511359 0.416702 10 1 0 -2.906657 -1.232155 -1.455300 11 1 0 -2.907088 1.231663 -1.455147 12 1 0 -1.859552 2.511004 0.416939 13 1 0 -1.711815 -1.130256 2.502574 14 1 0 -0.144849 1.126657 1.613665 15 6 0 1.529636 -1.137461 -0.343188 16 6 0 0.654471 -0.675405 -1.462285 17 6 0 0.654345 0.675393 -1.462375 18 6 0 1.529417 1.137762 -0.343337 19 8 0 2.044362 0.000243 0.317541 20 1 0 0.134794 -1.378434 -2.117285 21 1 0 0.134539 1.378236 -2.117473 22 8 0 1.877016 2.215328 0.110200 23 8 0 1.877445 -2.214901 0.110487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521843 0.000000 3 C 2.546994 1.482416 0.000000 4 C 2.897561 2.488227 1.342766 0.000000 5 C 2.488227 2.897561 2.426163 1.448628 0.000000 6 C 1.482416 2.546993 2.818699 2.426163 1.342766 7 H 1.125088 2.169196 3.298112 3.687826 3.213363 8 H 2.168130 1.127585 2.121165 3.208880 3.682596 9 H 3.528090 2.191841 1.101920 2.135062 3.440062 10 H 3.996893 3.496514 2.138942 1.100716 2.186489 11 H 3.496513 3.996893 3.394088 2.186488 1.100716 12 H 2.191840 3.528089 3.920556 3.440062 2.135062 13 H 2.169200 1.125089 2.122839 3.213278 3.687687 14 H 1.127587 2.168134 3.294029 3.682457 3.208795 15 C 3.841137 3.360357 3.485151 3.989019 4.382802 16 C 3.835141 3.557036 3.218962 3.201708 3.494093 17 C 3.557109 3.835184 3.764223 3.493949 3.201846 18 C 3.360427 3.841250 4.308095 4.382702 3.989091 19 O 3.567802 3.567854 4.155420 4.624691 4.624755 20 H 4.466469 3.969113 3.217143 3.048835 3.645526 21 H 3.969259 4.466539 4.256829 3.645365 3.048995 22 O 3.710215 4.528590 5.217122 5.262802 4.613021 23 O 4.528414 3.710086 3.838028 4.612987 5.262892 6 7 8 9 10 6 C 0.000000 7 H 2.122847 0.000000 8 H 3.294149 2.887634 0.000000 9 H 3.920556 4.199002 2.507679 0.000000 10 H 3.394088 4.761563 4.130278 2.497749 0.000000 11 H 2.138942 4.135625 4.755176 4.314271 2.463818 12 H 1.101920 2.505911 4.196029 5.022363 4.314272 13 H 3.297992 2.260151 1.801598 2.505975 4.135552 14 H 2.121156 1.801597 2.253417 4.195893 4.755010 15 C 4.308193 4.873078 2.575543 3.734508 4.574544 16 C 3.764404 4.957758 3.210126 3.635639 3.604394 17 C 3.219225 4.639715 3.653669 4.472386 4.039743 18 C 3.485339 4.313407 3.429463 5.037240 5.150895 19 O 4.155517 4.489971 2.782527 4.642487 5.401329 20 H 4.256997 5.571871 3.750032 3.417462 3.116095 21 H 3.217478 4.981617 4.502850 5.052169 4.062202 22 O 3.838199 4.447681 4.185422 6.032567 6.100774 23 O 5.217167 5.458302 2.744656 3.760481 5.128851 11 12 13 14 15 11 H 0.000000 12 H 2.497749 0.000000 13 H 4.761397 4.198866 0.000000 14 H 4.130206 2.507743 2.887767 0.000000 15 C 5.151090 5.037428 4.313399 3.429199 0.000000 16 C 4.040009 4.472695 4.639645 3.653466 1.493917 17 C 3.604621 3.636065 4.957812 3.210043 2.303292 18 C 4.574660 3.734826 4.873264 2.575490 2.275224 19 O 5.401452 4.642666 4.490130 2.782336 1.412755 20 H 4.062522 5.052468 4.981431 4.502629 2.269598 21 H 3.116353 3.418012 5.571929 3.750032 3.379810 22 O 5.128894 3.760778 5.458580 2.744732 3.401092 23 O 6.100965 6.032681 4.447620 4.185120 1.219700 16 17 18 19 20 16 C 0.000000 17 C 1.350798 0.000000 18 C 2.303291 1.493915 0.000000 19 O 2.357133 2.357133 1.412756 0.000000 20 H 1.092401 2.217441 3.379809 3.387563 0.000000 21 H 2.217441 1.092401 2.269596 3.387563 2.756670 22 O 3.510507 2.517800 1.219700 2.231053 4.572980 23 O 2.517801 3.510508 3.401093 2.231053 2.949488 21 22 23 21 H 0.000000 22 O 2.949486 0.000000 23 O 4.572982 4.430229 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1216047 0.7268135 0.6013015 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.5220626419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000179 0.000000 0.000036 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6750393. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9817443. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 9.02D-15 for 1717 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1299. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-12 for 1794 1765. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.999386723552E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8717013. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.85D-05 Max=6.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.74D-06 Max=1.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.34D-06 Max=1.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.75D-07 Max=1.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 22 RMS=3.21D-08 Max=2.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.39D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000865398 0.000000808 0.000486421 2 6 -0.000865605 -0.000001035 0.000486544 3 6 -0.001112328 -0.000001086 0.000632220 4 6 -0.000985057 0.000002752 0.000564145 5 6 -0.000985086 -0.000002955 0.000564174 6 6 -0.001112245 0.000000807 0.000632212 7 1 -0.000048470 0.000001047 0.000050543 8 1 -0.000073785 0.000002990 0.000013713 9 1 -0.000108951 0.000001287 0.000061750 10 1 -0.000084990 0.000000426 0.000048316 11 1 -0.000085002 -0.000000444 0.000048326 12 1 -0.000108943 -0.000001316 0.000061753 13 1 -0.000048523 -0.000001041 0.000050554 14 1 -0.000073767 -0.000003034 0.000013670 15 6 0.000724753 0.000007505 -0.000403894 16 6 0.001931688 -0.000009469 -0.001311801 17 6 0.001931698 0.000009728 -0.001311841 18 6 0.000724726 -0.000007311 -0.000403914 19 8 0.000012923 0.000000099 0.000172827 20 1 0.000238590 0.000009118 -0.000148644 21 1 0.000238593 -0.000009095 -0.000148635 22 8 0.000377513 -0.000022306 -0.000079222 23 8 0.000377665 0.000022525 -0.000079220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001931698 RMS 0.000547230 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 = 0.000000025 at pt 70 Maximum DWI gradient std dev = 0.004115708 at pt 25 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 8.35975 # 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 -1.217408 0.760782 1.569547 2 6 0 -1.217295 -0.761054 1.569538 3 6 0 -1.872823 -1.409523 0.408839 4 6 0 -2.437818 -0.724520 -0.598366 5 6 0 -2.438048 0.724089 -0.598289 6 6 0 -1.873226 1.409165 0.408963 7 1 0 -1.716628 1.130022 2.507735 8 1 0 -0.151512 -1.126546 1.614989 9 1 0 -1.869330 -2.511338 0.422658 10 1 0 -2.915438 -1.232105 -1.450298 11 1 0 -2.915871 1.231612 -1.450145 12 1 0 -1.870077 2.510980 0.422895 13 1 0 -1.716627 -1.130383 2.507633 14 1 0 -0.151673 1.126438 1.614811 15 6 0 1.535693 -1.137437 -0.346445 16 6 0 0.670551 -0.675370 -1.473363 17 6 0 0.670424 0.675359 -1.473453 18 6 0 1.535474 1.137739 -0.346594 19 8 0 2.044468 0.000244 0.318879 20 1 0 0.157453 -1.378495 -2.133427 21 1 0 0.157198 1.378300 -2.133614 22 8 0 1.879345 2.215282 0.109790 23 8 0 1.879775 -2.214854 0.110077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521836 0.000000 3 C 2.546966 1.482381 0.000000 4 C 2.897476 2.488136 1.342725 0.000000 5 C 2.488136 2.897476 2.426126 1.448609 0.000000 6 C 1.482381 2.546966 2.818689 2.426126 1.342725 7 H 1.125058 2.169266 3.298340 3.688808 3.214439 8 H 2.167996 1.127627 2.120798 3.207454 3.681263 9 H 3.528048 2.191798 1.101907 2.135038 3.440024 10 H 3.996794 3.496426 2.138905 1.100705 2.186439 11 H 3.496425 3.996794 3.394019 2.186438 1.100705 12 H 2.191798 3.528048 3.920529 3.440024 2.135038 13 H 2.169270 1.125059 2.123029 3.214353 3.688667 14 H 1.127628 2.168000 3.293604 3.681122 3.207368 15 C 3.854066 3.375144 3.501780 4.002843 4.395375 16 C 3.858267 3.581976 3.248140 3.229550 3.519607 17 C 3.582047 3.858311 3.789177 3.519462 3.229689 18 C 3.375211 3.854181 4.321540 4.395275 4.002916 19 O 3.575252 3.575307 4.164217 4.632225 4.632289 20 H 4.492078 3.997889 3.253629 3.085373 3.676158 21 H 3.998034 4.492149 4.284508 3.675996 3.085534 22 O 3.719723 4.536366 5.225649 5.270846 4.622220 23 O 4.536189 3.719597 3.849650 4.622185 5.270936 6 7 8 9 10 6 C 0.000000 7 H 2.123038 0.000000 8 H 3.293726 2.887677 0.000000 9 H 3.920529 4.198853 2.508027 0.000000 10 H 3.394019 4.762648 4.128730 2.497748 0.000000 11 H 2.138905 4.136824 4.753696 4.314199 2.463717 12 H 1.101907 2.505424 4.195968 5.022318 4.314199 13 H 3.298218 2.260405 1.801780 2.505489 4.136751 14 H 2.120790 1.801780 2.252984 4.195830 4.753527 15 C 4.321637 4.885212 2.587277 3.751440 4.586940 16 C 3.789359 4.980683 3.227579 3.662877 3.629023 17 C 3.248402 4.664182 3.668912 4.494511 4.061695 18 C 3.501967 4.327057 3.438127 5.049772 5.161873 19 O 4.164313 4.495924 2.787810 4.651519 5.408266 20 H 4.284677 5.598680 3.769557 3.453224 3.151310 21 H 3.253963 5.011486 4.519024 5.076478 4.089282 22 O 3.849820 4.456338 4.190205 6.040810 6.108051 23 O 5.225693 5.465443 2.752327 3.773778 5.137571 11 12 13 14 15 11 H 0.000000 12 H 2.497748 0.000000 13 H 4.762479 4.198714 0.000000 14 H 4.128656 2.508093 2.887811 0.000000 15 C 5.162069 5.049960 4.327054 3.437856 0.000000 16 C 4.061963 4.494820 4.664116 3.668703 1.493961 17 C 3.629252 3.663303 4.980739 3.227490 2.303273 18 C 4.587058 3.751757 4.885402 2.587219 2.275176 19 O 5.408389 4.651697 4.496087 2.787614 1.412737 20 H 4.089603 5.076778 5.011304 4.518798 2.269573 21 H 3.151571 3.453773 5.598740 3.769553 3.379816 22 O 5.137616 3.774074 5.465724 2.752399 3.401025 23 O 6.108243 6.040923 4.456283 4.189897 1.219686 16 17 18 19 20 16 C 0.000000 17 C 1.350729 0.000000 18 C 2.303272 1.493960 0.000000 19 O 2.357166 2.357166 1.412737 0.000000 20 H 1.092401 2.217436 3.379815 3.387559 0.000000 21 H 2.217436 1.092401 2.269572 3.387559 2.756795 22 O 3.510474 2.517838 1.219686 2.231004 4.572983 23 O 2.517840 3.510475 3.401025 2.231004 2.949441 21 22 23 21 H 0.000000 22 O 2.949439 0.000000 23 O 4.572984 4.430137 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1195934 0.7216533 0.5983527 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.9950148146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000164 0.000000 0.000028 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6765381. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9860907. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1712. Iteration 1 A*A^-1 deviation from orthogonality is 7.39D-15 for 1768 112. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1056. Iteration 1 A^-1*A deviation from orthogonality is 5.47D-13 for 1798 1769. Error on total polarization charges = -0.00022 SCF Done: E(RAM1) = -0.100293805133 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8747700. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.84D-05 Max=6.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.74D-06 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.33D-06 Max=1.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.73D-07 Max=1.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 22 RMS=3.17D-08 Max=2.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.33D-09 Max=3.58D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000790218 0.000000781 0.000439868 2 6 -0.000790427 -0.000000990 0.000439992 3 6 -0.001036098 -0.000000802 0.000585039 4 6 -0.000986264 0.000002425 0.000558423 5 6 -0.000986282 -0.000002634 0.000558456 6 6 -0.001036006 0.000000549 0.000585027 7 1 -0.000043531 0.000000757 0.000046134 8 1 -0.000067605 0.000002511 0.000011512 9 1 -0.000099102 0.000000852 0.000055880 10 1 -0.000088007 0.000000366 0.000049641 11 1 -0.000088017 -0.000000383 0.000049650 12 1 -0.000099094 -0.000000878 0.000055883 13 1 -0.000043583 -0.000000750 0.000046145 14 1 -0.000067587 -0.000002554 0.000011469 15 6 0.000684935 0.000007752 -0.000379439 16 6 0.001869200 -0.000010062 -0.001251720 17 6 0.001869163 0.000010309 -0.001251720 18 6 0.000684883 -0.000007575 -0.000379440 19 8 -0.000028365 0.000000093 0.000179769 20 1 0.000231784 0.000010221 -0.000139250 21 1 0.000231777 -0.000010198 -0.000139243 22 8 0.000339161 -0.000022503 -0.000066047 23 8 0.000339283 0.000022711 -0.000066029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869200 RMS 0.000522921 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 = 0.000000009 at pt 71 Maximum DWI gradient std dev = 0.004609647 at pt 25 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 8.62171 # 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 -1.224147 0.760778 1.573267 2 6 0 -1.224035 -0.761051 1.573260 3 6 0 -1.881762 -1.409517 0.413843 4 6 0 -2.446586 -0.724510 -0.593407 5 6 0 -2.446816 0.724078 -0.593330 6 6 0 -1.882165 1.409158 0.413967 7 1 0 -1.721127 1.130126 2.512573 8 1 0 -0.158042 -1.126361 1.615968 9 1 0 -1.879355 -2.511315 0.428293 10 1 0 -2.924908 -1.232058 -1.444953 11 1 0 -2.925341 1.231563 -1.444799 12 1 0 -1.880101 2.510954 0.428530 13 1 0 -1.721131 -1.130486 2.512471 14 1 0 -0.158200 1.126249 1.615786 15 6 0 1.541689 -1.137412 -0.349643 16 6 0 0.686808 -0.675338 -1.484416 17 6 0 0.686680 0.675329 -1.484506 18 6 0 1.541470 1.137716 -0.349793 19 8 0 2.044333 0.000244 0.320327 20 1 0 0.180418 -1.378564 -2.149532 21 1 0 0.180161 1.378372 -2.149719 22 8 0 1.881534 2.215239 0.109448 23 8 0 1.881965 -2.214810 0.109735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521829 0.000000 3 C 2.546940 1.482349 0.000000 4 C 2.897398 2.488053 1.342689 0.000000 5 C 2.488053 2.897398 2.426090 1.448588 0.000000 6 C 1.482349 2.546939 2.818675 2.426090 1.342689 7 H 1.125035 2.169323 3.298523 3.689591 3.215297 8 H 2.167878 1.127660 2.120494 3.206284 3.680164 9 H 3.528010 2.191761 1.101895 2.135016 3.439984 10 H 3.996703 3.496344 2.138871 1.100694 2.186390 11 H 3.496344 3.996703 3.393953 2.186390 1.100694 12 H 2.191760 3.528009 3.920499 3.439984 2.135016 13 H 2.169327 1.125036 2.123182 3.215211 3.689448 14 H 1.127661 2.167883 3.293242 3.680021 3.206197 15 C 3.866595 3.389459 3.518092 4.016994 4.408254 16 C 3.881185 3.606667 3.277188 3.257985 3.545701 17 C 3.606735 3.881231 3.814081 3.545556 3.258124 18 C 3.389524 3.866712 4.334750 4.408154 4.017067 19 O 3.582071 3.582128 4.172577 4.639884 4.639949 20 H 4.517612 4.026535 3.290051 3.122572 3.707455 21 H 4.026676 4.517684 4.312274 3.707293 3.122732 22 O 3.728737 4.543744 5.233920 5.279086 4.631638 23 O 4.543564 3.728613 3.860909 4.631604 5.279177 6 7 8 9 10 6 C 0.000000 7 H 2.123191 0.000000 8 H 3.293366 2.887709 0.000000 9 H 3.920500 4.198732 2.508304 0.000000 10 H 3.393953 4.763509 4.127464 2.497745 0.000000 11 H 2.138871 4.137779 4.752478 4.314128 2.463622 12 H 1.101895 2.505034 4.195897 5.022269 4.314128 13 H 3.298400 2.260612 1.801939 2.505099 4.137705 14 H 2.120485 1.801938 2.252610 4.195758 4.752305 15 C 4.334846 4.896935 2.598622 3.767803 4.599908 16 C 3.814262 5.003376 3.244931 3.689777 3.654584 17 C 3.277449 4.688392 3.684099 4.516419 4.084515 18 C 3.518278 4.340245 3.446534 5.061905 5.173368 19 O 4.172671 4.501251 2.792558 4.659926 5.415546 20 H 4.312443 5.625355 3.789083 3.488691 3.187623 21 H 3.290383 5.041179 4.535247 5.100727 4.117341 22 O 3.861078 4.464487 4.194730 6.048658 6.115710 23 O 5.233963 5.472156 2.759545 3.786413 5.146735 11 12 13 14 15 11 H 0.000000 12 H 2.497745 0.000000 13 H 4.763338 4.198591 0.000000 14 H 4.127389 2.508371 2.887846 0.000000 15 C 5.173565 5.062092 4.340247 3.446258 0.000000 16 C 4.084784 4.516729 4.688330 3.683885 1.494003 17 C 3.654815 3.690202 5.003434 3.244836 2.303255 18 C 4.600027 3.768118 4.897128 2.598559 2.275128 19 O 5.415670 4.660102 4.501418 2.792356 1.412718 20 H 4.117664 5.101029 5.041002 4.535016 2.269541 21 H 3.187885 3.489239 5.625415 3.789074 3.379822 22 O 5.146781 3.786708 5.472440 2.759614 3.400960 23 O 6.115902 6.048769 4.464437 4.194417 1.219673 16 17 18 19 20 16 C 0.000000 17 C 1.350667 0.000000 18 C 2.303254 1.494002 0.000000 19 O 2.357198 2.357198 1.412718 0.000000 20 H 1.092400 2.217440 3.379821 3.387550 0.000000 21 H 2.217440 1.092400 2.269540 3.387550 2.756936 22 O 3.510443 2.517874 1.219673 2.230958 4.572987 23 O 2.517875 3.510444 3.400960 2.230958 2.949383 21 22 23 21 H 0.000000 22 O 2.949381 0.000000 23 O 4.572988 4.430049 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1176613 0.7165837 0.5954242 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4774504530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000150 0.000000 0.000020 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6799301. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9959052. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1537. Iteration 1 A*A^-1 deviation from orthogonality is 8.13D-15 for 1243 27. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 289. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-13 for 1615 1585. Error on total polarization charges = -0.00021 SCF Done: E(RAM1) = -0.100633381644 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8817039. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.84D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.75D-06 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.33D-06 Max=1.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.71D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 22 RMS=3.14D-08 Max=2.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.28D-09 Max=3.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000719971 0.000000832 0.000395961 2 6 -0.000720185 -0.000001021 0.000396088 3 6 -0.000967680 -0.000000739 0.000542340 4 6 -0.000983241 0.000001935 0.000551825 5 6 -0.000983250 -0.000002143 0.000551848 6 6 -0.000967588 0.000000502 0.000542333 7 1 -0.000038630 0.000000507 0.000042048 8 1 -0.000061839 0.000002132 0.000009097 9 1 -0.000090378 0.000000559 0.000050658 10 1 -0.000090229 0.000000382 0.000050646 11 1 -0.000090237 -0.000000401 0.000050654 12 1 -0.000090368 -0.000000582 0.000050660 13 1 -0.000038682 -0.000000498 0.000042060 14 1 -0.000061820 -0.000002173 0.000009055 15 6 0.000647816 0.000007862 -0.000356801 16 6 0.001807348 -0.000010433 -0.001191560 17 6 0.001807287 0.000010672 -0.001191541 18 6 0.000647748 -0.000007696 -0.000356792 19 8 -0.000063644 0.000000084 0.000183522 20 1 0.000225651 0.000011293 -0.000132106 21 1 0.000225640 -0.000011268 -0.000132096 22 8 0.000303070 -0.000022602 -0.000053962 23 8 0.000303185 0.000022796 -0.000053935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807348 RMS 0.000499903 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.004953254 at pt 72 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 8.88367 # 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 -1.230555 0.760774 1.576760 2 6 0 -1.230445 -0.761049 1.576754 3 6 0 -1.890498 -1.409513 0.418696 4 6 0 -2.455700 -0.724501 -0.588294 5 6 0 -2.455931 0.724066 -0.588217 6 6 0 -1.890900 1.409151 0.418820 7 1 0 -1.725277 1.130209 2.517202 8 1 0 -0.164265 -1.126201 1.616731 9 1 0 -1.888930 -2.511294 0.433639 10 1 0 -2.935021 -1.232013 -1.439286 11 1 0 -2.935456 1.231517 -1.439131 12 1 0 -1.889674 2.510931 0.433876 13 1 0 -1.725288 -1.130568 2.517101 14 1 0 -0.164421 1.126086 1.616544 15 6 0 1.547619 -1.137388 -0.352780 16 6 0 0.703227 -0.675308 -1.495429 17 6 0 0.703099 0.675302 -1.495519 18 6 0 1.547399 1.137694 -0.352930 19 8 0 2.043967 0.000245 0.321869 20 1 0 0.203689 -1.378620 -2.165615 21 1 0 0.203431 1.378430 -2.165801 22 8 0 1.883579 2.215198 0.109175 23 8 0 1.884010 -2.214767 0.109463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521823 0.000000 3 C 2.546916 1.482321 0.000000 4 C 2.897323 2.487975 1.342656 0.000000 5 C 2.487975 2.897323 2.426056 1.448567 0.000000 6 C 1.482320 2.546916 2.818664 2.426056 1.342656 7 H 1.125017 2.169368 3.298668 3.690199 3.215965 8 H 2.167775 1.127685 2.120244 3.205336 3.679269 9 H 3.527976 2.191728 1.101883 2.134995 3.439946 10 H 3.996616 3.496267 2.138839 1.100684 2.186342 11 H 3.496267 3.996616 3.393891 2.186342 1.100684 12 H 2.191727 3.527975 3.920473 3.439947 2.134995 13 H 2.169372 1.125018 2.123301 3.215878 3.690055 14 H 1.127686 2.167780 3.292938 3.679123 3.205247 15 C 3.878710 3.403288 3.534102 4.031440 4.421409 16 C 3.903868 3.631080 3.306107 3.286964 3.572333 17 C 3.631145 3.903915 3.838935 3.572187 3.287103 18 C 3.403351 3.878829 4.347736 4.421308 4.031513 19 O 3.588265 3.588325 4.180527 4.647651 4.647715 20 H 4.543064 4.055053 3.326445 3.160406 3.739392 21 H 4.055191 4.543136 4.340137 3.739228 3.160565 22 O 3.737242 4.550712 5.241945 5.287498 4.641247 23 O 4.550530 3.737121 3.871818 4.641212 5.287588 6 7 8 9 10 6 C 0.000000 7 H 2.123310 0.000000 8 H 3.293064 2.887731 0.000000 9 H 3.920473 4.198637 2.508517 0.000000 10 H 3.393891 4.764175 4.126442 2.497741 0.000000 11 H 2.138839 4.138522 4.751486 4.314060 2.463530 12 H 1.101883 2.504728 4.195821 5.022224 4.314060 13 H 3.298542 2.260776 1.802076 2.504795 4.138447 14 H 2.120235 1.802075 2.252287 4.195679 4.751311 15 C 4.347832 4.908222 2.609530 3.783641 4.613406 16 C 3.839116 5.025806 3.262114 3.716372 3.681022 17 C 3.306366 4.712311 3.699167 4.538133 4.108154 18 C 3.534287 4.352944 3.454646 5.073672 5.185342 19 O 4.180621 4.505941 2.796754 4.667761 5.423140 20 H 4.340308 5.651893 3.808575 3.523935 3.224988 21 H 3.326775 5.070704 4.551475 5.124940 4.146338 22 O 3.871986 4.472095 4.198969 6.056139 6.123716 23 O 5.241987 5.478415 2.766273 3.798433 5.156306 11 12 13 14 15 11 H 0.000000 12 H 2.497742 0.000000 13 H 4.764002 4.198495 0.000000 14 H 4.126366 2.508585 2.887870 0.000000 15 C 5.185540 5.073859 4.352951 3.454364 0.000000 16 C 4.108426 4.538444 4.712254 3.698947 1.494042 17 C 3.681254 3.716795 5.025867 3.262013 2.303239 18 C 4.613526 3.783955 4.908417 2.609461 2.275082 19 O 5.423264 4.667935 4.506113 2.796547 1.412700 20 H 4.146664 5.125244 5.070533 4.551239 2.269517 21 H 3.225251 3.524481 5.651955 3.808559 3.379826 22 O 5.156352 3.798727 5.478701 2.766338 3.400898 23 O 6.123909 6.056250 4.472051 4.198650 1.219661 16 17 18 19 20 16 C 0.000000 17 C 1.350611 0.000000 18 C 2.303238 1.494041 0.000000 19 O 2.357229 2.357229 1.412701 0.000000 20 H 1.092398 2.217439 3.379825 3.387546 0.000000 21 H 2.217439 1.092398 2.269516 3.387546 2.757050 22 O 3.510415 2.517907 1.219661 2.230915 4.572988 23 O 2.517908 3.510416 3.400898 2.230915 2.949339 21 22 23 21 H 0.000000 22 O 2.949337 0.000000 23 O 4.572990 4.429965 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1158081 0.7116069 0.5925184 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.9696617449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000134 0.000000 0.000012 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6833577. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10057683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 8.16D-15 for 1730 112. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-13 for 1761 1732. Error on total polarization charges = -0.00021 SCF Done: E(RAM1) = -0.100958238004 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8886819. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.83D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.76D-06 Max=1.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.69D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=3.11D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.24D-09 Max=3.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000654484 0.000000956 0.000355131 2 6 -0.000654700 -0.000001127 0.000355260 3 6 -0.000906214 -0.000000262 0.000504293 4 6 -0.000974309 0.000001404 0.000543065 5 6 -0.000974313 -0.000001613 0.000543092 6 6 -0.000906114 0.000000041 0.000504287 7 1 -0.000033732 0.000000274 0.000038337 8 1 -0.000056476 0.000001848 0.000006486 9 1 -0.000082768 0.000000409 0.000046102 10 1 -0.000091456 0.000000377 0.000051281 11 1 -0.000091461 -0.000000395 0.000051288 12 1 -0.000082758 -0.000000430 0.000046104 13 1 -0.000033787 -0.000000263 0.000038350 14 1 -0.000056456 -0.000001890 0.000006442 15 6 0.000612533 0.000007801 -0.000336073 16 6 0.001747056 -0.000010967 -0.001133566 17 6 0.001746964 0.000011190 -0.001133529 18 6 0.000612453 -0.000007644 -0.000336055 19 8 -0.000094430 0.000000076 0.000184205 20 1 0.000218053 0.000011842 -0.000124339 21 1 0.000218039 -0.000011810 -0.000124336 22 8 0.000269126 -0.000022737 -0.000042925 23 8 0.000269234 0.000022920 -0.000042898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747056 RMS 0.000478063 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 = 0.000000006 at pt 12 Maximum DWI gradient std dev = 0.005288011 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 9.14563 # 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 -1.236642 0.760771 1.580035 2 6 0 -1.236534 -0.761047 1.580031 3 6 0 -1.899063 -1.409509 0.423420 4 6 0 -2.465118 -0.724491 -0.583047 5 6 0 -2.465348 0.724054 -0.582969 6 6 0 -1.899464 1.409145 0.423544 7 1 0 -1.729053 1.130274 2.521646 8 1 0 -0.170187 -1.126063 1.617241 9 1 0 -1.898135 -2.511274 0.438745 10 1 0 -2.945698 -1.231972 -1.433334 11 1 0 -2.946133 1.231473 -1.433178 12 1 0 -1.898878 2.510908 0.438983 13 1 0 -1.729070 -1.130632 2.521546 14 1 0 -0.170340 1.125942 1.617049 15 6 0 1.553489 -1.137366 -0.355867 16 6 0 0.719796 -0.675282 -1.506391 17 6 0 0.719667 0.675278 -1.506481 18 6 0 1.553268 1.137673 -0.356017 19 8 0 2.043382 0.000245 0.323485 20 1 0 0.227181 -1.378659 -2.181613 21 1 0 0.226922 1.378472 -2.181799 22 8 0 1.885479 2.215158 0.108967 23 8 0 1.885912 -2.214726 0.109255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521818 0.000000 3 C 2.546895 1.482294 0.000000 4 C 2.897253 2.487902 1.342625 0.000000 5 C 2.487902 2.897254 2.426023 1.448545 0.000000 6 C 1.482294 2.546894 2.818654 2.426023 1.342625 7 H 1.125003 2.169403 3.298780 3.690672 3.216486 8 H 2.167683 1.127705 2.120038 3.204564 3.678535 9 H 3.527944 2.191698 1.101872 2.134976 3.439910 10 H 3.996535 3.496195 2.138808 1.100674 2.186297 11 H 3.496194 3.996535 3.393832 2.186296 1.100674 12 H 2.191698 3.527943 3.920448 3.439910 2.134976 13 H 2.169408 1.125004 2.123394 3.216397 3.690526 14 H 1.127706 2.167688 3.292681 3.678386 3.204474 15 C 3.890433 3.416657 3.549854 4.046143 4.434806 16 C 3.926312 3.655213 3.334919 3.316423 3.599443 17 C 3.655275 3.926360 3.863755 3.599297 3.316561 18 C 3.416716 3.890554 4.360533 4.434706 4.046216 19 O 3.593866 3.593928 4.188110 4.655492 4.655556 20 H 4.568363 4.083366 3.362747 3.198722 3.771841 21 H 4.083499 4.568436 4.368045 3.771675 3.198880 22 O 3.745253 4.557279 5.249747 5.296046 4.651006 23 O 4.557095 3.745134 3.882410 4.650972 5.296136 6 7 8 9 10 6 C 0.000000 7 H 2.123403 0.000000 8 H 3.292809 2.887745 0.000000 9 H 3.920448 4.198564 2.508678 0.000000 10 H 3.393833 4.764693 4.125613 2.497735 0.000000 11 H 2.138808 4.139101 4.750674 4.313994 2.463445 12 H 1.101872 2.504491 4.195739 5.022182 4.313995 13 H 3.298653 2.260906 1.802194 2.504559 4.139025 14 H 2.120030 1.802194 2.252005 4.195595 4.750495 15 C 4.360628 4.919081 2.619989 3.799044 4.627371 16 C 3.863937 5.047968 3.279078 3.742724 3.708246 17 C 3.335176 4.735932 3.714069 4.559704 4.132536 18 C 3.550037 4.365160 3.462447 5.085139 5.197742 19 O 4.188202 4.510004 2.800403 4.675100 5.430993 20 H 4.368217 5.678226 3.827924 3.558941 3.263220 21 H 3.363074 5.099983 4.567613 5.149100 4.176139 22 O 3.882577 4.479155 4.202905 6.063303 6.132020 23 O 5.249789 5.484216 2.772499 3.809923 5.166221 11 12 13 14 15 11 H 0.000000 12 H 2.497736 0.000000 13 H 4.764517 4.198419 0.000000 14 H 4.125536 2.508748 2.887885 0.000000 15 C 5.197941 5.085325 4.365174 3.462159 0.000000 16 C 4.132809 4.560016 4.735880 3.713843 1.494078 17 C 3.708479 3.743147 5.048031 3.278970 2.303226 18 C 4.627492 3.799357 4.919279 2.619913 2.275039 19 O 5.431118 4.675273 4.510182 2.800190 1.412684 20 H 4.176466 5.149407 5.099818 4.567372 2.269507 21 H 3.263483 3.559485 5.678288 3.827901 3.379829 22 O 5.166268 3.810215 5.484506 2.772560 3.400839 23 O 6.132213 6.063412 4.479118 4.202580 1.219651 16 17 18 19 20 16 C 0.000000 17 C 1.350560 0.000000 18 C 2.303225 1.494077 0.000000 19 O 2.357258 2.357258 1.412684 0.000000 20 H 1.092398 2.217432 3.379828 3.387548 0.000000 21 H 2.217432 1.092398 2.269506 3.387548 2.757131 22 O 3.510391 2.517939 1.219650 2.230872 4.572989 23 O 2.517940 3.510392 3.400839 2.230872 2.949317 21 22 23 21 H 0.000000 22 O 2.949315 0.000000 23 O 4.572990 4.429883 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1140322 0.7067213 0.5896361 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.4716985495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000121 0.000000 0.000005 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6856327. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10123707. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 5.46D-15 for 1253 29. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-09 for 1598 1589. Iteration 2 A*A^-1 deviation from unit magnitude is 6.22D-15 for 799. Iteration 2 A*A^-1 deviation from orthogonality is 5.34D-15 for 1318 505. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 296. Iteration 2 A^-1*A deviation from orthogonality is 5.22D-16 for 1311 533. Error on total polarization charges = -0.00020 SCF Done: E(RAM1) = -0.101268776259 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8933429. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.83D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.76D-06 Max=1.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.67D-07 Max=1.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=3.08D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.19D-09 Max=3.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000593657 0.000001062 0.000317820 2 6 -0.000593875 -0.000001223 0.000317951 3 6 -0.000850452 0.000000633 0.000470393 4 6 -0.000958370 0.000000942 0.000531911 5 6 -0.000958368 -0.000001147 0.000531939 6 6 -0.000850367 -0.000000843 0.000470401 7 1 -0.000028933 0.000000092 0.000034977 8 1 -0.000051536 0.000001620 0.000003828 9 1 -0.000076225 0.000000285 0.000042222 10 1 -0.000091712 0.000000374 0.000051488 11 1 -0.000091717 -0.000000394 0.000051497 12 1 -0.000076216 -0.000000304 0.000042225 13 1 -0.000028989 -0.000000080 0.000034989 14 1 -0.000051517 -0.000001661 0.000003782 15 6 0.000578987 0.000007382 -0.000316852 16 6 0.001684914 -0.000011310 -0.001075492 17 6 0.001684830 0.000011527 -0.001075461 18 6 0.000578912 -0.000007233 -0.000316835 19 8 -0.000120515 0.000000071 0.000180719 20 1 0.000209934 0.000011874 -0.000116922 21 1 0.000209916 -0.000011844 -0.000116920 22 8 0.000237423 -0.000023301 -0.000033842 23 8 0.000237532 0.000023478 -0.000033817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684914 RMS 0.000456631 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 = 0.000000007 at pt 12 Maximum DWI gradient std dev = 0.005525779 at pt 72 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 9.40760 # 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 -1.242421 0.760767 1.583107 2 6 0 -1.242316 -0.761045 1.583104 3 6 0 -1.907488 -1.409503 0.428043 4 6 0 -2.474791 -0.724481 -0.577680 5 6 0 -2.475022 0.724042 -0.577602 6 6 0 -1.907888 1.409137 0.428167 7 1 0 -1.732435 1.130326 2.525934 8 1 0 -0.175817 -1.125942 1.617473 9 1 0 -1.907051 -2.511254 0.443667 10 1 0 -2.956867 -1.231934 -1.427125 11 1 0 -2.957303 1.231433 -1.426968 12 1 0 -1.907794 2.510886 0.443905 13 1 0 -1.732458 -1.130682 2.525835 14 1 0 -0.175967 1.125817 1.617275 15 6 0 1.559302 -1.137346 -0.358915 16 6 0 0.736498 -0.675260 -1.517294 17 6 0 0.736369 0.675257 -1.517383 18 6 0 1.559080 1.137654 -0.359064 19 8 0 2.042593 0.000246 0.325151 20 1 0 0.250847 -1.378684 -2.197497 21 1 0 0.250586 1.378499 -2.197681 22 8 0 1.887238 2.215117 0.108814 23 8 0 1.887672 -2.214684 0.109103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521812 0.000000 3 C 2.546873 1.482268 0.000000 4 C 2.897188 2.487834 1.342597 0.000000 5 C 2.487834 2.897188 2.425991 1.448523 0.000000 6 C 1.482268 2.546873 2.818641 2.425991 1.342597 7 H 1.124993 2.169431 3.298867 3.691046 3.216899 8 H 2.167601 1.127719 2.119868 3.203927 3.677926 9 H 3.527914 2.191671 1.101861 2.134956 3.439872 10 H 3.996458 3.496127 2.138779 1.100665 2.186254 11 H 3.496126 3.996459 3.393777 2.186254 1.100665 12 H 2.191670 3.527913 3.920422 3.439872 2.134956 13 H 2.169435 1.124994 2.123466 3.216809 3.690897 14 H 1.127721 2.167606 3.292459 3.677774 3.203836 15 C 3.901786 3.429592 3.565390 4.061062 4.448410 16 C 3.948517 3.679067 3.363646 3.346293 3.626972 17 C 3.679126 3.948567 3.888559 3.626825 3.346431 18 C 3.429647 3.901909 4.373173 4.448309 4.061134 19 O 3.598912 3.598978 4.195369 4.663378 4.663442 20 H 4.593481 4.111442 3.398944 3.237421 3.804718 21 H 4.111572 4.593554 4.395983 3.804551 3.237577 22 O 3.752792 4.563462 5.257350 5.304697 4.660878 23 O 4.563275 3.752675 3.892721 4.660843 5.304787 6 7 8 9 10 6 C 0.000000 7 H 2.123476 0.000000 8 H 3.292590 2.887751 0.000000 9 H 3.920422 4.198504 2.508801 0.000000 10 H 3.393777 4.765101 4.124931 2.497726 0.000000 11 H 2.138779 4.139560 4.750000 4.313932 2.463367 12 H 1.101861 2.504304 4.195655 5.022140 4.313932 13 H 3.298738 2.261008 1.802297 2.504373 4.139483 14 H 2.119859 1.802297 2.251759 4.195509 4.749818 15 C 4.373268 4.929525 2.629995 3.814100 4.641745 16 C 3.888741 5.069858 3.295785 3.768899 3.736170 17 C 3.363902 4.759254 3.728770 4.581183 4.157585 18 C 3.565571 4.376909 3.469932 5.096368 5.210516 19 O 4.195460 4.513465 2.803523 4.682026 5.439057 20 H 4.396156 5.704326 3.847066 3.593743 3.302187 21 H 3.399268 5.128986 4.583606 5.173228 4.206646 22 O 3.892887 4.485674 4.206533 6.070201 6.140572 23 O 5.257391 5.489566 2.778223 3.820970 5.176422 11 12 13 14 15 11 H 0.000000 12 H 2.497726 0.000000 13 H 4.764922 4.198356 0.000000 14 H 4.124852 2.508872 2.887894 0.000000 15 C 5.210716 5.096554 4.376929 3.469638 0.000000 16 C 4.157860 4.581496 4.759206 3.728538 1.494113 17 C 3.736404 3.769321 5.069925 3.295671 2.303215 18 C 4.641867 3.814412 4.929727 2.629913 2.275000 19 O 5.439182 4.682198 4.513648 2.803302 1.412668 20 H 4.206976 5.173537 5.128827 4.583359 2.269512 21 H 3.302450 3.594285 5.704389 3.847036 3.379833 22 O 5.176470 3.821260 5.489860 2.778281 3.400783 23 O 6.140766 6.070310 4.485643 4.206202 1.219641 16 17 18 19 20 16 C 0.000000 17 C 1.350517 0.000000 18 C 2.303214 1.494112 0.000000 19 O 2.357285 2.357286 1.412668 0.000000 20 H 1.092400 2.217422 3.379833 3.387558 0.000000 21 H 2.217422 1.092400 2.269511 3.387558 2.757182 22 O 3.510372 2.517973 1.219641 2.230827 4.572992 23 O 2.517974 3.510373 3.400783 2.230828 2.949321 21 22 23 21 H 0.000000 22 O 2.949319 0.000000 23 O 4.572993 4.429801 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1123317 0.7019241 0.5867775 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.9834281942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000108 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6867683. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10156800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1804 122. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1555. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-13 for 1538 1516. Error on total polarization charges = -0.00020 SCF Done: E(RAM1) = -0.101565225892 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8956765. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.82D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.77D-06 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.31D-06 Max=1.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.66D-07 Max=1.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=3.05D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.15D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000537458 0.000001143 0.000284177 2 6 -0.000537680 -0.000001295 0.000284306 3 6 -0.000798869 0.000001246 0.000439912 4 6 -0.000937364 0.000000641 0.000518339 5 6 -0.000937372 -0.000000840 0.000518378 6 6 -0.000798788 -0.000001441 0.000439926 7 1 -0.000024328 -0.000000042 0.000031944 8 1 -0.000047005 0.000001423 0.000001244 9 1 -0.000070609 0.000000151 0.000038968 10 1 -0.000091288 0.000000470 0.000051454 11 1 -0.000091294 -0.000000490 0.000051464 12 1 -0.000070602 -0.000000169 0.000038974 13 1 -0.000024387 0.000000054 0.000031956 14 1 -0.000046987 -0.000001463 0.000001196 15 6 0.000546500 0.000006664 -0.000298567 16 6 0.001620774 -0.000011176 -0.001018086 17 6 0.001620699 0.000011391 -0.001018062 18 6 0.000546422 -0.000006521 -0.000298558 19 8 -0.000141767 0.000000067 0.000173293 20 1 0.000202589 0.000011861 -0.000109047 21 1 0.000202563 -0.000011842 -0.000109033 22 8 0.000208070 -0.000024039 -0.000027101 23 8 0.000208182 0.000024206 -0.000027075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620774 RMS 0.000435526 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.006016530 at pt 25 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 9.66956 # 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 -1.247900 0.760763 1.585985 2 6 0 -1.247797 -0.761043 1.585983 3 6 0 -1.915790 -1.409496 0.432579 4 6 0 -2.484696 -0.724471 -0.572202 5 6 0 -2.484926 0.724030 -0.572124 6 6 0 -1.916189 1.409128 0.432703 7 1 0 -1.735410 1.130368 2.530082 8 1 0 -0.181160 -1.125836 1.617412 9 1 0 -1.915730 -2.511234 0.448440 10 1 0 -2.968494 -1.231900 -1.420671 11 1 0 -2.968930 1.231396 -1.420513 12 1 0 -1.916471 2.510864 0.448679 13 1 0 -1.735441 -1.130722 2.529983 14 1 0 -0.181307 1.125706 1.617208 15 6 0 1.565056 -1.137327 -0.361923 16 6 0 0.753322 -0.675239 -1.528127 17 6 0 0.753191 0.675239 -1.528216 18 6 0 1.564833 1.137638 -0.362072 19 8 0 2.041620 0.000247 0.326844 20 1 0 0.274690 -1.378706 -2.213247 21 1 0 0.274426 1.378523 -2.213430 22 8 0 1.888859 2.215078 0.108707 23 8 0 1.889293 -2.214643 0.108995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521806 0.000000 3 C 2.546851 1.482244 0.000000 4 C 2.897128 2.487774 1.342571 0.000000 5 C 2.487773 2.897129 2.425959 1.448502 0.000000 6 C 1.482244 2.546850 2.818624 2.425959 1.342571 7 H 1.124986 2.169453 3.298934 3.691344 3.217229 8 H 2.167528 1.127731 2.119725 3.203401 3.677419 9 H 3.527884 2.191644 1.101852 2.134936 3.439836 10 H 3.996389 3.496065 2.138752 1.100656 2.186214 11 H 3.496065 3.996390 3.393724 2.186214 1.100656 12 H 2.191644 3.527884 3.920393 3.439836 2.134936 13 H 2.169457 1.124987 2.123522 3.217138 3.691192 14 H 1.127733 2.167533 3.292268 3.677264 3.203308 15 C 3.912776 3.442103 3.580726 4.076169 4.462196 16 C 3.970477 3.702637 3.392294 3.376533 3.654880 17 C 3.702692 3.970528 3.913349 3.654732 3.376670 18 C 3.442155 3.912901 4.385670 4.462095 4.076242 19 O 3.603438 3.603506 4.202338 4.671299 4.671362 20 H 4.618416 4.139278 3.435047 3.276471 3.838003 21 H 4.139403 4.618490 4.423964 3.837833 3.276625 22 O 3.759872 4.569272 5.264768 5.313432 4.670840 23 O 4.569083 3.759758 3.902772 4.670805 5.313522 6 7 8 9 10 6 C 0.000000 7 H 2.123532 0.000000 8 H 3.292401 2.887753 0.000000 9 H 3.920394 4.198454 2.508895 0.000000 10 H 3.393725 4.765422 4.124370 2.497716 0.000000 11 H 2.138752 4.139925 4.749441 4.313872 2.463296 12 H 1.101852 2.504155 4.195573 5.022098 4.313873 13 H 3.298802 2.261090 1.802387 2.504224 4.139846 14 H 2.119716 1.802387 2.251542 4.195423 4.749255 15 C 4.385765 4.939556 2.639539 3.828861 4.656497 16 C 3.913532 5.091469 3.312206 3.794934 3.764748 17 C 3.392549 4.782265 3.743241 4.602599 4.183262 18 C 3.580906 4.388190 3.477090 5.107397 5.223638 19 O 4.202428 4.516346 2.806131 4.688596 5.447314 20 H 4.424140 5.730194 3.865965 3.628379 3.341851 21 H 3.435368 5.157706 4.599426 5.197359 4.237841 22 O 3.902937 4.491656 4.209854 6.076868 6.149351 23 O 5.264807 5.494473 2.783450 3.831630 5.186883 11 12 13 14 15 11 H 0.000000 12 H 2.497716 0.000000 13 H 4.765240 4.198303 0.000000 14 H 4.124289 2.508968 2.887899 0.000000 15 C 5.223839 5.107583 4.388216 3.476789 0.000000 16 C 4.183539 4.602913 4.782223 3.743002 1.494145 17 C 3.764983 3.795356 5.091538 3.312083 2.303207 18 C 4.656619 3.829171 4.939762 2.639450 2.274965 19 O 5.447440 4.688766 4.516536 2.805904 1.412653 20 H 4.238175 5.197671 5.157553 4.599173 2.269518 21 H 3.342114 3.628919 5.730257 3.865928 3.379839 22 O 5.186931 3.831919 5.494770 2.783503 3.400729 23 O 6.149546 6.076976 4.491632 4.209515 1.219632 16 17 18 19 20 16 C 0.000000 17 C 1.350479 0.000000 18 C 2.303206 1.494145 0.000000 19 O 2.357310 2.357310 1.412653 0.000000 20 H 1.092402 2.217413 3.379838 3.387568 0.000000 21 H 2.217413 1.092402 2.269517 3.387568 2.757228 22 O 3.510356 2.518007 1.219632 2.230784 4.572995 23 O 2.518008 3.510357 3.400730 2.230784 2.949329 21 22 23 21 H 0.000000 22 O 2.949328 0.000000 23 O 4.572996 4.429721 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1107057 0.6972133 0.5839423 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.5047226863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000095 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6890737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10223148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 7.35D-15 for 1563 673. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1552. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-13 for 1636 1576. Error on total polarization charges = -0.00019 SCF Done: E(RAM1) = -0.101847981403 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9003700. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.82D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.78D-06 Max=1.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.31D-06 Max=1.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.64D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=3.02D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000485671 0.000001269 0.000253240 2 6 -0.000485899 -0.000001408 0.000253374 3 6 -0.000750515 0.000001553 0.000411430 4 6 -0.000914417 0.000000326 0.000504130 5 6 -0.000914432 -0.000000517 0.000504177 6 6 -0.000750433 -0.000001732 0.000411454 7 1 -0.000019987 -0.000000159 0.000029120 8 1 -0.000042867 0.000001299 -0.000001210 9 1 -0.000065644 0.000000100 0.000036098 10 1 -0.000090277 0.000000543 0.000051207 11 1 -0.000090283 -0.000000561 0.000051218 12 1 -0.000065637 -0.000000116 0.000036104 13 1 -0.000020048 0.000000173 0.000029133 14 1 -0.000042849 -0.000001339 -0.000001258 15 6 0.000514859 0.000006056 -0.000281267 16 6 0.001556836 -0.000010693 -0.000961420 17 6 0.001556741 0.000010881 -0.000961381 18 6 0.000514765 -0.000005928 -0.000281260 19 8 -0.000158650 0.000000063 0.000164390 20 1 0.000196092 0.000011842 -0.000101904 21 1 0.000196082 -0.000011808 -0.000101915 22 8 0.000181055 -0.000024375 -0.000021746 23 8 0.000181182 0.000024534 -0.000021716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556836 RMS 0.000415064 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 71 Maximum DWI gradient std dev = 0.006383869 at pt 71 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 9.93153 # 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 -1.253082 0.760759 1.588667 2 6 0 -1.252981 -0.761041 1.588666 3 6 0 -1.923972 -1.409488 0.437029 4 6 0 -2.494818 -0.724462 -0.566619 5 6 0 -2.495049 0.724019 -0.566540 6 6 0 -1.924370 1.409118 0.437153 7 1 0 -1.737975 1.130402 2.534089 8 1 0 -0.186217 -1.125743 1.617046 9 1 0 -1.924186 -2.511214 0.453071 10 1 0 -2.980555 -1.231868 -1.413982 11 1 0 -2.980993 1.231362 -1.413822 12 1 0 -1.924927 2.510842 0.453312 13 1 0 -1.738013 -1.130754 2.533992 14 1 0 -0.186361 1.125608 1.616835 15 6 0 1.570741 -1.137311 -0.364884 16 6 0 0.770258 -0.675221 -1.538878 17 6 0 0.770126 0.675223 -1.538967 18 6 0 1.570517 1.137623 -0.365033 19 8 0 2.040470 0.000247 0.328559 20 1 0 0.298764 -1.378732 -2.228888 21 1 0 0.298498 1.378552 -2.229071 22 8 0 1.890339 2.215040 0.108639 23 8 0 1.890774 -2.214604 0.108928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521800 0.000000 3 C 2.546829 1.482221 0.000000 4 C 2.897075 2.487720 1.342548 0.000000 5 C 2.487720 2.897076 2.425929 1.448480 0.000000 6 C 1.482221 2.546828 2.818606 2.425929 1.342548 7 H 1.124980 2.169470 3.298984 3.691574 3.217485 8 H 2.167462 1.127740 2.119608 3.202976 3.677005 9 H 3.527856 2.191620 1.101843 2.134918 3.439800 10 H 3.996327 3.496010 2.138728 1.100648 2.186177 11 H 3.496009 3.996327 3.393676 2.186176 1.100648 12 H 2.191620 3.527855 3.920364 3.439800 2.134918 13 H 2.169475 1.124982 2.123564 3.217392 3.691420 14 H 1.127741 2.167467 3.292103 3.676847 3.202880 15 C 3.923392 3.454178 3.595853 4.091444 4.476144 16 C 3.992177 3.725909 3.420852 3.407115 3.683143 17 C 3.725960 3.992231 3.938114 3.682993 3.407252 18 C 3.454226 3.923520 4.398014 4.476042 4.091516 19 O 3.607456 3.607527 4.209028 4.679251 4.679314 20 H 4.643207 4.166915 3.471111 3.315918 3.871738 21 H 4.167036 4.643281 4.452036 3.871567 3.316071 22 O 3.766498 4.574713 5.272002 5.322241 4.680880 23 O 4.574521 3.766387 3.912563 4.680845 5.322331 6 7 8 9 10 6 C 0.000000 7 H 2.123574 0.000000 8 H 3.292239 2.887751 0.000000 9 H 3.920365 4.198414 2.508965 0.000000 10 H 3.393676 4.765668 4.123919 2.497704 0.000000 11 H 2.138728 4.140204 4.748986 4.313816 2.463231 12 H 1.101843 2.504037 4.195490 5.022057 4.313817 13 H 3.298850 2.261156 1.802466 2.504109 4.140124 14 H 2.119599 1.802466 2.251350 4.195337 4.748796 15 C 4.398109 4.949158 2.648600 3.843329 4.671600 16 C 3.938297 5.112785 3.328313 3.820833 3.793950 17 C 3.421105 4.804950 3.757457 4.623950 4.209540 18 C 3.596032 4.398986 3.483902 5.118228 5.237083 19 O 4.209117 4.518657 2.808236 4.694832 5.455754 20 H 4.452214 5.755868 3.884638 3.662913 3.382244 21 H 3.471430 5.186183 4.615089 5.221541 4.269760 22 O 3.912727 4.497100 4.212862 6.083314 6.158340 23 O 5.272041 5.498936 2.788177 3.841918 5.197583 11 12 13 14 15 11 H 0.000000 12 H 2.497705 0.000000 13 H 4.765482 4.198260 0.000000 14 H 4.123837 2.509039 2.887900 0.000000 15 C 5.237286 5.118414 4.399020 3.483593 0.000000 16 C 4.209820 4.624266 4.804914 3.757210 1.494176 17 C 3.794186 3.821254 5.112857 3.328183 2.303201 18 C 4.671722 3.843638 4.949368 2.648503 2.274934 19 O 5.455880 4.695000 4.518853 2.808001 1.412638 20 H 4.270097 5.221857 5.186037 4.614830 2.269520 21 H 3.382507 3.663452 5.755932 3.884593 3.379846 22 O 5.197632 3.842207 5.499237 2.788225 3.400680 23 O 6.158536 6.083422 4.497084 4.212516 1.219623 16 17 18 19 20 16 C 0.000000 17 C 1.350443 0.000000 18 C 2.303200 1.494176 0.000000 19 O 2.357332 2.357333 1.412639 0.000000 20 H 1.092405 2.217409 3.379845 3.387574 0.000000 21 H 2.217409 1.092405 2.269519 3.387574 2.757284 22 O 3.510342 2.518039 1.219623 2.230743 4.573002 23 O 2.518039 3.510343 3.400681 2.230743 2.949332 21 22 23 21 H 0.000000 22 O 2.949332 0.000000 23 O 4.573002 4.429645 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1091540 0.6925892 0.5811314 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0356012259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000081 0.000000 -0.000013 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6871333. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10167843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 1798 167. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1345. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-14 for 1410 1391. Error on total polarization charges = -0.00019 SCF Done: E(RAM1) = -0.102117677507 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8964473. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.81D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.78D-06 Max=1.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.63D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=3.00D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000437724 0.000001433 0.000224334 2 6 -0.000437959 -0.000001559 0.000224471 3 6 -0.000705460 0.000002071 0.000384381 4 6 -0.000890732 0.000000320 0.000490356 5 6 -0.000890750 -0.000000503 0.000490409 6 6 -0.000705377 -0.000002239 0.000384401 7 1 -0.000015928 -0.000000281 0.000026447 8 1 -0.000039087 0.000001217 -0.000003522 9 1 -0.000061063 0.000000126 0.000033424 10 1 -0.000088926 0.000000601 0.000050884 11 1 -0.000088933 -0.000000619 0.000050896 12 1 -0.000061057 -0.000000141 0.000033432 13 1 -0.000015992 0.000000296 0.000026461 14 1 -0.000039068 -0.000001258 -0.000003572 15 6 0.000484637 0.000005772 -0.000264937 16 6 0.001495420 -0.000010815 -0.000907425 17 6 0.001495337 0.000010993 -0.000907402 18 6 0.000484548 -0.000005650 -0.000264938 19 8 -0.000173174 0.000000061 0.000155797 20 1 0.000189725 0.000011580 -0.000095164 21 1 0.000189711 -0.000011552 -0.000095162 22 8 0.000155854 -0.000024320 -0.000016802 23 8 0.000155995 0.000024468 -0.000016769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495420 RMS 0.000395680 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 = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.006805224 at pt 71 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 10.19350 # 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 -1.257966 0.760756 1.591148 2 6 0 -1.257868 -0.761039 1.591150 3 6 0 -1.932032 -1.409479 0.441390 4 6 0 -2.505151 -0.724451 -0.560934 5 6 0 -2.505382 0.724006 -0.560854 6 6 0 -1.932429 1.409107 0.441515 7 1 0 -1.740123 1.130429 2.537953 8 1 0 -0.190990 -1.125660 1.616362 9 1 0 -1.932427 -2.511195 0.457562 10 1 0 -2.993034 -1.231841 -1.407063 11 1 0 -2.993473 1.231332 -1.406902 12 1 0 -1.933167 2.510821 0.457803 13 1 0 -1.740170 -1.130779 2.537857 14 1 0 -0.191130 1.125519 1.616145 15 6 0 1.576355 -1.137296 -0.367795 16 6 0 0.787303 -0.675204 -1.549540 17 6 0 0.787170 0.675208 -1.549628 18 6 0 1.576130 1.137609 -0.367944 19 8 0 2.039147 0.000248 0.330292 20 1 0 0.323070 -1.378770 -2.244406 21 1 0 0.322802 1.378592 -2.244588 22 8 0 1.891675 2.215006 0.108613 23 8 0 1.892112 -2.214568 0.108902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521794 0.000000 3 C 2.546808 1.482201 0.000000 4 C 2.897028 2.487673 1.342528 0.000000 5 C 2.487672 2.897028 2.425899 1.448458 0.000000 6 C 1.482201 2.546807 2.818586 2.425899 1.342528 7 H 1.124977 2.169484 3.299021 3.691741 3.217672 8 H 2.167403 1.127746 2.119514 3.202643 3.676676 9 H 3.527829 2.191598 1.101835 2.134900 3.439764 10 H 3.996270 3.495960 2.138705 1.100640 2.186141 11 H 3.495959 3.996271 3.393630 2.186140 1.100640 12 H 2.191598 3.527829 3.920335 3.439765 2.134900 13 H 2.169488 1.124978 2.123595 3.217577 3.691583 14 H 1.127748 2.167408 3.291961 3.676514 3.202546 15 C 3.933628 3.465812 3.610768 4.106876 4.490244 16 C 4.013605 3.748869 3.449311 3.438025 3.711747 17 C 3.748917 4.013661 3.962845 3.711596 3.438162 18 C 3.465856 3.933758 4.410202 4.490141 4.106948 19 O 3.610967 3.611043 4.215441 4.687230 4.687293 20 H 4.667839 4.194335 3.507126 3.355749 3.905914 21 H 4.194452 4.667915 4.480190 3.905740 3.355901 22 O 3.772664 4.579779 5.279050 5.331115 4.690989 23 O 4.579585 3.772556 3.922091 4.690954 5.331206 6 7 8 9 10 6 C 0.000000 7 H 2.123605 0.000000 8 H 3.292099 2.887746 0.000000 9 H 3.920335 4.198386 2.509010 0.000000 10 H 3.393631 4.765843 4.123569 2.497691 0.000000 11 H 2.138705 4.140404 4.748625 4.313763 2.463173 12 H 1.101835 2.503952 4.195406 5.022017 4.313764 13 H 3.298884 2.261208 1.802536 2.504025 4.140323 14 H 2.119505 1.802535 2.251179 4.195250 4.748431 15 C 4.410297 4.958324 2.657164 3.857507 4.687038 16 C 3.963028 5.133789 3.344084 3.846589 3.823753 17 C 3.449562 4.827293 3.771394 4.645232 4.236402 18 C 3.610945 4.409288 3.490354 5.128860 5.250840 19 O 4.215528 4.520394 2.809832 4.700739 5.464366 20 H 4.480370 5.781333 3.903057 3.697335 3.423343 21 H 3.507442 5.214398 4.630572 5.245772 4.302392 22 O 3.922253 4.501995 4.215548 6.089540 6.167528 23 O 5.279088 5.502947 2.792396 3.851837 5.208508 11 12 13 14 15 11 H 0.000000 12 H 2.497692 0.000000 13 H 4.765654 4.198229 0.000000 14 H 4.123485 2.509086 2.887899 0.000000 15 C 5.251044 5.129046 4.409330 3.490036 0.000000 16 C 4.236684 4.645550 4.827264 3.771139 1.494206 17 C 3.823991 3.847010 5.133865 3.343945 2.303196 18 C 4.687162 3.857814 4.958538 2.657058 2.274905 19 O 5.464492 4.700906 4.520597 2.809589 1.412625 20 H 4.302733 5.246090 5.214259 4.630305 2.269516 21 H 3.423607 3.697872 5.781399 3.903003 3.379858 22 O 5.208557 3.852124 5.503253 2.792438 3.400635 23 O 6.167725 6.089647 4.501988 4.215194 1.219614 16 17 18 19 20 16 C 0.000000 17 C 1.350412 0.000000 18 C 2.303196 1.494206 0.000000 19 O 2.357354 2.357354 1.412625 0.000000 20 H 1.092409 2.217416 3.379857 3.387578 0.000000 21 H 2.217416 1.092409 2.269515 3.387578 2.757363 22 O 3.510331 2.518069 1.219614 2.230704 4.573013 23 O 2.518070 3.510331 3.400635 2.230705 2.949324 21 22 23 21 H 0.000000 22 O 2.949323 0.000000 23 O 4.573014 4.429574 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1076773 0.6880524 0.5783460 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.5762077011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000067 0.000000 -0.000019 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6913699. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10289712. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 6.41D-15 for 1648 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-14 for 1415 1396. Error on total polarization charges = -0.00019 SCF Done: E(RAM1) = -0.102374931341 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9050700. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.81D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.79D-06 Max=1.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.62D-07 Max=1.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.98D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000393099 0.000001619 0.000197036 2 6 -0.000393346 -0.000001735 0.000197180 3 6 -0.000663255 0.000002758 0.000358977 4 6 -0.000865568 -0.000001185 0.000475970 5 6 -0.000865567 0.000001019 0.000476011 6 6 -0.000663174 -0.000002916 0.000359003 7 1 -0.000012131 -0.000000387 0.000023881 8 1 -0.000035602 0.000001170 -0.000005705 9 1 -0.000056804 0.000000157 0.000030909 10 1 -0.000087427 0.000000676 0.000050506 11 1 -0.000087435 -0.000000693 0.000050520 12 1 -0.000056798 -0.000000170 0.000030916 13 1 -0.000012198 0.000000404 0.000023897 14 1 -0.000035584 -0.000001212 -0.000005757 15 6 0.000455385 0.000005864 -0.000249130 16 6 0.001437463 -0.000011054 -0.000856134 17 6 0.001437389 0.000011224 -0.000856111 18 6 0.000455292 -0.000005745 -0.000249136 19 8 -0.000186007 0.000000055 0.000147345 20 1 0.000181917 0.000012377 -0.000087874 21 1 0.000181882 -0.000012363 -0.000087861 22 8 0.000132259 -0.000024279 -0.000012239 23 8 0.000132410 0.000024418 -0.000012202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437463 RMS 0.000377269 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 = 0.000000017 at pt 13 Maximum DWI gradient std dev = 0.007299559 at pt 71 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 10.45547 # 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 -1.262559 0.760752 1.593429 2 6 0 -1.262464 -0.761037 1.593432 3 6 0 -1.939985 -1.409470 0.445668 4 6 0 -2.515676 -0.724443 -0.555157 5 6 0 -2.515907 0.723996 -0.555077 6 6 0 -1.940380 1.409096 0.445793 7 1 0 -1.741848 1.130452 2.541677 8 1 0 -0.195483 -1.125585 1.615345 9 1 0 -1.940480 -2.511177 0.461925 10 1 0 -3.005907 -1.231817 -1.399927 11 1 0 -3.006348 1.231307 -1.399763 12 1 0 -1.941219 2.510801 0.462168 13 1 0 -1.741905 -1.130798 2.541581 14 1 0 -0.195619 1.125439 1.615120 15 6 0 1.581904 -1.137283 -0.370660 16 6 0 0.804461 -0.675189 -1.560106 17 6 0 0.804327 0.675195 -1.560194 18 6 0 1.581678 1.137598 -0.370808 19 8 0 2.037651 0.000248 0.332044 20 1 0 0.347503 -1.378797 -2.259741 21 1 0 0.347232 1.378620 -2.259922 22 8 0 1.892869 2.214974 0.108630 23 8 0 1.893307 -2.214535 0.108919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521789 0.000000 3 C 2.546787 1.482182 0.000000 4 C 2.896987 2.487633 1.342510 0.000000 5 C 2.487632 2.896987 2.425872 1.448439 0.000000 6 C 1.482181 2.546787 2.818565 2.425872 1.342510 7 H 1.124976 2.169494 3.299047 3.691859 3.217804 8 H 2.167348 1.127751 2.119438 3.202388 3.676418 9 H 3.527803 2.191576 1.101828 2.134883 3.439732 10 H 3.996220 3.495916 2.138685 1.100632 2.186110 11 H 3.495915 3.996221 3.393589 2.186109 1.100632 12 H 2.191576 3.527803 3.920306 3.439732 2.134883 13 H 2.169499 1.124977 2.123616 3.217707 3.691698 14 H 1.127753 2.167353 3.291837 3.676252 3.202288 15 C 3.943495 3.477017 3.625490 4.122456 4.504490 16 C 4.034759 3.771519 3.477683 3.469244 3.740674 17 C 3.771561 4.034817 3.987550 3.740522 3.469380 18 C 3.477057 3.943628 4.422250 4.504386 4.122527 19 O 3.613978 3.614058 4.221587 4.695220 4.695283 20 H 4.692216 4.221442 3.542990 3.395818 3.940398 21 H 4.221552 4.692291 4.508328 3.940221 3.395967 22 O 3.778374 4.584474 5.285920 5.340042 4.701152 23 O 4.584277 3.778271 3.931368 4.701117 5.340134 6 7 8 9 10 6 C 0.000000 7 H 2.123626 0.000000 8 H 3.291979 2.887739 0.000000 9 H 3.920306 4.198366 2.509035 0.000000 10 H 3.393590 4.765963 4.123304 2.497677 0.000000 11 H 2.138685 4.140541 4.748345 4.313716 2.463124 12 H 1.101827 2.503892 4.195321 5.021978 4.313717 13 H 3.298906 2.261250 1.802598 2.503966 4.140458 14 H 2.119429 1.802598 2.251024 4.195161 4.748145 15 C 4.422344 4.967057 2.665231 3.871431 4.702802 16 C 3.987734 5.154479 3.359499 3.872230 3.854140 17 C 3.477932 4.849290 3.785033 4.666465 4.263832 18 C 3.625665 4.419101 3.496442 5.139320 5.264898 19 O 4.221673 4.521554 2.810916 4.706342 5.473133 20 H 4.508511 5.806491 3.921128 3.731571 3.465003 21 H 3.543302 5.242251 4.645781 5.269972 4.335611 22 O 3.931528 4.506337 4.217907 6.095563 6.176902 23 O 5.285957 5.506506 2.796101 3.861416 5.219641 11 12 13 14 15 11 H 0.000000 12 H 2.497677 0.000000 13 H 4.765769 4.198206 0.000000 14 H 4.123218 2.509113 2.887895 0.000000 15 C 5.265105 5.139506 4.419151 3.496115 0.000000 16 C 4.264117 4.666785 4.849267 3.784770 1.494233 17 C 3.854379 3.872651 5.154558 3.359350 2.303192 18 C 4.702926 3.871736 4.967277 2.665116 2.274882 19 O 5.473261 4.706508 4.521765 2.810664 1.412613 20 H 4.335956 5.270295 5.242120 4.645506 2.269516 21 H 3.465266 3.732106 5.806557 3.921063 3.379867 22 O 5.219690 3.861701 5.506816 2.796137 3.400595 23 O 6.177100 6.095669 4.506340 4.217545 1.219606 16 17 18 19 20 16 C 0.000000 17 C 1.350384 0.000000 18 C 2.303192 1.494232 0.000000 19 O 2.357373 2.357373 1.412614 0.000000 20 H 1.092412 2.217416 3.379866 3.387582 0.000000 21 H 2.217416 1.092412 2.269515 3.387583 2.757417 22 O 3.510321 2.518098 1.219606 2.230669 4.573021 23 O 2.518098 3.510321 3.400595 2.230669 2.949325 21 22 23 21 H 0.000000 22 O 2.949325 0.000000 23 O 4.573021 4.429509 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1062758 0.6836012 0.5755861 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.1266034470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000054 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6975543. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10468272. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 1332 510. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1042. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-14 for 1820 1775. Error on total polarization charges = -0.00020 SCF Done: E(RAM1) = -0.102619760770 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9176916. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.81D-05 Max=5.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.79D-06 Max=1.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.29D-06 Max=1.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.61D-07 Max=1.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.95D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.00D-09 Max=3.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000351538 0.000001846 0.000171246 2 6 -0.000351794 -0.000001951 0.000171395 3 6 -0.000623128 0.000003505 0.000334599 4 6 -0.000834710 -0.000002027 0.000459017 5 6 -0.000834720 0.000001870 0.000459071 6 6 -0.000623041 -0.000003651 0.000334627 7 1 -0.000008576 -0.000000493 0.000021392 8 1 -0.000032410 0.000001158 -0.000007732 9 1 -0.000052915 0.000000212 0.000028604 10 1 -0.000085280 0.000000767 0.000049767 11 1 -0.000085286 -0.000000783 0.000049781 12 1 -0.000052908 -0.000000224 0.000028612 13 1 -0.000008645 0.000000511 0.000021409 14 1 -0.000032392 -0.000001200 -0.000007786 15 6 0.000427867 0.000005546 -0.000233708 16 6 0.001377317 -0.000011062 -0.000803890 17 6 0.001377226 0.000011201 -0.000803864 18 6 0.000427757 -0.000005435 -0.000233708 19 8 -0.000196919 0.000000052 0.000138356 20 1 0.000171720 0.000012538 -0.000080281 21 1 0.000171702 -0.000012512 -0.000080288 22 8 0.000110251 -0.000024476 -0.000008332 23 8 0.000110422 0.000024607 -0.000008285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377317 RMS 0.000358520 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 = 0.000000020 at pt 13 Maximum DWI gradient std dev = 0.007657627 at pt 36 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 10.71744 # 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 -1.266887 0.760748 1.595519 2 6 0 -1.266796 -0.761034 1.595524 3 6 0 -1.947859 -1.409460 0.449877 4 6 0 -2.526358 -0.724435 -0.549307 5 6 0 -2.526589 0.723986 -0.549227 6 6 0 -1.948253 1.409084 0.450002 7 1 0 -1.743162 1.130470 2.545275 8 1 0 -0.199722 -1.125515 1.613987 9 1 0 -1.948416 -2.511159 0.466199 10 1 0 -3.019116 -1.231797 -1.392603 11 1 0 -3.019558 1.231284 -1.392438 12 1 0 -1.949154 2.510782 0.466443 13 1 0 -1.743228 -1.130813 2.545180 14 1 0 -0.199854 1.125363 1.613753 15 6 0 1.587408 -1.137273 -0.373488 16 6 0 0.821729 -0.675175 -1.570571 17 6 0 0.821594 0.675183 -1.570659 18 6 0 1.587181 1.137589 -0.373637 19 8 0 2.035986 0.000249 0.333810 20 1 0 0.371956 -1.378807 -2.274828 21 1 0 0.371682 1.378632 -2.275008 22 8 0 1.893927 2.214945 0.108683 23 8 0 1.894368 -2.214505 0.108973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521783 0.000000 3 C 2.546767 1.482163 0.000000 4 C 2.896949 2.487596 1.342494 0.000000 5 C 2.487596 2.896950 2.425846 1.448422 0.000000 6 C 1.482163 2.546766 2.818544 2.425846 1.342494 7 H 1.124975 2.169503 3.299066 3.691952 3.217907 8 H 2.167296 1.127756 2.119376 3.202177 3.676201 9 H 3.527779 2.191556 1.101821 2.134866 3.439701 10 H 3.996175 3.495875 2.138665 1.100624 2.186082 11 H 3.495875 3.996176 3.393551 2.186082 1.100624 12 H 2.191556 3.527778 3.920277 3.439701 2.134866 13 H 2.169508 1.124976 2.123632 3.217808 3.691787 14 H 1.127758 2.167301 3.291726 3.676031 3.202075 15 C 3.953034 3.487843 3.640073 4.138166 4.518866 16 C 4.055652 3.793872 3.505995 3.500727 3.769885 17 C 3.793910 4.055712 4.012252 3.769731 3.500862 18 C 3.487877 3.953170 4.434201 4.518761 4.138237 19 O 3.616523 3.616607 4.227501 4.703195 4.703259 20 H 4.716257 4.248149 3.578616 3.435964 3.975047 21 H 4.248255 4.716333 4.536378 3.974867 3.436111 22 O 3.783664 4.588825 5.292640 5.349002 4.711345 23 O 4.588625 3.783565 3.940434 4.711311 5.349095 6 7 8 9 10 6 C 0.000000 7 H 2.123642 0.000000 8 H 3.291871 2.887728 0.000000 9 H 3.920277 4.198351 2.509054 0.000000 10 H 3.393552 4.766052 4.123088 2.497661 0.000000 11 H 2.138665 4.140644 4.748111 4.313671 2.463082 12 H 1.101821 2.503844 4.195238 5.021941 4.313672 13 H 3.298922 2.261284 1.802654 2.503921 4.140558 14 H 2.119367 1.802653 2.250879 4.195074 4.747907 15 C 4.434296 4.975393 2.672832 3.885188 4.718856 16 C 4.012438 5.174863 3.374548 3.897816 3.885047 17 C 3.506242 4.870951 3.798363 4.687699 4.291775 18 C 3.640246 4.428462 3.502187 5.149673 5.279229 19 O 4.227586 4.522160 2.811510 4.711704 5.482016 20 H 4.536563 5.831259 3.938762 3.765578 3.507036 21 H 3.578925 5.269656 4.660637 5.294105 4.369267 22 O 3.940592 4.510153 4.219950 6.101432 6.186428 23 O 5.292678 5.509632 2.799317 3.870736 5.230944 11 12 13 14 15 11 H 0.000000 12 H 2.497662 0.000000 13 H 4.765853 4.198187 0.000000 14 H 4.123000 2.509134 2.887888 0.000000 15 C 5.279437 5.149860 4.428522 3.501851 0.000000 16 C 4.292063 4.688020 4.870936 3.798090 1.494258 17 C 3.885287 3.898236 5.174946 3.374388 2.303190 18 C 4.718980 3.885493 4.975618 2.672707 2.274863 19 O 5.482144 4.711868 4.522380 2.811248 1.412604 20 H 4.369617 5.294432 5.269533 4.660353 2.269528 21 H 3.507299 3.766111 5.831327 3.938688 3.379874 22 O 5.230993 3.871018 5.509947 2.799347 3.400560 23 O 6.186628 6.101539 4.510166 4.219579 1.219598 16 17 18 19 20 16 C 0.000000 17 C 1.350358 0.000000 18 C 2.303190 1.494257 0.000000 19 O 2.357389 2.357389 1.412604 0.000000 20 H 1.092415 2.217409 3.379874 3.387592 0.000000 21 H 2.217409 1.092415 2.269527 3.387592 2.757439 22 O 3.510313 2.518125 1.219598 2.230637 4.573026 23 O 2.518125 3.510313 3.400560 2.230637 2.949345 21 22 23 21 H 0.000000 22 O 2.949345 0.000000 23 O 4.573027 4.429449 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1049481 0.6792302 0.5728492 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6863898167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000045 0.000000 -0.000028 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6998641. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10535628. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 8.46D-15 for 1658 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 5.14D-14 for 1786 1781. Error on total polarization charges = -0.00020 SCF Done: E(RAM1) = -0.102851665286 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9224408. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.80D-05 Max=5.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.80D-06 Max=1.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.29D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.60D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.93D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.97D-09 Max=3.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000312885 0.000002095 0.000147437 2 6 -0.000313154 -0.000002191 0.000147592 3 6 -0.000583544 0.000003828 0.000310880 4 6 -0.000799611 -0.000002051 0.000440496 5 6 -0.000799630 0.000001903 0.000440563 6 6 -0.000583459 -0.000003961 0.000310911 7 1 -0.000005348 -0.000000585 0.000018961 8 1 -0.000029507 0.000001166 -0.000009481 9 1 -0.000049329 0.000000229 0.000026518 10 1 -0.000082232 0.000000875 0.000048513 11 1 -0.000082242 -0.000000890 0.000048531 12 1 -0.000049323 -0.000000241 0.000026528 13 1 -0.000005419 0.000000604 0.000018980 14 1 -0.000029490 -0.000001210 -0.000009535 15 6 0.000401089 0.000005288 -0.000218750 16 6 0.001309114 -0.000010830 -0.000747620 17 6 0.001309026 0.000010961 -0.000747606 18 6 0.000400980 -0.000005194 -0.000218766 19 8 -0.000204491 0.000000054 0.000127159 20 1 0.000164262 0.000011938 -0.000074758 21 1 0.000164250 -0.000011915 -0.000074765 22 8 0.000090376 -0.000024934 -0.000005920 23 8 0.000090567 0.000025061 -0.000005866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309114 RMS 0.000338622 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 = 0.000000012 at pt 36 Maximum DWI gradient std dev = 0.007953191 at pt 72 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 10.97941 # 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 -1.270957 0.760745 1.597421 2 6 0 -1.270870 -0.761033 1.597428 3 6 0 -1.955657 -1.409453 0.454023 4 6 0 -2.537178 -0.724428 -0.543384 5 6 0 -2.537410 0.723977 -0.543303 6 6 0 -1.956051 1.409075 0.454149 7 1 0 -1.744065 1.130487 2.548751 8 1 0 -0.203714 -1.125449 1.612287 9 1 0 -1.956245 -2.511145 0.470393 10 1 0 -3.032621 -1.231777 -1.385104 11 1 0 -3.033064 1.231262 -1.384937 12 1 0 -1.956983 2.510766 0.470639 13 1 0 -1.744144 -1.130826 2.548657 14 1 0 -0.203840 1.125291 1.612044 15 6 0 1.592855 -1.137265 -0.376275 16 6 0 0.839091 -0.675164 -1.580924 17 6 0 0.838956 0.675173 -1.581012 18 6 0 1.592626 1.137582 -0.376424 19 8 0 2.034158 0.000250 0.335579 20 1 0 0.396562 -1.378809 -2.289751 21 1 0 0.396286 1.378637 -2.289931 22 8 0 1.894854 2.214917 0.108766 23 8 0 1.895297 -2.214476 0.109056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521777 0.000000 3 C 2.546749 1.482146 0.000000 4 C 2.896912 2.487560 1.342478 0.000000 5 C 2.487559 2.896913 2.425823 1.448405 0.000000 6 C 1.482146 2.546749 2.818528 2.425823 1.342478 7 H 1.124975 2.169510 3.299083 3.692023 3.217987 8 H 2.167247 1.127760 2.119325 3.201998 3.676015 9 H 3.527758 2.191538 1.101814 2.134850 3.439672 10 H 3.996130 3.495836 2.138647 1.100618 2.186055 11 H 3.495835 3.996131 3.393516 2.186055 1.100618 12 H 2.191538 3.527757 3.920254 3.439672 2.134851 13 H 2.169515 1.124976 2.123644 3.217885 3.691853 14 H 1.127762 2.167252 3.291626 3.675840 3.201893 15 C 3.962239 3.498281 3.654507 4.153978 4.533344 16 C 4.076274 3.815918 3.534234 3.532437 3.799344 17 C 3.815951 4.076337 4.036941 3.799188 3.532572 18 C 3.498311 3.962378 4.446048 4.533237 4.154048 19 O 3.618617 3.618705 4.233192 4.711141 4.711205 20 H 4.740086 4.274592 3.614162 3.476326 4.009985 21 H 4.274692 4.740164 4.564468 4.009803 3.476473 22 O 3.788545 4.592842 5.299217 5.357981 4.721553 23 O 4.592639 3.788451 3.949293 4.721521 5.358075 6 7 8 9 10 6 C 0.000000 7 H 2.123654 0.000000 8 H 3.291776 2.887714 0.000000 9 H 3.920254 4.198341 2.509072 0.000000 10 H 3.393517 4.766118 4.122909 2.497647 0.000000 11 H 2.138647 4.140721 4.747911 4.313629 2.463039 12 H 1.101814 2.503808 4.195161 5.021911 4.313630 13 H 3.298934 2.261312 1.802704 2.503886 4.140633 14 H 2.119315 1.802704 2.250741 4.194992 4.747701 15 C 4.446143 4.983323 2.679959 3.898783 4.735155 16 C 4.037127 5.194928 3.389217 3.923345 3.916417 17 C 3.534480 4.892264 3.811372 4.708931 4.320178 18 C 3.654678 4.437365 3.507581 5.159922 5.293790 19 O 4.233275 4.522227 2.811628 4.716842 5.490983 20 H 4.564655 5.855762 3.956061 3.799511 3.549549 21 H 3.614469 5.296747 4.675228 5.318289 4.403450 22 O 3.949448 4.513452 4.221684 6.107160 6.196076 23 O 5.299254 5.512335 2.802057 3.879814 5.242384 11 12 13 14 15 11 H 0.000000 12 H 2.497647 0.000000 13 H 4.765914 4.198172 0.000000 14 H 4.122818 2.509154 2.887879 0.000000 15 C 5.294001 5.160110 4.437435 3.507233 0.000000 16 C 4.320470 4.709255 4.892256 3.811087 1.494280 17 C 3.916659 3.923766 5.195016 3.389046 2.303190 18 C 4.735281 3.899086 4.983554 2.679822 2.274847 19 O 5.491112 4.717005 4.522456 2.811355 1.412595 20 H 4.403805 5.318620 5.296631 4.674933 2.269548 21 H 3.549814 3.800044 5.855833 3.955976 3.379884 22 O 5.242433 3.880094 5.512655 2.802079 3.400528 23 O 6.196279 6.107267 4.513477 4.221302 1.219591 16 17 18 19 20 16 C 0.000000 17 C 1.350336 0.000000 18 C 2.303189 1.494280 0.000000 19 O 2.357404 2.357404 1.412596 0.000000 20 H 1.092422 2.217401 3.379884 3.387607 0.000000 21 H 2.217400 1.092422 2.269547 3.387607 2.757446 22 O 3.510307 2.518151 1.219591 2.230606 4.573033 23 O 2.518151 3.510307 3.400529 2.230606 2.949376 21 22 23 21 H 0.000000 22 O 2.949376 0.000000 23 O 4.573033 4.429393 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1036931 0.6749396 0.5701365 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.2554633037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000033 0.000000 -0.000032 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7037715. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10648368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1542. Iteration 1 A*A^-1 deviation from orthogonality is 6.26D-15 for 1337 511. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 278. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-13 for 1796 1791. Error on total polarization charges = -0.00021 SCF Done: E(RAM1) = -0.103070619088 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9304115. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.80D-05 Max=5.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.80D-06 Max=1.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.28D-06 Max=1.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=1.59D-07 Max=1.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.91D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.93D-09 Max=3.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000276989 0.000002357 0.000125787 2 6 -0.000277258 -0.000002445 0.000125943 3 6 -0.000544975 0.000004291 0.000288742 4 6 -0.000763555 -0.000002453 0.000421318 5 6 -0.000763575 0.000002317 0.000421379 6 6 -0.000544914 -0.000004417 0.000288790 7 1 -0.000002425 -0.000000667 0.000016648 8 1 -0.000026853 0.000001181 -0.000010976 9 1 -0.000045899 0.000000212 0.000024580 10 1 -0.000079001 0.000000996 0.000047212 11 1 -0.000079007 -0.000001011 0.000047230 12 1 -0.000045894 -0.000000223 0.000024591 13 1 -0.000002503 0.000000686 0.000016668 14 1 -0.000026838 -0.000001226 -0.000011036 15 6 0.000373784 0.000004983 -0.000204225 16 6 0.001241390 -0.000010801 -0.000694281 17 6 0.001241330 0.000010918 -0.000694303 18 6 0.000373692 -0.000004885 -0.000204243 19 8 -0.000210272 0.000000050 0.000115682 20 1 0.000157618 0.000012056 -0.000068324 21 1 0.000157601 -0.000012039 -0.000068316 22 8 0.000072171 -0.000025204 -0.000004468 23 8 0.000072372 0.000025322 -0.000004399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241390 RMS 0.000319183 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.008646345 at pt 72 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 11.24138 # 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 -1.274763 0.760742 1.599136 2 6 0 -1.274679 -0.761031 1.599146 3 6 0 -1.963373 -1.409447 0.458108 4 6 0 -2.548128 -0.724421 -0.537387 5 6 0 -2.548360 0.723968 -0.537304 6 6 0 -1.963766 1.409068 0.458234 7 1 0 -1.744553 1.130501 2.552103 8 1 0 -0.207452 -1.125387 1.610246 9 1 0 -1.963963 -2.511133 0.474511 10 1 0 -3.046411 -1.231757 -1.377429 11 1 0 -3.046856 1.231240 -1.377258 12 1 0 -1.964700 2.510751 0.474758 13 1 0 -1.744644 -1.130836 2.552010 14 1 0 -0.207574 1.125222 1.609992 15 6 0 1.598232 -1.137258 -0.379019 16 6 0 0.856543 -0.675153 -1.591163 17 6 0 0.856406 0.675164 -1.591251 18 6 0 1.598002 1.137577 -0.379168 19 8 0 2.032162 0.000250 0.337351 20 1 0 0.421362 -1.378811 -2.304523 21 1 0 0.421084 1.378639 -2.304704 22 8 0 1.895645 2.214892 0.108872 23 8 0 1.896090 -2.214450 0.109164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521773 0.000000 3 C 2.546733 1.482130 0.000000 4 C 2.896877 2.487526 1.342464 0.000000 5 C 2.487525 2.896878 2.425801 1.448389 0.000000 6 C 1.482130 2.546733 2.818514 2.425802 1.342464 7 H 1.124976 2.169516 3.299095 3.692074 3.218045 8 H 2.167200 1.127764 2.119285 3.201853 3.675858 9 H 3.527739 2.191523 1.101808 2.134836 3.439646 10 H 3.996089 3.495799 2.138630 1.100611 2.186029 11 H 3.495798 3.996090 3.393483 2.186029 1.100611 12 H 2.191523 3.527738 3.920234 3.439646 2.134836 13 H 2.169521 1.124977 2.123651 3.217939 3.691899 14 H 1.127766 2.167206 3.291537 3.675678 3.201745 15 C 3.971095 3.508319 3.668773 4.169870 4.547906 16 C 4.096616 3.837649 3.562390 3.564359 3.829037 17 C 3.837678 4.096683 4.061604 3.828880 3.564494 18 C 3.508342 3.971238 4.457774 4.547798 4.169940 19 O 3.620248 3.620341 4.238646 4.719043 4.719107 20 H 4.763725 4.300795 3.649661 3.516940 4.045243 21 H 4.300890 4.763805 4.592623 4.045058 3.517086 22 O 3.793010 4.596519 5.305640 5.366967 4.731763 23 O 4.596312 3.792921 3.957934 4.731732 5.367062 6 7 8 9 10 6 C 0.000000 7 H 2.123662 0.000000 8 H 3.291691 2.887698 0.000000 9 H 3.920234 4.198335 2.509086 0.000000 10 H 3.393484 4.766163 4.122766 2.497634 0.000000 11 H 2.138630 4.140775 4.747745 4.313590 2.462997 12 H 1.101808 2.503780 4.195087 5.021884 4.313591 13 H 3.298943 2.261336 1.802750 2.503861 4.140685 14 H 2.119275 1.802750 2.250609 4.194913 4.747529 15 C 4.457869 4.990833 2.686598 3.912196 4.751680 16 C 4.061791 5.214665 3.403500 3.948808 3.948232 17 C 3.562636 4.913217 3.824050 4.730152 4.349028 18 C 3.668942 4.445793 3.512611 5.170053 5.308563 19 O 4.238728 4.521744 2.811262 4.721744 5.500019 20 H 4.592812 5.880021 3.973040 3.833401 3.592573 21 H 3.649967 5.323544 4.689567 5.342547 4.438190 22 O 3.958088 4.516229 4.223104 6.112739 6.205836 23 O 5.305677 5.514610 2.804317 3.888638 5.253946 11 12 13 14 15 11 H 0.000000 12 H 2.497634 0.000000 13 H 4.765953 4.198161 0.000000 14 H 4.122672 2.509171 2.887868 0.000000 15 C 5.308777 5.170241 4.445873 3.512252 0.000000 16 C 4.349323 4.730479 4.913217 3.823753 1.494302 17 C 3.948477 3.949230 5.214759 3.403316 2.303190 18 C 4.751806 3.912499 4.991070 2.686450 2.274835 19 O 5.500149 4.721907 4.521983 2.810977 1.412588 20 H 4.438550 5.342882 5.323438 4.689261 2.269568 21 H 3.592839 3.833934 5.880095 3.972943 3.379894 22 O 5.253996 3.888916 5.514936 2.804330 3.400501 23 O 6.206041 6.112846 4.516266 4.222711 1.219583 16 17 18 19 20 16 C 0.000000 17 C 1.350317 0.000000 18 C 2.303190 1.494301 0.000000 19 O 2.357417 2.357417 1.412588 0.000000 20 H 1.092428 2.217393 3.379893 3.387622 0.000000 21 H 2.217392 1.092428 2.269567 3.387622 2.757450 22 O 3.510301 2.518174 1.219583 2.230578 4.573039 23 O 2.518174 3.510302 3.400501 2.230579 2.949406 21 22 23 21 H 0.000000 22 O 2.949406 0.000000 23 O 4.573039 4.429342 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1025108 0.6707312 0.5674505 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8340411768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000019 0.000000 -0.000037 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7037535. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10648368. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1267 28. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 340. Iteration 1 A^-1*A deviation from orthogonality is 5.37D-12 for 1517 1513. Error on total polarization charges = -0.00021 SCF Done: E(RAM1) = -0.103277194578 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9304021. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.80D-05 Max=5.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.80D-06 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.28D-06 Max=1.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-07 Max=1.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.89D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.97D-09 Max=3.78D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000243794 0.000002642 0.000105905 2 6 -0.000244074 -0.000002721 0.000106068 3 6 -0.000508602 0.000004914 0.000268031 4 6 -0.000729259 -0.000002955 0.000403535 5 6 -0.000729297 0.000002824 0.000403612 6 6 -0.000508562 -0.000005032 0.000268092 7 1 0.000000257 -0.000000755 0.000014450 8 1 -0.000024446 0.000001209 -0.000012312 9 1 -0.000042639 0.000000235 0.000022753 10 1 -0.000075770 0.000001121 0.000045989 11 1 -0.000075781 -0.000001136 0.000046009 12 1 -0.000042639 -0.000000245 0.000022766 13 1 0.000000174 0.000000775 0.000014472 14 1 -0.000024434 -0.000001254 -0.000012371 15 6 0.000347543 0.000004855 -0.000190341 16 6 0.001177939 -0.000010585 -0.000644800 17 6 0.001177901 0.000010691 -0.000644826 18 6 0.000347459 -0.000004759 -0.000190366 19 8 -0.000215241 0.000000046 0.000104751 20 1 0.000151212 0.000012043 -0.000062500 21 1 0.000151201 -0.000012022 -0.000062506 22 8 0.000055325 -0.000025218 -0.000003245 23 8 0.000055529 0.000025329 -0.000003168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177939 RMS 0.000301054 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 = 0.000000033 at pt 41 Maximum DWI gradient std dev = 0.009331572 at pt 72 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 11.50335 # 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 -1.278292 0.760739 1.600657 2 6 0 -1.278212 -0.761029 1.600669 3 6 0 -1.970994 -1.409441 0.462126 4 6 0 -2.559208 -0.724414 -0.531310 5 6 0 -2.559441 0.723959 -0.531226 6 6 0 -1.971386 1.409060 0.462253 7 1 0 -1.744611 1.130513 2.555323 8 1 0 -0.210928 -1.125328 1.607854 9 1 0 -1.971549 -2.511121 0.478543 10 1 0 -3.060485 -1.231739 -1.369569 11 1 0 -3.060933 1.231219 -1.369395 12 1 0 -1.972286 2.510739 0.478793 13 1 0 -1.744717 -1.130843 2.555231 14 1 0 -0.211043 1.125155 1.607588 15 6 0 1.603528 -1.137253 -0.381712 16 6 0 0.874081 -0.675143 -1.601285 17 6 0 0.873943 0.675155 -1.601374 18 6 0 1.603297 1.137573 -0.381862 19 8 0 2.029992 0.000251 0.339122 20 1 0 0.446378 -1.378812 -2.319154 21 1 0 0.446098 1.378642 -2.319335 22 8 0 1.896290 2.214871 0.109005 23 8 0 1.896737 -2.214427 0.109297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521768 0.000000 3 C 2.546718 1.482115 0.000000 4 C 2.896845 2.487494 1.342451 0.000000 5 C 2.487493 2.896846 2.425782 1.448374 0.000000 6 C 1.482115 2.546718 2.818501 2.425782 1.342451 7 H 1.124977 2.169522 3.299104 3.692103 3.218077 8 H 2.167156 1.127768 2.119256 3.201746 3.675737 9 H 3.527721 2.191508 1.101803 2.134823 3.439622 10 H 3.996051 3.495765 2.138615 1.100606 2.186005 11 H 3.495765 3.996052 3.393453 2.186004 1.100606 12 H 2.191508 3.527720 3.920215 3.439622 2.134823 13 H 2.169527 1.124978 2.123654 3.217968 3.691922 14 H 1.127770 2.167162 3.291457 3.675551 3.201634 15 C 3.979578 3.517926 3.682846 4.185832 4.562540 16 C 4.116661 3.859048 3.590447 3.596491 3.858962 17 C 3.859072 4.116732 4.086226 3.858803 3.596627 18 C 3.517945 3.979725 4.469356 4.562431 4.185901 19 O 3.621402 3.621501 4.243849 4.726897 4.726961 20 H 4.787178 4.326763 3.685124 3.557832 4.080843 21 H 4.326854 4.787262 4.620852 4.080655 3.557978 22 O 3.797037 4.599838 5.311893 5.375952 4.741967 23 O 4.599627 3.796954 3.966337 4.741936 5.376049 6 7 8 9 10 6 C 0.000000 7 H 2.123665 0.000000 8 H 3.291616 2.887681 0.000000 9 H 3.920216 4.198335 2.509095 0.000000 10 H 3.393453 4.766186 4.122662 2.497622 0.000000 11 H 2.138615 4.140803 4.747616 4.313553 2.462957 12 H 1.101803 2.503764 4.195014 5.021860 4.313554 13 H 3.298946 2.261357 1.802793 2.503848 4.140710 14 H 2.119245 1.802792 2.250483 4.194834 4.747392 15 C 4.469452 4.997896 2.692724 3.925395 4.768417 16 C 4.086414 5.234055 3.417380 3.974180 3.980490 17 C 3.590693 4.933792 3.836382 4.751341 4.378322 18 C 3.683014 4.453716 3.517257 5.180037 5.323538 19 O 4.243930 4.520694 2.810397 4.726390 5.509118 20 H 4.621043 5.904038 3.989698 3.867247 3.636128 21 H 3.685430 5.350053 4.703654 5.366880 4.473507 22 O 3.966489 4.518458 4.224197 6.118148 6.215699 23 O 5.311931 5.516437 2.806075 3.897179 5.265621 11 12 13 14 15 11 H 0.000000 12 H 2.497623 0.000000 13 H 4.765968 4.198155 0.000000 14 H 4.122566 2.509183 2.887856 0.000000 15 C 5.323755 5.180227 4.453809 3.516884 0.000000 16 C 4.378621 4.751670 4.933800 3.836070 1.494322 17 C 3.980738 3.974604 5.234154 3.417182 2.303192 18 C 4.768546 3.925698 4.998141 2.692563 2.274825 19 O 5.509250 4.726552 4.520945 2.810099 1.412582 20 H 4.473872 5.367219 5.349954 4.703334 2.269588 21 H 3.636398 3.867783 5.904116 3.989588 3.379905 22 O 5.265671 3.897456 5.516770 2.806080 3.400477 23 O 6.215907 6.118256 4.518509 4.223792 1.219576 16 17 18 19 20 16 C 0.000000 17 C 1.350299 0.000000 18 C 2.303191 1.494321 0.000000 19 O 2.357429 2.357429 1.412582 0.000000 20 H 1.092435 2.217386 3.379904 3.387636 0.000000 21 H 2.217386 1.092435 2.269587 3.387636 2.757454 22 O 3.510297 2.518196 1.219576 2.230554 4.573046 23 O 2.518196 3.510297 3.400477 2.230554 2.949435 21 22 23 21 H 0.000000 22 O 2.949436 0.000000 23 O 4.573047 4.429297 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1014023 0.6666081 0.5647938 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.4224866383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000004 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7045413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10670988. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1264 27. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1426. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-10 for 1863 1461. Iteration 2 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1555. Iteration 2 A*A^-1 deviation from orthogonality is 5.55D-15 for 1867 1297. Iteration 2 A^-1*A deviation from unit magnitude is 1.22D-15 for 1445. Iteration 2 A^-1*A deviation from orthogonality is 4.43D-16 for 1291 1243. Error on total polarization charges = -0.00022 SCF Done: E(RAM1) = -0.103472353086 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9320033. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.79D-05 Max=5.83D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.80D-06 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.27D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-07 Max=1.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.86D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.07D-09 Max=3.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000213219 0.000002941 0.000087557 2 6 -0.000213498 -0.000003010 0.000087724 3 6 -0.000475225 0.000005594 0.000249059 4 6 -0.000696602 -0.000003904 0.000386932 5 6 -0.000696658 0.000003780 0.000387019 6 6 -0.000475204 -0.000005702 0.000249135 7 1 0.000002776 -0.000000844 0.000012383 8 1 -0.000022278 0.000001241 -0.000013563 9 1 -0.000039622 0.000000278 0.000021060 10 1 -0.000072863 0.000001239 0.000045014 11 1 -0.000072876 -0.000001253 0.000045036 12 1 -0.000039626 -0.000000288 0.000021077 13 1 0.000002690 0.000000864 0.000012408 14 1 -0.000022268 -0.000001286 -0.000013630 15 6 0.000322822 0.000004912 -0.000178148 16 6 0.001121015 -0.000010540 -0.000599917 17 6 0.001120969 0.000010635 -0.000599938 18 6 0.000322751 -0.000004822 -0.000178181 19 8 -0.000219833 0.000000046 0.000094774 20 1 0.000144047 0.000012493 -0.000056116 21 1 0.000144041 -0.000012476 -0.000056121 22 8 0.000039231 -0.000025237 -0.000001828 23 8 0.000039428 0.000025339 -0.000001737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121015 RMS 0.000284573 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 = 0.000000031 at pt 46 Maximum DWI gradient std dev = 0.010160341 at pt 95 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 11.76532 # 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 -1.281540 0.760736 1.601980 2 6 0 -1.281466 -0.761028 1.601995 3 6 0 -1.978523 -1.409436 0.466081 4 6 0 -2.570410 -0.724409 -0.525156 5 6 0 -2.570644 0.723952 -0.525071 6 6 0 -1.978916 1.409053 0.466210 7 1 0 -1.744227 1.130525 2.558408 8 1 0 -0.214137 -1.125271 1.605096 9 1 0 -1.979014 -2.511111 0.482495 10 1 0 -3.074841 -1.231721 -1.361521 11 1 0 -3.075293 1.231199 -1.361343 12 1 0 -1.979753 2.510727 0.482748 13 1 0 -1.744348 -1.130850 2.558317 14 1 0 -0.214247 1.125091 1.604816 15 6 0 1.608748 -1.137249 -0.384360 16 6 0 0.891704 -0.675134 -1.611287 17 6 0 0.891566 0.675147 -1.611376 18 6 0 1.608516 1.137570 -0.384511 19 8 0 2.027652 0.000251 0.340890 20 1 0 0.471541 -1.378809 -2.333598 21 1 0 0.471259 1.378641 -2.333780 22 8 0 1.896781 2.214852 0.109167 23 8 0 1.897231 -2.214406 0.109460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521764 0.000000 3 C 2.546703 1.482101 0.000000 4 C 2.896817 2.487466 1.342439 0.000000 5 C 2.487465 2.896818 2.425764 1.448361 0.000000 6 C 1.482100 2.546703 2.818489 2.425764 1.342439 7 H 1.124979 2.169526 3.299110 3.692117 3.218091 8 H 2.167114 1.127773 2.119236 3.201669 3.675644 9 H 3.527705 2.191494 1.101798 2.134810 3.439600 10 H 3.996016 3.495736 2.138603 1.100601 2.185983 11 H 3.495735 3.996017 3.393425 2.185983 1.100601 12 H 2.191494 3.527704 3.920198 3.439601 2.134810 13 H 2.169532 1.124980 2.123653 3.217978 3.691929 14 H 1.127775 2.167120 3.291385 3.675451 3.201552 15 C 3.987689 3.527107 3.696735 4.201859 4.577246 16 C 4.136399 3.880106 3.618406 3.628821 3.889108 17 C 3.880125 4.136474 4.110806 3.888947 3.628959 18 C 3.527120 3.987841 4.480803 4.577135 4.201929 19 O 3.622077 3.622181 4.248804 4.734696 4.734760 20 H 4.810376 4.352422 3.720478 3.598911 4.116705 21 H 4.352507 4.810463 4.649089 4.116514 3.599058 22 O 3.800615 4.602787 5.317973 5.384925 4.752150 23 O 4.602573 3.800537 3.974497 4.752120 5.385024 6 7 8 9 10 6 C 0.000000 7 H 2.123665 0.000000 8 H 3.291550 2.887662 0.000000 9 H 3.920199 4.198340 2.509099 0.000000 10 H 3.393426 4.766191 4.122592 2.497613 0.000000 11 H 2.138603 4.140812 4.747517 4.313520 2.462920 12 H 1.101798 2.503756 4.194942 5.021839 4.313521 13 H 3.298946 2.261374 1.802833 2.503843 4.140715 14 H 2.119225 1.802832 2.250362 4.194756 4.747285 15 C 4.480899 5.004510 2.698331 3.938397 4.785371 16 C 4.110996 5.253084 3.430834 3.999470 4.013185 17 C 3.618653 4.953975 3.848347 4.772502 4.408057 18 C 3.696903 4.461132 3.521512 5.189889 5.338719 19 O 4.248884 4.519068 2.809028 4.730789 5.518278 20 H 4.649283 5.927740 4.005963 3.900987 3.680135 21 H 3.720783 5.376192 4.717423 5.391235 4.509335 22 O 3.974647 4.520120 4.224950 6.123389 6.225658 23 O 5.318011 5.517801 2.807315 3.905440 5.277400 11 12 13 14 15 11 H 0.000000 12 H 2.497613 0.000000 13 H 4.765966 4.198152 0.000000 14 H 4.122492 2.509190 2.887843 0.000000 15 C 5.338940 5.190081 4.461238 3.521124 0.000000 16 C 4.408361 4.772835 4.953993 3.848020 1.494339 17 C 4.013438 3.999897 5.253190 3.430621 2.303193 18 C 4.785502 3.938701 5.004764 2.698155 2.274819 19 O 5.518412 4.730952 4.519331 2.808716 1.412578 20 H 4.509706 5.391580 5.376102 4.717088 2.269608 21 H 3.680408 3.901526 5.927822 4.005839 3.379914 22 O 5.277451 3.905716 5.518141 2.807310 3.400457 23 O 6.225870 6.123498 4.520187 4.224532 1.219569 16 17 18 19 20 16 C 0.000000 17 C 1.350281 0.000000 18 C 2.303192 1.494339 0.000000 19 O 2.357438 2.357438 1.412578 0.000000 20 H 1.092442 2.217378 3.379914 3.387650 0.000000 21 H 2.217377 1.092442 2.269607 3.387650 2.757450 22 O 3.510293 2.518216 1.219569 2.230533 4.573052 23 O 2.518216 3.510293 3.400458 2.230533 2.949466 21 22 23 21 H 0.000000 22 O 2.949466 0.000000 23 O 4.573052 4.429258 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1003692 0.6625702 0.5621673 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.0209809524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000009 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7092653. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10807212. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1600. Iteration 1 A*A^-1 deviation from orthogonality is 6.86D-15 for 1600 678. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 9.05D-12 for 1811 1806. Error on total polarization charges = -0.00022 SCF Done: E(RAM1) = -0.103656788658 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9416358. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.79D-05 Max=5.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.79D-06 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.27D-06 Max=1.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.55D-07 Max=1.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.83D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.15D-09 Max=3.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000185137 0.000003291 0.000070660 2 6 -0.000185422 -0.000003349 0.000070834 3 6 -0.000444314 0.000006263 0.000231552 4 6 -0.000663994 -0.000004274 0.000370904 5 6 -0.000664074 0.000004160 0.000371001 6 6 -0.000444318 -0.000006368 0.000231648 7 1 0.000005135 -0.000000948 0.000010403 8 1 -0.000020368 0.000001292 -0.000014709 9 1 -0.000036868 0.000000371 0.000019518 10 1 -0.000069862 0.000001355 0.000044102 11 1 -0.000069879 -0.000001370 0.000044129 12 1 -0.000036876 -0.000000380 0.000019537 13 1 0.000005045 0.000000969 0.000010432 14 1 -0.000020362 -0.000001337 -0.000014779 15 6 0.000300690 0.000004773 -0.000167329 16 6 0.001065717 -0.000010686 -0.000556722 17 6 0.001065685 0.000010771 -0.000556747 18 6 0.000300624 -0.000004686 -0.000167377 19 8 -0.000223112 0.000000041 0.000084880 20 1 0.000136373 0.000012382 -0.000050252 21 1 0.000136367 -0.000012367 -0.000050256 22 8 0.000024382 -0.000025531 -0.000000765 23 8 0.000024568 0.000025627 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065717 RMS 0.000268845 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 = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010825127 at pt 95 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 12.02729 # 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 -1.284516 0.760734 1.603108 2 6 0 -1.284446 -0.761027 1.603126 3 6 0 -1.985977 -1.409431 0.469985 4 6 0 -2.581722 -0.724404 -0.518924 5 6 0 -2.581958 0.723945 -0.518837 6 6 0 -1.986370 1.409047 0.470115 7 1 0 -1.743390 1.130536 2.561368 8 1 0 -0.217089 -1.125215 1.601958 9 1 0 -1.986391 -2.511102 0.486389 10 1 0 -3.089462 -1.231705 -1.353284 11 1 0 -3.089918 1.231181 -1.353102 12 1 0 -1.987132 2.510716 0.486647 13 1 0 -1.743528 -1.130855 2.561278 14 1 0 -0.217192 1.125027 1.601664 15 6 0 1.613907 -1.137247 -0.386976 16 6 0 0.909404 -0.675126 -1.621161 17 6 0 0.909266 0.675140 -1.621251 18 6 0 1.613673 1.137570 -0.387127 19 8 0 2.025151 0.000252 0.342643 20 1 0 0.496781 -1.378804 -2.347814 21 1 0 0.496498 1.378638 -2.347997 22 8 0 1.897125 2.214834 0.109350 23 8 0 1.897577 -2.214388 0.109645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521761 0.000000 3 C 2.546690 1.482087 0.000000 4 C 2.896791 2.487441 1.342428 0.000000 5 C 2.487440 2.896792 2.425748 1.448350 0.000000 6 C 1.482087 2.546690 2.818477 2.425748 1.342428 7 H 1.124981 2.169531 3.299115 3.692127 3.218100 8 H 2.167073 1.127779 2.119223 3.201606 3.675564 9 H 3.527690 2.191481 1.101794 2.134798 3.439580 10 H 3.995985 3.495709 2.138592 1.100596 2.185963 11 H 3.495708 3.995986 3.393400 2.185962 1.100596 12 H 2.191482 3.527689 3.920182 3.439580 2.134798 13 H 2.169537 1.124982 2.123651 3.217983 3.691931 14 H 1.127782 2.167079 3.291318 3.675363 3.201485 15 C 3.995449 3.535887 3.710475 4.217956 4.592026 16 C 4.155825 3.900818 3.646276 3.661327 3.919455 17 C 3.900832 4.155905 4.135351 3.919292 3.661467 18 C 3.535893 3.995606 4.492141 4.591912 4.218027 19 O 3.622291 3.622402 4.253536 4.742436 4.742502 20 H 4.833262 4.377710 3.755664 3.640091 4.152752 21 H 4.377790 4.833353 4.677289 4.152558 3.640239 22 O 3.803756 4.605378 5.323893 5.393878 4.762305 23 O 4.605159 3.803684 3.982435 4.762276 5.393980 6 7 8 9 10 6 C 0.000000 7 H 2.123663 0.000000 8 H 3.291490 2.887642 0.000000 9 H 3.920183 4.198347 2.509105 0.000000 10 H 3.393400 4.766193 4.122539 2.497603 0.000000 11 H 2.138592 4.140814 4.747434 4.313489 2.462886 12 H 1.101794 2.503752 4.194874 5.021818 4.313490 13 H 3.298945 2.261392 1.802870 2.503842 4.140713 14 H 2.119212 1.802870 2.250242 4.194680 4.747193 15 C 4.492238 5.010689 2.703433 3.951251 4.802535 16 C 4.135543 5.271743 3.443845 4.024700 4.046290 17 C 3.646524 4.973757 3.859926 4.793654 4.438208 18 C 3.710643 4.468058 3.525386 5.199644 5.354101 19 O 4.253616 4.516877 2.807167 4.734979 5.527490 20 H 4.677486 5.951068 4.021768 3.934584 3.724495 21 H 3.755971 5.401899 4.730817 5.415585 4.545597 22 O 3.982585 4.521221 4.225365 6.128485 6.235702 23 O 5.323933 5.518704 2.808043 3.913461 5.289270 11 12 13 14 15 11 H 0.000000 12 H 2.497604 0.000000 13 H 4.765958 4.198152 0.000000 14 H 4.122434 2.509200 2.887830 0.000000 15 C 5.354327 5.199839 4.468177 3.524981 0.000000 16 C 4.438518 4.793992 4.973784 3.859582 1.494353 17 C 4.046548 4.025132 5.271857 3.443615 2.303193 18 C 4.802670 3.951558 5.010952 2.703242 2.274816 19 O 5.527628 4.735143 4.517154 2.806841 1.412575 20 H 4.545975 5.415936 5.401818 4.730466 2.269627 21 H 3.724774 3.935127 5.951155 4.021628 3.379923 22 O 5.289323 3.913739 5.519052 2.808027 3.400441 23 O 6.235918 6.128597 4.521304 4.224933 1.219563 16 17 18 19 20 16 C 0.000000 17 C 1.350266 0.000000 18 C 2.303193 1.494353 0.000000 19 O 2.357446 2.357446 1.412576 0.000000 20 H 1.092449 2.217369 3.379923 3.387664 0.000000 21 H 2.217369 1.092449 2.269626 3.387664 2.757442 22 O 3.510289 2.518234 1.219563 2.230513 4.573058 23 O 2.518234 3.510289 3.400441 2.230514 2.949497 21 22 23 21 H 0.000000 22 O 2.949497 0.000000 23 O 4.573058 4.429222 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0994130 0.6586136 0.5595687 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.6293044526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000021 0.000000 -0.000052 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7108469. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10852812. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 9.55D-15 for 1423 360. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 258. Iteration 1 A^-1*A deviation from orthogonality is 6.40D-10 for 1873 1868. Iteration 2 A*A^-1 deviation from unit magnitude is 6.00D-15 for 258. Iteration 2 A*A^-1 deviation from orthogonality is 5.33D-15 for 1885 1304. Iteration 2 A^-1*A deviation from unit magnitude is 1.44D-15 for 280. Iteration 2 A^-1*A deviation from orthogonality is 6.68D-16 for 257 205. Error on total polarization charges = -0.00022 SCF Done: E(RAM1) = -0.103830774119 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9448602. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=3.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.78D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.78D-06 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.26D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.55D-07 Max=1.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.80D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.20D-09 Max=3.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000159565 0.000003689 0.000055543 2 6 -0.000159852 -0.000003733 0.000055723 3 6 -0.000414875 0.000006868 0.000215322 4 6 -0.000631301 -0.000004635 0.000354552 5 6 -0.000631402 0.000004527 0.000354662 6 6 -0.000414910 -0.000006966 0.000215438 7 1 0.000007269 -0.000001053 0.000008494 8 1 -0.000018736 0.000001364 -0.000015676 9 1 -0.000034341 0.000000447 0.000018138 10 1 -0.000066635 0.000001479 0.000043082 11 1 -0.000066653 -0.000001494 0.000043112 12 1 -0.000034353 -0.000000455 0.000018160 13 1 0.000007172 0.000001074 0.000008527 14 1 -0.000018735 -0.000001412 -0.000015751 15 6 0.000279977 0.000004586 -0.000156676 16 6 0.001009269 -0.000010848 -0.000514073 17 6 0.001009234 0.000010932 -0.000514105 18 6 0.000279915 -0.000004506 -0.000156721 19 8 -0.000223766 0.000000038 0.000073747 20 1 0.000129533 0.000012220 -0.000044929 21 1 0.000129528 -0.000012209 -0.000044932 22 8 0.000011527 -0.000026096 -0.000000877 23 8 0.000011699 0.000026185 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009269 RMS 0.000253300 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.011610458 at pt 95 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 12.28926 # 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 -1.287224 0.760732 1.604044 2 6 0 -1.287160 -0.761026 1.604066 3 6 0 -1.993362 -1.409426 0.473844 4 6 0 -2.593141 -0.724400 -0.512610 5 6 0 -2.593379 0.723939 -0.512521 6 6 0 -1.993756 1.409040 0.473977 7 1 0 -1.742101 1.130549 2.564204 8 1 0 -0.219790 -1.125160 1.598440 9 1 0 -1.993693 -2.511093 0.490238 10 1 0 -3.104335 -1.231692 -1.344859 11 1 0 -3.104797 1.231165 -1.344671 12 1 0 -1.994438 2.510705 0.490500 13 1 0 -1.742258 -1.130862 2.564116 14 1 0 -0.219887 1.124963 1.598129 15 6 0 1.619006 -1.137246 -0.389561 16 6 0 0.927166 -0.675118 -1.630899 17 6 0 0.927027 0.675134 -1.630989 18 6 0 1.618771 1.137570 -0.389713 19 8 0 2.022505 0.000253 0.344368 20 1 0 0.522111 -1.378802 -2.361803 21 1 0 0.521827 1.378637 -2.361988 22 8 0 1.897330 2.214819 0.109545 23 8 0 1.897784 -2.214371 0.109842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521758 0.000000 3 C 2.546677 1.482074 0.000000 4 C 2.896768 2.487418 1.342419 0.000000 5 C 2.487417 2.896769 2.425733 1.448339 0.000000 6 C 1.482074 2.546677 2.818465 2.425733 1.342419 7 H 1.124982 2.169537 3.299122 3.692139 3.218112 8 H 2.167033 1.127787 2.119216 3.201552 3.675492 9 H 3.527677 2.191470 1.101790 2.134787 3.439561 10 H 3.995957 3.495684 2.138582 1.100591 2.185944 11 H 3.495683 3.995958 3.393377 2.185944 1.100591 12 H 2.191470 3.527676 3.920166 3.439561 2.134787 13 H 2.169543 1.124984 2.123649 3.217989 3.691935 14 H 1.127789 2.167040 3.291254 3.675282 3.201426 15 C 4.002868 3.544275 3.724077 4.234119 4.606876 16 C 4.174931 3.921176 3.674049 3.693990 3.949983 17 C 3.921183 4.175016 4.159854 3.949817 3.694132 18 C 3.544275 4.003031 4.503379 4.606760 4.234192 19 O 3.622074 3.622191 4.258068 4.750129 4.750197 20 H 4.855847 4.402639 3.790704 3.681379 4.188990 21 H 4.402713 4.855942 4.705466 4.188793 3.681530 22 O 3.806478 4.607626 5.329666 5.402815 4.772437 23 O 4.607402 3.806413 3.990169 4.772407 5.402920 6 7 8 9 10 6 C 0.000000 7 H 2.123662 0.000000 8 H 3.291434 2.887620 0.000000 9 H 3.920167 4.198356 2.509114 0.000000 10 H 3.393377 4.766197 4.122494 2.497593 0.000000 11 H 2.138582 4.140818 4.747361 4.313460 2.462857 12 H 1.101790 2.503749 4.194809 5.021799 4.313461 13 H 3.298944 2.261410 1.802906 2.503843 4.140712 14 H 2.119205 1.802906 2.250123 4.194606 4.747108 15 C 4.503478 5.016439 2.708037 3.963975 4.819903 16 C 4.160048 5.290020 3.456396 4.049869 4.079779 17 C 3.674299 4.993125 3.871106 4.814795 4.468751 18 C 3.724246 4.474499 3.528882 5.209314 5.369677 19 O 4.258149 4.514145 2.804842 4.738986 5.536756 20 H 4.705667 5.974031 4.037113 3.968059 3.769208 21 H 3.791012 5.427180 4.743836 5.439947 4.582293 22 O 3.990318 4.521775 4.225454 6.133452 6.245828 23 O 5.329707 5.519161 2.808278 3.921267 5.301227 11 12 13 14 15 11 H 0.000000 12 H 2.497594 0.000000 13 H 4.765952 4.198153 0.000000 14 H 4.122385 2.509214 2.887818 0.000000 15 C 5.369908 5.209513 4.474633 3.528459 0.000000 16 C 4.469068 4.815140 4.993163 3.870742 1.494364 17 C 4.080043 4.050308 5.290142 3.456148 2.303193 18 C 4.820042 3.964285 5.016712 2.707829 2.274815 19 O 5.536897 4.739152 4.514437 2.804499 1.412574 20 H 4.582679 5.440305 5.427110 4.743466 2.269641 21 H 3.769493 3.968608 5.974124 4.036956 3.379931 22 O 5.301282 3.921547 5.519519 2.808251 3.400427 23 O 6.246050 6.133566 4.521875 4.225006 1.219557 16 17 18 19 20 16 C 0.000000 17 C 1.350253 0.000000 18 C 2.303193 1.494364 0.000000 19 O 2.357451 2.357451 1.412575 0.000000 20 H 1.092457 2.217364 3.379931 3.387675 0.000000 21 H 2.217364 1.092457 2.269640 3.387675 2.757439 22 O 3.510285 2.518248 1.219557 2.230496 4.573063 23 O 2.518249 3.510285 3.400428 2.230497 2.949523 21 22 23 21 H 0.000000 22 O 2.949523 0.000000 23 O 4.573063 4.429189 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0985349 0.6547346 0.5569961 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2471699340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000033 0.000000 -0.000056 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7132283. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10921392. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 8.21D-15 for 1740 642. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 6.13D-14 for 1871 1471. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.103994658149 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9497112. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=3.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.76D-05 Max=5.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.76D-06 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.26D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.54D-07 Max=1.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.75D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.23D-09 Max=3.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000136719 0.000004103 0.000041943 2 6 -0.000137010 -0.000004136 0.000042133 3 6 -0.000387087 0.000007484 0.000199990 4 6 -0.000599823 -0.000004881 0.000338836 5 6 -0.000599946 0.000004776 0.000338960 6 6 -0.000387146 -0.000007577 0.000200124 7 1 0.000009114 -0.000001158 0.000006647 8 1 -0.000017383 0.000001456 -0.000016486 9 1 -0.000031978 0.000000496 0.000016853 10 1 -0.000063436 0.000001619 0.000042044 11 1 -0.000063458 -0.000001636 0.000042079 12 1 -0.000031995 -0.000000504 0.000016878 13 1 0.000009011 0.000001178 0.000006684 14 1 -0.000017387 -0.000001505 -0.000016564 15 6 0.000260035 0.000004344 -0.000146068 16 6 0.000954410 -0.000010962 -0.000473686 17 6 0.000954373 0.000011040 -0.000473716 18 6 0.000259976 -0.000004275 -0.000146123 19 8 -0.000222042 0.000000037 0.000062560 20 1 0.000123345 0.000012091 -0.000040026 21 1 0.000123344 -0.000012079 -0.000040032 22 8 0.000000821 -0.000026497 -0.000001576 23 8 0.000000979 0.000026584 -0.000001453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954410 RMS 0.000238450 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 = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.012520774 at pt 95 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 12.55123 # 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 -1.289671 0.760730 1.604788 2 6 0 -1.289613 -0.761025 1.604814 3 6 0 -2.000675 -1.409420 0.477655 4 6 0 -2.604668 -0.724396 -0.506215 5 6 0 -2.604908 0.723932 -0.506124 6 6 0 -2.001071 1.409033 0.477790 7 1 0 -1.740372 1.130563 2.566911 8 1 0 -0.222251 -1.125104 1.594545 9 1 0 -2.000912 -2.511084 0.494031 10 1 0 -3.119459 -1.231680 -1.336242 11 1 0 -3.119928 1.231151 -1.336049 12 1 0 -2.001661 2.510695 0.494299 13 1 0 -1.740551 -1.130869 2.566823 14 1 0 -0.222340 1.124899 1.594214 15 6 0 1.624041 -1.137245 -0.392109 16 6 0 0.944983 -0.675112 -1.640492 17 6 0 0.944844 0.675129 -1.640582 18 6 0 1.623805 1.137571 -0.392262 19 8 0 2.019726 0.000253 0.346062 20 1 0 0.547549 -1.378805 -2.375570 21 1 0 0.547263 1.378641 -2.375756 22 8 0 1.897401 2.214806 0.109749 23 8 0 1.897857 -2.214356 0.110047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521756 0.000000 3 C 2.546666 1.482063 0.000000 4 C 2.896749 2.487400 1.342411 0.000000 5 C 2.487399 2.896750 2.425719 1.448328 0.000000 6 C 1.482063 2.546666 2.818452 2.425719 1.342411 7 H 1.124983 2.169544 3.299130 3.692152 3.218123 8 H 2.166994 1.127795 2.119214 3.201511 3.675432 9 H 3.527664 2.191459 1.101786 2.134776 3.439543 10 H 3.995933 3.495663 2.138573 1.100587 2.185927 11 H 3.495663 3.995934 3.393356 2.185927 1.100587 12 H 2.191459 3.527663 3.920150 3.439543 2.134776 13 H 2.169551 1.124985 2.123647 3.217994 3.691938 14 H 1.127797 2.167001 3.291193 3.675212 3.201379 15 C 4.009941 3.552269 3.737530 4.250346 4.621795 16 C 4.193705 3.941169 3.701710 3.726800 3.980684 17 C 3.941169 4.193797 4.184298 3.980514 3.726945 18 C 3.552262 4.010110 4.514507 4.621676 4.250421 19 O 3.621440 3.621564 4.262407 4.757784 4.757854 20 H 4.878139 4.427220 3.825608 3.722796 4.225437 21 H 4.427287 4.878240 4.733627 4.225235 3.722949 22 O 3.808793 4.609539 5.335294 5.411741 4.782550 23 O 4.609309 3.808735 3.997701 4.782520 5.411849 6 7 8 9 10 6 C 0.000000 7 H 2.123661 0.000000 8 H 3.291382 2.887598 0.000000 9 H 3.920150 4.198370 2.509125 0.000000 10 H 3.393356 4.766202 4.122461 2.497583 0.000000 11 H 2.138573 4.140820 4.747299 4.313434 2.462831 12 H 1.101786 2.503749 4.194744 5.021779 4.313435 13 H 3.298944 2.261432 1.802941 2.503848 4.140709 14 H 2.119202 1.802940 2.250004 4.194532 4.747035 15 C 4.514608 5.021755 2.712145 3.976551 4.837468 16 C 4.184496 5.307903 3.468485 4.074957 4.113639 17 C 3.701963 5.012066 3.881880 4.835907 4.499678 18 C 3.737700 4.480451 3.531999 5.218886 5.385443 19 O 4.262489 4.510887 2.802070 4.742809 5.546082 20 H 4.733832 5.996635 4.052008 4.001414 3.814288 21 H 3.825919 5.452043 4.756488 5.464323 4.619439 22 O 3.997850 4.521794 4.225227 6.138285 6.256040 23 O 5.335337 5.519183 2.808035 3.928854 5.313273 11 12 13 14 15 11 H 0.000000 12 H 2.497584 0.000000 13 H 4.765945 4.198157 0.000000 14 H 4.122347 2.509229 2.887805 0.000000 15 C 5.385681 5.219090 4.480602 3.531557 0.000000 16 C 4.500003 4.836260 5.012116 3.881495 1.494372 17 C 4.113912 4.075403 5.308035 3.468216 2.303192 18 C 4.837612 3.976866 5.022041 2.711918 2.274816 19 O 5.546228 4.742978 4.511197 2.801708 1.412574 20 H 4.619833 5.464689 5.451984 4.756096 2.269649 21 H 3.814582 4.001971 5.996734 4.051831 3.379939 22 O 5.313332 3.929137 5.519551 2.807995 3.400416 23 O 6.256268 6.138404 4.521914 4.224762 1.219551 16 17 18 19 20 16 C 0.000000 17 C 1.350241 0.000000 18 C 2.303192 1.494371 0.000000 19 O 2.357453 2.357453 1.412575 0.000000 20 H 1.092465 2.217362 3.379939 3.387682 0.000000 21 H 2.217362 1.092465 2.269649 3.387682 2.757446 22 O 3.510280 2.518259 1.219551 2.230482 4.573068 23 O 2.518259 3.510280 3.400417 2.230482 2.949538 21 22 23 21 H 0.000000 22 O 2.949538 0.000000 23 O 4.573068 4.429162 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977364 0.6509316 0.5544486 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.8744647787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000045 0.000000 -0.000061 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7148111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10967232. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 8.44D-15 for 1837 1375. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1576. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-11 for 1566 1534. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.104149041472 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9529489. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.11D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.75D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.74D-06 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-07 Max=1.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.70D-08 Max=2.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.25D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000116795 0.000004694 0.000030046 2 6 -0.000117093 -0.000004714 0.000030243 3 6 -0.000360869 0.000008334 0.000185193 4 6 -0.000570055 -0.000005560 0.000324563 5 6 -0.000570199 0.000005464 0.000324702 6 6 -0.000360936 -0.000008418 0.000185339 7 1 0.000010692 -0.000001267 0.000004886 8 1 -0.000016272 0.000001581 -0.000017183 9 1 -0.000029759 0.000000573 0.000015622 10 1 -0.000060347 0.000001771 0.000041100 11 1 -0.000060369 -0.000001788 0.000041138 12 1 -0.000029781 -0.000000580 0.000015649 13 1 0.000010583 0.000001287 0.000004928 14 1 -0.000016282 -0.000001631 -0.000017266 15 6 0.000241301 0.000004573 -0.000136425 16 6 0.000903176 -0.000011032 -0.000436767 17 6 0.000903124 0.000011097 -0.000436792 18 6 0.000241255 -0.000004505 -0.000136475 19 8 -0.000219455 0.000000032 0.000052446 20 1 0.000117256 0.000012101 -0.000035385 21 1 0.000117250 -0.000012089 -0.000035390 22 8 -0.000008287 -0.000026609 -0.000002148 23 8 -0.000008138 0.000026688 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903176 RMS 0.000224687 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 = 0.000000027 at pt 47 Maximum DWI gradient std dev = 0.013469623 at pt 95 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 12.81321 # 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 -1.291872 0.760730 1.605347 2 6 0 -1.291820 -0.761026 1.605377 3 6 0 -2.007902 -1.409414 0.481411 4 6 0 -2.616297 -0.724392 -0.499736 5 6 0 -2.616540 0.723926 -0.499642 6 6 0 -2.008300 1.409025 0.481548 7 1 0 -1.738238 1.130580 2.569482 8 1 0 -0.224485 -1.125047 1.590301 9 1 0 -2.008016 -2.511075 0.497751 10 1 0 -3.134822 -1.231670 -1.327434 11 1 0 -3.135299 1.231138 -1.327233 12 1 0 -2.008772 2.510684 0.498025 13 1 0 -1.738440 -1.130878 2.569396 14 1 0 -0.224567 1.124832 1.589950 15 6 0 1.629007 -1.137245 -0.394620 16 6 0 0.962854 -0.675106 -1.649941 17 6 0 0.962713 0.675125 -1.650032 18 6 0 1.628770 1.137572 -0.394774 19 8 0 2.016812 0.000254 0.347722 20 1 0 0.573092 -1.378812 -2.389115 21 1 0 0.572804 1.378649 -2.389301 22 8 0 1.897339 2.214793 0.109960 23 8 0 1.897798 -2.214343 0.110260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521755 0.000000 3 C 2.546655 1.482053 0.000000 4 C 2.896733 2.487385 1.342405 0.000000 5 C 2.487384 2.896734 2.425705 1.448318 0.000000 6 C 1.482052 2.546655 2.818439 2.425705 1.342405 7 H 1.124984 2.169553 3.299141 3.692155 3.218121 8 H 2.166955 1.127804 2.119216 3.201492 3.675390 9 H 3.527653 2.191448 1.101783 2.134766 3.439525 10 H 3.995913 3.495646 2.138565 1.100583 2.185912 11 H 3.495645 3.995915 3.393337 2.185912 1.100583 12 H 2.191449 3.527653 3.920133 3.439525 2.134766 13 H 2.169560 1.124986 2.123646 3.217986 3.691930 14 H 1.127807 2.166963 3.291132 3.675159 3.201353 15 C 4.016679 3.559882 3.750815 4.266627 4.636773 16 C 4.212162 3.960812 3.729243 3.759750 4.011551 17 C 3.960805 4.212260 4.208670 4.011377 3.759898 18 C 3.559866 4.016855 4.525507 4.636650 4.266704 19 O 3.620405 3.620537 4.266539 4.765396 4.765468 20 H 4.900148 4.451463 3.860360 3.764335 4.262085 21 H 4.451523 4.900253 4.761757 4.261878 3.764491 22 O 3.810716 4.611129 5.340764 5.420651 4.792641 23 O 4.610893 3.810665 4.005016 4.792610 5.420762 6 7 8 9 10 6 C 0.000000 7 H 2.123660 0.000000 8 H 3.291330 2.887577 0.000000 9 H 3.920134 4.198393 2.509128 0.000000 10 H 3.393337 4.766196 4.122452 2.497572 0.000000 11 H 2.138565 4.140807 4.747258 4.313409 2.462808 12 H 1.101783 2.503759 4.194674 5.021759 4.313410 13 H 3.298945 2.261458 1.802975 2.503863 4.140691 14 H 2.119204 1.802975 2.249880 4.194451 4.746980 15 C 4.525612 5.026656 2.715786 3.988944 4.855216 16 C 4.208872 5.325404 3.480142 4.099930 4.147857 17 C 3.729499 5.030594 3.892277 4.856961 4.530974 18 C 3.750987 4.485935 3.534759 5.228330 5.401386 19 O 4.266623 4.507134 2.798878 4.746423 5.555458 20 H 4.761966 6.018885 4.066482 4.034616 3.859720 21 H 3.860673 5.476494 4.768795 5.488685 4.657018 22 O 4.005166 4.521304 4.224699 6.142965 6.266327 23 O 5.340810 5.518790 2.807343 3.936189 5.325399 11 12 13 14 15 11 H 0.000000 12 H 2.497573 0.000000 13 H 4.765926 4.198170 0.000000 14 H 4.122332 2.509238 2.887794 0.000000 15 C 5.401631 5.228541 4.486104 3.534296 0.000000 16 C 4.531309 4.857322 5.030658 3.891868 1.494377 17 C 4.148138 4.100384 5.325546 3.479850 2.303191 18 C 4.855367 3.989266 5.026955 2.715538 2.274816 19 O 5.555610 4.746596 4.507462 2.798497 1.412575 20 H 4.657423 5.489060 5.476447 4.768380 2.269653 21 H 3.860023 4.035182 6.018991 4.066284 3.379947 22 O 5.325462 3.936477 5.519170 2.807289 3.400406 23 O 6.266561 6.143088 4.521446 4.224216 1.219546 16 17 18 19 20 16 C 0.000000 17 C 1.350231 0.000000 18 C 2.303191 1.494377 0.000000 19 O 2.357456 2.357456 1.412575 0.000000 20 H 1.092472 2.217364 3.379947 3.387688 0.000000 21 H 2.217364 1.092472 2.269652 3.387688 2.757461 22 O 3.510275 2.518269 1.219546 2.230468 4.573074 23 O 2.518269 3.510275 3.400406 2.230469 2.949548 21 22 23 21 H 0.000000 22 O 2.949548 0.000000 23 O 4.573074 4.429136 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0970170 0.6472035 0.5519270 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5110954616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000057 0.000000 -0.000065 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7163925. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11013168. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 5.51D-15 for 1266 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 406. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-13 for 1608 1533. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.104294672997 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9561908. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=3.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.74D-05 Max=5.59D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.72D-06 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=1.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.52D-07 Max=1.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.66D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.25D-09 Max=3.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000099399 0.000005141 0.000019851 2 6 -0.000099707 -0.000005148 0.000020056 3 6 -0.000336278 0.000009208 0.000171628 4 6 -0.000542025 -0.000006329 0.000311506 5 6 -0.000542159 0.000006240 0.000311637 6 6 -0.000336365 -0.000009284 0.000171789 7 1 0.000011934 -0.000001348 0.000003292 8 1 -0.000015338 0.000001714 -0.000017638 9 1 -0.000027660 0.000000589 0.000014454 10 1 -0.000057516 0.000001911 0.000040296 11 1 -0.000057540 -0.000001928 0.000040339 12 1 -0.000027684 -0.000000596 0.000014485 13 1 0.000011819 0.000001369 0.000003341 14 1 -0.000015352 -0.000001766 -0.000017725 15 6 0.000224451 0.000004686 -0.000127794 16 6 0.000855651 -0.000011088 -0.000402886 17 6 0.000855603 0.000011149 -0.000402906 18 6 0.000224394 -0.000004631 -0.000127839 19 8 -0.000217041 0.000000029 0.000042607 20 1 0.000111584 0.000012136 -0.000031196 21 1 0.000111581 -0.000012124 -0.000031203 22 8 -0.000016548 -0.000026869 -0.000003110 23 8 -0.000016404 0.000026941 -0.000002985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855651 RMS 0.000212024 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 = 0.000000025 at pt 61 Maximum DWI gradient std dev = 0.014448424 at pt 95 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 13.07518 # 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 -1.293837 0.760730 1.605734 2 6 0 -1.293792 -0.761027 1.605769 3 6 0 -2.015034 -1.409407 0.485115 4 6 0 -2.628017 -0.724388 -0.493167 5 6 0 -2.628264 0.723921 -0.493069 6 6 0 -2.015434 1.409017 0.485256 7 1 0 -1.735726 1.130602 2.571922 8 1 0 -0.226506 -1.124987 1.585741 9 1 0 -2.014993 -2.511066 0.501398 10 1 0 -3.150411 -1.231661 -1.318426 11 1 0 -3.150897 1.231127 -1.318217 12 1 0 -2.015756 2.510674 0.501680 13 1 0 -1.735954 -1.130890 2.571836 14 1 0 -0.226579 1.124762 1.585366 15 6 0 1.633905 -1.137244 -0.397101 16 6 0 0.980771 -0.675101 -1.659249 17 6 0 0.980630 0.675121 -1.659341 18 6 0 1.633666 1.137572 -0.397256 19 8 0 2.013764 0.000255 0.349339 20 1 0 0.598736 -1.378822 -2.402442 21 1 0 0.598446 1.378660 -2.402629 22 8 0 1.897145 2.214781 0.110169 23 8 0 1.897606 -2.214329 0.110472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521757 0.000000 3 C 2.546646 1.482043 0.000000 4 C 2.896722 2.487374 1.342399 0.000000 5 C 2.487373 2.896723 2.425692 1.448309 0.000000 6 C 1.482043 2.546646 2.818423 2.425693 1.342399 7 H 1.124984 2.169566 3.299154 3.692146 3.218102 8 H 2.166915 1.127815 2.119222 3.201498 3.675371 9 H 3.527644 2.191439 1.101780 2.134755 3.439507 10 H 3.995898 3.495633 2.138559 1.100579 2.185899 11 H 3.495632 3.995900 3.393319 2.185899 1.100579 12 H 2.191439 3.527644 3.920116 3.439507 2.134755 13 H 2.169573 1.124986 2.123644 3.217960 3.691908 14 H 1.127818 2.166923 3.291069 3.675127 3.201352 15 C 4.023099 3.567132 3.763925 4.282950 4.651798 16 C 4.230316 3.980121 3.756641 3.792827 4.042570 17 C 3.980106 4.230420 4.232960 4.042391 3.792978 18 C 3.567107 4.023282 4.536374 4.651671 4.283028 19 O 3.618988 3.619129 4.270456 4.772951 4.773025 20 H 4.921889 4.475387 3.894960 3.805989 4.298925 21 H 4.475439 4.922000 4.789850 4.298712 3.806148 22 O 3.812263 4.612411 5.346070 5.429533 4.802696 23 O 4.612168 3.812220 4.012108 4.802663 5.429648 6 7 8 9 10 6 C 0.000000 7 H 2.123659 0.000000 8 H 3.291277 2.887556 0.000000 9 H 3.920116 4.198429 2.509123 0.000000 10 H 3.393320 4.766175 4.122473 2.497561 0.000000 11 H 2.138559 4.140772 4.747242 4.313385 2.462789 12 H 1.101780 2.503780 4.194595 5.021740 4.313386 13 H 3.298948 2.261492 1.803012 2.503890 4.140650 14 H 2.119209 1.803011 2.249749 4.194360 4.746949 15 C 4.536482 5.031166 2.718996 4.001143 4.873134 16 C 4.233166 5.342539 3.491400 4.124775 4.182414 17 C 3.756900 5.048726 3.902322 4.877944 4.562624 18 C 3.764099 4.490976 3.537187 5.237639 5.417492 19 O 4.270542 4.502914 2.795294 4.749815 5.564869 20 H 4.790066 6.040796 4.080571 4.067658 3.905489 21 H 3.895276 5.500550 4.780784 5.513022 4.695019 22 O 4.012259 4.520334 4.223892 6.147481 6.276677 23 O 5.346119 5.518007 2.806232 3.943262 5.337590 11 12 13 14 15 11 H 0.000000 12 H 2.497561 0.000000 13 H 4.765890 4.198193 0.000000 14 H 4.122347 2.509239 2.887785 0.000000 15 C 5.417745 5.237856 4.491166 3.536700 0.000000 16 C 4.562970 4.878315 5.048804 3.901888 1.494382 17 C 4.182705 4.125239 5.342692 3.491082 2.303190 18 C 4.873291 4.001472 5.031478 2.718725 2.274816 19 O 5.565026 4.749994 4.503262 2.794892 1.412575 20 H 4.695436 5.513408 5.500517 4.780344 2.269654 21 H 3.905802 4.068233 6.040909 4.080348 3.379955 22 O 5.337658 3.943555 5.518400 2.806164 3.400396 23 O 6.276919 6.147610 4.520500 4.223388 1.219541 16 17 18 19 20 16 C 0.000000 17 C 1.350222 0.000000 18 C 2.303190 1.494381 0.000000 19 O 2.357457 2.357457 1.412575 0.000000 20 H 1.092479 2.217369 3.379954 3.387692 0.000000 21 H 2.217369 1.092479 2.269654 3.387692 2.757482 22 O 3.510271 2.518277 1.219541 2.230455 4.573081 23 O 2.518277 3.510271 3.400396 2.230456 2.949555 21 22 23 21 H 0.000000 22 O 2.949555 0.000000 23 O 4.573081 4.429111 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0963753 0.6435492 0.5494317 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1568905548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000069 0.000000 -0.000068 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7195715. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11105328. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1823. Iteration 1 A*A^-1 deviation from orthogonality is 7.44D-15 for 1823 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1289. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-14 for 1609 1534. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.104432118598 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9626986. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=3.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.72D-05 Max=5.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.70D-06 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=1.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.51D-07 Max=1.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.69D-08 Max=2.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.25D-09 Max=3.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000083982 0.000005358 0.000010768 2 6 -0.000084298 -0.000005351 0.000010982 3 6 -0.000313883 0.000010053 0.000159465 4 6 -0.000513838 -0.000006737 0.000298484 5 6 -0.000513992 0.000006657 0.000298628 6 6 -0.000313991 -0.000010123 0.000159648 7 1 0.000012916 -0.000001433 0.000001830 8 1 -0.000014551 0.000001827 -0.000017797 9 1 -0.000025697 0.000000639 0.000013393 10 1 -0.000054573 0.000002074 0.000039470 11 1 -0.000054596 -0.000002092 0.000039516 12 1 -0.000025723 -0.000000646 0.000013426 13 1 0.000012795 0.000001453 0.000001886 14 1 -0.000014572 -0.000001882 -0.000017887 15 6 0.000208740 0.000004418 -0.000119617 16 6 0.000810209 -0.000011075 -0.000371105 17 6 0.000810155 0.000011127 -0.000371126 18 6 0.000208677 -0.000004367 -0.000119663 19 8 -0.000214456 0.000000024 0.000033179 20 1 0.000106225 0.000012220 -0.000027367 21 1 0.000106218 -0.000012208 -0.000027372 22 8 -0.000023961 -0.000027207 -0.000004431 23 8 -0.000023820 0.000027271 -0.000004310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810209 RMS 0.000199994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 63 Maximum DWI gradient std dev = 0.015480195 at pt 95 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 13.33715 # 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 -1.295581 0.760730 1.605959 2 6 0 -1.295544 -0.761028 1.605999 3 6 0 -2.022082 -1.409399 0.488778 4 6 0 -2.639800 -0.724385 -0.486518 5 6 0 -2.640050 0.723916 -0.486417 6 6 0 -2.022486 1.409007 0.488922 7 1 0 -1.732851 1.130626 2.574236 8 1 0 -0.228332 -1.124924 1.580874 9 1 0 -2.021872 -2.511057 0.504993 10 1 0 -3.166181 -1.231654 -1.309238 11 1 0 -3.166676 1.231118 -1.309020 12 1 0 -2.022643 2.510663 0.505284 13 1 0 -1.733107 -1.130905 2.574152 14 1 0 -0.228396 1.124687 1.580473 15 6 0 1.638733 -1.137243 -0.399553 16 6 0 0.998739 -0.675097 -1.668417 17 6 0 0.998596 0.675118 -1.668509 18 6 0 1.638493 1.137573 -0.399709 19 8 0 2.010578 0.000255 0.350913 20 1 0 0.624490 -1.378832 -2.415559 21 1 0 0.624198 1.378671 -2.415748 22 8 0 1.896818 2.214771 0.110373 23 8 0 1.897282 -2.214318 0.110678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521759 0.000000 3 C 2.546637 1.482034 0.000000 4 C 2.896714 2.487367 1.342394 0.000000 5 C 2.487366 2.896716 2.425680 1.448301 0.000000 6 C 1.482034 2.546637 2.818406 2.425680 1.342394 7 H 1.124983 2.169580 3.299170 3.692133 3.218078 8 H 2.166874 1.127826 2.119231 3.201519 3.675362 9 H 3.527636 2.191430 1.101778 2.134743 3.439490 10 H 3.995887 3.495622 2.138554 1.100575 2.185887 11 H 3.495621 3.995888 3.393303 2.185886 1.100575 12 H 2.191431 3.527635 3.920097 3.439490 2.134743 13 H 2.169588 1.124985 2.123641 3.217927 3.691882 14 H 1.127829 2.166882 3.291003 3.675104 3.201364 15 C 4.029216 3.574039 3.776872 4.299286 4.666845 16 C 4.248182 3.999115 3.783920 3.826001 4.073715 17 C 3.999091 4.248294 4.257182 4.073529 3.826156 18 C 3.574004 4.029407 4.547118 4.666713 4.299368 19 O 3.617202 3.617352 4.274164 4.780419 4.780496 20 H 4.943381 4.499016 3.929434 3.847739 4.335939 21 H 4.499059 4.943498 4.817925 4.335719 3.847901 22 O 3.813453 4.613399 5.351222 5.438365 4.812689 23 O 4.613150 3.813420 4.018988 4.812656 5.438485 6 7 8 9 10 6 C 0.000000 7 H 2.123657 0.000000 8 H 3.291224 2.887534 0.000000 9 H 3.920097 4.198471 2.509117 0.000000 10 H 3.393304 4.766149 4.122510 2.497548 0.000000 11 H 2.138554 4.140729 4.747240 4.313363 2.462772 12 H 1.101777 2.503806 4.194513 5.021720 4.313364 13 H 3.298951 2.261531 1.803049 2.503921 4.140600 14 H 2.119217 1.803048 2.249611 4.194264 4.746931 15 C 4.547230 5.035298 2.721796 4.013177 4.891179 16 C 4.257394 5.359322 3.502277 4.149524 4.217265 17 C 3.784183 5.066476 3.912032 4.898883 4.594586 18 C 3.777050 4.495593 3.539298 5.246833 5.433725 19 O 4.274252 4.498240 2.791335 4.753007 5.574273 20 H 4.818147 6.062384 4.094296 4.100584 3.951556 21 H 3.929754 5.524233 4.792471 5.537364 4.733406 22 O 4.019141 4.518903 4.222818 6.151853 6.287057 23 O 5.351274 5.516850 2.804726 3.950101 5.349807 11 12 13 14 15 11 H 0.000000 12 H 2.497549 0.000000 13 H 4.765847 4.198221 0.000000 14 H 4.122377 2.509239 2.887776 0.000000 15 C 5.433988 5.247059 4.495806 3.538786 0.000000 16 C 4.594944 4.899265 5.066571 3.911569 1.494385 17 C 4.217566 4.149999 5.359487 3.501930 2.303189 18 C 4.891344 4.013515 5.035626 2.721500 2.274816 19 O 5.574438 4.753193 4.498610 2.790908 1.412576 20 H 4.733837 5.537763 5.524215 4.792004 2.269655 21 H 3.951879 4.101171 6.062505 4.094045 3.379963 22 O 5.349881 3.950402 5.517256 2.804641 3.400387 23 O 6.287308 6.151989 4.519094 4.222293 1.219537 16 17 18 19 20 16 C 0.000000 17 C 1.350215 0.000000 18 C 2.303189 1.494385 0.000000 19 O 2.357459 2.357459 1.412576 0.000000 20 H 1.092486 2.217375 3.379963 3.387696 0.000000 21 H 2.217374 1.092486 2.269655 3.387697 2.757504 22 O 3.510267 2.518284 1.219537 2.230444 4.573088 23 O 2.518284 3.510268 3.400387 2.230444 2.949561 21 22 23 21 H 0.000000 22 O 2.949561 0.000000 23 O 4.573088 4.429088 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0958088 0.6399670 0.5469627 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.8116306545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000080 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7203625. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11128428. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 8.20D-15 for 1631 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1539. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-14 for 1872 1850. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.104561739703 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9643267. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=3.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.70D-05 Max=5.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.67D-06 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.23D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.51D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.72D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.25D-09 Max=3.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000070494 0.000005290 0.000002644 2 6 -0.000070808 -0.000005270 0.000002862 3 6 -0.000293288 0.000010843 0.000148617 4 6 -0.000486148 -0.000007023 0.000285574 5 6 -0.000486341 0.000006948 0.000285741 6 6 -0.000293423 -0.000010909 0.000148826 7 1 0.000013719 -0.000001528 0.000000448 8 1 -0.000013920 0.000001896 -0.000017714 9 1 -0.000023905 0.000000719 0.000012457 10 1 -0.000051417 0.000002218 0.000038466 11 1 -0.000051441 -0.000002237 0.000038517 12 1 -0.000023936 -0.000000725 0.000012493 13 1 0.000013592 0.000001547 0.000000511 14 1 -0.000013950 -0.000001953 -0.000017807 15 6 0.000194565 0.000003753 -0.000112135 16 6 0.000766506 -0.000011097 -0.000341214 17 6 0.000766472 0.000011144 -0.000341249 18 6 0.000194503 -0.000003706 -0.000112182 19 8 -0.000211468 0.000000022 0.000024258 20 1 0.000100924 0.000012290 -0.000023627 21 1 0.000100916 -0.000012279 -0.000023633 22 8 -0.000030399 -0.000027610 -0.000005987 23 8 -0.000030259 0.000027668 -0.000005867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766506 RMS 0.000188567 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 = 0.000000019 at pt 64 Maximum DWI gradient std dev = 0.016620389 at pt 143 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 13.59912 # 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 -1.297121 0.760731 1.606024 2 6 0 -1.297091 -0.761029 1.606069 3 6 0 -2.029063 -1.409390 0.492406 4 6 0 -2.651636 -0.724381 -0.479797 5 6 0 -2.651891 0.723910 -0.479692 6 6 0 -2.029472 1.408997 0.492555 7 1 0 -1.729625 1.130652 2.576428 8 1 0 -0.229980 -1.124858 1.575705 9 1 0 -2.028680 -2.511047 0.508552 10 1 0 -3.182100 -1.231648 -1.299886 11 1 0 -3.182608 1.231110 -1.299659 12 1 0 -2.029463 2.510651 0.508853 13 1 0 -1.729913 -1.130920 2.576345 14 1 0 -0.230035 1.124610 1.575275 15 6 0 1.643503 -1.137244 -0.401979 16 6 0 1.016751 -0.675094 -1.677440 17 6 0 1.016608 0.675115 -1.677533 18 6 0 1.643262 1.137574 -0.402137 19 8 0 2.007262 0.000256 0.352438 20 1 0 0.650336 -1.378842 -2.428454 21 1 0 0.650043 1.378681 -2.428644 22 8 0 1.896367 2.214762 0.110568 23 8 0 1.896834 -2.214308 0.110875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521760 0.000000 3 C 2.546626 1.482025 0.000000 4 C 2.896708 2.487363 1.342391 0.000000 5 C 2.487361 2.896709 2.425666 1.448292 0.000000 6 C 1.482025 2.546626 2.818386 2.425667 1.342391 7 H 1.124983 2.169594 3.299185 3.692122 3.218056 8 H 2.166830 1.127839 2.119244 3.201545 3.675357 9 H 3.527627 2.191422 1.101776 2.134732 3.439471 10 H 3.995877 3.495614 2.138550 1.100571 2.185875 11 H 3.495613 3.995878 3.393287 2.185875 1.100571 12 H 2.191422 3.527626 3.920075 3.439472 2.134732 13 H 2.169602 1.124985 2.123638 3.217896 3.691856 14 H 1.127842 2.166839 3.290937 3.675085 3.201381 15 C 4.035053 3.580627 3.789688 4.315638 4.681917 16 C 4.265763 4.017796 3.811090 3.859254 4.104967 17 C 4.017763 4.265883 4.281344 4.104775 3.859415 18 C 3.580583 4.035252 4.557763 4.681779 4.315724 19 O 3.615072 3.615231 4.277688 4.787802 4.787883 20 H 4.964612 4.522338 3.963779 3.889551 4.373094 21 H 4.522373 4.964735 4.845976 4.372866 3.889718 22 O 3.814311 4.614113 5.356238 5.447149 4.822624 23 O 4.613857 3.814287 4.025684 4.822588 5.447274 6 7 8 9 10 6 C 0.000000 7 H 2.123655 0.000000 8 H 3.291170 2.887509 0.000000 9 H 3.920076 4.198514 2.509115 0.000000 10 H 3.393288 4.766126 4.122553 2.497536 0.000000 11 H 2.138550 4.140689 4.747242 4.313341 2.462758 12 H 1.101775 2.503831 4.194430 5.021698 4.313342 13 H 3.298953 2.261572 1.803086 2.503953 4.140551 14 H 2.119229 1.803085 2.249468 4.194166 4.746914 15 C 4.557881 5.039073 2.724211 4.025088 4.909337 16 C 4.281564 5.375751 3.512773 4.174199 4.252369 17 C 3.811360 5.083846 3.921408 4.919794 4.626824 18 C 3.789870 4.499807 3.541115 5.255944 5.450072 19 O 4.277780 4.493134 2.787026 4.756032 5.583658 20 H 4.846206 6.083635 4.107646 4.133403 3.997861 21 H 3.964104 5.547530 4.803848 5.561714 4.772130 22 O 4.025840 4.517033 4.221498 6.156108 6.297456 23 O 5.356295 5.515335 2.802850 3.956749 5.362036 11 12 13 14 15 11 H 0.000000 12 H 2.497536 0.000000 13 H 4.765807 4.198249 0.000000 14 H 4.122411 2.509245 2.887766 0.000000 15 C 5.450346 5.256181 4.500044 3.540574 0.000000 16 C 4.627196 4.920190 5.083958 3.920914 1.494389 17 C 4.252685 4.174688 5.375930 3.512396 2.303189 18 C 4.909512 4.025438 5.039418 2.723888 2.274819 19 O 5.583831 4.756228 4.493529 2.786575 1.412577 20 H 4.772576 5.562127 5.547528 4.803350 2.269658 21 H 3.998199 4.134005 6.083766 4.107366 3.379972 22 O 5.362117 3.957060 5.515756 2.802746 3.400381 23 O 6.297717 6.156252 4.517252 4.220949 1.219534 16 17 18 19 20 16 C 0.000000 17 C 1.350209 0.000000 18 C 2.303189 1.494389 0.000000 19 O 2.357459 2.357459 1.412577 0.000000 20 H 1.092494 2.217381 3.379972 3.387701 0.000000 21 H 2.217380 1.092494 2.269658 3.387701 2.757523 22 O 3.510266 2.518292 1.219534 2.230434 4.573097 23 O 2.518292 3.510266 3.400382 2.230435 2.949568 21 22 23 21 H 0.000000 22 O 2.949568 0.000000 23 O 4.573097 4.429070 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0953174 0.6364520 0.5445174 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.4748672641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000091 0.000000 -0.000074 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7219205. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11174700. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 1.29D-14 for 1825 111. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1570. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-11 for 1900 1879. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.104683884921 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9675740. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=3.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.69D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.63D-06 Max=1.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.22D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.50D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.73D-08 Max=2.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.24D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000058602 0.000005130 -0.000004502 2 6 -0.000058910 -0.000005101 -0.000004287 3 6 -0.000274712 0.000011711 0.000138949 4 6 -0.000458792 -0.000007466 0.000273329 5 6 -0.000459012 0.000007395 0.000273504 6 6 -0.000274889 -0.000011773 0.000139196 7 1 0.000014410 -0.000001638 -0.000000859 8 1 -0.000013447 0.000001951 -0.000017550 9 1 -0.000022306 0.000000806 0.000011657 10 1 -0.000048355 0.000002340 0.000037443 11 1 -0.000048383 -0.000002361 0.000037501 12 1 -0.000022346 -0.000000811 0.000011701 13 1 0.000014276 0.000001654 -0.000000789 14 1 -0.000013487 -0.000002009 -0.000017648 15 6 0.000181382 0.000003440 -0.000105612 16 6 0.000723752 -0.000011161 -0.000313104 17 6 0.000723722 0.000011200 -0.000313142 18 6 0.000181330 -0.000003390 -0.000105664 19 8 -0.000207104 0.000000022 0.000015557 20 1 0.000095884 0.000012502 -0.000020073 21 1 0.000095881 -0.000012491 -0.000020079 22 8 -0.000035211 -0.000027962 -0.000007827 23 8 -0.000035083 0.000028014 -0.000007701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723752 RMS 0.000177618 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.017855339 at pt 143 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 13.86110 # 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 -1.298462 0.760729 1.605936 2 6 0 -1.298440 -0.761029 1.605987 3 6 0 -2.035995 -1.409379 0.496021 4 6 0 -2.663517 -0.724378 -0.472996 5 6 0 -2.663778 0.723905 -0.472885 6 6 0 -2.036410 1.408985 0.496175 7 1 0 -1.726040 1.130677 2.578510 8 1 0 -0.231458 -1.124791 1.570228 9 1 0 -2.035455 -2.511035 0.512105 10 1 0 -3.198152 -1.231643 -1.290368 11 1 0 -3.198675 1.231101 -1.290129 12 1 0 -2.036252 2.510638 0.512420 13 1 0 -1.726362 -1.130934 2.578428 14 1 0 -0.231504 1.124531 1.569767 15 6 0 1.648221 -1.137246 -0.404391 16 6 0 1.034792 -0.675092 -1.686317 17 6 0 1.034648 0.675113 -1.686411 18 6 0 1.647978 1.137577 -0.404550 19 8 0 2.003833 0.000256 0.353900 20 1 0 0.676250 -1.378848 -2.441123 21 1 0 0.675956 1.378688 -2.441315 22 8 0 1.895809 2.214754 0.110740 23 8 0 1.896278 -2.214298 0.111050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521758 0.000000 3 C 2.546613 1.482016 0.000000 4 C 2.896701 2.487357 1.342387 0.000000 5 C 2.487356 2.896702 2.425652 1.448283 0.000000 6 C 1.482016 2.546613 2.818364 2.425653 1.342387 7 H 1.124982 2.169607 3.299200 3.692124 3.218048 8 H 2.166785 1.127853 2.119261 3.201563 3.675346 9 H 3.527615 2.191413 1.101774 2.134720 3.439452 10 H 3.995866 3.495605 2.138547 1.100568 2.185864 11 H 3.495604 3.995868 3.393271 2.185863 1.100568 12 H 2.191414 3.527614 3.920052 3.439453 2.134721 13 H 2.169615 1.124984 2.123635 3.217878 3.691841 14 H 1.127856 2.166795 3.290869 3.675055 3.201388 15 C 4.040627 3.586917 3.802400 4.332003 4.697011 16 C 4.283057 4.036164 3.838164 3.892565 4.136306 17 C 4.036121 4.283186 4.305457 4.136106 3.892734 18 C 3.586862 4.040835 4.568334 4.696867 4.332094 19 O 3.612626 3.612794 4.281061 4.795102 4.795188 20 H 4.985576 4.545349 3.998002 3.931400 4.410365 21 H 4.545375 4.985707 4.874006 4.410130 3.931575 22 O 3.814861 4.614572 5.361144 5.455887 4.832503 23 O 4.614308 3.814847 4.032229 4.832464 5.456018 6 7 8 9 10 6 C 0.000000 7 H 2.123653 0.000000 8 H 3.291118 2.887480 0.000000 9 H 3.920052 4.198551 2.509124 0.000000 10 H 3.393272 4.766119 4.122584 2.497523 0.000000 11 H 2.138547 4.140665 4.747235 4.313318 2.462744 12 H 1.101774 2.503848 4.194351 5.021674 4.313319 13 H 3.298953 2.261611 1.803120 2.503979 4.140519 14 H 2.119245 1.803119 2.249322 4.194071 4.746886 15 C 4.568459 5.042500 2.726256 4.036921 4.927595 16 C 4.305685 5.391821 3.522883 4.198829 4.287696 17 C 3.838443 5.100831 3.930442 4.940703 4.659309 18 C 3.802590 4.503631 3.542646 5.265008 5.466522 19 O 4.281159 4.487615 2.782393 4.758935 5.593017 20 H 4.874244 6.104542 4.120609 4.166144 4.044367 21 H 3.998336 5.570434 4.814902 5.586089 4.811155 22 O 4.032391 4.514743 4.219944 6.160277 6.307868 23 O 5.361207 5.513475 2.800623 3.963259 5.374272 11 12 13 14 15 11 H 0.000000 12 H 2.497523 0.000000 13 H 4.765779 4.198270 0.000000 14 H 4.122434 2.509262 2.887754 0.000000 15 C 5.466809 5.265258 4.503894 3.542075 0.000000 16 C 4.659697 4.941116 5.100962 3.929914 1.494394 17 C 4.288028 4.199337 5.392016 3.522471 2.303192 18 C 4.927783 4.037287 5.042864 2.725904 2.274823 19 O 5.593201 4.759142 4.488036 2.781916 1.412578 20 H 4.811618 5.586519 5.570449 4.814370 2.269664 21 H 4.044722 4.166765 6.104683 4.120297 3.379982 22 O 5.374363 3.963585 5.513913 2.800501 3.400377 23 O 6.308140 6.160432 4.514992 4.219371 1.219530 16 17 18 19 20 16 C 0.000000 17 C 1.350205 0.000000 18 C 2.303191 1.494394 0.000000 19 O 2.357460 2.357460 1.412578 0.000000 20 H 1.092500 2.217385 3.379982 3.387706 0.000000 21 H 2.217385 1.092500 2.269663 3.387706 2.757536 22 O 3.510267 2.518302 1.219530 2.230425 4.573106 23 O 2.518302 3.510267 3.400378 2.230425 2.949582 21 22 23 21 H 0.000000 22 O 2.949582 0.000000 23 O 4.573107 4.429052 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949022 0.6329993 0.5420927 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1461729856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000100 0.000000 -0.000076 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7218957. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11174700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 5.63D-15 for 1543 673. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1572. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-11 for 1900 1881. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.104798873375 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9675610. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=3.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.67D-05 Max=5.60D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.59D-06 Max=1.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.49D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.74D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.22D-09 Max=3.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000047872 0.000005303 -0.000010410 2 6 -0.000048183 -0.000005260 -0.000010179 3 6 -0.000256816 0.000012493 0.000130030 4 6 -0.000432997 -0.000008073 0.000262096 5 6 -0.000433256 0.000008002 0.000262297 6 6 -0.000257028 -0.000012553 0.000130310 7 1 0.000015033 -0.000001768 -0.000002100 8 1 -0.000013153 0.000002046 -0.000017437 9 1 -0.000020843 0.000000909 0.000010998 10 1 -0.000045361 0.000002472 0.000036498 11 1 -0.000045393 -0.000002496 0.000036565 12 1 -0.000020890 -0.000000914 0.000011049 13 1 0.000014894 0.000001781 -0.000002020 14 1 -0.000013206 -0.000002107 -0.000017539 15 6 0.000167961 0.000003652 -0.000100018 16 6 0.000682896 -0.000011597 -0.000286718 17 6 0.000682850 0.000011630 -0.000286741 18 6 0.000167932 -0.000003604 -0.000100079 19 8 -0.000201237 0.000000025 0.000006578 20 1 0.000090689 0.000012624 -0.000016472 21 1 0.000090688 -0.000012615 -0.000016477 22 8 -0.000038408 -0.000028073 -0.000010186 23 8 -0.000038301 0.000028124 -0.000010048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682896 RMS 0.000167229 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.019267921 at pt 143 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 14.12307 # 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 -1.299589 0.760727 1.605694 2 6 0 -1.299576 -0.761027 1.605752 3 6 0 -2.042871 -1.409368 0.499629 4 6 0 -2.675463 -0.724374 -0.466085 5 6 0 -2.675731 0.723899 -0.465969 6 6 0 -2.043294 1.408972 0.499791 7 1 0 -1.722071 1.130701 2.580483 8 1 0 -0.232756 -1.124722 1.564435 9 1 0 -2.042180 -2.511023 0.515658 10 1 0 -3.214369 -1.231638 -1.280645 11 1 0 -3.214909 1.231094 -1.280391 12 1 0 -2.042995 2.510625 0.515988 13 1 0 -1.722432 -1.130946 2.580402 14 1 0 -0.232791 1.124449 1.563937 15 6 0 1.652883 -1.137248 -0.406798 16 6 0 1.052837 -0.675090 -1.695045 17 6 0 1.052692 0.675113 -1.695140 18 6 0 1.652640 1.137580 -0.406959 19 8 0 2.000306 0.000257 0.355279 20 1 0 0.702183 -1.378852 -2.453550 21 1 0 0.701887 1.378693 -2.453744 22 8 0 1.895156 2.214745 0.110874 23 8 0 1.895627 -2.214288 0.111186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521754 0.000000 3 C 2.546598 1.482006 0.000000 4 C 2.896693 2.487352 1.342383 0.000000 5 C 2.487351 2.896694 2.425638 1.448274 0.000000 6 C 1.482006 2.546598 2.818340 2.425638 1.342383 7 H 1.124982 2.169617 3.299214 3.692132 3.218046 8 H 2.166738 1.127868 2.119281 3.201579 3.675332 9 H 3.527601 2.191404 1.101772 2.134708 3.439433 10 H 3.995855 3.495597 2.138544 1.100565 2.185853 11 H 3.495596 3.995857 3.393255 2.185853 1.100565 12 H 2.191405 3.527600 3.920026 3.439433 2.134709 13 H 2.169626 1.124984 2.123632 3.217865 3.691829 14 H 1.127871 2.166748 3.290801 3.675022 3.201392 15 C 4.045927 3.592898 3.815005 4.348398 4.712141 16 C 4.300042 4.054195 3.865122 3.925939 4.167736 17 C 4.054142 4.300180 4.329502 4.167527 3.926116 18 C 3.592832 4.046145 4.578826 4.711990 4.348496 19 O 3.609869 3.610049 4.284292 4.802348 4.802440 20 H 5.006232 4.568007 4.032062 3.973267 4.447736 21 H 4.568022 5.006372 4.901978 4.447491 3.973451 22 O 3.815108 4.614780 5.365947 5.464601 4.842353 23 O 4.614507 3.815104 4.038633 4.842309 5.464739 6 7 8 9 10 6 C 0.000000 7 H 2.123652 0.000000 8 H 3.291067 2.887446 0.000000 9 H 3.920027 4.198586 2.509139 0.000000 10 H 3.393256 4.766121 4.122611 2.497510 0.000000 11 H 2.138544 4.140651 4.747224 4.313296 2.462731 12 H 1.101772 2.503861 4.194276 5.021647 4.313297 13 H 3.298951 2.261647 1.803153 2.504001 4.140495 14 H 2.119264 1.803152 2.249171 4.193976 4.746851 15 C 4.578959 5.045568 2.727921 4.048663 4.945974 16 C 4.329740 5.407507 3.532581 4.223386 4.323253 17 C 3.865411 5.117404 3.939113 4.961584 4.692048 18 C 3.815203 4.507053 3.543885 5.274014 5.483092 19 O 4.284397 4.481687 2.777445 4.761716 5.602378 20 H 4.902227 6.125059 4.133146 4.198754 4.091059 21 H 4.032407 5.592898 4.825599 5.610449 4.850469 22 O 4.038802 4.512034 4.218162 6.164361 6.318317 23 O 5.366016 5.511272 2.798053 3.969631 5.386544 11 12 13 14 15 11 H 0.000000 12 H 2.497511 0.000000 13 H 4.765757 4.198285 0.000000 14 H 4.122451 2.509286 2.887739 0.000000 15 C 5.483394 5.274280 4.507344 3.543281 0.000000 16 C 4.692455 4.962018 5.117555 3.938546 1.494398 17 C 4.323604 4.223916 5.407718 3.532132 2.303195 18 C 4.946177 4.049049 5.045953 2.727536 2.274828 19 O 5.602575 4.761938 4.482138 2.776938 1.412580 20 H 4.850952 5.610899 5.592932 4.825028 2.269669 21 H 4.091434 4.199399 6.125212 4.132798 3.379991 22 O 5.386646 3.969975 5.511729 2.797910 3.400373 23 O 6.318602 6.164528 4.512317 4.217561 1.219528 16 17 18 19 20 16 C 0.000000 17 C 1.350203 0.000000 18 C 2.303194 1.494398 0.000000 19 O 2.357461 2.357461 1.412580 0.000000 20 H 1.092506 2.217389 3.379991 3.387711 0.000000 21 H 2.217389 1.092506 2.269669 3.387711 2.757544 22 O 3.510269 2.518313 1.219528 2.230414 4.573116 23 O 2.518313 3.510270 3.400374 2.230415 2.949599 21 22 23 21 H 0.000000 22 O 2.949600 0.000000 23 O 4.573116 4.429033 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0945673 0.6296067 0.5396871 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.8255050911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000109 0.000000 -0.000078 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7239007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11232675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1677. Iteration 1 A*A^-1 deviation from orthogonality is 8.28D-15 for 1410 354. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1074. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-11 for 1922 1886. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.104907122540 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9716575. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.65D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.55D-06 Max=1.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.48D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 24 RMS=2.74D-08 Max=2.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.21D-09 Max=3.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000037700 0.000005751 -0.000015708 2 6 -0.000038015 -0.000005690 -0.000015459 3 6 -0.000239471 0.000012859 0.000121551 4 6 -0.000411072 -0.000008579 0.000251749 5 6 -0.000411360 0.000008507 0.000251962 6 6 -0.000239728 -0.000012918 0.000121880 7 1 0.000015636 -0.000001881 -0.000003340 8 1 -0.000012943 0.000002133 -0.000017426 9 1 -0.000019439 0.000000926 0.000010356 10 1 -0.000042740 0.000002605 0.000035804 11 1 -0.000042773 -0.000002633 0.000035880 12 1 -0.000019490 -0.000000931 0.000010411 13 1 0.000015485 0.000001893 -0.000003246 14 1 -0.000013010 -0.000002198 -0.000017535 15 6 0.000155569 0.000004411 -0.000094282 16 6 0.000644753 -0.000011733 -0.000261498 17 6 0.000644713 0.000011772 -0.000261533 18 6 0.000155576 -0.000004379 -0.000094342 19 8 -0.000194453 0.000000023 -0.000002405 20 1 0.000085760 0.000012536 -0.000013431 21 1 0.000085759 -0.000012529 -0.000013437 22 8 -0.000040576 -0.000028198 -0.000013048 23 8 -0.000040479 0.000028252 -0.000012904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644753 RMS 0.000157662 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 = 0.000000027 at pt 20 Maximum DWI gradient std dev = 0.020713729 at pt 143 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 14.38504 # 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 -1.300479 0.760724 1.605272 2 6 0 -1.300475 -0.761024 1.605337 3 6 0 -2.049681 -1.409355 0.503214 4 6 0 -2.687524 -0.724372 -0.459045 5 6 0 -2.687801 0.723894 -0.458921 6 6 0 -2.050114 1.408958 0.503384 7 1 0 -1.717689 1.130725 2.582318 8 1 0 -0.233854 -1.124653 1.558287 9 1 0 -2.048818 -2.511009 0.519176 10 1 0 -3.230829 -1.231635 -1.270673 11 1 0 -3.231390 1.231088 -1.270402 12 1 0 -2.049655 2.510610 0.519524 13 1 0 -1.718092 -1.130956 2.582238 14 1 0 -0.233879 1.124367 1.557748 15 6 0 1.657493 -1.137248 -0.409189 16 6 0 1.070861 -0.675090 -1.703601 17 6 0 1.070716 0.675113 -1.703697 18 6 0 1.657249 1.137582 -0.409351 19 8 0 1.996715 0.000258 0.356574 20 1 0 0.728093 -1.378854 -2.465706 21 1 0 0.727796 1.378696 -2.465901 22 8 0 1.894425 2.214737 0.110963 23 8 0 1.894898 -2.214279 0.111279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521748 0.000000 3 C 2.546582 1.481997 0.000000 4 C 2.896689 2.487351 1.342381 0.000000 5 C 2.487350 2.896690 2.425624 1.448266 0.000000 6 C 1.481997 2.546582 2.818313 2.425624 1.342381 7 H 1.124982 2.169626 3.299227 3.692134 3.218037 8 H 2.166690 1.127884 2.119307 3.201617 3.675338 9 H 3.527585 2.191395 1.101770 2.134698 3.439415 10 H 3.995848 3.495593 2.138543 1.100562 2.185844 11 H 3.495591 3.995850 3.393242 2.185844 1.100562 12 H 2.191395 3.527584 3.919998 3.439415 2.134698 13 H 2.169635 1.124984 2.123628 3.217842 3.691809 14 H 1.127888 2.166701 3.290734 3.675005 3.201416 15 C 4.050919 3.598532 3.827487 4.364873 4.727356 16 C 4.316648 4.071817 3.891910 3.959395 4.199276 17 C 4.071752 4.316797 4.353428 4.199057 3.959582 18 C 3.598455 4.051148 4.589225 4.727196 4.364980 19 O 3.606805 3.606997 4.287404 4.809617 4.809716 20 H 5.026505 4.590228 4.065888 4.015156 4.485206 21 H 4.590232 5.026655 4.929833 4.484950 4.015350 22 O 3.815039 4.614726 5.370650 5.473347 4.852234 23 O 4.614443 3.815045 4.044900 4.852183 5.473492 6 7 8 9 10 6 C 0.000000 7 H 2.123649 0.000000 8 H 3.291019 2.887410 0.000000 9 H 3.919999 4.198623 2.509149 0.000000 10 H 3.393242 4.766117 4.122659 2.497500 0.000000 11 H 2.138543 4.140630 4.747233 4.313277 2.462723 12 H 1.101770 2.503877 4.194198 5.021619 4.313278 13 H 3.298944 2.261681 1.803186 2.504027 4.140462 14 H 2.119289 1.803185 2.249020 4.193877 4.746833 15 C 4.589368 5.048234 2.729160 4.060274 4.964549 16 C 4.353679 5.422737 3.541794 4.247792 4.359094 17 C 3.892211 5.133488 3.947354 4.982372 4.725090 18 C 3.827697 4.510026 3.544796 5.282926 5.499851 19 O 4.287518 4.475342 2.772179 4.764372 5.611836 20 H 4.930094 6.145110 4.145175 4.231138 4.137975 21 H 4.066245 5.614837 4.835868 5.634721 4.890103 22 O 4.045079 4.508885 4.216141 6.168345 6.328872 23 O 5.370726 5.508708 2.795120 3.975843 5.398930 11 12 13 14 15 11 H 0.000000 12 H 2.497500 0.000000 13 H 4.765727 4.198300 0.000000 14 H 4.122487 2.509307 2.887724 0.000000 15 C 5.500170 5.283211 4.510349 3.544154 0.000000 16 C 4.725519 4.982829 5.133663 3.946744 1.494400 17 C 4.359468 4.248350 5.422967 3.541302 2.303196 18 C 4.964770 4.060684 5.048643 2.728739 2.274830 19 O 5.612047 4.764613 4.475826 2.771640 1.412580 20 H 4.890609 5.635194 5.614892 4.835255 2.269674 21 H 4.138376 4.231811 6.145277 4.144787 3.379996 22 O 5.399047 3.976208 5.509187 2.794954 3.400367 23 O 6.329172 6.168528 4.509204 4.215509 1.219526 16 17 18 19 20 16 C 0.000000 17 C 1.350202 0.000000 18 C 2.303195 1.494399 0.000000 19 O 2.357460 2.357460 1.412581 0.000000 20 H 1.092510 2.217392 3.379996 3.387715 0.000000 21 H 2.217392 1.092510 2.269673 3.387715 2.757550 22 O 3.510270 2.518319 1.219526 2.230405 4.573123 23 O 2.518319 3.510271 3.400368 2.230405 2.949613 21 22 23 21 H 0.000000 22 O 2.949613 0.000000 23 O 4.573123 4.429016 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0943221 0.6262721 0.5372974 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.5129637753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000117 0.000000 -0.000082 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7251073. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11267532. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 8.33D-15 for 1768 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1537. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-11 for 1922 1889. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.105009453986 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9741211. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=3.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.63D-05 Max=5.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.51D-06 Max=1.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 20 RMS=2.73D-08 Max=2.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.20D-09 Max=3.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000028448 0.000006424 -0.000021712 2 6 -0.000028775 -0.000006343 -0.000021443 3 6 -0.000225879 0.000013267 0.000113973 4 6 -0.000393231 -0.000009072 0.000243271 5 6 -0.000393542 0.000008999 0.000243496 6 6 -0.000226185 -0.000013326 0.000114354 7 1 0.000016284 -0.000001984 -0.000004661 8 1 -0.000012865 0.000002193 -0.000017637 9 1 -0.000018208 0.000000909 0.000009661 10 1 -0.000040707 0.000002766 0.000035510 11 1 -0.000040743 -0.000002799 0.000035597 12 1 -0.000018266 -0.000000914 0.000009722 13 1 0.000016120 0.000001995 -0.000004551 14 1 -0.000012948 -0.000002263 -0.000017752 15 6 0.000144282 0.000004983 -0.000088232 16 6 0.000612805 -0.000011252 -0.000239986 17 6 0.000612801 0.000011279 -0.000240024 18 6 0.000144239 -0.000004937 -0.000088277 19 8 -0.000186520 0.000000020 -0.000009491 20 1 0.000081548 0.000012410 -0.000010896 21 1 0.000081546 -0.000012404 -0.000010903 22 8 -0.000041675 -0.000028146 -0.000015087 23 8 -0.000041634 0.000028195 -0.000014933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612805 RMS 0.000149669 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 = 0.000000041 at pt 22 Maximum DWI gradient std dev = 0.022057677 at pt 143 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 14.64702 # 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 -1.301141 0.760721 1.604641 2 6 0 -1.301148 -0.761022 1.604715 3 6 0 -2.056440 -1.409342 0.506757 4 6 0 -2.699699 -0.724369 -0.451898 5 6 0 -2.699986 0.723890 -0.451766 6 6 0 -2.056885 1.408944 0.506937 7 1 0 -1.712892 1.130751 2.583991 8 1 0 -0.234765 -1.124586 1.551748 9 1 0 -2.055393 -2.510997 0.522644 10 1 0 -3.247532 -1.231634 -1.260471 11 1 0 -3.248117 1.231084 -1.260181 12 1 0 -2.056256 2.510595 0.523013 13 1 0 -1.713344 -1.130966 2.583912 14 1 0 -0.234778 1.124285 1.551163 15 6 0 1.662043 -1.137245 -0.411539 16 6 0 1.088871 -0.675089 -1.711967 17 6 0 1.088725 0.675113 -1.712064 18 6 0 1.661799 1.137580 -0.411703 19 8 0 1.993087 0.000258 0.357797 20 1 0 0.753996 -1.378856 -2.477576 21 1 0 0.753698 1.378697 -2.477774 22 8 0 1.893620 2.214730 0.111027 23 8 0 1.894094 -2.214271 0.111346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521743 0.000000 3 C 2.546567 1.481991 0.000000 4 C 2.896689 2.487356 1.342382 0.000000 5 C 2.487355 2.896691 2.425612 1.448259 0.000000 6 C 1.481990 2.546567 2.818286 2.425613 1.342382 7 H 1.124983 2.169635 3.299242 3.692137 3.218029 8 H 2.166642 1.127900 2.119338 3.201667 3.675357 9 H 3.527570 2.191386 1.101769 2.134689 3.439399 10 H 3.995846 3.495593 2.138545 1.100559 2.185837 11 H 3.495592 3.995848 3.393231 2.185837 1.100559 12 H 2.191387 3.527569 3.919971 3.439399 2.134689 13 H 2.169646 1.124985 2.123624 3.217818 3.691787 14 H 1.127904 2.166655 3.290669 3.674998 3.201451 15 C 4.055579 3.603793 3.839847 4.381425 4.742651 16 C 4.332851 4.089004 3.918526 3.992926 4.230920 17 C 4.088926 4.333012 4.377235 4.230688 3.993126 18 C 3.603703 4.055821 4.599531 4.742481 4.381542 19 O 3.603451 3.603656 4.290435 4.816941 4.817049 20 H 5.046372 4.611988 4.099479 4.057060 4.522769 21 H 4.611981 5.046534 4.957567 4.522501 4.057267 22 O 3.814646 4.614407 5.375266 5.482132 4.862156 23 O 4.614112 3.814663 4.051047 4.862096 5.482285 6 7 8 9 10 6 C 0.000000 7 H 2.123647 0.000000 8 H 3.290976 2.887374 0.000000 9 H 3.919972 4.198664 2.509159 0.000000 10 H 3.393232 4.766116 4.122718 2.497491 0.000000 11 H 2.138545 4.140609 4.747254 4.313261 2.462718 12 H 1.101769 2.503897 4.194123 5.021592 4.313263 13 H 3.298937 2.261716 1.803219 2.504058 4.140428 14 H 2.119319 1.803218 2.248871 4.193776 4.746823 15 C 4.599685 5.050464 2.729933 4.071759 4.983324 16 C 4.377500 5.437479 3.550478 4.272053 4.395222 17 C 3.918843 5.149053 3.955125 5.003068 4.758440 18 C 3.840071 4.512512 3.545347 5.291751 5.516802 19 O 4.290560 4.468582 2.766607 4.766945 5.621426 20 H 4.957842 6.164667 4.156652 4.263301 4.185122 21 H 4.099852 5.636222 4.845672 5.658906 4.930061 22 O 4.051238 4.505274 4.213874 6.172247 6.339549 23 O 5.375352 5.505768 2.791811 3.981917 5.411448 11 12 13 14 15 11 H 0.000000 12 H 2.497492 0.000000 13 H 4.765696 4.198316 0.000000 14 H 4.122533 2.509329 2.887712 0.000000 15 C 5.517141 5.292058 4.512871 3.544664 0.000000 16 C 4.758894 5.003553 5.149253 3.954467 1.494399 17 C 4.395623 4.272642 5.437731 3.549938 2.303194 18 C 4.983566 4.072198 5.050900 2.729473 2.274824 19 O 5.621655 4.767207 4.469103 2.766033 1.412579 20 H 4.930593 5.659407 5.636300 4.845010 2.269677 21 H 4.185552 4.264007 6.164849 4.156217 3.379998 22 O 5.411583 3.982310 5.506272 2.791620 3.400359 23 O 6.339865 6.172446 4.505634 4.213207 1.219525 16 17 18 19 20 16 C 0.000000 17 C 1.350202 0.000000 18 C 2.303193 1.494398 0.000000 19 O 2.357461 2.357461 1.412580 0.000000 20 H 1.092514 2.217395 3.379997 3.387719 0.000000 21 H 2.217395 1.092514 2.269677 3.387719 2.757553 22 O 3.510268 2.518320 1.219525 2.230398 4.573124 23 O 2.518320 3.510268 3.400359 2.230398 2.949620 21 22 23 21 H 0.000000 22 O 2.949621 0.000000 23 O 4.573124 4.429001 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0941691 0.6229940 0.5349225 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.2084726558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000125 0.000000 -0.000085 Rot= 1.000000 0.000000 -0.000093 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7275191. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11337408. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 7.52D-15 for 1251 28. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 279. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-11 for 1929 1895. Error on total polarization charges = -0.00022 SCF Done: E(RAM1) = -0.105107122770 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9790561. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.10D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=3.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.62D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.47D-06 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.46D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 20 RMS=2.73D-08 Max=2.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.18D-09 Max=3.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000021167 0.000007221 -0.000028154 2 6 -0.000021508 -0.000007118 -0.000027866 3 6 -0.000216420 0.000013893 0.000107727 4 6 -0.000377675 -0.000009637 0.000236261 5 6 -0.000378003 0.000009560 0.000236509 6 6 -0.000216746 -0.000013952 0.000108150 7 1 0.000016934 -0.000002083 -0.000006015 8 1 -0.000013024 0.000002248 -0.000018108 9 1 -0.000017326 0.000000920 0.000009054 10 1 -0.000039220 0.000002953 0.000035499 11 1 -0.000039256 -0.000002991 0.000035597 12 1 -0.000017393 -0.000000926 0.000009125 13 1 0.000016756 0.000002091 -0.000005886 14 1 -0.000013128 -0.000002324 -0.000018231 15 6 0.000135402 0.000005565 -0.000083511 16 6 0.000588031 -0.000010780 -0.000222078 17 6 0.000587970 0.000010811 -0.000222095 18 6 0.000135403 -0.000005533 -0.000083583 19 8 -0.000180443 0.000000021 -0.000013897 20 1 0.000078552 0.000012274 -0.000008807 21 1 0.000078553 -0.000012268 -0.000008814 22 8 -0.000043160 -0.000027888 -0.000015515 23 8 -0.000043132 0.000027942 -0.000015363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588031 RMS 0.000143354 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 = 0.000000035 at pt 95 Maximum DWI gradient std dev = 0.023328361 at pt 143 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 14.90899 # 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 -1.301621 0.760719 1.603804 2 6 0 -1.301640 -0.761020 1.603887 3 6 0 -2.063180 -1.409333 0.510258 4 6 0 -2.711917 -0.724367 -0.444705 5 6 0 -2.712215 0.723885 -0.444564 6 6 0 -2.063638 1.408933 0.510448 7 1 0 -1.707722 1.130779 2.585499 8 1 0 -0.235535 -1.124518 1.544813 9 1 0 -2.061984 -2.510987 0.526092 10 1 0 -3.264383 -1.231632 -1.250116 11 1 0 -3.264994 1.231079 -1.249805 12 1 0 -2.062876 2.510584 0.526484 13 1 0 -1.708227 -1.130978 2.585421 14 1 0 -0.235536 1.124200 1.544176 15 6 0 1.666534 -1.137238 -0.413832 16 6 0 1.106907 -0.675089 -1.720147 17 6 0 1.106760 0.675114 -1.720244 18 6 0 1.666289 1.137574 -0.413998 19 8 0 1.989398 0.000259 0.358977 20 1 0 0.779980 -1.378858 -2.489185 21 1 0 0.779679 1.378700 -2.489385 22 8 0 1.892726 2.214722 0.111091 23 8 0 1.893201 -2.214261 0.111415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521739 0.000000 3 C 2.546555 1.481985 0.000000 4 C 2.896689 2.487359 1.342383 0.000000 5 C 2.487358 2.896691 2.425603 1.448253 0.000000 6 C 1.481984 2.546555 2.818266 2.425604 1.342383 7 H 1.124982 2.169647 3.299264 3.692169 3.218051 8 H 2.166596 1.127918 2.119366 3.201682 3.675345 9 H 3.527560 2.191381 1.101769 2.134682 3.439385 10 H 3.995843 3.495593 2.138547 1.100556 2.185830 11 H 3.495592 3.995845 3.393222 2.185830 1.100556 12 H 2.191382 3.527559 3.919951 3.439386 2.134683 13 H 2.169658 1.124985 2.123623 3.217824 3.691791 14 H 1.127923 2.166609 3.290601 3.674957 3.201449 15 C 4.059932 3.608710 3.852110 4.397983 4.757959 16 C 4.348701 4.105811 3.945031 4.026487 4.262621 17 C 4.105719 4.348876 4.400975 4.262376 4.026700 18 C 3.608606 4.060187 4.609764 4.757779 4.398110 19 O 3.599819 3.600038 4.293393 4.824246 4.824363 20 H 5.065907 4.633368 4.132934 4.098975 4.560420 21 H 4.633347 5.066080 4.985262 4.560137 4.099195 22 O 3.813944 4.613833 5.379805 5.490892 4.872046 23 O 4.613526 3.813973 4.057084 4.871977 5.491054 6 7 8 9 10 6 C 0.000000 7 H 2.123648 0.000000 8 H 3.290933 2.887339 0.000000 9 H 3.919951 4.198705 2.509184 0.000000 10 H 3.393223 4.766143 4.122744 2.497484 0.000000 11 H 2.138547 4.140618 4.747246 4.313247 2.462711 12 H 1.101768 2.503904 4.194059 5.021571 4.313248 13 H 3.298935 2.261757 1.803255 2.504078 4.140422 14 H 2.119344 1.803254 2.248718 4.193685 4.746781 15 C 4.609931 5.052276 2.730260 4.083197 5.002223 16 C 4.401256 5.451777 3.558665 4.296275 4.431574 17 C 3.945365 5.164142 3.962452 5.023764 4.792035 18 C 3.852349 4.514530 3.545551 5.300546 5.533874 19 O 4.293530 4.461409 2.760734 4.769484 5.631070 20 H 4.985553 6.183797 4.167624 4.295389 4.232474 21 H 4.133323 5.657125 4.855050 5.683117 4.970319 22 O 4.057290 4.501205 4.211363 6.176106 6.350277 23 O 5.379901 5.502457 2.788133 3.987918 5.424020 11 12 13 14 15 11 H 0.000000 12 H 2.497484 0.000000 13 H 4.765690 4.198329 0.000000 14 H 4.122544 2.509368 2.887704 0.000000 15 C 5.534234 5.300878 4.514928 3.544823 0.000000 16 C 4.792517 5.024280 5.164371 3.961742 1.494397 17 C 4.432003 4.296899 5.452052 3.558072 2.303189 18 C 5.002487 4.083668 5.052742 2.729756 2.274811 19 O 5.631317 4.769771 4.461970 2.760122 1.412577 20 H 4.970880 5.683648 5.657229 4.854335 2.269680 21 H 4.232934 4.296132 6.183997 4.167139 3.379996 22 O 5.424175 3.988343 5.502989 2.787915 3.400344 23 O 6.350611 6.176325 4.501610 4.210659 1.219525 16 17 18 19 20 16 C 0.000000 17 C 1.350203 0.000000 18 C 2.303188 1.494396 0.000000 19 O 2.357465 2.357465 1.412577 0.000000 20 H 1.092517 2.217398 3.379996 3.387725 0.000000 21 H 2.217399 1.092517 2.269680 3.387726 2.757559 22 O 3.510263 2.518318 1.219525 2.230390 4.573124 23 O 2.518318 3.510264 3.400345 2.230390 2.949623 21 22 23 21 H 0.000000 22 O 2.949624 0.000000 23 O 4.573124 4.428983 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0941010 0.6197728 0.5325652 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.9118529327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000134 0.000000 -0.000088 Rot= 1.000000 0.000000 -0.000093 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7311529. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11442627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1685. Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 1847 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-11 for 1906 1904. Error on total polarization charges = -0.00022 SCF Done: E(RAM1) = -0.105200550943 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9864879. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=3.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.60D-05 Max=5.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.42D-06 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.19D-06 Max=1.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 20 RMS=2.72D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.16D-09 Max=3.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000015661 0.000008122 -0.000033695 2 6 -0.000016011 -0.000008003 -0.000033397 3 6 -0.000206988 0.000014617 0.000101439 4 6 -0.000357431 -0.000009974 0.000227793 5 6 -0.000357810 0.000009906 0.000228076 6 6 -0.000207310 -0.000014674 0.000101882 7 1 0.000017485 -0.000002250 -0.000007306 8 1 -0.000013419 0.000002305 -0.000018324 9 1 -0.000016649 0.000001090 0.000008660 10 1 -0.000037211 0.000003148 0.000035094 11 1 -0.000037243 -0.000003189 0.000035199 12 1 -0.000016719 -0.000001097 0.000008737 13 1 0.000017295 0.000002254 -0.000007159 14 1 -0.000013540 -0.000002387 -0.000018450 15 6 0.000127729 0.000005648 -0.000078448 16 6 0.000560570 -0.000010740 -0.000205215 17 6 0.000560542 0.000010763 -0.000205252 18 6 0.000127726 -0.000005622 -0.000078516 19 8 -0.000176142 0.000000018 -0.000017348 20 1 0.000075906 0.000012304 -0.000006630 21 1 0.000075904 -0.000012296 -0.000006637 22 8 -0.000045521 -0.000028035 -0.000015329 23 8 -0.000045500 0.000028092 -0.000015174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560570 RMS 0.000136456 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 = 0.000000029 at pt 9 Maximum DWI gradient std dev = 0.024768510 at pt 143 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 15.17096 # 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 -1.301947 0.760719 1.602790 2 6 0 -1.301978 -0.761020 1.602883 3 6 0 -2.069903 -1.409330 0.513734 4 6 0 -2.724094 -0.724365 -0.437499 5 6 0 -2.724405 0.723881 -0.437348 6 6 0 -2.070375 1.408928 0.513937 7 1 0 -1.702213 1.130812 2.586864 8 1 0 -0.236196 -1.124448 1.537519 9 1 0 -2.068634 -2.510983 0.529564 10 1 0 -3.281254 -1.231625 -1.239670 11 1 0 -3.281894 1.231068 -1.239336 12 1 0 -2.069559 2.510578 0.529983 13 1 0 -1.702777 -1.130992 2.586788 14 1 0 -0.236185 1.124112 1.536826 15 6 0 1.670954 -1.137226 -0.416074 16 6 0 1.125005 -0.675089 -1.728171 17 6 0 1.124857 0.675114 -1.728270 18 6 0 1.670708 1.137563 -0.416243 19 8 0 1.985592 0.000260 0.360129 20 1 0 0.806128 -1.378866 -2.500578 21 1 0 0.805826 1.378708 -2.500781 22 8 0 1.891708 2.214709 0.111166 23 8 0 1.892182 -2.214247 0.111494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521739 0.000000 3 C 2.546549 1.481978 0.000000 4 C 2.896681 2.487352 1.342381 0.000000 5 C 2.487350 2.896683 2.425596 1.448246 0.000000 6 C 1.481978 2.546549 2.818258 2.425597 1.342381 7 H 1.124981 2.169662 3.299301 3.692248 3.218125 8 H 2.166550 1.127938 2.119380 3.201624 3.675269 9 H 3.527557 2.191380 1.101767 2.134676 3.439374 10 H 3.995832 3.495584 2.138545 1.100553 2.185819 11 H 3.495583 3.995834 3.393211 2.185818 1.100553 12 H 2.191381 3.527555 3.919942 3.439374 2.134676 13 H 2.169675 1.124984 2.123631 3.217880 3.691839 14 H 1.127943 2.166565 3.290527 3.674850 3.201373 15 C 4.064006 3.613315 3.864271 4.414449 4.773190 16 C 4.364281 4.122324 3.971484 4.060028 4.294333 17 C 4.122217 4.364470 4.424701 4.294073 4.060256 18 C 3.613196 4.064277 4.619923 4.772999 4.414589 19 O 3.595889 3.596123 4.296227 4.831401 4.831528 20 H 5.085218 4.654486 4.166360 4.140910 4.598165 21 H 4.654451 5.085404 5.013010 4.597868 4.141145 22 O 3.812934 4.613005 5.384243 5.499529 4.881796 23 O 4.612684 3.812975 4.062980 4.881716 5.499700 6 7 8 9 10 6 C 0.000000 7 H 2.123657 0.000000 8 H 3.290885 2.887305 0.000000 9 H 3.919942 4.198740 2.509239 0.000000 10 H 3.393212 4.766219 4.122698 2.497477 0.000000 11 H 2.138545 4.140682 4.747173 4.313229 2.462693 12 H 1.101767 2.503888 4.194015 5.021561 4.313231 13 H 3.298945 2.261804 1.803294 2.504076 4.140471 14 H 2.119357 1.803293 2.248560 4.193610 4.746670 15 C 4.620104 5.053700 2.730185 4.094625 5.021114 16 C 4.425000 5.465708 3.566444 4.320556 4.468051 17 C 3.971836 5.178839 3.969416 5.044543 4.825785 18 C 3.864528 4.516115 3.545442 5.309342 5.550947 19 O 4.296378 4.453807 2.754551 4.771980 5.640617 20 H 5.013319 6.202606 4.178205 4.327552 4.279984 21 H 4.166769 5.677662 4.864099 5.707469 5.010835 22 O 4.063201 4.496686 4.208614 6.179930 6.360936 23 O 5.384350 5.498778 2.784099 3.993858 5.436509 11 12 13 14 15 11 H 0.000000 12 H 2.497477 0.000000 13 H 4.765728 4.198334 0.000000 14 H 4.122482 2.509438 2.887700 0.000000 15 C 5.551331 5.309701 4.516556 3.544664 0.000000 16 C 4.826298 5.045094 5.179100 3.968648 1.494399 17 C 4.468512 4.321219 5.466010 3.565794 2.303184 18 C 5.021404 4.095133 5.054200 2.729633 2.274788 19 O 5.640885 4.772294 4.454414 2.753897 1.412573 20 H 5.011428 5.708034 5.677794 4.863327 2.269685 21 H 4.280479 4.328337 6.202825 4.177663 3.379996 22 O 5.436686 3.994318 5.499341 2.783853 3.400321 23 O 6.361290 6.180170 4.497139 4.207869 1.219527 16 17 18 19 20 16 C 0.000000 17 C 1.350203 0.000000 18 C 2.303183 1.494399 0.000000 19 O 2.357478 2.357478 1.412573 0.000000 20 H 1.092519 2.217404 3.379995 3.387738 0.000000 21 H 2.217404 1.092519 2.269685 3.387738 2.757574 22 O 3.510260 2.518320 1.219527 2.230378 4.573125 23 O 2.518320 3.510260 3.400322 2.230378 2.949627 21 22 23 21 H 0.000000 22 O 2.949627 0.000000 23 O 4.573125 4.428957 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0941070 0.6166142 0.5302334 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.6233452369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000144 0.000000 -0.000091 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7315193. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11454348. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1250. Iteration 1 A*A^-1 deviation from orthogonality is 6.88D-15 for 1906 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-11 for 1942 1906. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.105289335879 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9872957. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=3.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.58D-05 Max=5.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.37D-06 Max=1.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.44D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 20 RMS=2.71D-08 Max=2.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000010692 0.000008819 -0.000037111 2 6 -0.000011054 -0.000008683 -0.000036798 3 6 -0.000193908 0.000015074 0.000094968 4 6 -0.000340485 -0.000010284 0.000218508 5 6 -0.000340903 0.000010216 0.000218805 6 6 -0.000194272 -0.000015122 0.000095467 7 1 0.000017689 -0.000002427 -0.000008518 8 1 -0.000013839 0.000002317 -0.000017879 9 1 -0.000015732 0.000001234 0.000008309 10 1 -0.000034346 0.000003283 0.000033973 11 1 -0.000034379 -0.000003328 0.000034090 12 1 -0.000015804 -0.000001241 0.000008391 13 1 0.000017489 0.000002428 -0.000008350 14 1 -0.000013981 -0.000002405 -0.000018003 15 6 0.000119525 0.000004933 -0.000074337 16 6 0.000534681 -0.000010780 -0.000187877 17 6 0.000534695 0.000010805 -0.000187925 18 6 0.000119508 -0.000004914 -0.000074402 19 8 -0.000171722 0.000000020 -0.000022115 20 1 0.000072402 0.000012565 -0.000003978 21 1 0.000072400 -0.000012560 -0.000003983 22 8 -0.000048631 -0.000028602 -0.000015703 23 8 -0.000048641 0.000028653 -0.000015534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534695 RMS 0.000129780 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 = 0.000000016 at pt 95 Maximum DWI gradient std dev = 0.026705492 at pt 143 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 15.43293 # 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 -1.302127 0.760720 1.601603 2 6 0 -1.302171 -0.761021 1.601707 3 6 0 -2.076566 -1.409328 0.517156 4 6 0 -2.736293 -0.724363 -0.430245 5 6 0 -2.736619 0.723876 -0.430082 6 6 0 -2.077056 1.408925 0.517373 7 1 0 -1.696439 1.130843 2.588064 8 1 0 -0.236758 -1.124385 1.529944 9 1 0 -2.075221 -2.510978 0.532979 10 1 0 -3.298189 -1.231618 -1.229105 11 1 0 -3.298863 1.231058 -1.228744 12 1 0 -2.076183 2.510572 0.533430 13 1 0 -1.697066 -1.131004 2.587990 14 1 0 -0.236734 1.124032 1.529190 15 6 0 1.675321 -1.137211 -0.418273 16 6 0 1.143145 -0.675089 -1.736026 17 6 0 1.142998 0.675114 -1.736126 18 6 0 1.675075 1.137549 -0.418444 19 8 0 1.981724 0.000260 0.361228 20 1 0 0.832359 -1.378874 -2.511717 21 1 0 0.832058 1.378716 -2.511922 22 8 0 1.890563 2.214695 0.111248 23 8 0 1.891038 -2.214232 0.111581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521741 0.000000 3 C 2.546545 1.481972 0.000000 4 C 2.896673 2.487344 1.342380 0.000000 5 C 2.487342 2.896675 2.425590 1.448239 0.000000 6 C 1.481972 2.546545 2.818252 2.425590 1.342380 7 H 1.124979 2.169677 3.299337 3.692327 3.218198 8 H 2.166511 1.127957 2.119393 3.201568 3.675198 9 H 3.527555 2.191378 1.101765 2.134670 3.439363 10 H 3.995821 3.495576 2.138544 1.100551 2.185808 11 H 3.495574 3.995824 3.393200 2.185807 1.100551 12 H 2.191378 3.527553 3.919934 3.439364 2.134670 13 H 2.169690 1.124982 2.123638 3.217933 3.691884 14 H 1.127963 2.166527 3.290457 3.674744 3.201296 15 C 4.067829 3.617636 3.876303 4.430906 4.788423 16 C 4.379574 4.138528 3.997809 4.093597 4.326102 17 C 4.138405 4.379779 4.448345 4.325825 4.093843 18 C 3.617502 4.068116 4.629983 4.788218 4.431062 19 O 3.591727 3.591977 4.298950 4.838512 4.838652 20 H 5.104242 4.675276 4.199624 4.182845 4.635985 21 H 4.675227 5.104444 5.040694 4.635671 4.183100 22 O 3.811623 4.611930 5.388545 5.508092 4.891461 23 O 4.611594 3.811676 4.068690 4.891368 5.508274 6 7 8 9 10 6 C 0.000000 7 H 2.123667 0.000000 8 H 3.290845 2.887273 0.000000 9 H 3.919934 4.198775 2.509287 0.000000 10 H 3.393201 4.766299 4.122646 2.497470 0.000000 11 H 2.138544 4.140752 4.747100 4.313213 2.462676 12 H 1.101765 2.503872 4.193977 5.021551 4.313214 13 H 3.298952 2.261847 1.803332 2.504077 4.140524 14 H 2.119369 1.803330 2.248418 4.193539 4.746555 15 C 4.630181 5.054789 2.729791 4.105932 5.040056 16 C 4.448664 5.479268 3.573872 4.344739 4.504681 17 C 3.998185 5.193141 3.976071 5.065270 4.859716 18 C 3.876582 4.517327 3.545091 5.318052 5.568077 19 O 4.299118 4.445886 2.748161 4.774371 5.650148 20 H 5.041022 6.221034 4.188412 4.359570 4.327610 21 H 4.200057 5.697771 4.872840 5.731790 5.051574 22 O 4.068932 4.491763 4.205669 6.183631 6.371560 23 O 5.388664 5.494769 2.779754 3.999605 5.448949 11 12 13 14 15 11 H 0.000000 12 H 2.497471 0.000000 13 H 4.765768 4.198336 0.000000 14 H 4.122413 2.509503 2.887700 0.000000 15 C 5.568488 5.318443 4.517814 3.544261 0.000000 16 C 4.860264 5.065860 5.193436 3.975240 1.494403 17 C 4.505179 4.345448 5.479599 3.573161 2.303178 18 C 5.040376 4.106482 5.055326 2.729190 2.274761 19 O 5.650440 4.774717 4.446541 2.747463 1.412567 20 H 5.052203 5.732393 5.697933 4.872004 2.269690 21 H 4.328147 4.360404 6.221275 4.187812 3.379993 22 O 5.449153 4.000107 5.495365 2.779478 3.400294 23 O 6.371935 6.183896 4.492268 4.204882 1.219529 16 17 18 19 20 16 C 0.000000 17 C 1.350203 0.000000 18 C 2.303178 1.494403 0.000000 19 O 2.357495 2.357495 1.412568 0.000000 20 H 1.092519 2.217410 3.379993 3.387752 0.000000 21 H 2.217410 1.092519 2.269690 3.387752 2.757591 22 O 3.510257 2.518324 1.219529 2.230363 4.573126 23 O 2.518324 3.510257 3.400294 2.230364 2.949629 21 22 23 21 H 0.000000 22 O 2.949630 0.000000 23 O 4.573126 4.428927 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0941919 0.6135125 0.5279223 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.3424489071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000153 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7351855. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11560107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1540. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1564 1522. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 859. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-11 for 1917 1915. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.105373771388 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9947733. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=3.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.56D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.32D-06 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.44D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 20 RMS=2.69D-08 Max=2.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000006365 0.000008971 -0.000040733 2 6 -0.000006700 -0.000008805 -0.000040421 3 6 -0.000182890 0.000016088 0.000088756 4 6 -0.000325634 -0.000010788 0.000210910 5 6 -0.000326091 0.000010718 0.000211228 6 6 -0.000183287 -0.000016136 0.000089309 7 1 0.000017733 -0.000002526 -0.000009495 8 1 -0.000014026 0.000002279 -0.000017406 9 1 -0.000014846 0.000001258 0.000007833 10 1 -0.000032311 0.000003349 0.000033260 11 1 -0.000032344 -0.000003401 0.000033390 12 1 -0.000014926 -0.000001267 0.000007924 13 1 0.000017525 0.000002522 -0.000009309 14 1 -0.000014192 -0.000002368 -0.000017530 15 6 0.000112768 0.000003335 -0.000071159 16 6 0.000510991 -0.000010784 -0.000170907 17 6 0.000511027 0.000010808 -0.000170969 18 6 0.000112761 -0.000003321 -0.000071222 19 8 -0.000165444 0.000000019 -0.000027008 20 1 0.000069332 0.000012580 -0.000001901 21 1 0.000069336 -0.000012580 -0.000001903 22 8 -0.000051190 -0.000029357 -0.000016411 23 8 -0.000051227 0.000029406 -0.000016237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511027 RMS 0.000123796 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 = 0.000000024 at pt 8 Maximum DWI gradient std dev = 0.028476065 at pt 143 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 15.69491 # 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 -1.302155 0.760722 1.600224 2 6 0 -1.302211 -0.761022 1.600339 3 6 0 -2.083177 -1.409322 0.520514 4 6 0 -2.748573 -0.724361 -0.422916 5 6 0 -2.748915 0.723871 -0.422740 6 6 0 -2.083687 1.408918 0.520747 7 1 0 -1.690400 1.130870 2.589078 8 1 0 -0.237219 -1.124336 1.522076 9 1 0 -2.081724 -2.510972 0.536313 10 1 0 -3.315279 -1.231614 -1.218370 11 1 0 -3.315990 1.231050 -1.217978 12 1 0 -2.082730 2.510564 0.536798 13 1 0 -1.691092 -1.131011 2.589006 14 1 0 -0.237185 1.123965 1.521257 15 6 0 1.679660 -1.137198 -0.420432 16 6 0 1.161290 -0.675089 -1.743683 17 6 0 1.161143 0.675115 -1.743786 18 6 0 1.679416 1.137537 -0.420606 19 8 0 1.977872 0.000261 0.362250 20 1 0 0.858599 -1.378882 -2.522561 21 1 0 0.858300 1.378724 -2.522770 22 8 0 1.889319 2.214682 0.111332 23 8 0 1.889792 -2.214217 0.111670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521743 0.000000 3 C 2.546539 1.481966 0.000000 4 C 2.896669 2.487341 1.342380 0.000000 5 C 2.487339 2.896672 2.425582 1.448233 0.000000 6 C 1.481965 2.546539 2.818240 2.425583 1.342380 7 H 1.124979 2.169689 3.299365 3.692387 3.218253 8 H 2.166480 1.127976 2.119411 3.201542 3.675159 9 H 3.527550 2.191373 1.101764 2.134663 3.439351 10 H 3.995815 3.495570 2.138544 1.100548 2.185799 11 H 3.495568 3.995818 3.393191 2.185798 1.100548 12 H 2.191374 3.527549 3.919920 3.439352 2.134663 13 H 2.169704 1.124982 2.123641 3.217967 3.691909 14 H 1.127982 2.166497 3.290398 3.674669 3.201248 15 C 4.071409 3.621682 3.888235 4.447437 4.803734 16 C 4.394522 4.154359 4.023959 4.127212 4.357945 17 C 4.154223 4.394743 4.471861 4.357650 4.127480 18 C 3.621534 4.071712 4.639967 4.803515 4.447610 19 O 3.587402 3.587668 4.301637 4.845704 4.845857 20 H 5.122901 4.695653 4.232644 4.224761 4.673861 21 H 4.695590 5.123119 5.068240 4.673530 4.225039 22 O 3.810027 4.610620 5.392732 5.516651 4.901119 23 O 4.610269 3.810092 4.074247 4.901009 5.516844 6 7 8 9 10 6 C 0.000000 7 H 2.123671 0.000000 8 H 3.290817 2.887244 0.000000 9 H 3.919921 4.198808 2.509320 0.000000 10 H 3.393192 4.766363 4.122620 2.497464 0.000000 11 H 2.138544 4.140804 4.747058 4.313197 2.462663 12 H 1.101764 2.503863 4.193945 5.021536 4.313199 13 H 3.298949 2.261881 1.803366 2.504084 4.140557 14 H 2.119384 1.803364 2.248301 4.193472 4.746469 15 C 4.640184 5.055550 2.729089 4.117114 5.059153 16 C 4.472203 5.492398 3.580898 4.368751 4.541513 17 C 4.024363 5.206987 3.982372 5.085881 4.893876 18 C 3.888539 4.518174 3.544513 5.326676 5.585362 19 O 4.301825 4.437708 2.741631 4.776704 5.659798 20 H 5.068589 6.238999 4.198178 4.391337 4.375370 21 H 4.233107 5.717368 4.881214 5.755993 5.092551 22 O 4.074513 4.486453 4.202547 6.187212 6.382233 23 O 5.392865 5.490440 2.775115 4.005163 5.461436 11 12 13 14 15 11 H 0.000000 12 H 2.497464 0.000000 13 H 4.765790 4.198334 0.000000 14 H 4.122368 2.509552 2.887707 0.000000 15 C 5.585803 5.327104 4.518708 3.543629 0.000000 16 C 4.894462 5.086516 5.207316 3.981477 1.494405 17 C 4.542054 4.369514 5.492761 3.580124 2.303172 18 C 5.059508 4.117714 5.056124 2.728438 2.274735 19 O 5.660117 4.777088 4.438413 2.740891 1.412563 20 H 5.093218 5.756638 5.717559 4.880312 2.269691 21 H 4.375955 4.392229 6.239265 4.197516 3.379988 22 O 5.461670 4.005714 5.491072 2.774810 3.400269 23 O 6.382632 6.187505 4.487010 4.201717 1.219532 16 17 18 19 20 16 C 0.000000 17 C 1.350204 0.000000 18 C 2.303172 1.494405 0.000000 19 O 2.357511 2.357511 1.412563 0.000000 20 H 1.092518 2.217414 3.379987 3.387763 0.000000 21 H 2.217414 1.092518 2.269691 3.387763 2.757605 22 O 3.510254 2.518326 1.219532 2.230350 4.573125 23 O 2.518326 3.510254 3.400269 2.230350 2.949630 21 22 23 21 H 0.000000 22 O 2.949630 0.000000 23 O 4.573125 4.428899 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0943641 0.6104588 0.5256236 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0684291152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000159 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7380497. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11642700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 1244 27. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-11 for 1943 1922. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.105454486143 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10006133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=3.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.55D-05 Max=5.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.27D-06 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.17D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.43D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 20 RMS=2.67D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000002497 0.000008995 -0.000045309 2 6 -0.000002805 -0.000008806 -0.000044996 3 6 -0.000174360 0.000017363 0.000082935 4 6 -0.000314179 -0.000011100 0.000205965 5 6 -0.000314663 0.000011023 0.000206301 6 6 -0.000174833 -0.000017410 0.000083566 7 1 0.000017869 -0.000002608 -0.000010482 8 1 -0.000014183 0.000002342 -0.000017142 9 1 -0.000014105 0.000001256 0.000007328 10 1 -0.000030890 0.000003451 0.000033039 11 1 -0.000030924 -0.000003511 0.000033182 12 1 -0.000014196 -0.000001263 0.000007431 13 1 0.000017660 0.000002598 -0.000010283 14 1 -0.000014369 -0.000002431 -0.000017265 15 6 0.000108917 0.000001454 -0.000068193 16 6 0.000488849 -0.000010799 -0.000156261 17 6 0.000488894 0.000010813 -0.000156333 18 6 0.000108953 -0.000001436 -0.000068269 19 8 -0.000157778 0.000000021 -0.000030973 20 1 0.000066576 0.000012414 -0.000000238 21 1 0.000066587 -0.000012414 -0.000000237 22 8 -0.000052231 -0.000029907 -0.000016972 23 8 -0.000052295 0.000029953 -0.000016794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488894 RMS 0.000118696 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 = 0.000000022 at pt 117 Maximum DWI gradient std dev = 0.029963723 at pt 143 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 15.95688 # 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 -1.302024 0.760723 1.598619 2 6 0 -1.302092 -0.761022 1.598745 3 6 0 -2.089761 -1.409314 0.523804 4 6 0 -2.761001 -0.724359 -0.415481 5 6 0 -2.761362 0.723866 -0.415290 6 6 0 -2.090296 1.408909 0.524057 7 1 0 -1.684054 1.130891 2.589885 8 1 0 -0.237576 -1.124298 1.513849 9 1 0 -2.088169 -2.510963 0.539557 10 1 0 -3.332629 -1.231611 -1.207402 11 1 0 -3.333382 1.231043 -1.206976 12 1 0 -2.089226 2.510554 0.540084 13 1 0 -1.684813 -1.131012 2.589814 14 1 0 -0.237533 1.123911 1.512963 15 6 0 1.684008 -1.137187 -0.422556 16 6 0 1.179377 -0.675089 -1.751111 17 6 0 1.179232 0.675115 -1.751216 18 6 0 1.683766 1.137527 -0.422733 19 8 0 1.974111 0.000262 0.363178 20 1 0 0.884739 -1.378890 -2.533060 21 1 0 0.884443 1.378731 -2.533274 22 8 0 1.888033 2.214669 0.111406 23 8 0 1.888504 -2.214203 0.111750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521745 0.000000 3 C 2.546530 1.481959 0.000000 4 C 2.896667 2.487341 1.342380 0.000000 5 C 2.487339 2.896670 2.425573 1.448225 0.000000 6 C 1.481958 2.546531 2.818223 2.425574 1.342380 7 H 1.124980 2.169698 3.299383 3.692423 3.218281 8 H 2.166458 1.127994 2.119437 3.201553 3.675158 9 H 3.527544 2.191367 1.101763 2.134656 3.439338 10 H 3.995811 3.495567 2.138545 1.100546 2.185790 11 H 3.495565 3.995814 3.393181 2.185790 1.100546 12 H 2.191368 3.527542 3.919902 3.439338 2.134656 13 H 2.169714 1.124983 2.123636 3.217973 3.691908 14 H 1.128000 2.166477 3.290352 3.674629 3.201236 15 C 4.074751 3.625459 3.900126 4.464145 4.819221 16 C 4.409036 4.169725 4.049888 4.160880 4.389866 17 C 4.169575 4.409274 4.495207 4.389551 4.161173 18 C 3.625298 4.075072 4.649929 4.818986 4.464340 19 O 3.582970 3.583250 4.304388 4.853110 4.853279 20 H 5.141075 4.715486 4.265325 4.266612 4.711750 21 H 4.715412 5.141309 5.095568 4.711401 4.266919 22 O 3.808179 4.609101 5.396867 5.525307 4.910883 23 O 4.608735 3.808253 4.079734 4.910754 5.525512 6 7 8 9 10 6 C 0.000000 7 H 2.123669 0.000000 8 H 3.290805 2.887218 0.000000 9 H 3.919903 4.198839 2.509338 0.000000 10 H 3.393182 4.766403 4.122629 2.497456 0.000000 11 H 2.138545 4.140829 4.747055 4.313182 2.462654 12 H 1.101762 2.503861 4.193921 5.021517 4.313184 13 H 3.298934 2.261903 1.803397 2.504100 4.140564 14 H 2.119408 1.803395 2.248210 4.193410 4.746419 15 C 4.650167 5.055968 2.728061 4.128225 5.078538 16 C 4.495576 5.505002 3.587410 4.392545 4.578595 17 C 4.050326 5.220278 3.988218 5.106334 4.928309 18 C 3.900462 4.518642 3.543693 5.335258 5.602922 19 O 4.304599 4.429302 2.735002 4.779066 5.669719 20 H 5.095942 6.256378 4.207361 4.422754 4.423263 21 H 4.265825 5.736319 4.889099 5.780003 5.133763 22 O 4.080029 4.480763 4.199257 6.190727 6.393075 23 O 5.397017 5.485797 2.770197 4.010612 5.474109 11 12 13 14 15 11 H 0.000000 12 H 2.497457 0.000000 13 H 4.765784 4.198327 0.000000 14 H 4.122357 2.509590 2.887717 0.000000 15 C 5.603395 5.335728 4.519222 3.542756 0.000000 16 C 4.928937 5.107021 5.220640 3.987257 1.494406 17 C 4.579186 4.393372 5.505397 3.586573 2.303167 18 C 5.078933 4.128885 5.056583 2.727360 2.274714 19 O 5.670069 4.779495 4.430058 2.734220 1.412560 20 H 5.134471 5.780697 5.736540 4.888130 2.269688 21 H 4.423904 4.423716 6.256670 4.206638 3.379983 22 O 5.474379 4.011222 5.486467 2.769863 3.400248 23 O 6.393501 6.191053 4.481372 4.198385 1.219535 16 17 18 19 20 16 C 0.000000 17 C 1.350204 0.000000 18 C 2.303166 1.494405 0.000000 19 O 2.357524 2.357524 1.412561 0.000000 20 H 1.092516 2.217418 3.379982 3.387770 0.000000 21 H 2.217418 1.092516 2.269688 3.387771 2.757621 22 O 3.510252 2.518330 1.219535 2.230336 4.573125 23 O 2.518330 3.510253 3.400248 2.230336 2.949630 21 22 23 21 H 0.000000 22 O 2.949631 0.000000 23 O 4.573125 4.428873 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0946345 0.6074402 0.5233259 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.8003393424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000161 0.000000 -0.000097 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7376419. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11630883. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1795 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-09 for 1692 1691. Iteration 2 A*A^-1 deviation from unit magnitude is 5.77D-15 for 773. Iteration 2 A*A^-1 deviation from orthogonality is 6.52D-15 for 1583 704. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 257. Iteration 2 A^-1*A deviation from orthogonality is 8.24D-16 for 1607 639. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.105531967248 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=9997785. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=3.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.54D-05 Max=5.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.22D-06 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.17D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.42D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 20 RMS=2.65D-08 Max=2.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.08D-09 Max=3.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000001110 0.000009180 -0.000050199 2 6 0.000000855 -0.000008967 -0.000049910 3 6 -0.000168094 0.000018407 0.000077883 4 6 -0.000304967 -0.000012335 0.000203165 5 6 -0.000305501 0.000012258 0.000203526 6 6 -0.000168601 -0.000018449 0.000078586 7 1 0.000018199 -0.000002742 -0.000011592 8 1 -0.000014437 0.000002510 -0.000017079 9 1 -0.000013495 0.000001329 0.000006882 10 1 -0.000029697 0.000003634 0.000033261 11 1 -0.000029728 -0.000003702 0.000033418 12 1 -0.000013595 -0.000001336 0.000006998 13 1 0.000017991 0.000002725 -0.000011378 14 1 -0.000014648 -0.000002597 -0.000017197 15 6 0.000107071 -0.000000300 -0.000065622 16 6 0.000466063 -0.000010165 -0.000143317 17 6 0.000466137 0.000010165 -0.000143368 18 6 0.000107144 0.000000320 -0.000065702 19 8 -0.000147263 0.000000023 -0.000034841 20 1 0.000063594 0.000012189 0.000001155 21 1 0.000063607 -0.000012193 0.000001158 22 8 -0.000050823 -0.000030082 -0.000018008 23 8 -0.000050923 0.000030129 -0.000017818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466137 RMS 0.000114008 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 = 0.000000018 at pt 23 Maximum DWI gradient std dev = 0.031279193 at pt 190 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 16.21885 # 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 -1.301728 0.760724 1.596775 2 6 0 -1.301806 -0.761023 1.596911 3 6 0 -2.096365 -1.409306 0.527060 4 6 0 -2.773657 -0.724357 -0.407876 5 6 0 -2.774038 0.723862 -0.407668 6 6 0 -2.096929 1.408899 0.527335 7 1 0 -1.677344 1.130904 2.590488 8 1 0 -0.237827 -1.124269 1.505197 9 1 0 -2.094606 -2.510955 0.542747 10 1 0 -3.350358 -1.231609 -1.196107 11 1 0 -3.351157 1.231036 -1.195644 12 1 0 -2.095720 2.510544 0.543320 13 1 0 -1.678169 -1.131008 2.590418 14 1 0 -0.237778 1.123869 1.504245 15 6 0 1.688414 -1.137181 -0.424671 16 6 0 1.197311 -0.675089 -1.758290 17 6 0 1.197169 0.675115 -1.758397 18 6 0 1.688175 1.137522 -0.424852 19 8 0 1.970558 0.000263 0.363963 20 1 0 0.910595 -1.378898 -2.543166 21 1 0 0.910304 1.378739 -2.543385 22 8 0 1.886790 2.214657 0.111434 23 8 0 1.887258 -2.214190 0.111784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521746 0.000000 3 C 2.546521 1.481951 0.000000 4 C 2.896665 2.487340 1.342380 0.000000 5 C 2.487337 2.896668 2.425564 1.448220 0.000000 6 C 1.481951 2.546522 2.818206 2.425565 1.342380 7 H 1.124982 2.169703 3.299391 3.692436 3.218285 8 H 2.166442 1.128012 2.119472 3.201595 3.675188 9 H 3.527536 2.191360 1.101762 2.134649 3.439325 10 H 3.995807 3.495565 2.138546 1.100544 2.185784 11 H 3.495562 3.995810 3.393172 2.185783 1.100544 12 H 2.191361 3.527535 3.919884 3.439326 2.134649 13 H 2.169720 1.124986 2.123625 3.217953 3.691882 14 H 1.128018 2.166462 3.290321 3.674619 3.201254 15 C 4.077897 3.629009 3.912084 4.481159 4.835003 16 C 4.423033 4.184537 4.075561 4.194596 4.421862 17 C 4.184376 4.423286 4.518351 4.421526 4.194917 18 C 3.628839 4.078233 4.659958 4.834752 4.481379 19 O 3.578545 3.578838 4.307360 4.860903 4.861090 20 H 5.158631 4.734631 4.297560 4.308318 4.749577 21 H 4.734549 5.158882 5.122586 4.749209 4.308658 22 O 3.806154 4.607435 5.401054 5.534190 4.920900 23 O 4.607054 3.806235 4.085284 4.920749 5.534407 6 7 8 9 10 6 C 0.000000 7 H 2.123660 0.000000 8 H 3.290808 2.887191 0.000000 9 H 3.919885 4.198867 2.509349 0.000000 10 H 3.393173 4.766419 4.122671 2.497449 0.000000 11 H 2.138546 4.140830 4.747086 4.313168 2.462645 12 H 1.101762 2.503866 4.193905 5.021499 4.313170 13 H 3.298909 2.261912 1.803423 2.504123 4.140545 14 H 2.119442 1.803420 2.248138 4.193355 4.746402 15 C 4.660221 5.056058 2.726713 4.139371 5.098358 16 C 4.518751 5.516985 3.593290 4.416094 4.615957 17 C 4.076039 5.232912 3.993501 5.126606 4.963040 18 C 3.912456 4.518743 3.542636 5.343880 5.620892 19 O 4.307597 4.420741 2.728361 4.781603 5.680094 20 H 5.122987 6.273033 4.215798 4.453722 4.471240 21 H 4.298102 5.754476 4.896353 5.803741 5.175164 22 O 4.085613 4.474739 4.195832 6.194268 6.404228 23 O 5.401222 5.480877 2.765052 4.016097 5.487136 11 12 13 14 15 11 H 0.000000 12 H 2.497450 0.000000 13 H 4.765753 4.198317 0.000000 14 H 4.122379 2.509620 2.887727 0.000000 15 C 5.621399 5.344397 4.519367 3.541649 0.000000 16 C 4.963713 5.127351 5.233307 3.992476 1.494406 17 C 4.616601 4.416992 5.517413 3.592393 2.303164 18 C 5.098797 4.140098 5.056713 2.725967 2.274702 19 O 5.680477 4.782081 4.421547 2.727541 1.412560 20 H 5.175916 5.804489 5.754722 4.895318 2.269680 21 H 4.471943 4.454763 6.273352 4.215016 3.379979 22 O 5.487445 4.016773 5.481585 2.764694 3.400232 23 O 6.404681 6.194631 4.475397 4.194921 1.219537 16 17 18 19 20 16 C 0.000000 17 C 1.350205 0.000000 18 C 2.303163 1.494406 0.000000 19 O 2.357534 2.357535 1.412561 0.000000 20 H 1.092512 2.217421 3.379978 3.387772 0.000000 21 H 2.217421 1.092512 2.269680 3.387773 2.757638 22 O 3.510254 2.518340 1.219538 2.230321 4.573127 23 O 2.518339 3.510254 3.400233 2.230321 2.949633 21 22 23 21 H 0.000000 22 O 2.949634 0.000000 23 O 4.573128 4.428847 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0950133 0.6044368 0.5210126 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.5364113750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000157 0.000000 -0.000100 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7429593. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11784972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1350. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1794 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-11 for 1937 1935. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.105606512500 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10106605. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.53D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.17D-06 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.41D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 20 RMS=2.63D-08 Max=2.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.90D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000004383 0.000009550 -0.000054700 2 6 0.000004181 -0.000009324 -0.000054440 3 6 -0.000163068 0.000019381 0.000073750 4 6 -0.000298510 -0.000013703 0.000201613 5 6 -0.000299067 0.000013632 0.000201973 6 6 -0.000163595 -0.000019411 0.000074525 7 1 0.000018657 -0.000002926 -0.000012886 8 1 -0.000014929 0.000002760 -0.000017159 9 1 -0.000012982 0.000001422 0.000006524 10 1 -0.000028597 0.000003898 0.000033845 11 1 -0.000028622 -0.000003972 0.000034012 12 1 -0.000013085 -0.000001427 0.000006651 13 1 0.000018457 0.000002901 -0.000012666 14 1 -0.000015156 -0.000002842 -0.000017266 15 6 0.000101041 -0.000000870 -0.000061739 16 6 0.000447095 -0.000009297 -0.000132228 17 6 0.000447144 0.000009300 -0.000132279 18 6 0.000101093 0.000000867 -0.000061839 19 8 -0.000132826 0.000000026 -0.000039225 20 1 0.000060174 0.000011786 0.000002014 21 1 0.000060193 -0.000011797 0.000002018 22 8 -0.000045916 -0.000029841 -0.000020355 23 8 -0.000046065 0.000029886 -0.000020143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447144 RMS 0.000109989 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 = 0.000000025 at pt 125 Maximum DWI gradient std dev = 0.032556316 at pt 190 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 16.48082 # 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 -1.301264 0.760724 1.594715 2 6 0 -1.301350 -0.761022 1.594860 3 6 0 -2.102981 -1.409299 0.530303 4 6 0 -2.786528 -0.724357 -0.400074 5 6 0 -2.786931 0.723860 -0.399847 6 6 0 -2.103574 1.408891 0.530604 7 1 0 -1.670267 1.130911 2.590905 8 1 0 -0.237973 -1.124245 1.496142 9 1 0 -2.101025 -2.510947 0.545905 10 1 0 -3.368453 -1.231607 -1.184455 11 1 0 -3.369299 1.231031 -1.183951 12 1 0 -2.102201 2.510536 0.546530 13 1 0 -1.671155 -1.131000 2.590834 14 1 0 -0.237922 1.123834 1.495126 15 6 0 1.692836 -1.137177 -0.426784 16 6 0 1.215074 -0.675089 -1.765241 17 6 0 1.214934 0.675114 -1.765351 18 6 0 1.692599 1.137519 -0.426969 19 8 0 1.967203 0.000263 0.364596 20 1 0 0.936150 -1.378905 -2.552906 21 1 0 0.935864 1.378744 -2.553131 22 8 0 1.885621 2.214645 0.111379 23 8 0 1.886084 -2.214177 0.111737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521746 0.000000 3 C 2.546512 1.481943 0.000000 4 C 2.896663 2.487340 1.342380 0.000000 5 C 2.487337 2.896667 2.425558 1.448217 0.000000 6 C 1.481943 2.546513 2.818190 2.425558 1.342380 7 H 1.124987 2.169704 3.299392 3.692426 3.218265 8 H 2.166429 1.128029 2.119518 3.201668 3.675249 9 H 3.527528 2.191352 1.101761 2.134642 3.439315 10 H 3.995803 3.495562 2.138548 1.100542 2.185779 11 H 3.495560 3.995807 3.393165 2.185778 1.100542 12 H 2.191354 3.527527 3.919868 3.439316 2.134642 13 H 2.169722 1.124990 2.123608 3.217911 3.691834 14 H 1.128036 2.166451 3.290302 3.674641 3.201305 15 C 4.080825 3.632312 3.924066 4.498426 4.851030 16 C 4.436533 4.198816 4.100985 4.228347 4.453919 17 C 4.198646 4.436800 4.541296 4.453560 4.228699 18 C 3.632135 4.081175 4.670019 4.850761 4.498671 19 O 3.574126 3.574430 4.310536 4.869061 4.869266 20 H 5.175597 4.753121 4.329368 4.349879 4.787339 21 H 4.753033 5.175863 5.149303 4.786949 4.350253 22 O 3.804000 4.605660 5.405314 5.543311 4.931180 23 O 4.605264 3.804084 4.090925 4.931006 5.543541 6 7 8 9 10 6 C 0.000000 7 H 2.123645 0.000000 8 H 3.290823 2.887161 0.000000 9 H 3.919869 4.198894 2.509354 0.000000 10 H 3.393166 4.766411 4.122746 2.497445 0.000000 11 H 2.138548 4.140806 4.747149 4.313157 2.462639 12 H 1.101761 2.503877 4.193893 5.021483 4.313159 13 H 3.298876 2.261911 1.803443 2.504152 4.140501 14 H 2.119486 1.803440 2.248079 4.193305 4.746418 15 C 4.670309 5.055802 2.725039 4.150512 5.118557 16 C 4.541729 5.528367 3.598570 4.439402 4.653573 17 C 4.101504 5.244912 3.998246 5.146696 4.998046 18 C 3.924478 4.518460 3.541333 5.352511 5.639219 19 O 4.310803 4.412030 2.721712 4.784301 5.690896 20 H 5.149735 6.288989 4.223531 4.484260 4.519288 21 H 4.329955 5.771867 4.903005 5.827213 5.216738 22 O 4.091292 4.468431 4.192304 6.197854 6.415695 23 O 5.405502 5.475721 2.759737 4.021644 5.500520 11 12 13 14 15 11 H 0.000000 12 H 2.497446 0.000000 13 H 4.765699 4.198305 0.000000 14 H 4.122434 2.509644 2.887734 0.000000 15 C 5.639762 5.353079 4.519125 3.540302 0.000000 16 C 4.998766 5.147505 5.245337 3.997163 1.494406 17 C 4.654273 4.440377 5.528825 3.597617 2.303161 18 C 5.119041 4.151311 5.056496 2.724252 2.274696 19 O 5.691312 4.784832 4.412884 2.720861 1.412562 20 H 5.217537 5.828021 5.772137 4.901909 2.269670 21 H 4.520055 4.485386 6.289335 4.222693 3.379973 22 O 5.500869 4.022392 5.476468 2.759359 3.400221 23 O 6.416176 6.198256 4.469132 4.191358 1.219540 16 17 18 19 20 16 C 0.000000 17 C 1.350203 0.000000 18 C 2.303161 1.494405 0.000000 19 O 2.357542 2.357542 1.412562 0.000000 20 H 1.092507 2.217421 3.379972 3.387771 0.000000 21 H 2.217421 1.092507 2.269670 3.387772 2.757648 22 O 3.510257 2.518351 1.219540 2.230305 4.573130 23 O 2.518351 3.510257 3.400221 2.230306 2.949640 21 22 23 21 H 0.000000 22 O 2.949641 0.000000 23 O 4.573130 4.428822 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0954972 0.6014490 0.5186855 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.2765503892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000153 0.000000 -0.000103 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7417173. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11749323. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 1933. Iteration 1 A*A^-1 deviation from orthogonality is 8.33D-15 for 1933 100. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1281. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-11 for 1952 1933. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.105678646330 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10081367. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.52D-05 Max=6.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.12D-06 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.41D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.61D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=3.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000006808 0.000010078 -0.000058988 2 6 0.000006659 -0.000009846 -0.000058761 3 6 -0.000160285 0.000020506 0.000071024 4 6 -0.000292176 -0.000014888 0.000200154 5 6 -0.000292735 0.000014822 0.000200518 6 6 -0.000160820 -0.000020523 0.000071867 7 1 0.000019078 -0.000003114 -0.000014172 8 1 -0.000015537 0.000003053 -0.000017372 9 1 -0.000012597 0.000001525 0.000006207 10 1 -0.000027656 0.000004187 0.000034572 11 1 -0.000027676 -0.000004264 0.000034748 12 1 -0.000012700 -0.000001528 0.000006344 13 1 0.000018891 0.000003081 -0.000013949 14 1 -0.000015768 -0.000003130 -0.000017471 15 6 0.000098270 -0.000000615 -0.000060285 16 6 0.000430049 -0.000008526 -0.000121888 17 6 0.000430077 0.000008512 -0.000121932 18 6 0.000098314 0.000000603 -0.000060388 19 8 -0.000121932 0.000000026 -0.000041727 20 1 0.000057628 0.000011325 0.000002529 21 1 0.000057644 -0.000011337 0.000002531 22 8 -0.000041689 -0.000028810 -0.000021898 23 8 -0.000041850 0.000028863 -0.000021665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430077 RMS 0.000106610 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.033729233 at pt 190 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 16.74279 # 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 -1.300691 0.760724 1.592455 2 6 0 -1.300784 -0.761021 1.592608 3 6 0 -2.109646 -1.409293 0.533543 4 6 0 -2.799555 -0.724357 -0.392131 5 6 0 -2.799979 0.723859 -0.391885 6 6 0 -2.110270 1.408884 0.533871 7 1 0 -1.662882 1.130914 2.591146 8 1 0 -0.238072 -1.124221 1.486702 9 1 0 -2.107506 -2.510941 0.549069 10 1 0 -3.386816 -1.231606 -1.172523 11 1 0 -3.387708 1.231027 -1.171977 12 1 0 -2.108744 2.510529 0.549749 13 1 0 -1.663830 -1.130991 2.591074 14 1 0 -0.238021 1.123800 1.485624 15 6 0 1.697286 -1.137176 -0.428887 16 6 0 1.232700 -0.675088 -1.771970 17 6 0 1.232561 0.675112 -1.772083 18 6 0 1.697051 1.137518 -0.429077 19 8 0 1.964022 0.000264 0.365104 20 1 0 0.961466 -1.378908 -2.562305 21 1 0 0.961182 1.378744 -2.562535 22 8 0 1.884533 2.214634 0.111254 23 8 0 1.884991 -2.214164 0.111620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521746 0.000000 3 C 2.546503 1.481935 0.000000 4 C 2.896661 2.487337 1.342380 0.000000 5 C 2.487334 2.896665 2.425554 1.448216 0.000000 6 C 1.481935 2.546504 2.818177 2.425554 1.342380 7 H 1.124991 2.169703 3.299390 3.692424 3.218254 8 H 2.166417 1.128046 2.119568 3.201734 3.675304 9 H 3.527521 2.191346 1.101760 2.134636 3.439308 10 H 3.995798 3.495558 2.138550 1.100540 2.185775 11 H 3.495556 3.995803 3.393159 2.185775 1.100540 12 H 2.191347 3.527519 3.919855 3.439309 2.134636 13 H 2.169722 1.124995 2.123590 3.217877 3.691794 14 H 1.128053 2.166440 3.290288 3.674657 3.201347 15 C 4.083591 3.635430 3.936121 4.515899 4.867259 16 C 4.449605 4.212637 4.126224 4.262096 4.485999 17 C 4.212459 4.449883 4.564099 4.485615 4.262477 18 C 3.635247 4.083953 4.680152 4.866971 4.516169 19 O 3.569739 3.570052 4.313930 4.877514 4.877738 20 H 5.192053 4.771044 4.360840 4.391283 4.825020 21 H 4.770949 5.192330 5.175793 4.824607 4.391689 22 O 3.801770 4.603822 5.409680 5.552634 4.941681 23 O 4.603412 3.801856 4.096702 4.941484 5.552877 6 7 8 9 10 6 C 0.000000 7 H 2.123630 0.000000 8 H 3.290842 2.887129 0.000000 9 H 3.919856 4.198914 2.509369 0.000000 10 H 3.393160 4.766408 4.122815 2.497441 0.000000 11 H 2.138551 4.140790 4.747207 4.313147 2.462633 12 H 1.101760 2.503883 4.193889 5.021470 4.313150 13 H 3.298842 2.261905 1.803460 2.504176 4.140467 14 H 2.119534 1.803457 2.248021 4.193263 4.746429 15 C 4.680471 5.055250 2.723097 4.161739 5.139066 16 C 4.564570 5.539207 3.603309 4.462572 4.691373 17 C 4.126787 5.256340 4.002504 5.166694 5.033259 18 C 3.936573 4.517846 3.539826 5.361220 5.657841 19 O 4.314226 4.403187 2.715081 4.787205 5.702041 20 H 5.176259 6.304321 4.230628 4.514502 4.567357 21 H 4.361474 5.788571 4.909110 5.850519 5.258436 22 O 4.097108 4.461890 4.188706 6.201541 6.427424 23 O 5.409889 5.470374 2.754310 4.027341 5.514200 11 12 13 14 15 11 H 0.000000 12 H 2.497442 0.000000 13 H 4.765652 4.198288 0.000000 14 H 4.122484 2.509678 2.887738 0.000000 15 C 5.658421 5.361841 4.518551 3.538754 0.000000 16 C 5.034028 5.167570 5.256794 4.001367 1.494402 17 C 4.692128 4.463629 5.539695 3.602303 2.303156 18 C 5.139594 4.162611 5.055983 2.722273 2.274694 19 O 5.702491 4.787791 4.404087 2.714201 1.412565 20 H 5.259286 5.851392 5.788864 4.907958 2.269656 21 H 4.568186 4.515716 6.304692 4.229737 3.379964 22 O 5.514589 4.028162 5.471160 2.753915 3.400213 23 O 6.427933 6.201984 4.462632 4.187729 1.219543 16 17 18 19 20 16 C 0.000000 17 C 1.350200 0.000000 18 C 2.303156 1.494401 0.000000 19 O 2.357545 2.357545 1.412566 0.000000 20 H 1.092502 2.217418 3.379963 3.387766 0.000000 21 H 2.217418 1.092502 2.269656 3.387767 2.757653 22 O 3.510259 2.518363 1.219543 2.230289 4.573130 23 O 2.518363 3.510259 3.400213 2.230290 2.949649 21 22 23 21 H 0.000000 22 O 2.949650 0.000000 23 O 4.573130 4.428798 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0960770 0.5984726 0.5163443 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.0200135532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000148 0.000000 -0.000105 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7441745. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11820675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1420. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1937 212. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-11 for 1971 1937. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.105748561857 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10131731. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.06D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=6.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.08D-06 Max=1.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.40D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.59D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.02D-09 Max=3.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000007768 0.000010729 -0.000061922 2 6 0.000007663 -0.000010509 -0.000061733 3 6 -0.000156097 0.000021323 0.000067895 4 6 -0.000284389 -0.000014331 0.000198059 5 6 -0.000284981 0.000014262 0.000198448 6 6 -0.000156585 -0.000021333 0.000068753 7 1 0.000019357 -0.000003317 -0.000015403 8 1 -0.000016329 0.000003321 -0.000017470 9 1 -0.000012311 0.000001645 0.000006017 10 1 -0.000026542 0.000004438 0.000034971 11 1 -0.000026553 -0.000004516 0.000035148 12 1 -0.000012408 -0.000001649 0.000006157 13 1 0.000019180 0.000003277 -0.000015178 14 1 -0.000016573 -0.000003393 -0.000017552 15 6 0.000096253 -0.000000712 -0.000058572 16 6 0.000412249 -0.000008960 -0.000112338 17 6 0.000412280 0.000008939 -0.000112406 18 6 0.000096276 0.000000701 -0.000058673 19 8 -0.000113027 0.000000028 -0.000043771 20 1 0.000055366 0.000010911 0.000002980 21 1 0.000055377 -0.000010920 0.000002980 22 8 -0.000037917 -0.000027948 -0.000023316 23 8 -0.000038056 0.000028014 -0.000023076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412280 RMS 0.000103019 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 = 0.000000023 at pt 7 Maximum DWI gradient std dev = 0.035007297 at pt 190 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 17.00476 # 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 -1.300037 0.760724 1.590015 2 6 0 -1.300136 -0.761021 1.590174 3 6 0 -2.116345 -1.409290 0.536773 4 6 0 -2.812707 -0.724357 -0.384058 5 6 0 -2.813153 0.723856 -0.383791 6 6 0 -2.117000 1.408881 0.537129 7 1 0 -1.655253 1.130914 2.591213 8 1 0 -0.238153 -1.124193 1.476932 9 1 0 -2.114027 -2.510938 0.552223 10 1 0 -3.405397 -1.231601 -1.160335 11 1 0 -3.406335 1.231020 -1.159745 12 1 0 -2.115326 2.510524 0.552962 13 1 0 -1.656258 -1.130982 2.591139 14 1 0 -0.238106 1.123764 1.475798 15 6 0 1.701760 -1.137177 -0.430981 16 6 0 1.250209 -0.675088 -1.778493 17 6 0 1.250072 0.675109 -1.778609 18 6 0 1.701527 1.137520 -0.431175 19 8 0 1.960975 0.000265 0.365504 20 1 0 0.986588 -1.378909 -2.571391 21 1 0 0.986307 1.378742 -2.571626 22 8 0 1.883518 2.214623 0.111064 23 8 0 1.883972 -2.214152 0.111438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521745 0.000000 3 C 2.546495 1.481926 0.000000 4 C 2.896653 2.487329 1.342379 0.000000 5 C 2.487326 2.896657 2.425550 1.448213 0.000000 6 C 1.481926 2.546497 2.818171 2.425551 1.342379 7 H 1.124996 2.169701 3.299389 3.692419 3.218241 8 H 2.166402 1.128063 2.119619 3.201793 3.675351 9 H 3.527515 2.191340 1.101759 2.134631 3.439301 10 H 3.995788 3.495550 2.138551 1.100538 2.185769 11 H 3.495547 3.995793 3.393153 2.185768 1.100538 12 H 2.191341 3.527514 3.919848 3.439302 2.134631 13 H 2.169722 1.125000 2.123572 3.217843 3.691753 14 H 1.128070 2.166426 3.290275 3.674667 3.201385 15 C 4.086226 3.638398 3.948230 4.533545 4.883658 16 C 4.462305 4.226058 4.151289 4.295831 4.518092 17 C 4.225875 4.462592 4.586772 4.517682 4.296242 18 C 3.638210 4.086598 4.690342 4.883350 4.533839 19 O 3.565378 3.565700 4.317489 4.886200 4.886443 20 H 5.208070 4.788478 4.392016 4.432551 4.862639 21 H 4.788380 5.208358 5.202088 4.862200 4.432990 22 O 3.799492 4.601942 5.414137 5.562128 4.952372 23 O 4.601521 3.799578 4.102591 4.952151 5.562385 6 7 8 9 10 6 C 0.000000 7 H 2.123613 0.000000 8 H 3.290860 2.887092 0.000000 9 H 3.919849 4.198933 2.509392 0.000000 10 H 3.393154 4.766402 4.122881 2.497438 0.000000 11 H 2.138552 4.140772 4.747260 4.313136 2.462621 12 H 1.101758 2.503888 4.193885 5.021462 4.313139 13 H 3.298810 2.261897 1.803475 2.504198 4.140431 14 H 2.119583 1.803471 2.247957 4.193224 4.746437 15 C 4.690691 5.054446 2.720949 4.173025 5.159837 16 C 4.587280 5.549566 3.607592 4.485607 4.729323 17 C 4.151896 5.267258 4.006352 5.186601 5.068648 18 C 3.948721 4.516950 3.538160 5.369987 5.676713 19 O 4.317816 4.394229 2.708476 4.790265 5.713459 20 H 5.202590 6.319100 4.237192 4.544476 4.615443 21 H 4.392697 5.804667 4.914755 5.873680 5.300254 22 O 4.103035 4.455161 4.185066 6.205313 6.439373 23 O 5.414366 5.464875 2.748818 4.033158 5.528131 11 12 13 14 15 11 H 0.000000 12 H 2.497439 0.000000 13 H 4.765602 4.198271 0.000000 14 H 4.122532 2.509719 2.887736 0.000000 15 C 5.677331 5.370662 4.517691 3.537052 0.000000 16 C 5.069468 5.187546 5.267739 4.005167 1.494394 17 C 4.730133 4.486745 5.550082 3.606539 2.303151 18 C 5.160408 4.173971 5.055215 2.720094 2.274697 19 O 5.713944 4.790905 4.395173 2.707574 1.412571 20 H 5.301156 5.874619 5.804983 4.913551 2.269639 21 H 4.616334 4.545780 6.319495 4.236253 3.379953 22 O 5.528560 4.034053 5.465698 2.748410 3.400208 23 O 6.439912 6.205795 4.455940 4.184062 1.219547 16 17 18 19 20 16 C 0.000000 17 C 1.350197 0.000000 18 C 2.303150 1.494394 0.000000 19 O 2.357544 2.357545 1.412571 0.000000 20 H 1.092496 2.217413 3.379952 3.387758 0.000000 21 H 2.217413 1.092496 2.269639 3.387759 2.757652 22 O 3.510261 2.518376 1.219547 2.230274 4.573131 23 O 2.518376 3.510262 3.400208 2.230274 2.949661 21 22 23 21 H 0.000000 22 O 2.949663 0.000000 23 O 4.573131 4.428775 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0967460 0.5955096 0.5139923 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.7666994879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000144 0.000000 -0.000106 Rot= 1.000000 0.000000 -0.000148 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7474725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11916147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1617. Iteration 1 A*A^-1 deviation from orthogonality is 8.30D-15 for 1253 27. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 9.57D-12 for 1974 1947. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.105816073010 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10199172. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.50D-05 Max=6.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.03D-06 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.40D-07 Max=1.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.57D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.00D-09 Max=3.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000008283 0.000011187 -0.000063584 2 6 0.000008221 -0.000010992 -0.000063427 3 6 -0.000149585 0.000022189 0.000063866 4 6 -0.000276580 -0.000014307 0.000195628 5 6 -0.000277082 0.000014259 0.000195982 6 6 -0.000150046 -0.000022213 0.000064732 7 1 0.000019370 -0.000003478 -0.000016427 8 1 -0.000017027 0.000003481 -0.000017132 9 1 -0.000011909 0.000001713 0.000005799 10 1 -0.000025057 0.000004645 0.000035020 11 1 -0.000025061 -0.000004725 0.000035198 12 1 -0.000011999 -0.000001717 0.000005940 13 1 0.000019207 0.000003434 -0.000016209 14 1 -0.000017268 -0.000003546 -0.000017194 15 6 0.000092491 -0.000000655 -0.000056254 16 6 0.000395002 -0.000009457 -0.000103296 17 6 0.000394959 0.000009411 -0.000103329 18 6 0.000092513 0.000000660 -0.000056364 19 8 -0.000104924 0.000000037 -0.000046140 20 1 0.000052757 0.000010519 0.000003587 21 1 0.000052767 -0.000010528 0.000003586 22 8 -0.000034461 -0.000027326 -0.000025111 23 8 -0.000034571 0.000027410 -0.000024870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395002 RMS 0.000099321 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 = 0.000000028 at pt 34 Maximum DWI gradient std dev = 0.036513829 at pt 285 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 17.26673 # 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 -1.299297 0.760722 1.587413 2 6 0 -1.299400 -0.761021 1.587576 3 6 0 -2.123022 -1.409289 0.539974 4 6 0 -2.825979 -0.724354 -0.375831 5 6 0 -2.826445 0.723853 -0.375544 6 6 0 -2.123706 1.408879 0.540360 7 1 0 -1.647431 1.130909 2.591101 8 1 0 -0.238209 -1.124165 1.466910 9 1 0 -2.120488 -2.510937 0.555318 10 1 0 -3.424186 -1.231594 -1.147866 11 1 0 -3.425167 1.231012 -1.147233 12 1 0 -2.121845 2.510521 0.556116 13 1 0 -1.648485 -1.130974 2.591025 14 1 0 -0.238167 1.123728 1.465727 15 6 0 1.706233 -1.137180 -0.433068 16 6 0 1.267610 -0.675088 -1.784831 17 6 0 1.267473 0.675107 -1.784948 18 6 0 1.706000 1.137523 -0.433266 19 8 0 1.958017 0.000267 0.365804 20 1 0 1.011541 -1.378909 -2.580193 21 1 0 1.011258 1.378738 -2.580433 22 8 0 1.882553 2.214614 0.110801 23 8 0 1.883005 -2.214140 0.111185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521743 0.000000 3 C 2.546488 1.481917 0.000000 4 C 2.896642 2.487320 1.342380 0.000000 5 C 2.487316 2.896647 2.425547 1.448208 0.000000 6 C 1.481916 2.546489 2.818169 2.425547 1.342380 7 H 1.125000 2.169698 3.299382 3.692379 3.218191 8 H 2.166386 1.128078 2.119677 3.201890 3.675429 9 H 3.527510 2.191335 1.101757 2.134627 3.439295 10 H 3.995775 3.495540 2.138552 1.100536 2.185760 11 H 3.495537 3.995781 3.393146 2.185760 1.100537 12 H 2.191336 3.527509 3.919844 3.439295 2.134628 13 H 2.169720 1.125005 2.123548 3.217774 3.691681 14 H 1.128086 2.166411 3.290269 3.674712 3.201462 15 C 4.088714 3.641198 3.960309 4.551334 4.900196 16 C 4.474661 4.239110 4.176141 4.329570 4.550211 17 C 4.238922 4.474954 4.609276 4.549775 4.330007 18 C 3.641007 4.089095 4.700517 4.899869 4.551650 19 O 3.560999 3.561327 4.321118 4.895070 4.895330 20 H 5.223690 4.805469 4.422878 4.473725 4.900227 21 H 4.805367 5.223984 5.228169 4.899761 4.474190 22 O 3.797151 4.600010 5.418625 5.571770 4.963221 23 O 4.599577 3.797234 4.108515 4.962981 5.572041 6 7 8 9 10 6 C 0.000000 7 H 2.123592 0.000000 8 H 3.290882 2.887053 0.000000 9 H 3.919846 4.198957 2.509405 0.000000 10 H 3.393148 4.766356 4.122990 2.497435 0.000000 11 H 2.138553 4.140713 4.747347 4.313125 2.462606 12 H 1.101757 2.503909 4.193874 5.021458 4.313128 13 H 3.298775 2.261883 1.803486 2.504235 4.140356 14 H 2.119639 1.803481 2.247893 4.193180 4.746485 15 C 4.700895 5.053403 2.718628 4.184245 5.180834 16 C 4.609822 5.559485 3.611506 4.508419 4.767428 17 C 4.176790 5.277710 4.009867 5.206342 5.104218 18 C 3.960837 4.515788 3.536361 5.378714 5.695803 19 O 4.321472 4.385152 2.701886 4.793355 5.725101 20 H 5.228708 6.333372 4.243325 4.574114 4.663575 21 H 4.423603 5.820207 4.920028 5.896637 5.342213 22 O 4.108995 4.448268 4.181400 6.209087 6.451516 23 O 5.418874 5.459242 2.743280 4.038972 5.542281 11 12 13 14 15 11 H 0.000000 12 H 2.497436 0.000000 13 H 4.765517 4.198263 0.000000 14 H 4.122624 2.509747 2.887728 0.000000 15 C 5.696457 5.379441 4.516560 3.535225 0.000000 16 C 5.105086 5.207355 5.278216 4.008644 1.494383 17 C 4.768288 4.509635 5.560025 3.610415 2.303144 18 C 5.181444 4.185260 5.054205 2.717747 2.274703 19 O 5.725616 4.794045 4.386134 2.700966 1.412578 20 H 5.343168 5.897645 5.820542 4.918783 2.269620 21 H 4.664520 4.575501 6.333788 4.242346 3.379941 22 O 5.542744 4.039934 5.460100 2.742865 3.400206 23 O 6.452083 6.209607 4.449076 4.180373 1.219551 16 17 18 19 20 16 C 0.000000 17 C 1.350195 0.000000 18 C 2.303143 1.494382 0.000000 19 O 2.357539 2.357540 1.412578 0.000000 20 H 1.092492 2.217408 3.379941 3.387748 0.000000 21 H 2.217408 1.092492 2.269620 3.387749 2.757647 22 O 3.510263 2.518387 1.219551 2.230259 4.573130 23 O 2.518386 3.510264 3.400207 2.230259 2.949674 21 22 23 21 H 0.000000 22 O 2.949675 0.000000 23 O 4.573130 4.428754 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0975013 0.5925684 0.5116373 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.5173103773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000142 0.000000 -0.000107 Rot= 1.000000 0.000000 -0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7449831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11844507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1679. Iteration 1 A*A^-1 deviation from orthogonality is 7.12D-15 for 1679 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1589. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-08 for 1985 1962. Iteration 2 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1282. Iteration 2 A*A^-1 deviation from orthogonality is 4.94D-15 for 1563 637. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 792. Iteration 2 A^-1*A deviation from orthogonality is 6.21D-16 for 1233 74. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.105880950552 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10148489. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.50D-05 Max=6.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.97D-06 Max=1.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.39D-07 Max=1.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.54D-08 Max=2.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.99D-09 Max=3.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000009172 0.000011392 -0.000064834 2 6 0.000009159 -0.000011247 -0.000064737 3 6 -0.000142797 0.000023288 0.000059447 4 6 -0.000266713 -0.000015846 0.000192470 5 6 -0.000267218 0.000015808 0.000192826 6 6 -0.000143202 -0.000023304 0.000060306 7 1 0.000019219 -0.000003577 -0.000017197 8 1 -0.000017447 0.000003513 -0.000016534 9 1 -0.000011379 0.000001747 0.000005474 10 1 -0.000023450 0.000004820 0.000035023 11 1 -0.000023443 -0.000004892 0.000035189 12 1 -0.000011454 -0.000001749 0.000005611 13 1 0.000019089 0.000003530 -0.000016998 14 1 -0.000017668 -0.000003564 -0.000016580 15 6 0.000088066 -0.000000959 -0.000053530 16 6 0.000376959 -0.000008603 -0.000094510 17 6 0.000376969 0.000008547 -0.000094589 18 6 0.000088070 0.000000958 -0.000053638 19 8 -0.000098623 0.000000042 -0.000048217 20 1 0.000050255 0.000010171 0.000004223 21 1 0.000050258 -0.000010177 0.000004214 22 8 -0.000031886 -0.000026862 -0.000026836 23 8 -0.000031936 0.000026962 -0.000026583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376969 RMS 0.000095360 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 = 0.000000017 at pt 7 Maximum DWI gradient std dev = 0.038272591 at pt 285 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 17.52870 # 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 -1.298459 0.760720 1.584659 2 6 0 -1.298561 -0.761021 1.584824 3 6 0 -2.129640 -1.409289 0.543140 4 6 0 -2.839341 -0.724352 -0.367450 5 6 0 -2.839826 0.723852 -0.367142 6 6 0 -2.130353 1.408877 0.543559 7 1 0 -1.639432 1.130898 2.590811 8 1 0 -0.238223 -1.124137 1.456677 9 1 0 -2.126838 -2.510936 0.558335 10 1 0 -3.443143 -1.231587 -1.135117 11 1 0 -3.444164 1.231007 -1.134440 12 1 0 -2.128252 2.510519 0.559195 13 1 0 -1.640525 -1.130964 2.590732 14 1 0 -0.238193 1.123696 1.455454 15 6 0 1.710675 -1.137184 -0.435146 16 6 0 1.284923 -0.675087 -1.791000 17 6 0 1.284785 0.675104 -1.791121 18 6 0 1.710443 1.137528 -0.435350 19 8 0 1.955087 0.000269 0.366017 20 1 0 1.036370 -1.378908 -2.588740 21 1 0 1.036087 1.378731 -2.588986 22 8 0 1.881606 2.214607 0.110469 23 8 0 1.882058 -2.214131 0.110864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521740 0.000000 3 C 2.546480 1.481907 0.000000 4 C 2.896633 2.487312 1.342381 0.000000 5 C 2.487308 2.896639 2.425545 1.448204 0.000000 6 C 1.481906 2.546482 2.818166 2.425545 1.342381 7 H 1.125006 2.169691 3.299365 3.692296 3.218093 8 H 2.166371 1.128092 2.119745 3.202043 3.675557 9 H 3.527504 2.191329 1.101755 2.134624 3.439289 10 H 3.995765 3.495532 2.138554 1.100535 2.185753 11 H 3.495529 3.995771 3.393142 2.185753 1.100535 12 H 2.191331 3.527503 3.919841 3.439290 2.134624 13 H 2.169714 1.125010 2.123518 3.217660 3.691569 14 H 1.128100 2.166397 3.290274 3.674811 3.201598 15 C 4.091031 3.643801 3.972292 4.569207 4.916822 16 C 4.486700 4.251819 4.200774 4.363310 4.582353 17 C 4.251631 4.486996 4.631605 4.581891 4.363773 18 C 3.643612 4.091417 4.710621 4.916476 4.569544 19 O 3.556534 3.556864 4.324722 4.904038 4.904314 20 H 5.238958 4.822066 4.453450 4.514832 4.937813 21 H 4.821966 5.239257 5.254055 4.937319 4.515326 22 O 3.794712 4.597994 5.423092 5.581508 4.974173 23 O 4.597553 3.794789 4.114408 4.973915 5.581794 6 7 8 9 10 6 C 0.000000 7 H 2.123563 0.000000 8 H 3.290912 2.887011 0.000000 9 H 3.919842 4.198986 2.509401 0.000000 10 H 3.393143 4.766262 4.123160 2.497433 0.000000 11 H 2.138555 4.140602 4.747489 4.313116 2.462594 12 H 1.101755 2.503950 4.193854 5.021455 4.313119 13 H 3.298734 2.261862 1.803491 2.504289 4.140230 14 H 2.119706 1.803485 2.247834 4.193132 4.746591 15 C 4.711028 5.052111 2.716132 4.195319 5.201991 16 C 4.632190 5.568995 3.615111 4.530985 4.805672 17 C 4.201466 5.287733 4.013105 5.225893 5.139953 18 C 3.972858 4.514350 3.534430 5.387339 5.715053 19 O 4.325104 4.375911 2.695262 4.796378 5.736877 20 H 5.254634 6.347188 4.249105 4.603417 4.711769 21 H 4.454222 5.835248 4.924998 5.919394 5.384329 22 O 4.114922 4.441197 4.177699 6.212806 6.463799 23 O 5.423362 5.453462 2.737680 4.044696 5.556584 11 12 13 14 15 11 H 0.000000 12 H 2.497434 0.000000 13 H 4.765389 4.198264 0.000000 14 H 4.122781 2.509757 2.887713 0.000000 15 C 5.715742 5.388118 4.515144 3.533275 0.000000 16 C 5.140868 5.226975 5.288256 4.011854 1.494369 17 C 4.806580 4.532280 5.569556 3.613993 2.303136 18 C 5.202637 4.196403 5.052941 2.715237 2.274712 19 O 5.737421 4.797117 4.376925 2.694335 1.412586 20 H 5.385335 5.920471 5.835595 4.923723 2.269600 21 H 4.712767 4.604892 6.347622 4.248097 3.379929 22 O 5.557076 4.045724 5.454352 2.737265 3.400208 23 O 6.464394 6.213365 4.442025 4.176659 1.219555 16 17 18 19 20 16 C 0.000000 17 C 1.350191 0.000000 18 C 2.303135 1.494368 0.000000 19 O 2.357531 2.357531 1.412586 0.000000 20 H 1.092488 2.217402 3.379928 3.387736 0.000000 21 H 2.217401 1.092488 2.269600 3.387737 2.757639 22 O 3.510264 2.518395 1.219555 2.230247 4.573129 23 O 2.518395 3.510265 3.400209 2.230247 2.949685 21 22 23 21 H 0.000000 22 O 2.949687 0.000000 23 O 4.573129 4.428738 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0983386 0.5896592 0.5092882 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.2727227606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000142 0.000000 -0.000108 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7482827. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11940075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1948. Iteration 1 A*A^-1 deviation from orthogonality is 6.55D-15 for 1893 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 521. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-10 for 1641 1568. Iteration 2 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1043. Iteration 2 A*A^-1 deviation from orthogonality is 4.47D-15 for 1670 471. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 1031. Iteration 2 A^-1*A deviation from orthogonality is 5.78D-16 for 1031 1013. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.105943281303 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10215989. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.49D-05 Max=6.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.92D-06 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.39D-07 Max=1.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.52D-08 Max=2.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.97D-09 Max=3.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000010094 0.000011438 -0.000065897 2 6 0.000010149 -0.000011327 -0.000065873 3 6 -0.000136857 0.000024415 0.000055355 4 6 -0.000256395 -0.000016795 0.000189565 5 6 -0.000256827 0.000016761 0.000189894 6 6 -0.000137198 -0.000024413 0.000056188 7 1 0.000018832 -0.000003611 -0.000017867 8 1 -0.000017651 0.000003435 -0.000016007 9 1 -0.000010834 0.000001748 0.000005112 10 1 -0.000021921 0.000004972 0.000035033 11 1 -0.000021907 -0.000005042 0.000035191 12 1 -0.000010903 -0.000001747 0.000005250 13 1 0.000018738 0.000003560 -0.000017698 14 1 -0.000017853 -0.000003468 -0.000016026 15 6 0.000084274 -0.000000759 -0.000051188 16 6 0.000360886 -0.000008801 -0.000087061 17 6 0.000360808 0.000008729 -0.000087097 18 6 0.000084279 0.000000764 -0.000051299 19 8 -0.000094693 0.000000050 -0.000049792 20 1 0.000048152 0.000009968 0.000004887 21 1 0.000048153 -0.000009976 0.000004881 22 8 -0.000030655 -0.000026393 -0.000027911 23 8 -0.000030670 0.000026493 -0.000027640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360886 RMS 0.000091764 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 = 0.000000024 at pt 7 Maximum DWI gradient std dev = 0.039994508 at pt 285 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 17.79068 # 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 -1.297533 0.760716 1.581769 2 6 0 -1.297632 -0.761020 1.581932 3 6 0 -2.136188 -1.409288 0.546272 4 6 0 -2.852744 -0.724350 -0.358936 5 6 0 -2.853246 0.723850 -0.358608 6 6 0 -2.136927 1.408875 0.546722 7 1 0 -1.631294 1.130879 2.590350 8 1 0 -0.238208 -1.124114 1.446270 9 1 0 -2.133077 -2.510936 0.561280 10 1 0 -3.462202 -1.231581 -1.122121 11 1 0 -3.463255 1.231003 -1.121404 12 1 0 -2.134541 2.510518 0.562202 13 1 0 -1.632412 -1.130953 2.590265 14 1 0 -0.238192 1.123674 1.445025 15 6 0 1.715076 -1.137189 -0.437214 16 6 0 1.302187 -0.675088 -1.797023 17 6 0 1.302047 0.675100 -1.797147 18 6 0 1.714842 1.137535 -0.437423 19 8 0 1.952135 0.000271 0.366160 20 1 0 1.061151 -1.378907 -2.597064 21 1 0 1.060865 1.378723 -2.597316 22 8 0 1.880640 2.214602 0.110080 23 8 0 1.881093 -2.214122 0.110485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521737 0.000000 3 C 2.546471 1.481896 0.000000 4 C 2.896625 2.487304 1.342383 0.000000 5 C 2.487301 2.896631 2.425543 1.448201 0.000000 6 C 1.481896 2.546473 2.818164 2.425544 1.342384 7 H 1.125012 2.169682 3.299336 3.692167 3.217948 8 H 2.166359 1.128105 2.119823 3.202245 3.675728 9 H 3.527497 2.191324 1.101754 2.134621 3.439285 10 H 3.995755 3.495524 2.138557 1.100533 2.185747 11 H 3.495521 3.995761 3.393138 2.185747 1.100533 12 H 2.191325 3.527496 3.919839 3.439285 2.134621 13 H 2.169705 1.125017 2.123480 3.217502 3.691420 14 H 1.128113 2.166386 3.290294 3.674962 3.201789 15 C 4.093183 3.646212 3.984158 4.587106 4.933479 16 C 4.498479 4.264244 4.225222 4.397041 4.614508 17 C 4.264061 4.498772 4.653789 4.614022 4.397526 18 C 3.646029 4.093569 4.720635 4.933114 4.587458 19 O 3.551946 3.552274 4.328242 4.913013 4.913302 20 H 5.253953 4.838352 4.483800 4.555901 4.975418 21 H 4.838256 5.254248 5.279801 4.974897 4.556418 22 O 3.792154 4.595878 5.427500 5.591274 4.985147 23 O 4.595432 3.792222 4.120220 4.984875 5.591574 6 7 8 9 10 6 C 0.000000 7 H 2.123525 0.000000 8 H 3.290950 2.886971 0.000000 9 H 3.919840 4.199014 2.509384 0.000000 10 H 3.393140 4.766117 4.123386 2.497431 0.000000 11 H 2.138558 4.140437 4.747679 4.313109 2.462584 12 H 1.101754 2.504006 4.193829 5.021454 4.313111 13 H 3.298687 2.261832 1.803490 2.504355 4.140056 14 H 2.119783 1.803484 2.247788 4.193087 4.746756 15 C 4.721070 5.050591 2.713485 4.206240 5.223238 16 C 4.654411 5.578160 3.618479 4.553347 4.844025 17 C 4.225954 5.297391 4.016131 5.245291 5.175824 18 C 3.984757 4.512658 3.532386 5.395852 5.734396 19 O 4.328648 4.366493 2.688583 4.799290 5.748694 20 H 5.280419 6.360625 4.254621 4.632464 4.760030 21 H 4.484614 5.849874 4.929743 5.942007 5.426603 22 O 4.120764 4.433946 4.173960 6.216447 6.476145 23 O 5.427789 5.447534 2.732009 4.050293 5.570951 11 12 13 14 15 11 H 0.000000 12 H 2.497433 0.000000 13 H 4.765219 4.198272 0.000000 14 H 4.122997 2.509751 2.887692 0.000000 15 C 5.735117 5.396680 4.513463 3.531229 0.000000 16 C 5.176783 5.246439 5.297922 4.014871 1.494355 17 C 4.844973 4.554715 5.578733 3.617352 2.303128 18 C 5.223912 4.207385 5.051440 2.712590 2.274723 19 O 5.749261 4.800073 4.367526 2.687660 1.412594 20 H 5.427657 5.943151 5.850226 4.928457 2.269580 21 H 4.761072 4.634020 6.361070 4.253601 3.379917 22 O 5.571467 4.051378 5.448449 2.731603 3.400212 23 O 6.476766 6.217040 4.434780 4.172918 1.219558 16 17 18 19 20 16 C 0.000000 17 C 1.350188 0.000000 18 C 2.303127 1.494354 0.000000 19 O 2.357521 2.357521 1.412594 0.000000 20 H 1.092485 2.217395 3.379917 3.387725 0.000000 21 H 2.217395 1.092485 2.269580 3.387725 2.757630 22 O 3.510265 2.518402 1.219559 2.230236 4.573128 23 O 2.518402 3.510265 3.400213 2.230236 2.949697 21 22 23 21 H 0.000000 22 O 2.949698 0.000000 23 O 4.573128 4.428724 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0992517 0.5867880 0.5069517 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.0333572528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000145 0.000000 -0.000109 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7465947. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11892243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 6.33D-15 for 1944 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 776. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-11 for 1976 1944. Error on total polarization charges = -0.00027 SCF Done: E(RAM1) = -0.106003218739 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10182011. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.49D-05 Max=6.19D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.86D-06 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.38D-07 Max=1.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.50D-08 Max=2.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.96D-09 Max=3.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000010667 0.000011347 -0.000066474 2 6 0.000010778 -0.000011269 -0.000066501 3 6 -0.000131854 0.000025400 0.000052032 4 6 -0.000245011 -0.000017595 0.000186036 5 6 -0.000245388 0.000017574 0.000186334 6 6 -0.000132242 -0.000025407 0.000052888 7 1 0.000018457 -0.000003646 -0.000018338 8 1 -0.000017857 0.000003369 -0.000015348 9 1 -0.000010294 0.000001787 0.000004780 10 1 -0.000020334 0.000005113 0.000034934 11 1 -0.000020317 -0.000005171 0.000035071 12 1 -0.000010350 -0.000001784 0.000004909 13 1 0.000018407 0.000003595 -0.000018223 14 1 -0.000018019 -0.000003375 -0.000015331 15 6 0.000080414 -0.000000459 -0.000049086 16 6 0.000346674 -0.000009193 -0.000080451 17 6 0.000346671 0.000009120 -0.000080543 18 6 0.000080403 0.000000460 -0.000049194 19 8 -0.000092366 0.000000041 -0.000051426 20 1 0.000046226 0.000009921 0.000005654 21 1 0.000046227 -0.000009924 0.000005643 22 8 -0.000030460 -0.000026015 -0.000028821 23 8 -0.000030429 0.000026112 -0.000028545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346674 RMS 0.000088393 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 = 0.000000021 at pt 7 Maximum DWI gradient std dev = 0.041881916 at pt 285 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 18.05265 # 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 -1.296562 0.760712 1.578793 2 6 0 -1.296653 -0.761019 1.578948 3 6 0 -2.142676 -1.409286 0.549395 4 6 0 -2.866113 -0.724348 -0.350325 5 6 0 -2.866632 0.723850 -0.349976 6 6 0 -2.143443 1.408873 0.549880 7 1 0 -1.623083 1.130851 2.589758 8 1 0 -0.238200 -1.124093 1.435763 9 1 0 -2.139243 -2.510935 0.564200 10 1 0 -3.481238 -1.231575 -1.108951 11 1 0 -3.482322 1.231000 -1.108194 12 1 0 -2.140761 2.510517 0.565188 13 1 0 -1.624208 -1.130943 2.589663 14 1 0 -0.238208 1.123663 1.434511 15 6 0 1.719428 -1.137194 -0.439282 16 6 0 1.319460 -0.675089 -1.802932 17 6 0 1.319320 0.675097 -1.803059 18 6 0 1.719193 1.137541 -0.439497 19 8 0 1.949114 0.000273 0.366234 20 1 0 1.085972 -1.378905 -2.605208 21 1 0 1.085686 1.378713 -2.605468 22 8 0 1.879620 2.214597 0.109634 23 8 0 1.880073 -2.214114 0.110051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521731 0.000000 3 C 2.546460 1.481886 0.000000 4 C 2.896617 2.487297 1.342386 0.000000 5 C 2.487293 2.896622 2.425542 1.448198 0.000000 6 C 1.481885 2.546462 2.818160 2.425542 1.342386 7 H 1.125019 2.169669 3.299296 3.692015 3.217779 8 H 2.166351 1.128117 2.119908 3.202473 3.675923 9 H 3.527490 2.191319 1.101754 2.134617 3.439280 10 H 3.995745 3.495516 2.138560 1.100532 2.185742 11 H 3.495514 3.995751 3.393136 2.185742 1.100532 12 H 2.191320 3.527489 3.919836 3.439281 2.134618 13 H 2.169693 1.125024 2.123435 3.217325 3.691253 14 H 1.128124 2.166379 3.290328 3.675142 3.202009 15 C 4.095225 3.648493 3.995918 4.604947 4.950091 16 C 4.510117 4.276511 4.249573 4.430746 4.646663 17 C 4.276340 4.510401 4.675907 4.646152 4.431255 18 C 3.648324 4.095605 4.730567 4.949708 4.605317 19 O 3.547250 3.547569 4.331645 4.921885 4.922188 20 H 5.268804 4.854467 4.514046 4.596947 5.013056 21 H 4.854386 5.269092 5.305508 5.012509 4.597489 22 O 3.789504 4.593679 5.431830 5.600977 4.996046 23 O 4.593235 3.789556 4.125928 4.995762 5.601292 6 7 8 9 10 6 C 0.000000 7 H 2.123482 0.000000 8 H 3.290996 2.886932 0.000000 9 H 3.919837 4.199037 2.509366 0.000000 10 H 3.393137 4.765946 4.123641 2.497428 0.000000 11 H 2.138561 4.140247 4.747895 4.313102 2.462576 12 H 1.101753 2.504068 4.193808 5.021452 4.313104 13 H 3.298634 2.261793 1.803483 2.504424 4.139859 14 H 2.119868 1.803476 2.247756 4.193051 4.746955 15 C 4.731033 5.048909 2.710769 4.217046 5.244452 16 C 4.676571 5.587101 3.621747 4.575617 4.882415 17 C 4.250350 5.306815 4.019069 5.264634 5.211769 18 C 3.996554 4.510791 3.530293 5.404286 5.753725 19 O 4.332079 4.356932 2.681871 4.802085 5.760411 20 H 5.306168 6.373815 4.260024 4.661400 4.808316 21 H 4.514909 5.864233 4.934395 5.964589 5.468999 22 O 4.126505 4.426561 4.170207 6.220011 6.488439 23 O 5.432143 5.441492 2.726305 4.055768 5.585249 11 12 13 14 15 11 H 0.000000 12 H 2.497430 0.000000 13 H 4.765030 4.198280 0.000000 14 H 4.123245 2.509740 2.887667 0.000000 15 C 5.754476 5.405165 4.511591 3.529151 0.000000 16 C 5.212768 5.265852 5.307342 4.017819 1.494341 17 C 4.883404 4.577064 5.587678 3.620630 2.303122 18 C 5.245155 4.218258 5.049768 2.709892 2.274734 19 O 5.761001 4.802914 4.357972 2.680970 1.412601 20 H 5.470098 5.965804 5.864576 4.933115 2.269565 21 H 4.809402 4.663046 6.374267 4.259011 3.379908 22 O 5.585785 4.056915 5.442425 2.725918 3.400216 23 O 6.489085 6.220643 4.427384 4.169181 1.219562 16 17 18 19 20 16 C 0.000000 17 C 1.350185 0.000000 18 C 2.303121 1.494341 0.000000 19 O 2.357511 2.357511 1.412602 0.000000 20 H 1.092484 2.217390 3.379907 3.387715 0.000000 21 H 2.217389 1.092484 2.269565 3.387716 2.757618 22 O 3.510266 2.518410 1.219562 2.230225 4.573128 23 O 2.518410 3.510267 3.400217 2.230226 2.949712 21 22 23 21 H 0.000000 22 O 2.949714 0.000000 23 O 4.573128 4.428711 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1002288 0.5839548 0.5046310 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.7987630945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000149 0.000000 -0.000108 Rot= 1.000000 0.000000 -0.000179 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7474253. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11916147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1669. Iteration 1 A*A^-1 deviation from orthogonality is 7.09D-15 for 1669 471. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 834. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-12 for 1975 1945. Error on total polarization charges = -0.00027 SCF Done: E(RAM1) = -0.106060948356 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10198922. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=6.22D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.80D-06 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=1.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.38D-07 Max=1.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.48D-08 Max=2.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.94D-09 Max=3.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000010330 0.000011380 -0.000065856 2 6 0.000010597 -0.000011333 -0.000065994 3 6 -0.000127370 0.000025975 0.000049832 4 6 -0.000233651 -0.000017927 0.000181591 5 6 -0.000234052 0.000017890 0.000181879 6 6 -0.000127701 -0.000025948 0.000050680 7 1 0.000017940 -0.000003661 -0.000018603 8 1 -0.000018066 0.000003283 -0.000014534 9 1 -0.000009827 0.000001810 0.000004559 10 1 -0.000018821 0.000005182 0.000034529 11 1 -0.000018804 -0.000005238 0.000034656 12 1 -0.000009885 -0.000001804 0.000004694 13 1 0.000017930 0.000003611 -0.000018537 14 1 -0.000018186 -0.000003269 -0.000014511 15 6 0.000077031 -0.000000061 -0.000047651 16 6 0.000334933 -0.000009691 -0.000074420 17 6 0.000334889 0.000009610 -0.000074468 18 6 0.000077024 0.000000075 -0.000047758 19 8 -0.000091494 0.000000046 -0.000053687 20 1 0.000044800 0.000009980 0.000006525 21 1 0.000044800 -0.000009992 0.000006519 22 8 -0.000031227 -0.000025872 -0.000029864 23 8 -0.000031190 0.000025953 -0.000029581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334933 RMS 0.000085352 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 = 0.000000022 at pt 7 Maximum DWI gradient std dev = 0.043790771 at pt 285 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26198 NET REACTION COORDINATE UP TO THIS POINT = 18.31463 # 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 -1.295606 0.760707 1.575785 2 6 0 -1.295684 -0.761018 1.575930 3 6 0 -2.149116 -1.409283 0.552526 4 6 0 -2.879388 -0.724346 -0.341660 5 6 0 -2.879922 0.723849 -0.341290 6 6 0 -2.149913 1.408870 0.553046 7 1 0 -1.614899 1.130815 2.589076 8 1 0 -0.238256 -1.124078 1.425260 9 1 0 -2.145367 -2.510933 0.567125 10 1 0 -3.500140 -1.231570 -1.095688 11 1 0 -3.501252 1.231000 -1.094891 12 1 0 -2.146937 2.510514 0.568180 13 1 0 -1.616020 -1.130931 2.588969 14 1 0 -0.238291 1.123664 1.424014 15 6 0 1.723734 -1.137198 -0.441360 16 6 0 1.336807 -0.675090 -1.808752 17 6 0 1.336666 0.675094 -1.808883 18 6 0 1.723498 1.137546 -0.441580 19 8 0 1.945993 0.000275 0.366239 20 1 0 1.110938 -1.378903 -2.613209 21 1 0 1.110649 1.378703 -2.613476 22 8 0 1.878515 2.214593 0.109130 23 8 0 1.878971 -2.214107 0.109558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521725 0.000000 3 C 2.546448 1.481874 0.000000 4 C 2.896609 2.487291 1.342388 0.000000 5 C 2.487287 2.896615 2.425539 1.448195 0.000000 6 C 1.481874 2.546450 2.818153 2.425539 1.342388 7 H 1.125027 2.169653 3.299246 3.691852 3.217600 8 H 2.166348 1.128126 2.119999 3.202713 3.676131 9 H 3.527481 2.191313 1.101753 2.134613 3.439275 10 H 3.995736 3.495509 2.138563 1.100530 2.185738 11 H 3.495506 3.995742 3.393132 2.185737 1.100530 12 H 2.191315 3.527480 3.919830 3.439275 2.134614 13 H 2.169678 1.125032 2.123387 3.217141 3.691081 14 H 1.128134 2.166375 3.290375 3.675342 3.202244 15 C 4.097234 3.650733 4.007594 4.622674 4.966605 16 C 4.521748 4.288761 4.273914 4.464425 4.678812 17 C 4.288608 4.522018 4.698038 4.678278 4.464955 18 C 3.650583 4.097603 4.740435 4.966204 4.623059 19 O 3.542488 3.542794 4.334914 4.930568 4.930884 20 H 5.283659 4.870575 4.544310 4.638004 5.050757 21 H 4.870512 5.283935 5.331276 5.050183 4.638568 22 O 3.786807 4.591438 5.436073 5.610545 5.006788 23 O 4.590999 3.786839 4.131519 5.006492 5.610875 6 7 8 9 10 6 C 0.000000 7 H 2.123434 0.000000 8 H 3.291051 2.886894 0.000000 9 H 3.919831 4.199049 2.509350 0.000000 10 H 3.393134 4.765761 4.123908 2.497424 0.000000 11 H 2.138564 4.140046 4.748126 4.313095 2.462570 12 H 1.101753 2.504128 4.193795 5.021448 4.313097 13 H 3.298577 2.261746 1.803468 2.504489 4.139653 14 H 2.119958 1.803460 2.247742 4.193029 4.747175 15 C 4.740933 5.047167 2.708107 4.227781 5.265539 16 C 4.698744 5.595959 3.625087 4.597896 4.920791 17 C 4.274736 5.316151 4.022074 5.284008 5.247733 18 C 4.008267 4.508859 3.528245 5.412670 5.772950 19 O 4.335376 4.347307 2.675190 4.804763 5.771918 20 H 5.331979 6.386912 4.265500 4.690367 4.856605 21 H 4.545221 5.878487 4.939114 5.987247 5.511495 22 O 4.132128 4.419123 4.166490 6.223503 6.500581 23 O 5.436409 5.435406 2.720640 4.061129 5.599360 11 12 13 14 15 11 H 0.000000 12 H 2.497425 0.000000 13 H 4.764834 4.198284 0.000000 14 H 4.123508 2.509728 2.887638 0.000000 15 C 5.773729 5.413601 4.509643 3.527132 0.000000 16 C 5.248771 5.285297 5.316665 4.020849 1.494329 17 C 4.921816 4.599423 5.596533 3.623993 2.303116 18 C 5.266266 4.229057 5.048029 2.707259 2.274745 19 O 5.772527 4.805638 4.348344 2.674320 1.412607 20 H 5.512638 5.988535 5.878813 4.937857 2.269553 21 H 4.857731 4.692099 6.387364 4.264506 3.379900 22 O 5.599913 4.062335 5.436351 2.720279 3.400220 23 O 6.501251 6.224172 4.419922 4.165490 1.219566 16 17 18 19 20 16 C 0.000000 17 C 1.350184 0.000000 18 C 2.303115 1.494328 0.000000 19 O 2.357501 2.357502 1.412608 0.000000 20 H 1.092483 2.217385 3.379899 3.387707 0.000000 21 H 2.217385 1.092483 2.269553 3.387708 2.757606 22 O 3.510269 2.518418 1.219566 2.230215 4.573129 23 O 2.518418 3.510269 3.400221 2.230216 2.949729 21 22 23 21 H 0.000000 22 O 2.949731 0.000000 23 O 4.573130 4.428699 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1012577 0.5811556 0.5023261 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.5680375593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000153 0.000000 -0.000104 Rot= 1.000000 -0.000001 -0.000178 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7490625. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11964027. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 1948 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 302. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-11 for 1449 1425. Error on total polarization charges = -0.00028 SCF Done: E(RAM1) = -0.106116627699 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10232657. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.73D-06 Max=1.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=1.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.37D-07 Max=1.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.45D-08 Max=2.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.93D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000008881 0.000011335 -0.000064096 2 6 0.000009165 -0.000011316 -0.000064266 3 6 -0.000122544 0.000025783 0.000047965 4 6 -0.000222515 -0.000017890 0.000176308 5 6 -0.000222891 0.000017846 0.000176577 6 6 -0.000122907 -0.000025741 0.000048829 7 1 0.000017232 -0.000003633 -0.000018580 8 1 -0.000017989 0.000003308 -0.000013950 9 1 -0.000009410 0.000001817 0.000004396 10 1 -0.000017422 0.000005176 0.000033815 11 1 -0.000017406 -0.000005227 0.000033929 12 1 -0.000009463 -0.000001812 0.000004528 13 1 0.000017252 0.000003589 -0.000018552 14 1 -0.000018072 -0.000003279 -0.000013921 15 6 0.000074016 0.000000291 -0.000046750 16 6 0.000324871 -0.000010101 -0.000068467 17 6 0.000324856 0.000010017 -0.000068532 18 6 0.000073998 -0.000000283 -0.000046858 19 8 -0.000091693 0.000000045 -0.000055714 20 1 0.000043620 0.000010126 0.000007526 21 1 0.000043616 -0.000010133 0.000007517 22 8 -0.000032625 -0.000026033 -0.000030991 23 8 -0.000032570 0.000026116 -0.000030714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324871 RMS 0.000082485 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.045470963 at pt 285 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26198 NET REACTION COORDINATE UP TO THIS POINT = 18.57660 # OF POINTS ALONG THE PATH = 71 # 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 -1.294707 0.760702 1.572775 2 6 0 -1.294771 -0.761016 1.572907 3 6 0 -2.155518 -1.409280 0.555663 4 6 0 -2.892526 -0.724343 -0.332982 5 6 0 -2.893077 0.723849 -0.332591 6 6 0 -2.156344 1.408866 0.556222 7 1 0 -1.606811 1.130776 2.588325 8 1 0 -0.238413 -1.124065 1.414819 9 1 0 -2.151465 -2.510931 0.570060 10 1 0 -3.518831 -1.231565 -1.082402 11 1 0 -3.519972 1.230999 -1.081565 12 1 0 -2.153089 2.510512 0.571187 13 1 0 -1.607922 -1.130920 2.588202 14 1 0 -0.238479 1.123669 1.413584 15 6 0 1.727999 -1.137202 -0.443443 16 6 0 1.354279 -0.675093 -1.814492 17 6 0 1.354137 0.675091 -1.814626 18 6 0 1.727761 1.137550 -0.443670 19 8 0 1.942740 0.000277 0.366187 20 1 0 1.136123 -1.378901 -2.621078 21 1 0 1.135832 1.378693 -2.621352 22 8 0 1.877309 2.214589 0.108574 23 8 0 1.877768 -2.214100 0.109014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521718 0.000000 3 C 2.546435 1.481863 0.000000 4 C 2.896601 2.487284 1.342390 0.000000 5 C 2.487280 2.896606 2.425537 1.448193 0.000000 6 C 1.481862 2.546438 2.818146 2.425537 1.342390 7 H 1.125035 2.169635 3.299193 3.691689 3.217424 8 H 2.166345 1.128135 2.120091 3.202952 3.676339 9 H 3.527471 2.191308 1.101753 2.134609 3.439269 10 H 3.995726 3.495501 2.138566 1.100528 2.185734 11 H 3.495498 3.995732 3.393129 2.185734 1.100528 12 H 2.191309 3.527471 3.919823 3.439270 2.134610 13 H 2.169660 1.125040 2.123337 3.216960 3.690911 14 H 1.128142 2.166373 3.290425 3.675542 3.202479 15 C 4.099259 3.652988 4.019196 4.640248 4.982985 16 C 4.533455 4.301084 4.298294 4.498072 4.710955 17 C 4.300952 4.533707 4.720227 4.710396 4.498625 18 C 3.652859 4.099614 4.750249 4.982565 4.640650 19 O 3.537678 3.537968 4.338026 4.938999 4.939329 20 H 5.298607 4.886771 4.574658 4.679085 5.088534 21 H 4.886730 5.298867 5.357163 5.087933 4.679674 22 O 3.784093 4.589182 5.440221 5.619931 5.017321 23 O 4.588751 3.784103 4.136982 5.017015 5.620277 6 7 8 9 10 6 C 0.000000 7 H 2.123384 0.000000 8 H 3.291107 2.886855 0.000000 9 H 3.919825 4.199056 2.509339 0.000000 10 H 3.393131 4.765576 4.124174 2.497419 0.000000 11 H 2.138566 4.139846 4.748357 4.313088 2.462565 12 H 1.101753 2.504184 4.193787 5.021444 4.313090 13 H 3.298518 2.261696 1.803449 2.504549 4.139449 14 H 2.120051 1.803441 2.247734 4.193014 4.747398 15 C 4.750780 5.045423 2.705566 4.238462 5.286436 16 C 4.720979 5.604820 3.628594 4.620241 4.959115 17 C 4.299165 5.325489 4.025232 5.303462 5.283683 18 C 4.019910 4.506929 3.526290 5.421020 5.792014 19 O 4.338517 4.337653 2.668558 4.807312 5.783132 20 H 5.357912 6.400003 4.271153 4.719436 4.904878 21 H 4.575621 5.892731 4.943988 6.010042 5.554071 22 O 4.137625 4.411679 4.162831 6.226920 6.512506 23 O 5.440582 5.429315 2.715055 4.066373 5.613210 11 12 13 14 15 11 H 0.000000 12 H 2.497421 0.000000 13 H 4.764640 4.198283 0.000000 14 H 4.123771 2.509721 2.887607 0.000000 15 C 5.792821 5.422005 4.507691 3.525212 0.000000 16 C 5.284761 5.304825 5.325986 4.024040 1.494318 17 C 4.960176 4.621851 5.605387 3.627532 2.303111 18 C 5.287188 4.239807 5.046284 2.704752 2.274752 19 O 5.783761 4.808235 4.338681 2.667727 1.412612 20 H 5.555259 6.011406 5.893035 4.942760 2.269544 21 H 4.906044 4.721262 6.400452 4.270184 3.379893 22 O 5.613780 4.067640 5.430269 2.714722 3.400223 23 O 6.513201 6.227630 4.412446 4.161863 1.219569 16 17 18 19 20 16 C 0.000000 17 C 1.350184 0.000000 18 C 2.303110 1.494317 0.000000 19 O 2.357493 2.357493 1.412613 0.000000 20 H 1.092483 2.217381 3.379892 3.387701 0.000000 21 H 2.217381 1.092483 2.269544 3.387701 2.757595 22 O 3.510271 2.518424 1.219570 2.230207 4.573131 23 O 2.518424 3.510272 3.400223 2.230207 2.949745 21 22 23 21 H 0.000000 22 O 2.949746 0.000000 23 O 4.573131 4.428689 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1023314 0.5783886 0.5000373 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.3406948279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000159 0.000000 -0.000099 Rot= 1.000000 -0.000001 -0.000171 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7528113. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12072108. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 6.11D-15 for 1900 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1345. Iteration 1 A^-1*A deviation from orthogonality is 4.72D-11 for 1491 1408. Error on total polarization charges = -0.00028 SCF Done: E(RAM1) = -0.106170395875 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10309085. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=6.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.66D-06 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=1.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.37D-07 Max=1.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.43D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.92D-09 Max=3.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000006977 0.000011265 -0.000061776 2 6 0.000007268 -0.000011236 -0.000061965 3 6 -0.000119230 0.000025133 0.000046975 4 6 -0.000211657 -0.000017721 0.000170251 5 6 -0.000212057 0.000017671 0.000170526 6 6 -0.000119698 -0.000025076 0.000047885 7 1 0.000016323 -0.000003594 -0.000018409 8 1 -0.000017918 0.000003259 -0.000013192 9 1 -0.000009027 0.000001814 0.000004248 10 1 -0.000016115 0.000005115 0.000032851 11 1 -0.000016101 -0.000005168 0.000032964 12 1 -0.000009083 -0.000001806 0.000004385 13 1 0.000016354 0.000003552 -0.000018398 14 1 -0.000017991 -0.000003223 -0.000013156 15 6 0.000071890 0.000000473 -0.000046562 16 6 0.000316752 -0.000010084 -0.000062601 17 6 0.000316767 0.000009985 -0.000062681 18 6 0.000071910 -0.000000464 -0.000046675 19 8 -0.000092301 0.000000042 -0.000058199 20 1 0.000042660 0.000010317 0.000008645 21 1 0.000042659 -0.000010324 0.000008638 22 8 -0.000034221 -0.000026389 -0.000032015 23 8 -0.000034161 0.000026459 -0.000031736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316767 RMS 0.000079950 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 = 0.000000015 at pt 7 Maximum DWI gradient std dev = 0.047146503 at pt 190 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 18.83858 # 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 -1.293956 0.760697 1.569816 2 6 0 -1.294003 -0.761013 1.569934 3 6 0 -2.161928 -1.409277 0.558823 4 6 0 -2.905488 -0.724342 -0.324351 5 6 0 -2.906059 0.723849 -0.323934 6 6 0 -2.162793 1.408863 0.559426 7 1 0 -1.598943 1.130734 2.587547 8 1 0 -0.238754 -1.124052 1.404532 9 1 0 -2.157606 -2.510930 0.573041 10 1 0 -3.537216 -1.231561 -1.069204 11 1 0 -3.538392 1.230999 -1.068321 12 1 0 -2.159299 2.510510 0.574249 13 1 0 -1.600045 -1.130907 2.587406 14 1 0 -0.238855 1.123680 1.403305 15 6 0 1.732258 -1.137204 -0.445540 16 6 0 1.371924 -0.675096 -1.820156 17 6 0 1.371783 0.675089 -1.820294 18 6 0 1.732021 1.137553 -0.445773 19 8 0 1.939379 0.000279 0.366073 20 1 0 1.161578 -1.378902 -2.628816 21 1 0 1.161289 1.378684 -2.629099 22 8 0 1.876013 2.214585 0.107966 23 8 0 1.876473 -2.214093 0.108419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521711 0.000000 3 C 2.546424 1.481852 0.000000 4 C 2.896592 2.487276 1.342391 0.000000 5 C 2.487272 2.896598 2.425535 1.448191 0.000000 6 C 1.481852 2.546426 2.818140 2.425535 1.342391 7 H 1.125043 2.169616 3.299141 3.691547 3.217271 8 H 2.166345 1.128142 2.120183 3.203166 3.676527 9 H 3.527463 2.191304 1.101753 2.134605 3.439265 10 H 3.995715 3.495492 2.138567 1.100526 2.185730 11 H 3.495489 3.995721 3.393126 2.185730 1.100526 12 H 2.191305 3.527463 3.919819 3.439265 2.134606 13 H 2.169642 1.125048 2.123288 3.216801 3.690758 14 H 1.128150 2.166373 3.290477 3.675720 3.202686 15 C 4.101422 3.655395 4.030813 4.657664 4.999229 16 C 4.545364 4.313613 4.322809 4.531679 4.743086 17 C 4.313507 4.545597 4.742562 4.742499 4.532262 18 C 3.655291 4.101761 4.760083 4.998788 4.658087 19 O 3.532943 3.533215 4.341051 4.947171 4.947518 20 H 5.313760 4.903180 4.605178 4.720174 5.126375 21 H 4.903165 5.314004 5.383247 5.125744 4.720795 22 O 3.781468 4.586997 5.444320 5.629116 5.027628 23 O 4.586576 3.781453 4.142376 5.027306 5.629480 6 7 8 9 10 6 C 0.000000 7 H 2.123336 0.000000 8 H 3.291168 2.886815 0.000000 9 H 3.919820 4.199054 2.509342 0.000000 10 H 3.393128 4.765414 4.124412 2.497414 0.000000 11 H 2.138567 4.139672 4.748566 4.313081 2.462561 12 H 1.101753 2.504226 4.193794 5.021441 4.313084 13 H 3.298457 2.261641 1.803427 2.504596 4.139270 14 H 2.120142 1.803419 2.247733 4.193010 4.747594 15 C 4.760655 5.043814 2.703299 4.249197 5.307091 16 C 4.743366 5.613816 3.632417 4.642765 4.997323 17 C 4.323739 5.334969 4.028677 5.323096 5.319560 18 C 4.031576 4.505152 3.524548 5.429420 5.810871 19 O 4.341579 4.328117 2.662101 4.809812 5.794009 20 H 5.384048 6.413205 4.277123 4.748723 4.953056 21 H 4.606205 5.907094 4.949140 6.033064 5.596660 22 O 4.143062 4.404359 4.159306 6.230319 6.524163 23 O 5.444712 5.423326 2.709665 4.071582 5.626739 11 12 13 14 15 11 H 0.000000 12 H 2.497415 0.000000 13 H 4.764465 4.198272 0.000000 14 H 4.124003 2.509729 2.887576 0.000000 15 C 5.811712 5.430470 4.505890 3.523508 0.000000 16 C 5.320682 5.324547 5.335444 4.027519 1.494307 17 C 4.998431 4.644475 5.614374 3.631388 2.303106 18 C 5.307876 4.250627 5.044675 2.702523 2.274757 19 O 5.794664 4.810796 4.329136 2.661312 1.412615 20 H 5.597897 6.034516 5.907372 4.947943 2.269536 21 H 4.954275 4.750660 6.413652 4.276180 3.379886 22 O 5.627333 4.072927 5.424290 2.709362 3.400224 23 O 6.524886 6.231078 4.405093 4.158374 1.219573 16 17 18 19 20 16 C 0.000000 17 C 1.350185 0.000000 18 C 2.303105 1.494307 0.000000 19 O 2.357485 2.357485 1.412616 0.000000 20 H 1.092483 2.217379 3.379885 3.387695 0.000000 21 H 2.217379 1.092483 2.269536 3.387696 2.757586 22 O 3.510273 2.518429 1.219574 2.230199 4.573133 23 O 2.518429 3.510274 3.400225 2.230199 2.949759 21 22 23 21 H 0.000000 22 O 2.949760 0.000000 23 O 4.573133 4.428679 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1034391 0.5756382 0.4977557 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.1145926519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000162 0.000000 -0.000092 Rot= 1.000000 -0.000001 -0.000159 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7515391. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12036027. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 9.99D-15 for 1878 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 517. Iteration 1 A^-1*A deviation from orthogonality is 4.40D-10 for 1938 1394. Iteration 2 A*A^-1 deviation from unit magnitude is 4.88D-15 for 41. Iteration 2 A*A^-1 deviation from orthogonality is 5.54D-15 for 1462 309. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 78. Iteration 2 A^-1*A deviation from orthogonality is 6.34D-16 for 1569 639. Error on total polarization charges = -0.00029 SCF Done: E(RAM1) = -0.106222530651 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10283462. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.25D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=6.27D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.59D-06 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.36D-07 Max=1.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.41D-08 Max=2.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.90D-09 Max=3.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000003538 0.000011086 -0.000058652 2 6 0.000003885 -0.000010999 -0.000058850 3 6 -0.000116620 0.000023945 0.000047115 4 6 -0.000202376 -0.000017098 0.000163697 5 6 -0.000202853 0.000017032 0.000163985 6 6 -0.000117048 -0.000023871 0.000048134 7 1 0.000015329 -0.000003513 -0.000017995 8 1 -0.000017774 0.000003200 -0.000012471 9 1 -0.000008793 0.000001774 0.000004197 10 1 -0.000015132 0.000004959 0.000031584 11 1 -0.000015120 -0.000005025 0.000031714 12 1 -0.000008862 -0.000001766 0.000004352 13 1 0.000015350 0.000003472 -0.000017972 14 1 -0.000017868 -0.000003162 -0.000012442 15 6 0.000069953 0.000000519 -0.000046323 16 6 0.000311682 -0.000010065 -0.000057870 17 6 0.000311715 0.000009963 -0.000057954 18 6 0.000069914 -0.000000520 -0.000046440 19 8 -0.000092271 0.000000037 -0.000060978 20 1 0.000041960 0.000010542 0.000009702 21 1 0.000041960 -0.000010561 0.000009700 22 8 -0.000035298 -0.000026941 -0.000033266 23 8 -0.000035272 0.000026990 -0.000032967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311715 RMS 0.000077922 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 = 0.000000017 at pt 185 Maximum DWI gradient std dev = 0.048288316 at pt 190 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 19.10055 # 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 -1.293442 0.760694 1.566972 2 6 0 -1.293472 -0.761010 1.567074 3 6 0 -2.168383 -1.409275 0.562017 4 6 0 -2.918236 -0.724340 -0.315820 5 6 0 -2.918829 0.723850 -0.315377 6 6 0 -2.169289 1.408863 0.562669 7 1 0 -1.591440 1.130693 2.586792 8 1 0 -0.239360 -1.124039 1.394514 9 1 0 -2.163838 -2.510929 0.576090 10 1 0 -3.555202 -1.231556 -1.056197 11 1 0 -3.556418 1.230998 -1.055264 12 1 0 -2.165605 2.510510 0.577386 13 1 0 -1.592534 -1.130894 2.586631 14 1 0 -0.239496 1.123693 1.393294 15 6 0 1.736533 -1.137205 -0.447655 16 6 0 1.389798 -0.675101 -1.825755 17 6 0 1.389657 0.675086 -1.825898 18 6 0 1.736294 1.137553 -0.447896 19 8 0 1.935919 0.000281 0.365890 20 1 0 1.187378 -1.378905 -2.636438 21 1 0 1.187089 1.378675 -2.636730 22 8 0 1.874634 2.214580 0.107302 23 8 0 1.875096 -2.214086 0.107769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521704 0.000000 3 C 2.546413 1.481842 0.000000 4 C 2.896582 2.487267 1.342392 0.000000 5 C 2.487263 2.896587 2.425534 1.448190 0.000000 6 C 1.481841 2.546416 2.818138 2.425535 1.342392 7 H 1.125049 2.169597 3.299093 3.691436 3.217153 8 H 2.166344 1.128149 2.120269 3.203339 3.676680 9 H 3.527456 2.191301 1.101752 2.134601 3.439262 10 H 3.995702 3.495481 2.138567 1.100523 2.185727 11 H 3.495478 3.995708 3.393123 2.185726 1.100524 12 H 2.191302 3.527456 3.919817 3.439262 2.134602 13 H 2.169623 1.125054 2.123243 3.216675 3.690635 14 H 1.128156 2.166373 3.290525 3.675860 3.202852 15 C 4.103839 3.658085 4.042502 4.674902 5.015318 16 C 4.557618 4.326502 4.347542 4.565248 4.775204 17 C 4.326421 4.557831 4.765118 4.774586 4.565863 18 C 3.658008 4.104161 4.769986 5.014852 4.675348 19 O 3.528399 3.528651 4.344031 4.955060 4.955426 20 H 5.329260 4.919952 4.635965 4.761280 5.164285 21 H 4.919964 5.329485 5.409607 5.163621 4.761936 22 O 3.779039 4.584973 5.448402 5.638075 5.037680 23 O 4.584564 3.778998 4.147745 5.037341 5.638461 6 7 8 9 10 6 C 0.000000 7 H 2.123291 0.000000 8 H 3.291228 2.886774 0.000000 9 H 3.919818 4.199044 2.509361 0.000000 10 H 3.393125 4.765286 4.124603 2.497409 0.000000 11 H 2.138568 4.139538 4.748735 4.313075 2.462555 12 H 1.101752 2.504251 4.193813 5.021439 4.313077 13 H 3.298398 2.261587 1.803405 2.504627 4.139130 14 H 2.120227 1.803397 2.247732 4.193016 4.747749 15 C 4.770603 5.042483 2.701465 4.260054 5.327446 16 C 4.765981 5.623100 3.636734 4.665561 5.035364 17 C 4.348537 5.344750 4.032568 5.342992 5.355311 18 C 4.043319 4.503687 3.523136 5.437922 5.829464 19 O 4.344600 4.318853 2.655937 4.812313 5.804495 20 H 5.410466 6.426667 4.283586 4.778333 5.001095 21 H 4.637061 5.921731 4.954721 6.056397 5.639213 22 O 4.148476 4.397312 4.155992 6.233735 6.535496 23 O 5.448829 5.417562 2.704596 4.076816 5.639887 11 12 13 14 15 11 H 0.000000 12 H 2.497410 0.000000 13 H 4.764323 4.198249 0.000000 14 H 4.124188 2.509754 2.887547 0.000000 15 C 5.830343 5.439046 4.504400 3.522136 0.000000 16 C 5.356485 5.344540 5.345204 4.031444 1.494297 17 C 5.036524 4.667381 5.623650 3.635738 2.303101 18 C 5.328267 4.261577 5.043343 2.700726 2.274758 19 O 5.805179 4.813365 4.319864 2.655191 1.412616 20 H 5.640506 6.057946 5.921982 4.953555 2.269528 21 H 5.002370 4.780393 6.427110 4.282669 3.379880 22 O 5.640508 4.078246 5.418536 2.704322 3.400223 23 O 6.536253 6.234551 4.398014 4.155098 1.219578 16 17 18 19 20 16 C 0.000000 17 C 1.350187 0.000000 18 C 2.303100 1.494297 0.000000 19 O 2.357477 2.357477 1.412617 0.000000 20 H 1.092483 2.217379 3.379879 3.387689 0.000000 21 H 2.217379 1.092483 2.269528 3.387690 2.757580 22 O 3.510276 2.518434 1.219578 2.230190 4.573135 23 O 2.518433 3.510276 3.400223 2.230190 2.949772 21 22 23 21 H 0.000000 22 O 2.949774 0.000000 23 O 4.573135 4.428667 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1045687 0.5728917 0.4954743 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.8877807342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000162 0.000000 -0.000081 Rot= 1.000000 -0.000001 -0.000141 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7544353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12120300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1431. Iteration 1 A*A^-1 deviation from orthogonality is 6.23D-15 for 1431 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 8.79D-12 for 1945 1396. Error on total polarization charges = -0.00029 SCF Done: E(RAM1) = -0.106273353487 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10342914. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.26D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.47D-05 Max=6.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.50D-06 Max=1.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.36D-07 Max=1.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.38D-08 Max=2.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.88D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000000807 0.000010748 -0.000054722 2 6 -0.000000468 -0.000010628 -0.000054927 3 6 -0.000112763 0.000022832 0.000046776 4 6 -0.000195137 -0.000016045 0.000157580 5 6 -0.000195651 0.000016001 0.000157905 6 6 -0.000113116 -0.000022778 0.000047787 7 1 0.000014218 -0.000003387 -0.000017269 8 1 -0.000017449 0.000003112 -0.000011761 9 1 -0.000008678 0.000001697 0.000004222 10 1 -0.000014499 0.000004712 0.000030107 11 1 -0.000014488 -0.000004781 0.000030249 12 1 -0.000008753 -0.000001689 0.000004387 13 1 0.000014231 0.000003343 -0.000017235 14 1 -0.000017556 -0.000003076 -0.000011734 15 6 0.000068665 0.000000235 -0.000046453 16 6 0.000307822 -0.000010311 -0.000053136 17 6 0.000307758 0.000010214 -0.000053160 18 6 0.000068589 -0.000000253 -0.000046560 19 8 -0.000092574 0.000000033 -0.000064115 20 1 0.000041631 0.000010798 0.000010756 21 1 0.000041635 -0.000010815 0.000010750 22 8 -0.000036325 -0.000027664 -0.000034881 23 8 -0.000036284 0.000027703 -0.000034564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307822 RMS 0.000076194 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 = 0.000000021 at pt 48 Maximum DWI gradient std dev = 0.048880928 at pt 285 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 19.36252 # 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 -1.293167 0.760690 1.564248 2 6 0 -1.293181 -0.761008 1.564335 3 6 0 -2.174855 -1.409273 0.565222 4 6 0 -2.930796 -0.724338 -0.307382 5 6 0 -2.931410 0.723852 -0.306911 6 6 0 -2.175798 1.408861 0.565921 7 1 0 -1.584344 1.130651 2.586057 8 1 0 -0.240224 -1.124026 1.384809 9 1 0 -2.170101 -2.510927 0.579155 10 1 0 -3.572832 -1.231551 -1.043365 11 1 0 -3.574085 1.230999 -1.042382 12 1 0 -2.171937 2.510509 0.580538 13 1 0 -1.585433 -1.130880 2.585876 14 1 0 -0.240392 1.123703 1.383597 15 6 0 1.740824 -1.137205 -0.449789 16 6 0 1.407891 -0.675106 -1.831279 17 6 0 1.407747 0.675084 -1.831425 18 6 0 1.740582 1.137553 -0.450036 19 8 0 1.932359 0.000282 0.365638 20 1 0 1.213517 -1.378909 -2.643929 21 1 0 1.213223 1.378668 -2.644228 22 8 0 1.873178 2.214576 0.106580 23 8 0 1.873646 -2.214079 0.107061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521698 0.000000 3 C 2.546402 1.481831 0.000000 4 C 2.896573 2.487258 1.342394 0.000000 5 C 2.487254 2.896578 2.425534 1.448190 0.000000 6 C 1.481830 2.546405 2.818134 2.425534 1.342394 7 H 1.125056 2.169577 3.299044 3.691328 3.217039 8 H 2.166343 1.128154 2.120350 3.203504 3.676826 9 H 3.527449 2.191297 1.101752 2.134597 3.439258 10 H 3.995690 3.495471 2.138569 1.100521 2.185724 11 H 3.495468 3.995696 3.393121 2.185723 1.100521 12 H 2.191299 3.527449 3.919813 3.439259 2.134598 13 H 2.169604 1.125061 2.123196 3.216554 3.690516 14 H 1.128161 2.166372 3.290570 3.675995 3.203010 15 C 4.106513 3.661067 4.054234 4.691991 5.031274 16 C 4.570210 4.339742 4.372446 4.598792 4.807318 17 C 4.339684 4.570400 4.787849 4.806666 4.599435 18 C 3.661011 4.106817 4.779929 5.030782 4.692456 19 O 3.524046 3.524280 4.346940 4.962692 4.963076 20 H 5.345100 4.937087 4.666973 4.802421 5.202276 21 H 4.937120 5.345305 5.436199 5.201575 4.803104 22 O 3.776813 4.583119 5.452450 5.646835 5.047504 23 O 4.582722 3.776752 4.153069 5.047153 5.647244 6 7 8 9 10 6 C 0.000000 7 H 2.123245 0.000000 8 H 3.291283 2.886733 0.000000 9 H 3.919814 4.199030 2.509382 0.000000 10 H 3.393122 4.765164 4.124787 2.497404 0.000000 11 H 2.138569 4.139409 4.748897 4.313069 2.462551 12 H 1.101752 2.504272 4.193830 5.021436 4.313071 13 H 3.298339 2.261532 1.803384 2.504654 4.138995 14 H 2.120308 1.803376 2.247730 4.193022 4.747896 15 C 4.780591 5.041456 2.700088 4.270968 5.347539 16 C 4.788769 5.632680 3.641570 4.688545 5.073267 17 C 4.373499 5.354839 4.036925 5.363073 5.390961 18 C 4.055097 4.502560 3.522072 5.446474 5.847825 19 O 4.347547 4.309895 2.650075 4.814762 5.814622 20 H 5.437118 6.440394 4.290577 4.808181 5.049025 21 H 4.668129 5.936647 4.960758 6.079969 5.681754 22 O 4.153840 4.390576 4.152902 6.237131 6.546540 23 O 5.452912 5.412055 2.699870 4.082018 5.652695 11 12 13 14 15 11 H 0.000000 12 H 2.497406 0.000000 13 H 4.764186 4.198224 0.000000 14 H 4.124366 2.509781 2.887517 0.000000 15 C 5.848745 5.447669 4.503253 3.521112 0.000000 16 C 5.392186 5.364715 5.355275 4.035837 1.494287 17 C 5.074473 4.690468 5.633221 3.640603 2.303096 18 C 5.348392 4.272575 5.042314 2.699382 2.274758 19 O 5.815334 4.815876 4.310898 2.649371 1.412616 20 H 5.683107 6.081616 5.936876 4.959626 2.269520 21 H 5.050350 4.810352 6.440830 4.289683 3.379874 22 O 5.653337 4.083524 5.413037 2.699622 3.400221 23 O 6.547332 6.238001 4.391249 4.152047 1.219582 16 17 18 19 20 16 C 0.000000 17 C 1.350190 0.000000 18 C 2.303095 1.494287 0.000000 19 O 2.357469 2.357469 1.412617 0.000000 20 H 1.092483 2.217380 3.379873 3.387683 0.000000 21 H 2.217380 1.092483 2.269520 3.387683 2.757578 22 O 3.510278 2.518438 1.219583 2.230181 4.573138 23 O 2.518438 3.510278 3.400221 2.230181 2.949784 21 22 23 21 H 0.000000 22 O 2.949785 0.000000 23 O 4.573138 4.428655 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1057225 0.5701501 0.4931935 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.6602908160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000163 0.000000 -0.000071 Rot= 1.000000 -0.000001 -0.000124 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7523185. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1965. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1965 174. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 802. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-12 for 1956 1955. Error on total polarization charges = -0.00028 SCF Done: E(RAM1) = -0.106322911041 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10300180. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.26D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.47D-05 Max=6.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.41D-06 Max=1.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.35D-07 Max=1.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.35D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.86D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000004479 0.000010244 -0.000051030 2 6 -0.000004174 -0.000010158 -0.000051232 3 6 -0.000108865 0.000021780 0.000045561 4 6 -0.000187862 -0.000015206 0.000151955 5 6 -0.000188326 0.000015187 0.000152278 6 6 -0.000109210 -0.000021698 0.000046538 7 1 0.000013087 -0.000003230 -0.000016390 8 1 -0.000016897 0.000002971 -0.000011020 9 1 -0.000008512 0.000001621 0.000004157 10 1 -0.000013863 0.000004472 0.000028743 11 1 -0.000013846 -0.000004535 0.000028879 12 1 -0.000008572 -0.000001614 0.000004312 13 1 0.000013097 0.000003187 -0.000016360 14 1 -0.000016992 -0.000002937 -0.000010987 15 6 0.000067173 -0.000000144 -0.000045872 16 6 0.000302897 -0.000010526 -0.000048572 17 6 0.000302842 0.000010419 -0.000048625 18 6 0.000067090 0.000000105 -0.000045976 19 8 -0.000092567 0.000000024 -0.000067192 20 1 0.000040986 0.000011124 0.000011804 21 1 0.000040984 -0.000011129 0.000011788 22 8 -0.000037061 -0.000028481 -0.000036515 23 8 -0.000036932 0.000028523 -0.000036243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302897 RMS 0.000074363 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 = 0.000000022 at pt 39 Maximum DWI gradient std dev = 0.049422316 at pt 285 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 19.62449 # 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 -1.293085 0.760686 1.561627 2 6 0 -1.293085 -0.761006 1.561699 3 6 0 -2.181316 -1.409269 0.568427 4 6 0 -2.943194 -0.724335 -0.299003 5 6 0 -2.943827 0.723855 -0.298506 6 6 0 -2.182294 1.408859 0.569173 7 1 0 -1.577608 1.130608 2.585331 8 1 0 -0.241299 -1.124014 1.375392 9 1 0 -2.176345 -2.510924 0.582207 10 1 0 -3.590160 -1.231545 -1.030655 11 1 0 -3.591447 1.231002 -1.029622 12 1 0 -2.178245 2.510508 0.583678 13 1 0 -1.578691 -1.130867 2.585129 14 1 0 -0.241499 1.123713 1.374191 15 6 0 1.745119 -1.137205 -0.451941 16 6 0 1.426167 -0.675112 -1.836718 17 6 0 1.426019 0.675082 -1.836868 18 6 0 1.744871 1.137552 -0.452194 19 8 0 1.928693 0.000284 0.365311 20 1 0 1.239942 -1.378914 -2.651274 21 1 0 1.239640 1.378662 -2.651580 22 8 0 1.871648 2.214571 0.105795 23 8 0 1.872123 -2.214073 0.106287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521691 0.000000 3 C 2.546391 1.481820 0.000000 4 C 2.896566 2.487251 1.342397 0.000000 5 C 2.487247 2.896571 2.425534 1.448190 0.000000 6 C 1.481819 2.546393 2.818129 2.425535 1.342397 7 H 1.125062 2.169557 3.298991 3.691209 3.216911 8 H 2.166341 1.128158 2.120432 3.203683 3.676984 9 H 3.527441 2.191293 1.101752 2.134593 3.439255 10 H 3.995680 3.495463 2.138572 1.100518 2.185721 11 H 3.495460 3.995686 3.393120 2.185721 1.100518 12 H 2.191294 3.527441 3.919808 3.439256 2.134594 13 H 2.169584 1.125067 2.123147 3.216420 3.690385 14 H 1.128165 2.166370 3.290615 3.676142 3.203182 15 C 4.109395 3.664281 4.065964 4.708941 5.047108 16 C 4.583077 4.353269 4.397459 4.632311 4.839427 17 C 4.353232 4.583245 4.810700 4.838742 4.632979 18 C 3.664244 4.109680 4.789876 5.046588 4.709422 19 O 3.519835 3.520051 4.349744 4.970078 4.970479 20 H 5.361217 4.954511 4.698128 4.843582 5.240332 21 H 4.954565 5.361399 5.462962 5.239592 4.844288 22 O 3.774754 4.581402 5.456442 5.655416 5.057122 23 O 4.581020 3.774675 4.158324 5.056764 5.655851 6 7 8 9 10 6 C 0.000000 7 H 2.123196 0.000000 8 H 3.291337 2.886693 0.000000 9 H 3.919809 4.199017 2.509395 0.000000 10 H 3.393121 4.765027 4.124984 2.497400 0.000000 11 H 2.138572 4.139265 4.749072 4.313063 2.462547 12 H 1.101752 2.504297 4.193843 5.021432 4.313066 13 H 3.298276 2.261475 1.803366 2.504685 4.138845 14 H 2.120389 1.803357 2.247727 4.193024 4.748058 15 C 4.790584 5.040686 2.699106 4.281874 5.367402 16 C 4.811677 5.642500 3.646862 4.711634 5.111055 17 C 4.398567 5.365177 4.041696 5.383269 5.426532 18 C 4.066869 4.501719 3.521310 5.455025 5.865986 19 O 4.350386 4.301194 2.644461 4.817110 5.824419 20 H 5.463942 6.454326 4.298033 4.838168 5.096863 21 H 4.699340 5.951778 4.967200 6.103705 5.724295 22 O 4.159127 4.384112 4.150008 6.240474 6.557330 23 O 5.456941 5.406773 2.695442 4.087141 5.665204 11 12 13 14 15 11 H 0.000000 12 H 2.497401 0.000000 13 H 4.764036 4.198200 0.000000 14 H 4.124558 2.509800 2.887487 0.000000 15 C 5.866946 5.456290 4.502393 3.520392 0.000000 16 C 5.427810 5.385004 5.365595 4.040645 1.494278 17 C 5.112305 4.713656 5.643030 3.645927 2.303091 18 C 5.368282 4.283559 5.041539 2.698433 2.274757 19 O 5.825157 4.818283 4.302190 2.643797 1.412615 20 H 5.725709 6.105450 5.951986 4.966103 2.269513 21 H 5.098231 4.840445 6.454754 4.297162 3.379868 22 O 5.665861 4.088714 5.407762 2.695216 3.400218 23 O 6.558158 6.241398 4.384759 4.149192 1.219587 16 17 18 19 20 16 C 0.000000 17 C 1.350193 0.000000 18 C 2.303091 1.494278 0.000000 19 O 2.357461 2.357461 1.412616 0.000000 20 H 1.092483 2.217381 3.379867 3.387676 0.000000 21 H 2.217381 1.092483 2.269513 3.387676 2.757576 22 O 3.510281 2.518442 1.219588 2.230172 4.573140 23 O 2.518441 3.510281 3.400218 2.230172 2.949794 21 22 23 21 H 0.000000 22 O 2.949795 0.000000 23 O 4.573140 4.428644 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069070 0.5674193 0.4909166 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.4329591687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000164 0.000000 -0.000061 Rot= 1.000000 -0.000001 -0.000110 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7539741. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12108243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 7.46D-15 for 1339 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 312. Iteration 1 A^-1*A deviation from orthogonality is 5.87D-13 for 1993 1958. Error on total polarization charges = -0.00028 SCF Done: E(RAM1) = -0.106371086694 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10334160. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.47D-05 Max=6.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.30D-06 Max=1.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=1.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.34D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 18 RMS=2.32D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.84D-09 Max=3.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000007184 0.000009749 -0.000047771 2 6 -0.000006909 -0.000009685 -0.000047978 3 6 -0.000105157 0.000020902 0.000043974 4 6 -0.000179717 -0.000014627 0.000146476 5 6 -0.000180121 0.000014645 0.000146783 6 6 -0.000105473 -0.000020809 0.000044922 7 1 0.000012089 -0.000003069 -0.000015587 8 1 -0.000016289 0.000002812 -0.000010280 9 1 -0.000008252 0.000001556 0.000004017 10 1 -0.000013106 0.000004276 0.000027531 11 1 -0.000013084 -0.000004331 0.000027658 12 1 -0.000008303 -0.000001547 0.000004164 13 1 0.000012100 0.000003029 -0.000015561 14 1 -0.000016369 -0.000002785 -0.000010247 15 6 0.000064617 -0.000000280 -0.000045467 16 6 0.000296976 -0.000010689 -0.000043442 17 6 0.000296932 0.000010589 -0.000043499 18 6 0.000064509 0.000000241 -0.000045564 19 8 -0.000092567 0.000000013 -0.000069966 20 1 0.000040234 0.000011398 0.000012791 21 1 0.000040224 -0.000011398 0.000012773 22 8 -0.000037685 -0.000029213 -0.000037987 23 8 -0.000037468 0.000029223 -0.000037738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296976 RMS 0.000072353 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 = 0.000000025 at pt 41 Maximum DWI gradient std dev = 0.050398719 at pt 285 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 19.88647 # 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 -1.293159 0.760681 1.559099 2 6 0 -1.293145 -0.761004 1.559154 3 6 0 -2.187744 -1.409265 0.571629 4 6 0 -2.955424 -0.724332 -0.290676 5 6 0 -2.956074 0.723860 -0.290151 6 6 0 -2.188754 1.408858 0.572423 7 1 0 -1.571176 1.130564 2.584610 8 1 0 -0.242545 -1.124003 1.366238 9 1 0 -2.182547 -2.510920 0.585242 10 1 0 -3.607193 -1.231538 -1.018051 11 1 0 -3.608513 1.231006 -1.016967 12 1 0 -2.184506 2.510507 0.586801 13 1 0 -1.572255 -1.130852 2.584387 14 1 0 -0.242774 1.123722 1.365047 15 6 0 1.749394 -1.137206 -0.454110 16 6 0 1.444620 -0.675118 -1.842068 17 6 0 1.444468 0.675080 -1.842221 18 6 0 1.749140 1.137550 -0.454369 19 8 0 1.924881 0.000285 0.364913 20 1 0 1.266658 -1.378918 -2.658470 21 1 0 1.266347 1.378654 -2.658783 22 8 0 1.870023 2.214566 0.104944 23 8 0 1.870511 -2.214067 0.105448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521685 0.000000 3 C 2.546378 1.481808 0.000000 4 C 2.896559 2.487245 1.342400 0.000000 5 C 2.487241 2.896564 2.425534 1.448191 0.000000 6 C 1.481807 2.546381 2.818123 2.425535 1.342400 7 H 1.125069 2.169537 3.298936 3.691077 3.216769 8 H 2.166338 1.128161 2.120513 3.203875 3.677155 9 H 3.527433 2.191289 1.101752 2.134589 3.439252 10 H 3.995671 3.495455 2.138576 1.100516 2.185720 11 H 3.495452 3.995677 3.393119 2.185720 1.100516 12 H 2.191290 3.527433 3.919803 3.439253 2.134590 13 H 2.169564 1.125074 2.123095 3.216272 3.690241 14 H 1.128168 2.166367 3.290659 3.676301 3.203369 15 C 4.112434 3.667671 4.077648 4.725727 5.062794 16 C 4.596182 4.367041 4.422553 4.665794 4.871519 17 C 4.367025 4.596327 4.833646 4.870800 4.666484 18 C 3.667651 4.112698 4.799791 5.062245 4.726219 19 O 3.515688 3.515888 4.352384 4.977172 4.977589 20 H 5.377587 4.972200 4.729414 4.884763 5.278454 21 H 4.972272 5.377745 5.489882 5.277673 4.885491 22 O 3.772806 4.579779 5.460349 5.663795 5.066510 23 O 4.579414 3.772715 4.163468 5.066151 5.664260 6 7 8 9 10 6 C 0.000000 7 H 2.123145 0.000000 8 H 3.291392 2.886653 0.000000 9 H 3.919804 4.199006 2.509403 0.000000 10 H 3.393120 4.764877 4.125198 2.497395 0.000000 11 H 2.138576 4.139104 4.749261 4.313057 2.462545 12 H 1.101751 2.504328 4.193853 5.021428 4.313060 13 H 3.298211 2.261416 1.803348 2.504721 4.138679 14 H 2.120470 1.803339 2.247725 4.193022 4.748233 15 C 4.800544 5.040118 2.698455 4.292727 5.387017 16 C 4.834680 5.652521 3.652568 4.734801 5.148730 17 C 4.423713 5.375724 4.046841 5.403555 5.462026 18 C 4.078592 4.501104 3.520801 5.463542 5.883929 19 O 4.353060 4.292669 2.639017 4.819301 5.833851 20 H 5.490924 6.468438 4.305921 4.868276 5.144621 21 H 4.730680 5.967098 4.974017 6.127590 5.766845 22 O 4.164297 4.377860 4.147270 6.243735 6.567849 23 O 5.460887 5.401668 2.691252 4.092140 5.677399 11 12 13 14 15 11 H 0.000000 12 H 2.497397 0.000000 13 H 4.763871 4.198178 0.000000 14 H 4.124767 2.509813 2.887458 0.000000 15 C 5.884930 5.464876 4.501762 3.519923 0.000000 16 C 5.463356 5.405383 5.376127 4.045827 1.494269 17 C 5.150021 4.736918 5.653041 3.651662 2.303087 18 C 5.387921 4.294486 5.040967 2.697811 2.274756 19 O 5.834613 4.820530 4.293659 2.638391 1.412614 20 H 5.768321 6.129433 5.967288 4.972956 2.269507 21 H 5.146030 4.870656 6.468858 4.305073 3.379863 22 O 5.678066 4.093772 5.402661 2.691043 3.400215 23 O 6.568718 6.244715 4.378486 4.146492 1.219592 16 17 18 19 20 16 C 0.000000 17 C 1.350198 0.000000 18 C 2.303087 1.494269 0.000000 19 O 2.357453 2.357453 1.412614 0.000000 20 H 1.092482 2.217383 3.379862 3.387669 0.000000 21 H 2.217382 1.092482 2.269507 3.387670 2.757573 22 O 3.510284 2.518446 1.219592 2.230164 4.573143 23 O 2.518446 3.510285 3.400215 2.230164 2.949806 21 22 23 21 H 0.000000 22 O 2.949807 0.000000 23 O 4.573143 4.428633 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1081258 0.5647089 0.4886503 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.2069221071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000168 0.000000 -0.000052 Rot= 1.000000 -0.000001 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7598263. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12277587. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 8.60D-15 for 1483 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 398. Iteration 1 A^-1*A deviation from orthogonality is 8.75D-13 for 1486 1414. Error on total polarization charges = -0.00028 SCF Done: E(RAM1) = -0.106417721530 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10453797. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.46D-05 Max=6.30D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.19D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=1.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.34D-07 Max=1.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 16 RMS=2.28D-08 Max=2.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.81D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000009093 0.000009308 -0.000044736 2 6 -0.000008851 -0.000009251 -0.000044945 3 6 -0.000101680 0.000020149 0.000042505 4 6 -0.000170948 -0.000014087 0.000140913 5 6 -0.000171316 0.000014128 0.000141209 6 6 -0.000101986 -0.000020044 0.000043444 7 1 0.000011197 -0.000002926 -0.000014871 8 1 -0.000015683 0.000002687 -0.000009566 9 1 -0.000007928 0.000001499 0.000003854 10 1 -0.000012277 0.000004106 0.000026374 11 1 -0.000012253 -0.000004153 0.000026496 12 1 -0.000007970 -0.000001488 0.000003998 13 1 0.000011203 0.000002883 -0.000014844 14 1 -0.000015760 -0.000002663 -0.000009537 15 6 0.000063119 -0.000001310 -0.000044598 16 6 0.000288819 -0.000009741 -0.000038541 17 6 0.000288765 0.000009617 -0.000038615 18 6 0.000063014 0.000001303 -0.000044679 19 8 -0.000092690 0.000000004 -0.000073004 20 1 0.000039285 0.000011662 0.000013905 21 1 0.000039271 -0.000011656 0.000013887 22 8 -0.000038261 -0.000029928 -0.000039442 23 8 -0.000037976 0.000029900 -0.000039208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288819 RMS 0.000070095 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.051716797 at pt 285 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 20.14844 # 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 -1.293369 0.760677 1.556658 2 6 0 -1.293343 -0.761002 1.556697 3 6 0 -2.194152 -1.409260 0.574849 4 6 0 -2.967507 -0.724327 -0.282377 5 6 0 -2.968175 0.723865 -0.281824 6 6 0 -2.195195 1.408857 0.575693 7 1 0 -1.564997 1.130519 2.583902 8 1 0 -0.243946 -1.123992 1.357308 9 1 0 -2.188728 -2.510916 0.588286 10 1 0 -3.623966 -1.231529 -1.005521 11 1 0 -3.625319 1.231013 -1.004384 12 1 0 -2.190747 2.510507 0.589938 13 1 0 -1.566077 -1.130837 2.583658 14 1 0 -0.244204 1.123729 1.356125 15 6 0 1.753664 -1.137209 -0.456307 16 6 0 1.463209 -0.675124 -1.847327 17 6 0 1.463052 0.675076 -1.847484 18 6 0 1.753402 1.137551 -0.456571 19 8 0 1.920953 0.000286 0.364422 20 1 0 1.293594 -1.378922 -2.665504 21 1 0 1.293274 1.378645 -2.665825 22 8 0 1.868332 2.214562 0.104012 23 8 0 1.868836 -2.214063 0.104528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521679 0.000000 3 C 2.546367 1.481796 0.000000 4 C 2.896554 2.487240 1.342403 0.000000 5 C 2.487236 2.896559 2.425535 1.448193 0.000000 6 C 1.481795 2.546369 2.818117 2.425536 1.342404 7 H 1.125076 2.169516 3.298880 3.690942 3.216623 8 H 2.166335 1.128164 2.120595 3.204073 3.677330 9 H 3.527425 2.191285 1.101751 2.134584 3.439249 10 H 3.995663 3.495448 2.138580 1.100513 2.185719 11 H 3.495445 3.995669 3.393118 2.185718 1.100513 12 H 2.191287 3.527425 3.919797 3.439250 2.134585 13 H 2.169544 1.125082 2.123043 3.216118 3.690092 14 H 1.128170 2.166365 3.290702 3.676463 3.203559 15 C 4.115630 3.671236 4.089321 4.742381 5.078366 16 C 4.609486 4.381020 4.447716 4.699226 4.903584 17 C 4.381023 4.609608 4.856675 4.902830 4.699941 18 C 3.671231 4.115873 4.809704 5.077786 4.742885 19 O 3.511622 3.511806 4.354904 4.984020 4.984453 20 H 5.394156 4.990096 4.760796 4.925928 5.316608 21 H 4.990187 5.394290 5.516930 5.315784 4.926676 22 O 3.770984 4.578261 5.464206 5.672011 5.075712 23 O 4.577914 3.770883 4.168546 5.075354 5.672509 6 7 8 9 10 6 C 0.000000 7 H 2.123093 0.000000 8 H 3.291446 2.886612 0.000000 9 H 3.919798 4.198997 2.509409 0.000000 10 H 3.393120 4.764723 4.125417 2.497390 0.000000 11 H 2.138580 4.138940 4.749455 4.313052 2.462543 12 H 1.101751 2.504360 4.193861 5.021423 4.313055 13 H 3.298144 2.261356 1.803333 2.504760 4.138508 14 H 2.120551 1.803324 2.247721 4.193017 4.748411 15 C 4.810505 5.039739 2.698114 4.303569 5.406426 16 C 4.857769 5.662700 3.658626 4.758044 5.186287 17 C 4.448931 5.386436 4.052305 5.423930 5.497436 18 C 4.090305 4.500700 3.520530 5.472059 5.901692 19 O 4.355615 4.284316 2.633744 4.821382 5.842965 20 H 5.518036 6.482677 4.314167 4.898482 5.192270 21 H 4.762117 5.982550 4.981148 6.151606 5.809377 22 O 4.169400 4.371813 4.144685 6.246951 6.578142 23 O 5.464786 5.396733 2.687296 4.097068 5.689328 11 12 13 14 15 11 H 0.000000 12 H 2.497392 0.000000 13 H 4.763701 4.198156 0.000000 14 H 4.124979 2.509826 2.887430 0.000000 15 C 5.902738 5.473466 4.501345 3.519691 0.000000 16 C 5.498820 5.425854 5.386824 4.051325 1.494263 17 C 5.187620 4.760260 5.663211 3.657748 2.303086 18 C 5.407353 4.305403 5.040587 2.697497 2.274759 19 O 5.843753 4.822670 4.285303 2.633155 1.412613 20 H 5.810919 6.153551 5.982722 4.980119 2.269503 21 H 5.193720 4.900969 6.483089 4.313340 3.379859 22 O 5.690001 4.098760 5.397731 2.687101 3.400217 23 O 6.579055 6.247991 4.372423 4.143946 1.219596 16 17 18 19 20 16 C 0.000000 17 C 1.350200 0.000000 18 C 2.303085 1.494263 0.000000 19 O 2.357444 2.357444 1.412613 0.000000 20 H 1.092482 2.217382 3.379859 3.387661 0.000000 21 H 2.217382 1.092482 2.269503 3.387662 2.757567 22 O 3.510290 2.518453 1.219597 2.230157 4.573147 23 O 2.518453 3.510290 3.400217 2.230157 2.949821 21 22 23 21 H 0.000000 22 O 2.949821 0.000000 23 O 4.573147 4.428625 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1093818 0.5620147 0.4863907 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.9818014885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000170 0.000000 -0.000043 Rot= 1.000000 -0.000001 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7585491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12241200. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 7.99D-15 for 1873 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1796. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-12 for 1482 1411. Error on total polarization charges = -0.00027 SCF Done: E(RAM1) = -0.106462691220 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10427987. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.28D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.46D-05 Max=6.30D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.07D-06 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.34D-07 Max=1.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 16 RMS=2.24D-08 Max=2.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.77D-09 Max=3.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000010740 0.000008989 -0.000041723 2 6 -0.000010522 -0.000008921 -0.000041918 3 6 -0.000098338 0.000019601 0.000041337 4 6 -0.000162101 -0.000013626 0.000135396 5 6 -0.000162482 0.000013686 0.000135709 6 6 -0.000098634 -0.000019512 0.000042302 7 1 0.000010402 -0.000002813 -0.000014306 8 1 -0.000015206 0.000002588 -0.000008872 9 1 -0.000007600 0.000001447 0.000003721 10 1 -0.000011410 0.000003956 0.000025273 11 1 -0.000011387 -0.000004004 0.000025400 12 1 -0.000007645 -0.000001435 0.000003869 13 1 0.000010399 0.000002769 -0.000014266 14 1 -0.000015291 -0.000002569 -0.000008847 15 6 0.000061044 -0.000001502 -0.000044127 16 6 0.000279583 -0.000009681 -0.000033224 17 6 0.000279512 0.000009557 -0.000033267 18 6 0.000060944 0.000001521 -0.000044204 19 8 -0.000091250 -0.000000009 -0.000076229 20 1 0.000038272 0.000011850 0.000014849 21 1 0.000038258 -0.000011844 0.000014829 22 8 -0.000038064 -0.000030443 -0.000040975 23 8 -0.000037745 0.000030395 -0.000040730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279583 RMS 0.000067698 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.053477635 at pt 285 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 20.41041 # 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 -1.293720 0.760673 1.554312 2 6 0 -1.293683 -0.761001 1.554336 3 6 0 -2.200563 -1.409254 0.578107 4 6 0 -2.979462 -0.724323 -0.274091 5 6 0 -2.980150 0.723871 -0.273506 6 6 0 -2.201641 1.408855 0.579006 7 1 0 -1.559048 1.130475 2.583224 8 1 0 -0.245507 -1.123981 1.348590 9 1 0 -2.194918 -2.510911 0.591369 10 1 0 -3.640503 -1.231521 -0.993047 11 1 0 -3.641893 1.231019 -0.991852 12 1 0 -2.197002 2.510505 0.593122 13 1 0 -1.560137 -1.130822 2.582956 14 1 0 -0.245792 1.123734 1.347408 15 6 0 1.757944 -1.137213 -0.458546 16 6 0 1.481900 -0.675129 -1.852493 17 6 0 1.481738 0.675072 -1.852654 18 6 0 1.757673 1.137553 -0.458817 19 8 0 1.916960 0.000287 0.363816 20 1 0 1.320696 -1.378925 -2.672370 21 1 0 1.320366 1.378635 -2.672698 22 8 0 1.866603 2.214559 0.102982 23 8 0 1.867123 -2.214060 0.103509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521674 0.000000 3 C 2.546355 1.481785 0.000000 4 C 2.896549 2.487235 1.342406 0.000000 5 C 2.487231 2.896554 2.425535 1.448194 0.000000 6 C 1.481784 2.546357 2.818109 2.425537 1.342407 7 H 1.125083 2.169496 3.298827 3.690812 3.216483 8 H 2.166331 1.128166 2.120677 3.204267 3.677503 9 H 3.527418 2.191281 1.101751 2.134578 3.439245 10 H 3.995656 3.495442 2.138584 1.100511 2.185718 11 H 3.495439 3.995661 3.393117 2.185717 1.100511 12 H 2.191283 3.527417 3.919790 3.439247 2.134579 13 H 2.169525 1.125089 2.122991 3.215966 3.689945 14 H 1.128173 2.166361 3.290741 3.676618 3.203742 15 C 4.119007 3.675004 4.101027 4.758940 5.093860 16 C 4.622977 4.395193 4.472951 4.732602 4.935615 17 C 4.395214 4.623078 4.879790 4.934822 4.733343 18 C 3.675013 4.119231 4.819654 5.093245 4.759458 19 O 3.507696 3.507866 4.357375 4.990684 4.991136 20 H 5.410905 5.008178 4.792263 4.967051 5.354771 21 H 5.008286 5.411017 5.544095 5.353901 4.967824 22 O 3.769322 4.576876 5.468053 5.680102 5.084773 23 O 4.576547 3.769213 4.173610 5.084415 5.680636 6 7 8 9 10 6 C 0.000000 7 H 2.123042 0.000000 8 H 3.291501 2.886569 0.000000 9 H 3.919791 4.198989 2.509415 0.000000 10 H 3.393119 4.764577 4.125631 2.497384 0.000000 11 H 2.138585 4.138782 4.749646 4.313046 2.462541 12 H 1.101751 2.504390 4.193871 5.021417 4.313049 13 H 3.298075 2.261297 1.803319 2.504798 4.138340 14 H 2.120632 1.803310 2.247714 4.193009 4.748580 15 C 4.820507 5.039564 2.698097 4.314450 5.425662 16 C 4.880948 5.673020 3.665015 4.781375 5.223718 17 C 4.474225 5.397294 4.058070 5.444404 5.532755 18 C 4.102054 4.500522 3.520509 5.480616 5.919309 19 O 4.358124 4.276181 2.628691 4.823425 5.851822 20 H 5.545270 6.497021 4.322743 4.928785 5.239785 21 H 4.793644 5.998109 4.988566 6.175752 5.851868 22 O 4.174490 4.365996 4.142269 6.250164 6.588245 23 O 5.468679 5.391989 2.683599 4.101987 5.701032 11 12 13 14 15 11 H 0.000000 12 H 2.497386 0.000000 13 H 4.763533 4.198130 0.000000 14 H 4.125184 2.509841 2.887404 0.000000 15 C 5.920404 5.482103 4.501160 3.519703 0.000000 16 C 5.534199 5.446432 5.397672 4.057117 1.494259 17 C 5.225099 4.783698 5.673526 3.664158 2.303086 18 C 5.426617 4.316367 5.040414 2.697501 2.274767 19 O 5.852639 4.824776 4.277171 2.628133 1.412612 20 H 5.853481 6.177808 5.998267 4.987565 2.269499 21 H 5.241283 4.931388 6.497428 4.321929 3.379857 22 O 5.701714 4.103744 5.392995 2.683414 3.400221 23 O 6.589206 6.251268 4.366597 4.141565 1.219600 16 17 18 19 20 16 C 0.000000 17 C 1.350201 0.000000 18 C 2.303085 1.494259 0.000000 19 O 2.357433 2.357433 1.412612 0.000000 20 H 1.092480 2.217380 3.379857 3.387651 0.000000 21 H 2.217380 1.092480 2.269499 3.387652 2.757560 22 O 3.510296 2.518462 1.219601 2.230151 4.573153 23 O 2.518462 3.510296 3.400221 2.230151 2.949837 21 22 23 21 H 0.000000 22 O 2.949838 0.000000 23 O 4.573153 4.428620 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1106762 0.5593293 0.4841323 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.7567641842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000170 0.000000 -0.000035 Rot= 1.000000 -0.000001 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7564407. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12180675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 7.64D-15 for 1478 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 779. Iteration 1 A^-1*A deviation from orthogonality is 9.19D-11 for 1884 1800. Error on total polarization charges = -0.00027 SCF Done: E(RAM1) = -0.106505904157 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10385138. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.28D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.45D-05 Max=6.30D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.93D-06 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.33D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 16 RMS=2.20D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.73D-09 Max=3.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000012287 0.000008741 -0.000038748 2 6 -0.000012088 -0.000008660 -0.000038924 3 6 -0.000094805 0.000019079 0.000040343 4 6 -0.000153766 -0.000013124 0.000130102 5 6 -0.000154188 0.000013178 0.000130441 6 6 -0.000095094 -0.000018987 0.000041359 7 1 0.000009677 -0.000002721 -0.000013825 8 1 -0.000014820 0.000002506 -0.000008204 9 1 -0.000007307 0.000001394 0.000003628 10 1 -0.000010586 0.000003813 0.000024219 11 1 -0.000010557 -0.000003868 0.000024357 12 1 -0.000007353 -0.000001383 0.000003783 13 1 0.000009655 0.000002673 -0.000013760 14 1 -0.000014929 -0.000002497 -0.000008183 15 6 0.000060067 -0.000001168 -0.000043493 16 6 0.000268345 -0.000010092 -0.000028352 17 6 0.000268233 0.000010003 -0.000028403 18 6 0.000059961 0.000001164 -0.000043569 19 8 -0.000088524 -0.000000006 -0.000079033 20 1 0.000036861 0.000011946 0.000015642 21 1 0.000036849 -0.000011939 0.000015622 22 8 -0.000036830 -0.000030838 -0.000042626 23 8 -0.000036515 0.000030787 -0.000042374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268345 RMS 0.000065114 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 = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.055303394 at pt 285 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 20.67239 # 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 -1.294209 0.760668 1.552046 2 6 0 -1.294163 -0.761001 1.552055 3 6 0 -2.207019 -1.409247 0.581424 4 6 0 -2.991369 -0.724319 -0.265766 5 6 0 -2.992080 0.723877 -0.265146 6 6 0 -2.208136 1.408852 0.582383 7 1 0 -1.553286 1.130432 2.582571 8 1 0 -0.247233 -1.123969 1.340023 9 1 0 -2.201159 -2.510905 0.594512 10 1 0 -3.656915 -1.231512 -0.980554 11 1 0 -3.658348 1.231027 -0.979292 12 1 0 -2.203316 2.510503 0.596377 13 1 0 -1.554394 -1.130806 2.582280 14 1 0 -0.247546 1.123735 1.338833 15 6 0 1.762281 -1.137218 -0.460845 16 6 0 1.500609 -0.675134 -1.857559 17 6 0 1.500441 0.675068 -1.857723 18 6 0 1.762001 1.137556 -0.461121 19 8 0 1.913007 0.000287 0.363066 20 1 0 1.347802 -1.378928 -2.679042 21 1 0 1.347460 1.378625 -2.679376 22 8 0 1.864920 2.214557 0.101827 23 8 0 1.865457 -2.214057 0.102366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521669 0.000000 3 C 2.546343 1.481773 0.000000 4 C 2.896546 2.487232 1.342409 0.000000 5 C 2.487228 2.896550 2.425535 1.448196 0.000000 6 C 1.481773 2.546345 2.818100 2.425536 1.342410 7 H 1.125090 2.169476 3.298776 3.690692 3.216350 8 H 2.166326 1.128169 2.120758 3.204459 3.677674 9 H 3.527410 2.191277 1.101751 2.134572 3.439241 10 H 3.995650 3.495437 2.138589 1.100508 2.185717 11 H 3.495434 3.995655 3.393117 2.185717 1.100509 12 H 2.191279 3.527410 3.919781 3.439242 2.134573 13 H 2.169506 1.125096 2.122940 3.215820 3.689800 14 H 1.128176 2.166357 3.290775 3.676765 3.203920 15 C 4.122600 3.679015 4.112865 4.775534 5.109395 16 C 4.636587 4.409488 4.498229 4.765930 4.967621 17 C 4.409526 4.636668 4.902965 4.966786 4.766700 18 C 3.679035 4.122806 4.829723 5.108743 4.776067 19 O 3.504010 3.504167 4.359940 4.997337 4.997810 20 H 5.427724 5.026329 4.823723 5.008075 5.392889 21 H 5.026452 5.427815 5.571299 5.391968 5.008873 22 O 3.767894 4.575687 5.471988 5.688203 5.093844 23 O 4.575374 3.767780 4.178789 5.093486 5.688777 6 7 8 9 10 6 C 0.000000 7 H 2.122993 0.000000 8 H 3.291556 2.886524 0.000000 9 H 3.919782 4.198983 2.509424 0.000000 10 H 3.393118 4.764440 4.125842 2.497379 0.000000 11 H 2.138590 4.138632 4.749835 4.313040 2.462540 12 H 1.101751 2.504417 4.193883 5.021409 4.313043 13 H 3.298004 2.261239 1.803307 2.504836 4.138179 14 H 2.120712 1.803298 2.247705 4.192998 4.748741 15 C 4.830632 5.039603 2.698415 4.325465 5.444876 16 C 4.904192 5.683405 3.671639 4.804768 5.261059 17 C 4.499566 5.408217 4.064047 5.464955 5.568015 18 C 4.113938 4.500582 3.520744 5.489287 5.936913 19 O 4.360730 4.268327 2.623935 4.825559 5.860603 20 H 5.572549 6.511356 4.331515 4.959098 5.287134 21 H 4.825168 6.013652 4.996158 6.199959 5.894284 22 O 4.179699 4.360453 4.140058 6.253458 6.598303 23 O 5.472664 5.387469 2.680214 4.107030 5.712679 11 12 13 14 15 11 H 0.000000 12 H 2.497380 0.000000 13 H 4.763368 4.198101 0.000000 14 H 4.125383 2.509861 2.887381 0.000000 15 C 5.938063 5.490861 4.501220 3.519965 0.000000 16 C 5.569527 5.467097 5.408590 4.063114 1.494258 17 C 5.262493 4.807208 5.683909 3.670794 2.303088 18 C 5.445862 4.327473 5.040459 2.697833 2.274774 19 O 5.861453 4.826980 4.269327 2.623403 1.412610 20 H 5.895977 6.202135 6.013802 4.995175 2.269497 21 H 5.288684 4.961826 6.511761 4.330707 3.379856 22 O 5.713374 4.108858 5.388489 2.680035 3.400225 23 O 6.599319 6.254633 4.361053 4.139383 1.219604 16 17 18 19 20 16 C 0.000000 17 C 1.350202 0.000000 18 C 2.303087 1.494257 0.000000 19 O 2.357423 2.357423 1.412610 0.000000 20 H 1.092479 2.217378 3.379856 3.387641 0.000000 21 H 2.217378 1.092479 2.269496 3.387641 2.757553 22 O 3.510303 2.518473 1.219604 2.230145 4.573158 23 O 2.518473 3.510304 3.400225 2.230145 2.949854 21 22 23 21 H 0.000000 22 O 2.949854 0.000000 23 O 4.573158 4.428614 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1120158 0.5566352 0.4818614 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.5301211736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000164 0.000000 -0.000027 Rot= 1.000000 -0.000001 -0.000091 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7572739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12204867. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2003. Iteration 1 A*A^-1 deviation from orthogonality is 7.55D-15 for 1882 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1550. Iteration 1 A^-1*A deviation from orthogonality is 4.32D-09 for 1891 1889. Iteration 2 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1550. Iteration 2 A*A^-1 deviation from orthogonality is 5.55D-15 for 1816 1397. Iteration 2 A^-1*A deviation from unit magnitude is 1.22D-15 for 1284. Iteration 2 A^-1*A deviation from orthogonality is 5.68D-16 for 267 238. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.106547193522 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10402213. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.29D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=4.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.45D-05 Max=6.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.79D-06 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.11D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.33D-07 Max=1.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 16 RMS=2.16D-08 Max=1.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.68D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000013599 0.000008614 -0.000036032 2 6 -0.000013437 -0.000008519 -0.000036179 3 6 -0.000091181 0.000018658 0.000039281 4 6 -0.000145811 -0.000012799 0.000125327 5 6 -0.000146266 0.000012853 0.000125692 6 6 -0.000091471 -0.000018575 0.000040360 7 1 0.000009053 -0.000002659 -0.000013534 8 1 -0.000014609 0.000002462 -0.000007539 9 1 -0.000007027 0.000001358 0.000003548 10 1 -0.000009715 0.000003722 0.000023337 11 1 -0.000009685 -0.000003785 0.000023495 12 1 -0.000007079 -0.000001348 0.000003718 13 1 0.000009018 0.000002611 -0.000013437 14 1 -0.000014744 -0.000002461 -0.000007523 15 6 0.000057242 -0.000001027 -0.000042015 16 6 0.000255852 -0.000010038 -0.000024346 17 6 0.000255763 0.000009945 -0.000024397 18 6 0.000057112 0.000001035 -0.000042087 19 8 -0.000082537 -0.000000010 -0.000081313 20 1 0.000034879 0.000011852 0.000016070 21 1 0.000034866 -0.000011839 0.000016047 22 8 -0.000033478 -0.000030885 -0.000044355 23 8 -0.000033146 0.000030834 -0.000044119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255852 RMS 0.000062290 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.057167102 at pt 285 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 20.93436 # 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 -1.294808 0.760664 1.549859 2 6 0 -1.294754 -0.761001 1.549854 3 6 0 -2.213526 -1.409240 0.584832 4 6 0 -3.003270 -0.724314 -0.257338 5 6 0 -3.004007 0.723883 -0.256679 6 6 0 -2.214687 1.408848 0.585858 7 1 0 -1.547642 1.130389 2.581955 8 1 0 -0.249103 -1.123957 1.331571 9 1 0 -2.207455 -2.510899 0.597744 10 1 0 -3.673272 -1.231503 -0.967952 11 1 0 -3.674756 1.231035 -0.966614 12 1 0 -2.209696 2.510500 0.599734 13 1 0 -1.548781 -1.130791 2.581640 14 1 0 -0.249443 1.123735 1.330363 15 6 0 1.766671 -1.137223 -0.463225 16 6 0 1.519268 -0.675138 -1.862539 17 6 0 1.519094 0.675064 -1.862707 18 6 0 1.766381 1.137558 -0.463507 19 8 0 1.909144 0.000288 0.362140 20 1 0 1.374799 -1.378931 -2.685528 21 1 0 1.374444 1.378615 -2.685870 22 8 0 1.863335 2.214554 0.100514 23 8 0 1.863891 -2.214054 0.101065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521665 0.000000 3 C 2.546331 1.481763 0.000000 4 C 2.896543 2.487230 1.342413 0.000000 5 C 2.487226 2.896548 2.425535 1.448197 0.000000 6 C 1.481762 2.546333 2.818089 2.425536 1.342413 7 H 1.125097 2.169457 3.298730 3.690577 3.216223 8 H 2.166320 1.128171 2.120840 3.204651 3.677846 9 H 3.527403 2.191273 1.101751 2.134566 3.439237 10 H 3.995646 3.495434 2.138595 1.100506 2.185717 11 H 3.495431 3.995651 3.393116 2.185716 1.100507 12 H 2.191275 3.527403 3.919771 3.439238 2.134567 13 H 2.169488 1.125103 2.122889 3.215674 3.689655 14 H 1.128179 2.166352 3.290806 3.676907 3.204093 15 C 4.126394 3.683253 4.124850 4.792204 5.125012 16 C 4.650270 4.423858 4.523526 4.799212 4.999607 17 C 4.423909 4.650333 4.926178 4.998724 4.800016 18 C 3.683282 4.126584 4.839923 5.124319 4.792756 19 O 3.500593 3.500741 4.362656 5.004059 5.004556 20 H 5.444553 5.044482 4.855126 5.048971 5.430937 21 H 5.044617 5.444624 5.598496 5.429959 5.049800 22 O 3.766731 4.574717 5.476061 5.696389 5.103010 23 O 4.574421 3.766615 4.184147 5.102650 5.697007 6 7 8 9 10 6 C 0.000000 7 H 2.122944 0.000000 8 H 3.291613 2.886476 0.000000 9 H 3.919772 4.198979 2.509433 0.000000 10 H 3.393118 4.764312 4.126052 2.497373 0.000000 11 H 2.138595 4.138488 4.750026 4.313034 2.462539 12 H 1.101751 2.504440 4.193899 5.021400 4.313036 13 H 3.297931 2.261181 1.803297 2.504874 4.138019 14 H 2.120793 1.803288 2.247692 4.192983 4.748895 15 C 4.840895 5.039827 2.699039 4.336626 5.464121 16 C 4.927481 5.693803 3.678439 4.828196 5.298330 17 C 4.524935 5.419152 4.070185 5.485558 5.603235 18 C 4.125975 4.500848 3.521212 5.498078 5.954555 19 O 4.363493 4.260760 2.619495 4.827831 5.869396 20 H 5.599829 6.525620 4.340409 4.989365 5.334306 21 H 4.856643 6.029111 5.003859 6.224182 5.936614 22 O 4.185091 4.355195 4.138061 6.256874 6.608399 23 O 5.476791 5.383184 2.677162 4.112258 5.724366 11 12 13 14 15 11 H 0.000000 12 H 2.497375 0.000000 13 H 4.763203 4.198067 0.000000 14 H 4.125578 2.509887 2.887362 0.000000 15 C 5.955768 5.499751 4.501496 3.520454 0.000000 16 C 5.604825 5.487828 5.419527 4.069264 1.494260 17 C 5.299827 4.830768 5.694312 3.677597 2.303091 18 C 5.465146 4.338737 5.040697 2.698464 2.274781 19 O 5.870286 4.829332 4.261779 2.618985 1.412606 20 H 5.938399 6.226493 6.029257 5.002887 2.269497 21 H 5.335920 4.992235 6.526026 4.339596 3.379857 22 O 5.725078 4.114168 5.384223 2.676984 3.400228 23 O 6.609477 6.258130 4.355805 4.137413 1.219606 16 17 18 19 20 16 C 0.000000 17 C 1.350202 0.000000 18 C 2.303090 1.494259 0.000000 19 O 2.357414 2.357415 1.412606 0.000000 20 H 1.092477 2.217375 3.379856 3.387632 0.000000 21 H 2.217375 1.092477 2.269497 3.387632 2.757546 22 O 3.510311 2.518485 1.219607 2.230139 4.573164 23 O 2.518485 3.510311 3.400228 2.230139 2.949871 21 22 23 21 H 0.000000 22 O 2.949871 0.000000 23 O 4.573164 4.428608 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1134039 0.5539271 0.4795735 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.3013287018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.000156 0.000000 -0.000019 Rot= 1.000000 -0.000001 -0.000104 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=7530697. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12084147. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 1904 374. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-10 for 1988 1946. Iteration 2 A*A^-1 deviation from unit magnitude is 4.66D-15 for 928. Iteration 2 A*A^-1 deviation from orthogonality is 5.69D-15 for 1424 295. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 1027. Iteration 2 A^-1*A deviation from orthogonality is 5.47D-16 for 1295 1241. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.106586492823 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10316757. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.29D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=4.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.44D-05 Max=6.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.64D-06 Max=9.80D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.11D-06 Max=1.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=1.33D-07 Max=1.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 14 RMS=2.11D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=3.63D-09 Max=3.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000014598 0.000008590 -0.000033654 2 6 -0.000014451 -0.000008457 -0.000033782 3 6 -0.000087859 0.000018439 0.000038352 4 6 -0.000138072 -0.000012588 0.000120962 5 6 -0.000138581 0.000012631 0.000121353 6 6 -0.000088172 -0.000018359 0.000039537 7 1 0.000008522 -0.000002626 -0.000013410 8 1 -0.000014530 0.000002420 -0.000006914 9 1 -0.000006753 0.000001341 0.000003471 10 1 -0.000008806 0.000003676 0.000022624 11 1 -0.000008768 -0.000003755 0.000022807 12 1 -0.000006806 -0.000001331 0.000003654 13 1 0.000008465 0.000002567 -0.000013270 14 1 -0.000014705 -0.000002429 -0.000006909 15 6 0.000055428 -0.000000478 -0.000041890 16 6 0.000242072 -0.000010158 -0.000019860 17 6 0.000242009 0.000010068 -0.000019897 18 6 0.000055279 0.000000499 -0.000041967 19 8 -0.000076365 -0.000000010 -0.000082621 20 1 0.000032931 0.000011721 0.000016254 21 1 0.000032917 -0.000011705 0.000016228 22 8 -0.000029750 -0.000030338 -0.000045653 23 8 -0.000029407 0.000030281 -0.000045415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242072 RMS 0.000059410 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.059266871 at pt 285 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26197 NET REACTION COORDINATE UP TO THIS POINT = 21.19634 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001462 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 -1.031129 0.760991 1.446891 2 6 0 -1.030953 -0.761207 1.446786 3 6 0 -1.418764 -1.351767 0.133772 4 6 0 -2.374139 -0.693712 -0.658356 5 6 0 -2.374468 0.693321 -0.658188 6 6 0 -1.419540 1.351651 0.134147 7 1 0 -1.761428 1.131810 2.219169 8 1 0 -0.020931 -1.145318 1.756951 9 1 0 -1.274398 -2.440479 0.035688 10 1 0 -2.989653 -1.257863 -1.373740 11 1 0 -2.990214 1.257331 -1.373488 12 1 0 -1.275260 2.440352 0.035995 13 1 0 -1.761459 -1.132299 2.218729 14 1 0 -0.021082 1.145305 1.756743 15 6 0 1.359240 -1.139668 -0.231144 16 6 0 0.214466 -0.711635 -1.079850 17 6 0 0.214428 0.711503 -1.080021 18 6 0 1.359027 1.139896 -0.231397 19 8 0 2.011716 0.000209 0.280365 20 1 0 -0.115948 -1.340853 -1.911236 21 1 0 -0.116516 1.340617 -1.911232 22 8 0 1.821260 2.218756 0.105437 23 8 0 1.821655 -2.218406 0.105814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522198 0.000000 3 C 2.517595 1.491028 0.000000 4 C 2.889965 2.498065 1.404723 0.000000 5 C 2.498098 2.889914 2.392270 1.387033 0.000000 6 C 1.490986 2.517576 2.703418 2.392244 1.404664 7 H 1.125725 2.171102 3.261051 3.462383 2.974436 8 H 2.179599 1.124227 2.152037 3.402241 3.840914 9 H 3.507147 2.206902 1.102613 2.177688 3.392981 10 H 3.983408 3.469660 2.179244 1.099499 2.167392 11 H 3.469712 3.983359 3.398335 2.167379 1.099502 12 H 2.206916 3.507135 3.796092 3.392936 2.177674 13 H 2.171097 1.125720 2.124300 2.974114 3.461982 14 H 1.124233 2.179610 3.289820 3.840776 3.402147 15 C 3.484562 2.944775 2.809885 3.784112 4.181243 16 C 3.178766 2.817342 2.133093 2.622757 2.975614 17 C 2.817649 3.178774 2.897877 2.975417 2.623101 18 C 2.945007 3.484609 3.749381 4.181022 3.784253 19 O 3.346412 3.346359 3.690192 4.538551 4.538711 20 H 4.065995 3.528389 2.424769 2.662316 3.287690 21 H 3.528382 4.065729 3.623096 3.287105 2.662229 22 O 3.472852 4.337570 4.821534 5.164031 4.529261 23 O 4.337472 3.472607 3.354423 4.529165 5.164233 6 7 8 9 10 6 C 0.000000 7 H 2.124272 0.000000 8 H 3.290053 2.903151 0.000000 9 H 3.796183 4.214977 2.492261 0.000000 10 H 3.398314 4.486431 4.315924 2.515386 0.000000 11 H 2.179192 3.799059 4.938523 4.313189 2.515194 12 H 1.102597 2.591310 4.170378 4.880831 4.313153 13 H 3.260736 2.264110 1.800790 2.591183 3.798692 14 H 2.151994 1.800784 2.290623 4.170213 4.938375 15 C 3.749896 4.571894 2.420212 2.949467 4.498040 16 C 2.898433 4.264501 2.879398 2.539693 3.263604 17 C 2.133974 3.868504 3.398763 3.660109 3.772374 18 C 2.810498 3.967692 3.328665 4.452566 5.095608 19 O 3.690703 4.390455 2.761193 4.100654 5.415948 20 H 3.623882 5.087426 3.674623 2.518272 2.924717 21 H 2.425195 4.450792 4.432220 4.407707 3.910999 22 O 3.354918 4.299414 4.175902 5.594321 6.117166 23 O 4.821975 5.341226 2.696830 3.104798 5.124490 11 12 13 14 15 11 H 0.000000 12 H 2.515402 0.000000 13 H 4.486000 4.214801 0.000000 14 H 4.315859 2.492204 2.903416 0.000000 15 C 5.095910 4.452920 3.967454 3.328376 0.000000 16 C 3.772668 3.660521 3.868057 3.398524 1.487959 17 C 3.264013 2.540390 4.264445 2.879389 2.336241 18 C 4.498229 2.949941 4.572026 2.420213 2.279564 19 O 5.416169 4.101003 4.390521 2.761015 1.409498 20 H 3.911667 4.408313 4.450597 4.432161 2.244852 21 H 2.924764 2.518690 5.087017 3.674411 3.339516 22 O 5.124630 3.105215 5.341483 2.696911 3.406723 23 O 6.117447 5.594620 4.299156 4.175619 1.221083 16 17 18 19 20 16 C 0.000000 17 C 1.423138 0.000000 18 C 2.336250 1.487882 0.000000 19 O 2.363687 2.363649 1.409536 0.000000 20 H 1.093751 2.238801 3.339390 3.335943 0.000000 21 H 2.238858 1.093719 2.244853 3.336040 2.681470 22 O 3.545967 2.501806 1.221087 2.233568 4.526650 23 O 2.501842 3.545948 3.406747 2.233571 2.931364 21 22 23 21 H 0.000000 22 O 2.931392 0.000000 23 O 4.526768 4.437161 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2224943 0.8830718 0.6764087 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7743796555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= 0.003137 -0.000001 -0.000241 Rot= 0.999955 0.000013 0.009512 0.000018 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6470199. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8999472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1702. Iteration 1 A*A^-1 deviation from orthogonality is 6.11D-15 for 1627 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-13 for 1333 1324. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.634753878458E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8140451. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.63D-04 Max=5.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.85D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.24D-06 Max=4.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.82D-07 Max=7.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.22D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.05D-08 Max=2.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=4.23D-08 NDo= 72 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000146875 -0.000025604 0.000158537 2 6 -0.000147730 0.000026203 0.000148415 3 6 0.011840442 0.001666066 -0.004216498 4 6 -0.002521773 0.004177110 -0.001892595 5 6 -0.002525658 -0.004181598 -0.001902440 6 6 0.011863129 -0.001668406 -0.004229201 7 1 -0.000094415 0.000165120 -0.000013354 8 1 -0.000586407 0.000092678 0.000311654 9 1 -0.000292531 -0.000142993 -0.000221225 10 1 -0.000623977 -0.000450873 0.000098282 11 1 -0.000624706 0.000450517 0.000098644 12 1 -0.000294374 0.000147164 -0.000219771 13 1 -0.000094235 -0.000165542 -0.000013247 14 1 -0.000587430 -0.000093292 0.000312318 15 6 -0.008798899 0.004268926 -0.006706491 16 6 -0.006478548 -0.007000143 0.009232474 17 6 -0.006487014 0.007001565 0.009249645 18 6 -0.008799560 -0.004271681 -0.006706484 19 8 0.003698395 0.000000854 0.002095679 20 1 0.000732744 0.000054744 -0.001038034 21 1 0.000730930 -0.000052825 -0.001041033 22 8 0.005118784 0.003758606 0.003246954 23 8 0.005119710 -0.003756597 0.003247770 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863129 RMS 0.004059005 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 = 0.000222719 at pt 36 Maximum DWI gradient std dev = 1.104532287 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25989 NET REACTION COORDINATE UP TO THIS POINT = 0.25989 # 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 -1.031704 0.761041 1.447298 2 6 0 -1.031528 -0.761258 1.447188 3 6 0 -1.402411 -1.348671 0.126524 4 6 0 -2.377191 -0.688827 -0.661029 5 6 0 -2.377518 0.688433 -0.660866 6 6 0 -1.403173 1.348556 0.126890 7 1 0 -1.764264 1.133406 2.216304 8 1 0 -0.023189 -1.144868 1.762106 9 1 0 -1.276412 -2.440722 0.033629 10 1 0 -2.998119 -1.261480 -1.365723 11 1 0 -2.998687 1.260942 -1.365469 12 1 0 -1.277275 2.440600 0.033938 13 1 0 -1.764285 -1.133897 2.215866 14 1 0 -0.023342 1.144852 1.761913 15 6 0 1.355315 -1.139565 -0.234297 16 6 0 0.202342 -0.719527 -1.068291 17 6 0 0.202298 0.719396 -1.068453 18 6 0 1.355101 1.139793 -0.234548 19 8 0 2.012059 0.000209 0.279863 20 1 0 -0.101838 -1.334360 -1.922882 21 1 0 -0.102412 1.334134 -1.922887 22 8 0 1.823671 2.218194 0.106737 23 8 0 1.824066 -2.217842 0.107114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522299 0.000000 3 C 2.516496 1.492234 0.000000 4 C 2.890933 2.502126 1.416273 0.000000 5 C 2.502168 2.890880 2.391779 1.377259 0.000000 6 C 1.492193 2.516470 2.697227 2.391747 1.416218 7 H 1.125464 2.172140 3.264785 3.460528 2.975263 8 H 2.179150 1.123868 2.149167 3.408942 3.843781 9 H 3.508508 2.208781 1.103214 2.182522 3.389154 10 H 3.983775 3.468453 2.186478 1.100035 2.164285 11 H 3.468513 3.983723 3.403559 2.164276 1.100037 12 H 2.208804 3.508499 3.792467 3.389116 2.182517 13 H 2.172133 1.125459 2.131298 2.974940 3.460135 14 H 1.123872 2.179163 3.285420 3.843648 3.408860 15 C 3.483953 2.944067 2.789080 3.783763 4.178227 16 C 3.169092 2.802109 2.097293 2.611665 2.967158 17 C 2.802410 3.169087 2.877492 2.966959 2.611999 18 C 2.944299 3.483996 3.731849 4.178006 3.783902 19 O 3.347577 3.347522 3.674452 4.541538 4.541697 20 H 4.075963 3.542618 2.427295 2.680712 3.295921 21 H 3.542622 4.075700 3.617668 3.295341 2.680622 22 O 3.474704 4.338906 4.809420 5.165992 4.536450 23 O 4.338809 3.474458 3.341555 4.536352 5.166192 6 7 8 9 10 6 C 0.000000 7 H 2.131273 0.000000 8 H 3.285643 2.903131 0.000000 9 H 3.792544 4.216214 2.497486 0.000000 10 H 3.403533 4.482052 4.318231 2.512583 0.000000 11 H 2.186431 3.790668 4.941987 4.315787 2.522422 12 H 1.103201 2.590104 4.173114 4.881322 4.315757 13 H 3.264475 2.267303 1.799287 2.589975 3.790304 14 H 2.149122 1.799281 2.289721 4.172948 4.941846 15 C 3.732353 4.572047 2.426093 2.948012 4.499708 16 C 2.878038 4.253171 2.871050 2.522588 3.259621 17 C 2.098148 3.850766 3.396821 3.658894 3.775567 18 C 2.789676 3.967008 3.332564 4.451613 5.098646 19 O 3.674949 4.392557 2.765951 4.102781 5.422333 20 H 3.618436 5.097685 3.690696 2.536059 2.950285 21 H 2.427710 4.464857 4.441948 4.410869 3.928456 22 O 3.342035 4.301199 4.178675 5.596548 6.125841 23 O 4.809850 5.343750 2.702337 3.109347 5.131992 11 12 13 14 15 11 H 0.000000 12 H 2.512607 0.000000 13 H 4.481625 4.216044 0.000000 14 H 4.318179 2.497440 2.903387 0.000000 15 C 5.098952 4.451973 3.966766 3.332283 0.000000 16 C 3.775865 3.659314 3.850327 3.396601 1.483686 17 C 3.260030 2.523281 4.253105 2.871045 2.341153 18 C 4.499903 2.948489 4.572173 2.426105 2.279358 19 O 5.422559 4.103134 4.392617 2.765780 1.412359 20 H 3.929126 4.411477 4.464656 4.441888 2.238875 21 H 2.950335 2.536481 5.097282 3.690505 3.330990 22 O 5.132140 3.109764 5.344003 2.702430 3.407375 23 O 6.126123 5.596852 4.300935 4.178395 1.224324 16 17 18 19 20 16 C 0.000000 17 C 1.438923 0.000000 18 C 2.341164 1.483605 0.000000 19 O 2.368674 2.368633 1.412397 0.000000 20 H 1.095843 2.245097 3.330852 3.331925 0.000000 21 H 2.245158 1.095814 2.238884 3.332035 2.668495 22 O 3.555222 2.501263 1.224329 2.232693 4.521900 23 O 2.501302 3.555201 3.407400 2.232696 2.934371 21 22 23 21 H 0.000000 22 O 2.934405 0.000000 23 O 4.522030 4.436036 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2243254 0.8847898 0.6771898 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8873309941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000029 0.000000 -0.000063 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6484819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 355. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 1684 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1561. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-11 for 1379 1354. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.664995215367E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8169979. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.95D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=9.42D-08 Max=1.48D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.59D-08 Max=2.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=3.20D-08 NDo= 72 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000547237 0.000086700 0.000341743 2 6 -0.000547174 -0.000087328 0.000336760 3 6 0.020297379 0.004323024 -0.009917569 4 6 -0.003388229 0.004691576 -0.003074766 5 6 -0.003386694 -0.004695095 -0.003079107 6 6 0.020302808 -0.004317289 -0.009918670 7 1 -0.000331347 0.000164006 -0.000405721 8 1 -0.000199187 0.000080679 0.000492962 9 1 -0.000086326 0.000131255 -0.000185882 10 1 -0.000930449 -0.000327479 0.001015925 11 1 -0.000930882 0.000326696 0.001016026 12 1 -0.000085391 -0.000131029 -0.000186359 13 1 -0.000330734 -0.000164280 -0.000405833 14 1 -0.000199318 -0.000080914 0.000493906 15 6 -0.002803109 0.000024386 -0.002121579 16 6 -0.015949429 -0.009090294 0.014309143 17 6 -0.015949985 0.009087641 0.014311145 18 6 -0.002803603 -0.000024387 -0.002120824 19 8 -0.000549226 -0.000000009 -0.001838672 20 1 0.001461818 0.000913863 -0.000790163 21 1 0.001461730 -0.000912969 -0.000791297 22 8 0.002747119 -0.001026919 0.001259323 23 8 0.002747467 0.001028167 0.001259508 ------------------------------------------------------------------- Cartesian Forces: Max 0.020302808 RMS 0.005760794 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 = 0.000006186 at pt 73 Maximum DWI gradient std dev = 0.048554726 at pt 41 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26152 NET REACTION COORDINATE UP TO THIS POINT = 0.52141 # 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 -1.032143 0.761105 1.447492 2 6 0 -1.031967 -0.761323 1.447378 3 6 0 -1.385956 -1.345028 0.118283 4 6 0 -2.379823 -0.685057 -0.663452 5 6 0 -2.380148 0.684660 -0.663292 6 6 0 -1.386714 1.344917 0.118649 7 1 0 -1.767776 1.135003 2.212018 8 1 0 -0.024628 -1.144126 1.766819 9 1 0 -1.276750 -2.439895 0.031948 10 1 0 -3.007542 -1.264834 -1.355776 11 1 0 -3.008114 1.264287 -1.355522 12 1 0 -1.277601 2.439773 0.032250 13 1 0 -1.767790 -1.135496 2.211580 14 1 0 -0.024781 1.144108 1.766636 15 6 0 1.353674 -1.139824 -0.235467 16 6 0 0.189155 -0.726478 -1.056520 17 6 0 0.189111 0.726345 -1.056681 18 6 0 1.353459 1.140052 -0.235717 19 8 0 2.011417 0.000209 0.278449 20 1 0 -0.088924 -1.326626 -1.931694 21 1 0 -0.089497 1.326408 -1.931709 22 8 0 1.825185 2.217280 0.107355 23 8 0 1.825580 -2.216927 0.107732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522428 0.000000 3 C 2.515507 1.494160 0.000000 4 C 2.892008 2.505621 1.426339 0.000000 5 C 2.505668 2.891953 2.391425 1.369717 0.000000 6 C 1.494116 2.515475 2.689945 2.391390 1.426283 7 H 1.124925 2.173049 3.268037 3.457680 2.974092 8 H 2.178752 1.123971 2.147382 3.415246 3.846866 9 H 3.508560 2.209291 1.103681 2.186277 3.385807 10 H 3.983082 3.466136 2.192903 1.099766 2.161871 11 H 3.466200 3.983027 3.407642 2.161864 1.099769 12 H 2.209318 3.508552 3.787329 3.385773 2.186278 13 H 2.173040 1.124921 2.138129 2.973767 3.457289 14 H 1.123976 2.178764 3.281107 3.846738 3.415172 15 C 3.483964 2.943894 2.769986 3.785365 4.177704 16 C 3.158251 2.786012 2.060034 2.599205 2.957577 17 C 2.786315 3.158243 2.855164 2.957381 2.599535 18 C 2.944128 3.484005 3.715553 4.177485 3.785502 19 O 3.347967 3.347911 3.657521 4.543100 4.543258 20 H 4.082546 3.553453 2.425910 2.695972 3.302094 21 H 3.553469 4.082290 3.608301 3.301523 2.695886 22 O 3.475735 4.339476 4.795997 5.167185 4.541767 23 O 4.339379 3.475487 3.327805 4.541670 5.167382 6 7 8 9 10 6 C 0.000000 7 H 2.138100 0.000000 8 H 3.281323 2.903652 0.000000 9 H 3.787401 4.215887 2.501321 0.000000 10 H 3.407611 4.474974 4.320064 2.510416 0.000000 11 H 2.192857 3.779219 4.944761 4.317830 2.529121 12 H 1.103666 2.587294 4.174087 4.879668 4.317804 13 H 3.267726 2.270499 1.799028 2.587155 3.778855 14 H 2.147335 1.799022 2.288234 4.173924 4.944626 15 C 3.716055 4.572578 2.430820 2.946323 4.504546 16 C 2.855707 4.240052 2.862059 2.503884 3.255496 17 C 2.060887 3.831554 3.393597 3.654987 3.777941 18 C 2.770576 3.966553 3.335678 4.450355 5.104542 19 O 3.658014 4.394172 2.769518 4.102061 5.427797 20 H 3.609059 5.103775 3.703572 2.550723 2.975539 21 H 2.426330 4.474788 4.448242 4.410278 3.944771 22 O 3.328279 4.302360 4.180273 5.596156 6.133606 23 O 4.796424 5.345621 2.706796 3.111255 5.138814 11 12 13 14 15 11 H 0.000000 12 H 2.510449 0.000000 13 H 4.474549 4.215722 0.000000 14 H 4.320022 2.501280 2.903903 0.000000 15 C 5.104848 4.450707 3.966308 3.335401 0.000000 16 C 3.778238 3.655399 3.831111 3.393387 1.483606 17 C 3.255908 2.504566 4.239982 2.862061 2.348018 18 C 4.504745 2.946787 4.572699 2.430839 2.279877 19 O 5.428025 4.102405 4.394227 2.769352 1.412944 20 H 3.945438 4.410872 4.474578 4.448178 2.234541 21 H 2.975596 2.551138 5.103379 3.703400 3.322993 22 O 5.138968 3.111659 5.345872 2.706896 3.407345 23 O 6.133887 5.596453 4.302090 4.179995 1.225003 16 17 18 19 20 16 C 0.000000 17 C 1.452823 0.000000 18 C 2.348033 1.483524 0.000000 19 O 2.372942 2.372898 1.412982 0.000000 20 H 1.097012 2.248920 3.322847 3.325155 0.000000 21 H 2.248987 1.096983 2.234556 3.325273 2.653034 22 O 3.563273 2.500921 1.225007 2.231448 4.514511 23 O 2.500961 3.563249 3.407370 2.231451 2.935511 21 22 23 21 H 0.000000 22 O 2.935548 0.000000 23 O 4.514650 4.434208 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2267312 0.8867823 0.6780933 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0876345318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000035 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6470271. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8999472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 320. Iteration 1 A*A^-1 deviation from orthogonality is 9.09D-15 for 1369 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1043. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-12 for 1512 1484. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.708899190639E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8140491. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.98D-05 Max=7.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=1.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=6.49D-08 Max=9.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=9.95D-09 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=2.48D-08 NDo= 72 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000516564 0.000112881 0.000055423 2 6 -0.000515793 -0.000114112 0.000050661 3 6 0.027243414 0.006598339 -0.014603214 4 6 -0.003882854 0.005035448 -0.003656845 5 6 -0.003880204 -0.005039130 -0.003659006 6 6 0.027238540 -0.006587214 -0.014596473 7 1 -0.000523852 0.000225819 -0.000707590 8 1 -0.000184928 0.000120671 0.000640471 9 1 0.000081052 0.000242444 -0.000244246 10 1 -0.001338283 -0.000429623 0.001538152 11 1 -0.001338646 0.000428478 0.001538193 12 1 0.000083346 -0.000242412 -0.000245612 13 1 -0.000523197 -0.000226228 -0.000708093 14 1 -0.000184892 -0.000120928 0.000641383 15 6 -0.001659154 -0.000419694 -0.000678776 16 6 -0.022442364 -0.010679710 0.019764024 17 6 -0.022436046 0.010673291 0.019757201 18 6 -0.001658948 0.000419775 -0.000678277 19 8 -0.001947545 -0.000000126 -0.003793629 20 1 0.001769693 0.001256654 -0.000855410 21 1 0.001770172 -0.001255789 -0.000857003 22 8 0.002423246 -0.001908199 0.000649391 23 8 0.002423807 0.001909362 0.000649275 ------------------------------------------------------------------- Cartesian Forces: Max 0.027243414 RMS 0.007791482 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 = 0.000008571 at pt 28 Maximum DWI gradient std dev = 0.008424665 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26186 NET REACTION COORDINATE UP TO THIS POINT = 0.78327 # 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 -1.032387 0.761157 1.447370 2 6 0 -1.032211 -0.761375 1.447254 3 6 0 -1.369590 -1.340948 0.109340 4 6 0 -2.382039 -0.682141 -0.665534 5 6 0 -2.382362 0.681742 -0.665376 6 6 0 -1.370352 1.340845 0.109710 7 1 0 -1.771724 1.136697 2.206615 8 1 0 -0.025931 -1.143300 1.771406 9 1 0 -1.275730 -2.438342 0.030065 10 1 0 -3.017483 -1.268176 -1.344781 11 1 0 -3.018058 1.267620 -1.344527 12 1 0 -1.276564 2.438221 0.030357 13 1 0 -1.771734 -1.137194 2.206172 14 1 0 -0.026083 1.143280 1.771228 15 6 0 1.352687 -1.139997 -0.235662 16 6 0 0.175653 -0.732598 -1.044404 17 6 0 0.175613 0.732460 -1.044571 18 6 0 1.352472 1.140224 -0.235912 19 8 0 2.010566 0.000209 0.276664 20 1 0 -0.077359 -1.318451 -1.938282 21 1 0 -0.077929 1.318237 -1.938309 22 8 0 1.826211 2.216491 0.107562 23 8 0 1.826607 -2.216137 0.107939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522533 0.000000 3 C 2.514533 1.496577 0.000000 4 C 2.892928 2.508423 1.435099 0.000000 5 C 2.508472 2.892870 2.391060 1.363883 0.000000 6 C 1.496526 2.514496 2.681793 2.391022 1.435040 7 H 1.124323 2.173980 3.270933 3.453968 2.971227 8 H 2.178281 1.124073 2.146380 3.420905 3.849864 9 H 3.507815 2.209059 1.104250 2.189068 3.382779 10 H 3.981821 3.463179 2.198935 1.099364 2.160358 11 H 3.463247 3.981765 3.411129 2.160352 1.099367 12 H 2.209093 3.507809 3.781139 3.382750 2.189076 13 H 2.173971 1.124318 2.144747 2.970899 3.453575 14 H 1.124078 2.178294 3.276931 3.849740 3.420834 15 C 3.483613 2.943347 2.751399 3.787162 4.177796 16 C 3.146364 2.769137 2.022126 2.586092 2.947450 17 C 2.769451 3.146358 2.831639 2.947261 2.586426 18 C 2.943584 3.483653 3.699330 4.177578 3.787299 19 O 3.348008 3.347951 3.640351 4.544042 4.544199 20 H 4.086501 3.561450 2.421389 2.708565 3.306675 21 H 3.561481 4.086254 3.596181 3.306114 2.708487 22 O 3.476301 4.339705 4.782104 5.168086 4.545875 23 O 4.339609 3.476051 3.313854 4.545778 5.168282 6 7 8 9 10 6 C 0.000000 7 H 2.144711 0.000000 8 H 3.277144 2.904408 0.000000 9 H 3.781210 4.214770 2.504276 0.000000 10 H 3.411095 4.466289 4.321527 2.508624 0.000000 11 H 2.198886 3.765779 4.947160 4.319649 2.535796 12 H 1.104232 2.583649 4.174042 4.876563 4.319627 13 H 3.270616 2.273891 1.799135 2.583495 3.765410 14 H 2.146330 1.799130 2.286580 4.173881 4.947030 15 C 3.699837 4.572744 2.434936 2.943617 4.510538 16 C 2.832186 4.225596 2.852735 2.484061 3.251644 17 C 2.022994 3.811265 3.389515 3.649003 3.780017 18 C 2.751995 3.965671 3.338233 4.447957 5.111408 19 O 3.640849 4.395683 2.772937 4.099644 5.433154 20 H 3.596937 5.106740 3.714176 2.562155 2.999850 21 H 2.421828 4.481327 4.452398 4.406939 3.960150 22 O 3.314329 4.303152 4.181746 5.594239 6.141138 23 O 4.782538 5.347329 2.711088 3.111258 5.145311 11 12 13 14 15 11 H 0.000000 12 H 2.508667 0.000000 13 H 4.465861 4.214612 0.000000 14 H 4.321493 2.504237 2.904657 0.000000 15 C 5.111713 4.448299 3.965420 3.337958 0.000000 16 C 3.780308 3.649402 3.810808 3.389307 1.485075 17 C 3.252061 2.484736 4.225528 2.852749 2.354979 18 C 4.510741 2.944066 4.572862 2.434960 2.280221 19 O 5.433383 4.099975 4.395733 2.772773 1.412569 20 H 3.960810 4.407518 4.481100 4.452326 2.230648 21 H 2.999916 2.562564 5.106352 3.714022 3.314903 22 O 5.145470 3.111646 5.347576 2.711191 3.407056 23 O 6.141416 5.594528 4.302877 4.181468 1.225047 16 17 18 19 20 16 C 0.000000 17 C 1.465057 0.000000 18 C 2.355000 1.484991 0.000000 19 O 2.376791 2.376742 1.412607 0.000000 20 H 1.098297 2.251432 3.314749 3.317270 0.000000 21 H 2.251509 1.098265 2.230670 3.317395 2.636688 22 O 3.570503 2.500846 1.225052 2.230356 4.506092 23 O 2.500886 3.570473 3.407081 2.230359 2.935634 21 22 23 21 H 0.000000 22 O 2.935676 0.000000 23 O 4.506238 4.432628 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2295038 0.8890172 0.6790675 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3411629105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000052 0.000000 0.000034 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6452199. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8947587. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1617. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 1634 266. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 43. Iteration 1 A^-1*A deviation from orthogonality is 9.09D-09 for 1367 1364. Iteration 2 A*A^-1 deviation from unit magnitude is 5.33D-15 for 573. Iteration 2 A*A^-1 deviation from orthogonality is 6.36D-15 for 1296 516. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 1029. Iteration 2 A^-1*A deviation from orthogonality is 5.92D-16 for 265 215. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.764543726299E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8103761. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=9.27D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.15D-03 Max=2.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.51D-04 Max=4.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.69D-05 Max=6.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.39D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.65D-07 Max=2.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=5.00D-08 Max=3.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.36D-09 Max=7.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000344076 0.000098513 -0.000535533 2 6 -0.000342461 -0.000099952 -0.000542034 3 6 0.032551770 0.008485640 -0.018496014 4 6 -0.004015228 0.004812820 -0.003835811 5 6 -0.004013626 -0.004816866 -0.003836966 6 6 0.032540429 -0.008469670 -0.018483741 7 1 -0.000680056 0.000291352 -0.000989880 8 1 -0.000233672 0.000138955 0.000784082 9 1 0.000224459 0.000343882 -0.000334795 10 1 -0.001636505 -0.000536909 0.001935434 11 1 -0.001637006 0.000535475 0.001935476 12 1 0.000227074 -0.000343522 -0.000336322 13 1 -0.000679434 -0.000291986 -0.000990937 14 1 -0.000233529 -0.000139303 0.000784934 15 6 -0.001993319 -0.000340863 0.000060282 16 6 -0.027210456 -0.011687021 0.024351401 17 6 -0.027199211 0.011677517 0.024338265 18 6 -0.001992043 0.000340390 0.000060075 19 8 -0.002195554 -0.000000076 -0.004982543 20 1 0.001845777 0.001500642 -0.000762746 21 1 0.001846764 -0.001499959 -0.000765059 22 8 0.002584395 -0.002054013 0.000321332 23 8 0.002585509 0.002054953 0.000321099 ------------------------------------------------------------------- Cartesian Forces: Max 0.032551770 RMS 0.009390178 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 = 0.000006839 at pt 45 Maximum DWI gradient std dev = 0.005632758 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26191 NET REACTION COORDINATE UP TO THIS POINT = 1.04519 # 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 -1.032495 0.761194 1.446945 2 6 0 -1.032318 -0.761413 1.446825 3 6 0 -1.353367 -1.336604 0.099939 4 6 0 -2.383905 -0.679882 -0.667322 5 6 0 -2.384228 0.679481 -0.667164 6 6 0 -1.354135 1.336509 0.100317 7 1 0 -1.775948 1.138488 2.200380 8 1 0 -0.027338 -1.142533 1.776106 9 1 0 -1.274035 -2.436342 0.027921 10 1 0 -3.027394 -1.271567 -1.333272 11 1 0 -3.027972 1.271003 -1.333018 12 1 0 -1.274855 2.436223 0.028205 13 1 0 -1.775954 -1.138989 2.199929 14 1 0 -0.027489 1.142511 1.775933 15 6 0 1.351632 -1.140136 -0.235449 16 6 0 0.162050 -0.738159 -1.032053 17 6 0 0.162017 0.738016 -1.032227 18 6 0 1.351419 1.140363 -0.235699 19 8 0 2.009787 0.000209 0.274730 20 1 0 -0.067408 -1.310087 -1.942897 21 1 0 -0.067972 1.309877 -1.942938 22 8 0 1.827150 2.215749 0.107615 23 8 0 1.827546 -2.215395 0.107992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522607 0.000000 3 C 2.513591 1.499339 0.000000 4 C 2.893637 2.510588 1.442908 0.000000 5 C 2.510640 2.893577 2.390757 1.359363 0.000000 6 C 1.499282 2.513549 2.673114 2.390717 1.442846 7 H 1.123716 2.174962 3.273608 3.449609 2.967069 8 H 2.177812 1.124127 2.146055 3.426046 3.852821 9 H 3.506595 2.208416 1.104945 2.190964 3.379944 10 H 3.980119 3.459700 2.204698 1.098935 2.159618 11 H 3.459772 3.980060 3.414276 2.159612 1.098938 12 H 2.208457 3.506592 3.774326 3.379920 2.190979 13 H 2.174951 1.123710 2.151184 2.966735 3.449211 14 H 1.124132 2.177825 3.273059 3.852701 3.425979 15 C 3.482753 2.942226 2.732783 3.788480 4.177803 16 C 3.133756 2.751707 1.983943 2.572608 2.937070 17 C 2.752033 3.133755 2.807532 2.936887 2.572948 18 C 2.942466 3.482792 3.682918 4.177587 3.788618 19 O 3.347935 3.347876 3.623317 4.544723 4.544881 20 H 4.088108 3.566834 2.414036 2.718530 3.309612 21 H 3.566884 4.087872 3.581822 3.309060 2.718463 22 O 3.476651 4.339762 4.768119 5.168964 4.549297 23 O 4.339667 3.476400 3.300082 4.549201 5.169160 6 7 8 9 10 6 C 0.000000 7 H 2.151140 0.000000 8 H 3.273272 2.905288 0.000000 9 H 3.774396 4.213182 2.506860 0.000000 10 H 3.414240 4.456588 4.322640 2.506754 0.000000 11 H 2.204647 3.751003 4.949304 4.321210 2.542569 12 H 1.104923 2.579449 4.173601 4.872565 4.321194 13 H 3.273285 2.277477 1.799249 2.579277 3.750626 14 H 2.146000 1.799244 2.285044 4.173441 4.949177 15 C 3.683434 4.572434 2.438836 2.940007 4.516454 16 C 2.808082 4.210257 2.843439 2.463678 3.247740 17 C 1.984834 3.790228 3.385122 3.641800 3.781718 18 C 2.733386 3.964203 3.340651 4.444696 5.118210 19 O 3.623823 4.397226 2.776665 4.096484 5.438407 20 H 3.582577 5.106992 3.722991 2.570704 3.022357 21 H 2.414501 4.484823 4.455025 4.401480 3.974131 22 O 3.300559 4.303774 4.183425 5.591569 6.148506 23 O 4.768561 5.348999 2.715554 3.110471 5.151553 11 12 13 14 15 11 H 0.000000 12 H 2.506808 0.000000 13 H 4.456156 4.213031 0.000000 14 H 4.322613 2.506824 2.905537 0.000000 15 C 5.118513 4.445030 3.963946 3.340376 0.000000 16 C 3.782004 3.642189 3.789754 3.384912 1.487033 17 C 3.248166 2.464350 4.210191 2.843464 2.361672 18 C 4.516662 2.940444 4.572548 2.438864 2.280500 19 O 5.438638 4.096805 4.397272 2.776501 1.412033 20 H 3.974785 4.402046 4.484575 4.454944 2.226643 21 H 3.022435 2.571113 5.106613 3.722855 3.306563 22 O 5.151716 3.110844 5.349243 2.715660 3.406725 23 O 6.148783 5.591852 4.303494 4.183147 1.225001 16 17 18 19 20 16 C 0.000000 17 C 1.476175 0.000000 18 C 2.361699 1.486948 0.000000 19 O 2.380546 2.380493 1.412069 0.000000 20 H 1.099723 2.253149 3.306403 3.309001 0.000000 21 H 2.253236 1.099688 2.226672 3.309133 2.619964 22 O 3.577285 2.501120 1.225006 2.229328 4.497274 23 O 2.501161 3.577251 3.406749 2.229331 2.935401 21 22 23 21 H 0.000000 22 O 2.935449 0.000000 23 O 4.497426 4.431144 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2325272 0.8914059 0.6800766 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6269866153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000078 0.000000 0.000063 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6448577. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8937228. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 152. Iteration 1 A*A^-1 deviation from orthogonality is 6.00D-15 for 1699 152. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1026. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-12 for 1582 1581. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.829245696595E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8096420. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=9.42D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.15D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.47D-04 Max=3.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.49D-05 Max=4.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.10D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=2.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=4.41D-08 Max=3.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.45D-09 Max=4.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000091723 0.000077251 -0.001306601 2 6 -0.000089253 -0.000078707 -0.001314929 3 6 0.036521733 0.010127133 -0.021820634 4 6 -0.003806380 0.004253042 -0.003713906 5 6 -0.003806182 -0.004257251 -0.003714093 6 6 0.036505952 -0.010107202 -0.021804433 7 1 -0.000820962 0.000345389 -0.001271626 8 1 -0.000286228 0.000139463 0.000906465 9 1 0.000378440 0.000453095 -0.000432767 10 1 -0.001835163 -0.000620230 0.002263279 11 1 -0.001835854 0.000618540 0.002263363 12 1 0.000381018 -0.000452446 -0.000434216 13 1 -0.000820368 -0.000346248 -0.001273212 14 1 -0.000285992 -0.000139916 0.000907292 15 6 -0.002543086 -0.000308051 0.000901404 16 6 -0.030913304 -0.012048334 0.028102641 17 6 -0.030898601 0.012036525 0.028084521 18 6 -0.002540872 0.000307000 0.000900528 19 8 -0.002230119 -0.000000065 -0.006056901 20 1 0.001757280 0.001684641 -0.000550240 21 1 0.001758788 -0.001684280 -0.000553087 22 8 0.002749615 -0.002208181 -0.000041276 23 8 0.002751263 0.002208831 -0.000041573 ------------------------------------------------------------------- Cartesian Forces: Max 0.036521733 RMS 0.010643900 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 = 0.000005027 at pt 45 Maximum DWI gradient std dev = 0.004069862 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26192 NET REACTION COORDINATE UP TO THIS POINT = 1.30711 # 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 -1.032475 0.761219 1.446213 2 6 0 -1.032296 -0.761438 1.446089 3 6 0 -1.337305 -1.332043 0.090170 4 6 0 -2.385441 -0.678141 -0.668835 5 6 0 -2.385765 0.677738 -0.668676 6 6 0 -1.338081 1.331957 0.090555 7 1 0 -1.780420 1.140342 2.193367 8 1 0 -0.028872 -1.141874 1.780902 9 1 0 -1.271731 -2.433958 0.025492 10 1 0 -3.037099 -1.274974 -1.321391 11 1 0 -3.037681 1.274401 -1.321136 12 1 0 -1.272538 2.433842 0.025768 13 1 0 -1.780423 -1.140848 2.192908 14 1 0 -0.029022 1.141849 1.780733 15 6 0 1.350426 -1.140257 -0.234886 16 6 0 0.148413 -0.743229 -1.019498 17 6 0 0.148386 0.743080 -1.019680 18 6 0 1.350214 1.140484 -0.235137 19 8 0 2.009092 0.000209 0.272662 20 1 0 -0.059136 -1.301672 -1.945675 21 1 0 -0.059691 1.301463 -1.945732 22 8 0 1.828043 2.215030 0.107544 23 8 0 1.828440 -2.214676 0.107921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522657 0.000000 3 C 2.512671 1.502377 0.000000 4 C 2.894080 2.512139 1.449919 0.000000 5 C 2.512194 2.894017 2.390467 1.355879 0.000000 6 C 1.502313 2.512624 2.664000 2.390425 1.449854 7 H 1.123119 2.175979 3.276046 3.444581 2.961713 8 H 2.177383 1.124140 2.146331 3.430696 3.855692 9 H 3.504974 2.207430 1.105758 2.192107 3.377217 10 H 3.977967 3.455705 2.210217 1.098497 2.159481 11 H 3.455781 3.977906 3.417106 2.159475 1.098501 12 H 2.207479 3.504974 3.766992 3.377198 2.192129 13 H 2.175968 1.123113 2.157409 2.961371 3.444177 14 H 1.124145 2.177395 3.269518 3.855575 3.430633 15 C 3.481368 2.940501 2.714101 3.789270 4.177608 16 C 3.120510 2.733774 1.945616 2.558831 2.926479 17 C 2.734116 3.120513 2.783017 2.926302 2.559179 18 C 2.940746 3.481405 3.666329 4.177393 3.789410 19 O 3.347759 3.347698 3.606463 4.545162 4.545320 20 H 4.087519 3.569728 2.404019 2.725951 3.310890 21 H 3.569798 4.087293 3.565466 3.310349 2.725898 22 O 3.476804 4.339655 4.754099 5.169783 4.552138 23 O 4.339563 3.476551 3.286533 4.552042 5.169979 6 7 8 9 10 6 C 0.000000 7 H 2.157360 0.000000 8 H 3.269731 2.906296 0.000000 9 H 3.767061 4.211184 2.509112 0.000000 10 H 3.417066 4.445956 4.323351 2.504767 0.000000 11 H 2.210163 3.735025 4.951156 4.322489 2.549375 12 H 1.105732 2.574795 4.172882 4.867800 4.322480 13 H 3.275716 2.281190 1.799355 2.574606 3.734638 14 H 2.146271 1.799351 2.283723 4.172720 4.951033 15 C 3.666855 4.571624 2.442513 2.935501 4.522059 16 C 2.783573 4.194131 2.834182 2.442821 3.243667 17 C 1.946531 3.768525 3.380493 3.633550 3.782973 18 C 2.714713 3.962133 3.342970 4.440625 5.124734 19 O 3.606977 4.398797 2.780727 4.092684 5.443449 20 H 3.566222 5.104697 3.730124 2.576423 3.042812 21 H 2.404511 4.485422 4.456303 4.394102 3.986576 22 O 3.287012 4.304256 4.185339 5.588239 6.155614 23 O 4.754552 5.350617 2.720180 3.109009 5.157464 11 12 13 14 15 11 H 0.000000 12 H 2.504832 0.000000 13 H 4.445517 4.211039 0.000000 14 H 4.323330 2.509079 2.906544 0.000000 15 C 5.125036 4.440954 3.961869 3.342695 0.000000 16 C 3.783254 3.633932 3.768031 3.380280 1.489323 17 C 3.244102 2.443494 4.194068 2.834220 2.368071 18 C 4.522272 2.935929 4.571735 2.442545 2.280740 19 O 5.443682 4.092998 4.398839 2.780564 1.411420 20 H 3.987221 4.394656 4.485149 4.456212 2.222548 21 H 3.042906 2.576838 5.104325 3.730007 3.298093 22 O 5.157633 3.109369 5.350858 2.720288 3.406365 23 O 6.155891 5.588518 4.303971 4.185060 1.224904 16 17 18 19 20 16 C 0.000000 17 C 1.486309 0.000000 18 C 2.368105 1.489237 0.000000 19 O 2.384220 2.384163 1.411456 0.000000 20 H 1.101245 2.254228 3.297928 3.300527 0.000000 21 H 2.254325 1.101208 2.222584 3.300666 2.603135 22 O 3.583668 2.501703 1.224908 2.228335 4.488245 23 O 2.501743 3.583628 3.406389 2.228338 2.934923 21 22 23 21 H 0.000000 22 O 2.934976 0.000000 23 O 4.488403 4.429706 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2357888 0.8939368 0.6811198 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9429692452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000102 0.000000 0.000087 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6427039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8875200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 133. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 1608 206. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 790. Iteration 1 A^-1*A deviation from orthogonality is 4.32D-13 for 1717 1666. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.901128957717E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8052543. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.15D-03 Max=1.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.43D-04 Max=3.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.33D-05 Max=4.46D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.83D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=2.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=4.00D-08 Max=3.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.09D-09 Max=3.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000201214 0.000053446 -0.002186103 2 6 0.000204448 -0.000054826 -0.002196040 3 6 0.039559701 0.011550515 -0.024652351 4 6 -0.003404919 0.003617051 -0.003424393 5 6 -0.003406129 -0.003621294 -0.003423627 6 6 0.039541977 -0.011527818 -0.024634195 7 1 -0.000946536 0.000387964 -0.001545811 8 1 -0.000340048 0.000125966 0.001006159 9 1 0.000536249 0.000558667 -0.000533985 10 1 -0.001957032 -0.000683323 0.002537006 11 1 -0.001957940 0.000681412 0.002537159 12 1 0.000538628 -0.000557756 -0.000535260 13 1 -0.000945942 -0.000389022 -0.001547858 14 1 -0.000339734 -0.000126527 0.001007003 15 6 -0.003222229 -0.000281053 0.001790122 16 6 -0.033819771 -0.012052218 0.031248321 17 6 -0.033803557 0.012039112 0.031227077 18 6 -0.003219355 0.000279462 0.001788691 19 8 -0.002161869 -0.000000098 -0.007052450 20 1 0.001567577 0.001817629 -0.000278754 21 1 0.001569494 -0.001817613 -0.000281951 22 8 0.002901820 -0.002354877 -0.000424224 23 8 0.002903954 0.002355200 -0.000424537 ------------------------------------------------------------------- Cartesian Forces: Max 0.039559701 RMS 0.011655884 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 = 0.000003653 at pt 33 Maximum DWI gradient std dev = 0.003008743 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26193 NET REACTION COORDINATE UP TO THIS POINT = 1.56905 # 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 -1.032339 0.761232 1.445181 2 6 0 -1.032159 -0.761452 1.445053 3 6 0 -1.321413 -1.327308 0.080114 4 6 0 -2.386679 -0.676793 -0.670099 5 6 0 -2.387004 0.676389 -0.669940 6 6 0 -1.322195 1.327232 0.080505 7 1 0 -1.785103 1.142230 2.185640 8 1 0 -0.030539 -1.141350 1.785753 9 1 0 -1.268881 -2.431255 0.022778 10 1 0 -3.046490 -1.278374 -1.309226 11 1 0 -3.047077 1.277792 -1.308970 12 1 0 -1.269678 2.431144 0.023050 13 1 0 -1.785103 -1.142741 2.185170 14 1 0 -0.030687 1.141323 1.785588 15 6 0 1.349034 -1.140361 -0.234017 16 6 0 0.134791 -0.747880 -1.006766 17 6 0 0.134771 0.747726 -1.006956 18 6 0 1.348822 1.140587 -0.234268 19 8 0 2.008478 0.000209 0.270468 20 1 0 -0.052476 -1.293299 -1.946819 21 1 0 -0.053022 1.293089 -1.946891 22 8 0 1.828910 2.214322 0.107364 23 8 0 1.829307 -2.213968 0.107741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522684 0.000000 3 C 2.511767 1.505630 0.000000 4 C 2.894230 2.513118 1.456290 0.000000 5 C 2.513176 2.894165 2.390160 1.353182 0.000000 6 C 1.505560 2.511715 2.654540 2.390115 1.456222 7 H 1.122538 2.177017 3.278242 3.438894 2.955272 8 H 2.177019 1.124118 2.147124 3.434883 3.858436 9 H 3.503021 2.206161 1.106682 2.192644 3.374538 10 H 3.975369 3.451202 2.215525 1.098058 2.159793 11 H 3.451282 3.975306 3.419651 2.159788 1.098062 12 H 2.206217 3.503024 3.759241 3.374525 2.192674 13 H 2.177005 1.122533 2.163409 2.954922 3.438484 14 H 1.124123 2.177031 3.266306 3.858322 3.434823 15 C 3.479468 2.938184 2.695350 3.789540 4.177150 16 C 3.106711 2.715395 1.907242 2.544840 2.915723 17 C 2.715751 3.106718 2.758253 2.915551 2.545194 18 C 2.938433 3.479503 3.649589 4.176936 3.789682 19 O 3.347488 3.347424 3.589806 4.545372 4.545530 20 H 4.084959 3.570355 2.391613 2.731043 3.310605 21 H 3.570446 4.084744 3.547399 3.310074 2.731005 22 O 3.476776 4.339396 4.740086 5.170512 4.554489 23 O 4.339307 3.476520 3.273219 4.554392 5.170709 6 7 8 9 10 6 C 0.000000 7 H 2.163354 0.000000 8 H 3.266518 2.907429 0.000000 9 H 3.759308 4.208831 2.511060 0.000000 10 H 3.419609 4.434469 4.323613 2.502651 0.000000 11 H 2.215469 3.717964 4.952682 4.323490 2.556166 12 H 1.106653 2.569778 4.171966 4.862399 4.323487 13 H 3.277905 2.284971 1.799453 2.569571 3.717566 14 H 2.147059 1.799449 2.282673 4.171803 4.952563 15 C 3.650123 4.570314 2.445954 2.930158 4.527223 16 C 2.758814 4.177315 2.824945 2.421571 3.239360 17 C 1.908180 3.746228 3.375672 3.624432 3.783764 18 C 2.695970 3.959475 3.345200 4.435820 5.130856 19 O 3.590328 4.400381 2.785109 4.088330 5.448202 20 H 3.548156 5.100100 3.735728 2.579515 3.061187 21 H 2.392133 4.483378 4.456415 4.385048 3.997485 22 O 3.273700 4.304614 4.187490 5.584339 6.162400 23 O 4.740549 5.352167 2.724933 3.106960 5.162996 11 12 13 14 15 11 H 0.000000 12 H 2.502727 0.000000 13 H 4.434024 4.208691 0.000000 14 H 4.323600 2.511031 2.907678 0.000000 15 C 5.131157 4.436144 3.959203 3.344924 0.000000 16 C 3.784040 3.624809 3.745713 3.375457 1.491834 17 C 3.239805 2.422247 4.177254 2.824995 2.374183 18 C 4.527443 2.930579 4.570422 2.445990 2.280948 19 O 5.448438 4.088638 4.400418 2.784946 1.410769 20 H 3.998124 4.385594 4.483079 4.456313 2.218403 21 H 3.061297 2.579939 5.099735 3.735630 3.289586 22 O 5.163171 3.107308 5.352405 2.725044 3.405983 23 O 6.162676 5.584617 4.304324 4.187210 1.224783 16 17 18 19 20 16 C 0.000000 17 C 1.495606 0.000000 18 C 2.374222 1.491747 0.000000 19 O 2.387816 2.387755 1.410803 0.000000 20 H 1.102838 2.254814 3.289418 3.291968 0.000000 21 H 2.254920 1.102798 2.218446 3.292112 2.586388 22 O 3.589702 2.502543 1.224787 2.227363 4.479139 23 O 2.502584 3.589657 3.406006 2.227367 2.934273 21 22 23 21 H 0.000000 22 O 2.934332 0.000000 23 O 4.479300 4.428291 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2392685 0.8965972 0.6821948 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2866735678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000124 0.000000 0.000106 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6394763. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8782563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 7.11D-15 for 1339 288. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 596. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-13 for 1708 1656. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.978854841880E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7986959. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.14D-03 Max=1.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.39D-04 Max=3.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.21D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.03D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.73D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.67D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=3.72D-08 Max=3.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.99D-09 Max=4.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000507073 0.000028727 -0.003116897 2 6 0.000510904 -0.000029987 -0.003128019 3 6 0.041896722 0.012757029 -0.027025616 4 6 -0.002909285 0.003023244 -0.003052820 5 6 -0.002911703 -0.003027460 -0.003051151 6 6 0.041880777 -0.012733302 -0.027008333 7 1 -0.001056683 0.000420298 -0.001807067 8 1 -0.000393697 0.000102326 0.001084429 9 1 0.000689637 0.000655195 -0.000634624 10 1 -0.002021698 -0.000731456 0.002768185 11 1 -0.002022824 0.000729358 0.002768438 12 1 0.000691772 -0.000654098 -0.000635707 13 1 -0.001056056 -0.000421508 -0.001809455 14 1 -0.000393323 -0.000102994 0.001085335 15 6 -0.003969568 -0.000250894 0.002679861 16 6 -0.036081160 -0.011879651 0.033908232 17 6 -0.036066470 0.011866797 0.033886637 18 6 -0.003966411 0.000248851 0.002678063 19 8 -0.002048878 -0.000000146 -0.007979208 20 1 0.001326088 0.001910828 0.000011757 21 1 0.001328233 -0.001911142 0.000008428 22 8 0.003032001 -0.002488685 -0.000815091 23 8 0.003034549 0.002488671 -0.000815378 ------------------------------------------------------------------- Cartesian Forces: Max 0.041896722 RMS 0.012479771 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 = 0.000003097 at pt 19 Maximum DWI gradient std dev = 0.002281007 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26194 NET REACTION COORDINATE UP TO THIS POINT = 1.83099 # 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 -1.032098 0.761236 1.443865 2 6 0 -1.031917 -0.761456 1.443733 3 6 0 -1.305690 -1.322441 0.069841 4 6 0 -2.387653 -0.675740 -0.671145 5 6 0 -2.387978 0.675334 -0.670985 6 6 0 -1.306477 1.322373 0.070239 7 1 0 -1.789967 1.144132 2.177253 8 1 0 -0.032340 -1.140976 1.790628 9 1 0 -1.265548 -2.428293 0.019790 10 1 0 -3.055521 -1.281759 -1.296818 11 1 0 -3.056113 1.281168 -1.296560 12 1 0 -1.266336 2.428186 0.020057 13 1 0 -1.789965 -1.144649 2.176773 14 1 0 -0.032487 1.140946 1.790467 15 6 0 1.347442 -1.140449 -0.232874 16 6 0 0.121225 -0.752183 -0.993877 17 6 0 0.121209 0.752025 -0.994075 18 6 0 1.347232 1.140674 -0.233126 19 8 0 2.007932 0.000209 0.268154 20 1 0 -0.047286 -1.285016 -1.946549 21 1 0 -0.047823 1.284805 -1.946635 22 8 0 1.829759 2.213620 0.107086 23 8 0 1.830156 -2.213266 0.107463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522692 0.000000 3 C 2.510877 1.509051 0.000000 4 C 2.894079 2.513578 1.462165 0.000000 5 C 2.513638 2.894011 2.389828 1.351074 0.000000 6 C 1.508976 2.510820 2.644815 2.389780 1.462093 7 H 1.121978 2.178064 3.280198 3.432570 2.947855 8 H 2.176734 1.124066 2.148361 3.438643 3.861029 9 H 3.500797 2.204663 1.107711 2.192704 3.371872 10 H 3.972331 3.446202 2.220658 1.097622 2.160439 11 H 3.446287 3.972265 3.421961 2.160433 1.097627 12 H 2.204727 3.500803 3.751164 3.371864 2.192740 13 H 2.178052 1.121972 2.169169 2.947497 3.432154 14 H 1.124071 2.176745 3.263415 3.860918 3.438587 15 C 3.477078 2.935301 2.676540 3.789323 4.176407 16 C 3.092438 2.696620 1.868897 2.530705 2.904851 17 C 2.696990 3.092447 2.733380 2.904683 2.531065 18 C 2.935555 3.477112 3.632729 4.176193 3.789466 19 O 3.347124 3.347058 3.573348 4.545366 4.545525 20 H 4.080675 3.568980 2.377143 2.734079 3.308908 21 H 3.569091 4.080468 3.527908 3.308386 2.734056 22 O 3.476582 4.338996 4.726114 5.171131 4.556426 23 O 4.338909 3.476324 3.260140 4.556328 5.171329 6 7 8 9 10 6 C 0.000000 7 H 2.169111 0.000000 8 H 3.263626 2.908686 0.000000 9 H 3.751229 4.206172 2.512738 0.000000 10 H 3.421916 4.422188 4.323397 2.500400 0.000000 11 H 2.220600 3.699904 4.953858 4.324234 2.562927 12 H 1.107679 2.564465 4.170921 4.856479 4.324239 13 H 3.279854 2.288781 1.799546 2.564240 3.699495 14 H 2.148291 1.799542 2.281922 4.170756 4.953743 15 C 3.633271 4.568519 2.449155 2.924055 4.531890 16 C 2.733946 4.159896 2.815707 2.400001 3.234801 17 C 1.869853 3.723394 3.370697 3.614615 3.784118 18 C 2.677166 3.956256 3.347346 4.430363 5.136522 19 O 3.573877 4.401961 2.789792 4.083500 5.452626 20 H 3.528665 5.093471 3.739981 2.580258 3.077602 21 H 2.377688 4.478986 4.455534 4.374561 4.006964 22 O 3.260621 4.304859 4.189873 5.579955 6.168839 23 O 4.726585 5.353639 2.729788 3.104402 5.168128 11 12 13 14 15 11 H 0.000000 12 H 2.500487 0.000000 13 H 4.421737 4.206038 0.000000 14 H 4.323392 2.512712 2.908935 0.000000 15 C 5.136824 4.430685 3.955975 3.347070 0.000000 16 C 3.784390 3.614988 3.722861 3.370479 1.494485 17 C 3.235254 2.400680 4.159835 2.815769 2.380028 18 C 4.532117 2.924471 4.568623 2.449194 2.281123 19 O 5.452865 4.083805 4.401993 2.789628 1.410098 20 H 4.007596 4.375100 4.478662 4.455423 2.214238 21 H 3.077730 2.580693 5.093113 3.739901 3.281097 22 O 5.168311 3.104741 5.353874 2.729900 3.405581 23 O 6.169115 5.580232 4.304563 4.189592 1.224654 16 17 18 19 20 16 C 0.000000 17 C 1.504208 0.000000 18 C 2.380072 1.494397 0.000000 19 O 2.391334 2.391270 1.410130 0.000000 20 H 1.104487 2.255024 3.280926 3.283387 0.000000 21 H 2.255138 1.104445 2.214287 3.283536 2.569821 22 O 3.595440 2.503589 1.224658 2.226404 4.470030 23 O 2.503629 3.595391 3.405603 2.226409 2.933496 21 22 23 21 H 0.000000 22 O 2.933561 0.000000 23 O 4.470193 4.426886 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2429437 0.8993734 0.6832975 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6555222773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000143 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6412743. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8833968. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 8.93D-15 for 1291 522. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 8.75D-11 for 1580 1567. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.106128663115 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8023388. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=9.92D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.14D-03 Max=1.61D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.36D-04 Max=3.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.11D-05 Max=4.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.03D-05 Max=8.31D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.52D-07 Max=1.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=3.62D-08 Max=3.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.06D-09 Max=3.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000806939 0.000003668 -0.004054561 2 6 0.000811095 -0.000004803 -0.004066234 3 6 0.043586928 0.013719632 -0.028915769 4 6 -0.002375907 0.002507262 -0.002645404 5 6 -0.002379141 -0.002511458 -0.002642931 6 6 0.043578128 -0.013697347 -0.028903332 7 1 -0.001151797 0.000443642 -0.002050967 8 1 -0.000446261 0.000071792 0.001143031 9 1 0.000832592 0.000738730 -0.000731227 10 1 -0.002043045 -0.000768474 0.002964543 11 1 -0.002044364 0.000766232 0.002964928 12 1 0.000834529 -0.000737586 -0.000732155 13 1 -0.001151100 -0.000444943 -0.002053514 14 1 -0.000445848 -0.000072571 0.001144054 15 6 -0.004736888 -0.000217725 0.003540484 16 6 -0.037721092 -0.011604891 0.036088806 17 6 -0.037712440 0.011594457 0.036070861 18 6 -0.004733898 0.000215401 0.003538660 19 8 -0.001923049 -0.000000157 -0.008839107 20 1 0.001068300 0.001973944 0.000295675 21 1 0.001070465 -0.001974468 0.000292436 22 8 0.003136500 -0.002606936 -0.001204039 23 8 0.003139357 0.002606596 -0.001204239 ------------------------------------------------------------------- Cartesian Forces: Max 0.043586928 RMS 0.013121258 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 = 0.000003312 at pt 19 Maximum DWI gradient std dev = 0.001790567 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 2.09294 # 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 -1.031765 0.761231 1.442276 2 6 0 -1.031582 -0.761452 1.442140 3 6 0 -1.290135 -1.317482 0.059412 4 6 0 -2.388394 -0.674906 -0.671999 5 6 0 -2.388720 0.674499 -0.671838 6 6 0 -1.290924 1.317421 0.059813 7 1 0 -1.795002 1.146037 2.168235 8 1 0 -0.034282 -1.140755 1.795511 9 1 0 -1.261786 -2.425124 0.016536 10 1 0 -3.064193 -1.285139 -1.284157 11 1 0 -3.064791 1.284537 -1.283897 12 1 0 -1.262566 2.425022 0.016799 13 1 0 -1.794997 -1.146559 2.167744 14 1 0 -0.034427 1.140722 1.795355 15 6 0 1.345649 -1.140523 -0.231483 16 6 0 0.107750 -0.756199 -0.980843 17 6 0 0.107735 0.756038 -0.981047 18 6 0 1.345439 1.140747 -0.231736 19 8 0 2.007442 0.000209 0.265717 20 1 0 -0.043372 -1.276824 -1.945080 21 1 0 -0.043900 1.276610 -1.945180 22 8 0 1.830597 2.212917 0.106718 23 8 0 1.830995 -2.212563 0.107095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522682 0.000000 3 C 2.510002 1.512599 0.000000 4 C 2.893629 2.513566 1.467664 0.000000 5 C 2.513629 2.893559 2.389477 1.349405 0.000000 6 C 1.512520 2.509940 2.634903 2.389426 1.467590 7 H 1.121438 2.179114 3.281912 3.425621 2.939535 8 H 2.176533 1.123988 2.149986 3.442015 3.863462 9 H 3.498357 2.202986 1.108835 2.192393 3.369199 10 H 3.968857 3.440705 2.225647 1.097190 2.161336 11 H 3.440795 3.968789 3.424089 2.161331 1.097194 12 H 2.203056 3.498366 3.742848 3.369196 2.192436 13 H 2.179102 1.121433 2.174663 2.939169 3.425198 14 H 1.123993 2.176544 3.260838 3.863354 3.441962 15 C 3.474223 2.931882 2.657685 3.788657 4.175371 16 C 3.077758 2.677490 1.830643 2.516491 2.893915 17 C 2.677869 3.077767 2.708520 2.893747 2.516853 18 C 2.932141 3.474255 3.615786 4.175157 3.788803 19 O 3.346673 3.346604 3.557089 4.545158 4.545318 20 H 4.074895 3.565870 2.360946 2.735355 3.305974 21 H 3.566000 4.074696 3.507250 3.305459 2.735346 22 O 3.476237 4.338466 4.712210 5.171635 4.558017 23 O 4.338382 3.475977 3.247291 4.557918 5.171834 6 7 8 9 10 6 C 0.000000 7 H 2.174606 0.000000 8 H 3.261047 2.910065 0.000000 9 H 3.742909 4.203252 2.514184 0.000000 10 H 3.424041 4.409135 4.322680 2.498007 0.000000 11 H 2.225588 3.680864 4.954673 4.324759 2.569676 12 H 1.108798 2.558899 4.169804 4.850146 4.324770 13 H 3.281563 2.292596 1.799641 2.558660 3.680445 14 H 2.149910 1.799637 2.281477 4.169636 4.954561 15 C 3.616332 4.566256 2.452125 2.917264 4.536049 16 C 2.709087 4.141939 2.806457 2.378173 3.230015 17 C 1.831608 3.700066 3.365601 3.604241 3.784099 18 C 2.658313 3.952501 3.349420 4.424331 5.141728 19 O 3.557620 4.403530 2.794764 4.078257 5.456712 20 H 3.508004 5.085059 3.743077 2.578966 3.092289 21 H 2.361510 4.472537 4.453821 4.362844 4.015181 22 O 3.247769 4.305003 4.192483 5.575158 6.174941 23 O 4.712686 5.355031 2.734736 3.101400 5.172868 11 12 13 14 15 11 H 0.000000 12 H 2.498105 0.000000 13 H 4.408676 4.203122 0.000000 14 H 4.322683 2.514163 2.910315 0.000000 15 C 5.142030 4.424651 3.952212 3.349143 0.000000 16 C 3.784371 3.604611 3.699517 3.365383 1.497210 17 C 3.230473 2.378851 4.141877 2.806528 2.385627 18 C 4.536282 2.917674 4.566356 2.452168 2.281270 19 O 5.456954 4.078557 4.403558 2.794600 1.409413 20 H 4.015807 4.363378 4.472190 4.453702 2.210061 21 H 3.092433 2.579411 5.084705 3.743015 3.272634 22 O 5.173058 3.101730 5.355262 2.734851 3.405160 23 O 6.175216 5.575435 4.304702 4.192201 1.224528 16 17 18 19 20 16 C 0.000000 17 C 1.512237 0.000000 18 C 2.385674 1.497124 0.000000 19 O 2.394764 2.394699 1.409445 0.000000 20 H 1.106183 2.254932 3.272460 3.274793 0.000000 21 H 2.255051 1.106138 2.210116 3.274946 2.553434 22 O 3.600922 2.504791 1.224531 2.225451 4.460933 23 O 2.504832 3.600871 3.405182 2.225456 2.932624 21 22 23 21 H 0.000000 22 O 2.932694 0.000000 23 O 4.461098 4.425480 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2467942 0.9022525 0.6844230 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0471988827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000159 0.000000 0.000131 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6401957. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8803107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 515. Iteration 1 A*A^-1 deviation from orthogonality is 9.33D-15 for 1598 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1288. Iteration 1 A^-1*A deviation from orthogonality is 8.56D-12 for 1293 1292. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.114720469436 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8001522. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.14D-03 Max=1.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.34D-04 Max=3.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.03D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.02D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.51D-07 Max=2.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.65D-08 Max=3.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-09 Max=3.90D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001085466 -0.000021245 -0.004962525 2 6 0.001089545 0.000020191 -0.004973873 3 6 0.044543001 0.014379981 -0.030235390 4 6 -0.001836644 0.002068139 -0.002223559 5 6 -0.001840090 -0.002072383 -0.002220442 6 6 0.044548336 -0.014362432 -0.030232900 7 1 -0.001231852 0.000458322 -0.002273002 8 1 -0.000497134 0.000036776 0.001183137 9 1 0.000960283 0.000804751 -0.000820596 10 1 -0.002030139 -0.000796369 0.003129815 11 1 -0.002031594 0.000794039 0.003130382 12 1 0.000962140 -0.000803755 -0.000821452 13 1 -0.001231025 -0.000459618 -0.002275466 14 1 -0.000496709 -0.000037670 0.001184343 15 6 -0.005484905 -0.000184320 0.004355013 16 6 -0.038646434 -0.011226285 0.037698199 17 6 -0.038649650 0.011221178 0.037689011 18 6 -0.005482655 0.000181963 0.004353649 19 8 -0.001799216 -0.000000065 -0.009628114 20 1 0.000817340 0.002013467 0.000556178 21 1 0.000819318 -0.002014057 0.000553344 22 8 0.003214804 -0.002706670 -0.001582854 23 8 0.003217811 0.002706061 -0.001582898 ------------------------------------------------------------------- Cartesian Forces: Max 0.044548336 RMS 0.013546978 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 = 0.000004025 at pt 28 Maximum DWI gradient std dev = 0.001484477 at pt 47 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 2.35490 # 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 -1.031349 0.761217 1.440421 2 6 0 -1.031164 -0.761439 1.440281 3 6 0 -1.274753 -1.312468 0.048877 4 6 0 -2.388933 -0.674237 -0.672686 5 6 0 -2.389260 0.673828 -0.672525 6 6 0 -1.275536 1.312412 0.049276 7 1 0 -1.800222 1.147941 2.158572 8 1 0 -0.036382 -1.140690 1.800412 9 1 0 -1.257628 -2.421794 0.013011 10 1 0 -3.072554 -1.288536 -1.271168 11 1 0 -3.073158 1.287925 -1.270906 12 1 0 -1.258400 2.421695 0.013271 13 1 0 -1.800213 -1.148468 2.158072 14 1 0 -0.036525 1.140653 1.800261 15 6 0 1.343647 -1.140584 -0.229853 16 6 0 0.094402 -0.759972 -0.967672 17 6 0 0.094384 0.759811 -0.967877 18 6 0 1.343438 1.140807 -0.230106 19 8 0 2.006994 0.000209 0.263143 20 1 0 -0.040528 -1.268677 -1.942603 21 1 0 -0.041050 1.268462 -1.942713 22 8 0 1.831433 2.212208 0.106263 23 8 0 1.831832 -2.211854 0.106640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522656 0.000000 3 C 2.509145 1.516237 0.000000 4 C 2.892885 2.513119 1.472885 0.000000 5 C 2.513185 2.892812 2.389125 1.348065 0.000000 6 C 1.516155 2.509077 2.624880 2.389070 1.472809 7 H 1.120921 2.180166 3.283374 3.418031 2.930334 8 H 2.176420 1.123886 2.151963 3.445038 3.865738 9 H 3.495749 2.201174 1.110038 2.191800 3.366515 10 H 3.964936 3.434685 2.230512 1.096760 2.162437 11 H 3.434778 3.964866 3.426095 2.162431 1.096764 12 H 2.201249 3.495759 3.734368 3.366517 2.191848 13 H 2.180154 1.120915 2.179841 2.929962 3.417603 14 H 1.123891 2.176429 3.258582 3.865633 3.444990 15 C 3.470917 2.927939 2.638797 3.787576 4.174044 16 C 3.062719 2.658033 1.792542 2.502262 2.882962 17 C 2.658416 3.062724 2.683777 2.882792 2.502621 18 C 2.928201 3.470947 3.598793 4.173830 3.787722 19 O 3.346139 3.346068 3.541030 4.544758 4.544919 20 H 4.067806 3.561257 2.343335 2.735151 3.301964 21 H 3.561402 4.067613 3.485635 3.301454 2.735153 22 O 3.475754 4.337815 4.698405 5.172021 4.559317 23 O 4.337733 3.475493 3.234671 4.559218 5.172221 6 7 8 9 10 6 C 0.000000 7 H 2.179788 0.000000 8 H 3.258787 2.911571 0.000000 9 H 3.734425 4.200101 2.515447 0.000000 10 H 3.426044 4.395266 4.321436 2.495466 0.000000 11 H 2.230454 3.660776 4.955116 4.325114 2.576460 12 H 1.110000 2.553104 4.168668 4.843490 4.325130 13 H 3.283022 2.296409 1.799745 2.552850 3.660349 14 H 2.151883 1.799741 2.281343 4.168499 4.955008 15 C 3.599336 4.563533 2.454884 2.909831 4.539720 16 C 2.684341 4.123486 2.797203 2.356136 3.225073 17 C 1.793502 3.676256 3.360421 3.593423 3.783808 18 C 2.639418 3.948219 3.351438 4.417780 5.146504 19 O 3.541556 4.405093 2.800042 4.072643 5.460474 20 H 3.486380 5.075057 3.745205 2.575934 3.105543 21 H 2.343909 4.464276 4.451407 4.350047 4.022341 22 O 3.235140 4.305061 4.195330 5.570006 6.180744 23 O 4.698880 5.356348 2.739796 3.098000 5.177246 11 12 13 14 15 11 H 0.000000 12 H 2.495575 0.000000 13 H 4.394802 4.199976 0.000000 14 H 4.321447 2.515429 2.911820 0.000000 15 C 5.146806 4.418098 3.947924 3.351161 0.000000 16 C 3.784081 3.593791 3.675700 3.360205 1.499952 17 C 3.225531 2.356806 4.123418 2.797278 2.390991 18 C 4.539959 2.910235 4.563630 2.454932 2.281391 19 O 5.460720 4.072939 4.405115 2.799878 1.408716 20 H 4.022963 4.350575 4.463908 4.451283 2.205870 21 H 3.105702 2.576386 5.074706 3.745159 3.264165 22 O 5.177442 3.098322 5.356576 2.739913 3.404720 23 O 6.181020 5.570281 4.304755 4.195046 1.224407 16 17 18 19 20 16 C 0.000000 17 C 1.519783 0.000000 18 C 2.391037 1.499867 0.000000 19 O 2.398081 2.398016 1.408746 0.000000 20 H 1.107916 2.254564 3.263989 3.266150 0.000000 21 H 2.254683 1.107869 2.205930 3.266305 2.537140 22 O 3.606170 2.506107 1.224410 2.224494 4.451814 23 O 2.506147 3.606120 3.404742 2.224499 2.931674 21 22 23 21 H 0.000000 22 O 2.931748 0.000000 23 O 4.451981 4.424062 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2508066 0.9052243 0.6855665 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4600146960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000173 0.000000 0.000140 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6387593. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8762043. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 1.40D-14 for 1625 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 6.26D-13 for 1659 1654. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.123508495052 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7972420. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.14D-03 Max=1.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.32D-04 Max=3.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.97D-05 Max=4.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.02D-05 Max=1.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.51D-07 Max=2.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 32 RMS=3.68D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.03D-09 Max=3.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001327401 -0.000045184 -0.005807362 2 6 0.001330856 0.000044127 -0.005817267 3 6 0.044571526 0.014649314 -0.030840594 4 6 -0.001311935 0.001692768 -0.001794341 5 6 -0.001314745 -0.001697178 -0.001790799 6 6 0.044598921 -0.014640441 -0.030853775 7 1 -0.001296252 0.000463506 -0.002466885 8 1 -0.000545756 -0.000001063 0.001204767 9 1 0.001067903 0.000847384 -0.000899306 10 1 -0.001988362 -0.000815196 0.003263809 11 1 -0.001989843 0.000812861 0.003264610 12 1 0.001069866 -0.000846797 -0.000900214 13 1 -0.001295229 -0.000464678 -0.002468919 14 1 -0.000545355 0.000000048 0.001206234 15 6 -0.006174663 -0.000154326 0.005110073 16 6 -0.038671634 -0.010691230 0.038568333 17 6 -0.038693225 0.010694806 0.038573699 18 6 -0.006173860 0.000152310 0.005109854 19 8 -0.001679199 0.000000182 -0.010334883 20 1 0.000586597 0.002029788 0.000780975 21 1 0.000588244 -0.002030236 0.000778845 22 8 0.003267895 -0.002783128 -0.001943536 23 8 0.003270851 0.002782362 -0.001943320 ------------------------------------------------------------------- Cartesian Forces: Max 0.044598921 RMS 0.013694022 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 = 0.000005111 at pt 28 Maximum DWI gradient std dev = 0.001329341 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 2.61685 # 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 -1.030859 0.761196 1.438291 2 6 0 -1.030673 -0.761418 1.438148 3 6 0 -1.259552 -1.307440 0.038276 4 6 0 -2.389294 -0.673692 -0.673223 5 6 0 -2.389622 0.673281 -0.673060 6 6 0 -1.260321 1.307386 0.038668 7 1 0 -1.805675 1.149844 2.148197 8 1 0 -0.038671 -1.140785 1.805362 9 1 0 -1.253082 -2.418346 0.009195 10 1 0 -3.080690 -1.291989 -1.257708 11 1 0 -3.081300 1.291369 -1.257441 12 1 0 -1.253846 2.418248 0.009451 13 1 0 -1.805661 -1.150375 2.147690 14 1 0 -0.038812 1.140743 1.805218 15 6 0 1.341424 -1.140636 -0.227977 16 6 0 0.081228 -0.763527 -0.954360 17 6 0 0.081199 0.763368 -0.954559 18 6 0 1.341216 1.140859 -0.228229 19 8 0 2.006579 0.000209 0.260400 20 1 0 -0.038571 -1.260503 -1.939265 21 1 0 -0.039086 1.260287 -1.939383 22 8 0 1.832279 2.211483 0.105718 23 8 0 1.832679 -2.211130 0.106095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522613 0.000000 3 C 2.508305 1.519923 0.000000 4 C 2.891840 2.512257 1.477899 0.000000 5 C 2.512323 2.891764 2.388790 1.346973 0.000000 6 C 1.519842 2.508232 2.614826 2.388731 1.477825 7 H 1.120426 2.181220 3.284549 3.409737 2.920205 8 H 2.176398 1.123759 2.154279 3.447751 3.867865 9 H 3.493019 2.199269 1.111305 2.191002 3.363830 10 H 3.960528 3.428077 2.235253 1.096331 2.163718 11 H 3.428172 3.960455 3.428040 2.163711 1.096336 12 H 2.199347 3.493029 3.725804 3.363834 2.191054 13 H 2.181208 1.120421 2.184612 2.919830 3.409306 14 H 1.123765 2.176406 3.256668 3.867765 3.447708 15 C 3.467151 2.923461 2.619884 3.786098 4.172422 16 C 3.047342 2.638261 1.754668 2.488089 2.872046 17 C 2.638637 3.047339 2.659245 2.871868 2.488436 18 C 2.923725 3.467178 3.581786 4.172208 3.786245 19 O 3.345528 3.345454 3.525180 4.544171 4.544332 20 H 4.059530 3.555316 2.324579 2.733699 3.297005 21 H 3.555472 4.059340 3.463220 3.296500 2.733709 22 O 3.475146 4.337049 4.684740 5.172297 4.560374 23 O 4.336970 3.474883 3.222289 4.560275 5.172498 6 7 8 9 10 6 C 0.000000 7 H 2.184570 0.000000 8 H 3.256866 2.913215 0.000000 9 H 3.725855 4.196745 2.516580 0.000000 10 H 3.427985 4.380457 4.319622 2.492764 0.000000 11 H 2.235200 3.639454 4.955172 4.325359 2.583358 12 H 1.111265 2.547077 4.167572 4.836594 4.325379 13 H 3.284198 2.300219 1.799871 2.546812 3.639023 14 H 2.154194 1.799867 2.281528 4.167405 4.955070 15 C 3.582316 4.560343 2.457464 2.901768 4.542945 16 C 2.659800 4.104540 2.787967 2.333934 3.220096 17 C 1.755600 3.651952 3.355195 3.582239 3.783376 18 C 2.620488 3.943400 3.353428 4.410747 5.150905 19 O 3.525693 4.406667 2.805676 4.066682 5.463948 20 H 3.463950 5.063574 3.746540 2.571407 3.117691 21 H 2.325148 4.454362 4.448399 4.336252 4.028665 22 O 3.222741 4.305055 4.198445 5.564538 6.186316 23 O 4.685205 5.357606 2.745013 3.094228 5.181310 11 12 13 14 15 11 H 0.000000 12 H 2.492882 0.000000 13 H 4.379987 4.196622 0.000000 14 H 4.319641 2.516566 2.913462 0.000000 15 C 5.151207 4.411060 3.943099 3.353151 0.000000 16 C 3.783654 3.582603 3.651399 3.354984 1.502644 17 C 3.220547 2.334585 4.104461 2.788043 2.396106 18 C 4.543190 2.902165 4.560436 2.457516 2.281495 19 O 5.464197 4.066972 4.406686 2.805513 1.408001 20 H 4.029285 4.336773 4.453980 4.448273 2.201650 21 H 3.117863 2.571860 5.063224 3.746508 3.255634 22 O 5.181512 3.094541 5.357830 2.745135 3.404260 23 O 6.186591 5.564810 4.304744 4.198160 1.224292 16 17 18 19 20 16 C 0.000000 17 C 1.526895 0.000000 18 C 2.396147 1.502564 0.000000 19 O 2.401231 2.401172 1.408030 0.000000 20 H 1.109674 2.253896 3.255457 3.257385 0.000000 21 H 2.254011 1.109628 2.201714 3.257543 2.520791 22 O 3.611181 2.507490 1.224295 2.223520 4.442603 23 O 2.507529 3.611137 3.404282 2.223526 2.930659 21 22 23 21 H 0.000000 22 O 2.930737 0.000000 23 O 4.442772 4.422612 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2549777 0.9082820 0.6867227 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.8931464452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000187 0.000000 0.000147 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6383947. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8751792. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 7.77D-15 for 1558 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 8.43D-13 for 1705 1654. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.132293985003 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7965124. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=1.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.30D-04 Max=3.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.01D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.51D-07 Max=2.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=3.69D-08 Max=3.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.92D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001514009 -0.000066367 -0.006553429 2 6 0.001516133 0.000065149 -0.006560545 3 6 0.043407016 0.014414542 -0.030544756 4 6 -0.000819488 0.001366294 -0.001356610 5 6 -0.000820560 -0.001371039 -0.001352949 6 6 0.043463830 -0.014418363 -0.030578877 7 1 -0.001343349 0.000456918 -0.002623253 8 1 -0.000591408 -0.000040564 0.001206473 9 1 0.001149562 0.000858745 -0.000963113 10 1 -0.001920252 -0.000822963 0.003362186 11 1 -0.001921596 0.000820734 0.003363280 12 1 0.001151871 -0.000858856 -0.000964236 13 1 -0.001342053 -0.000457813 -0.002624430 14 1 -0.000591076 0.000039427 0.001208282 15 6 -0.006762616 -0.000131843 0.005792043 16 6 -0.037547876 -0.009919522 0.038472693 17 6 -0.037593408 0.009935018 0.038497908 18 6 -0.006764076 0.000130641 0.005793825 19 8 -0.001553079 0.000000657 -0.010938546 20 1 0.000384892 0.002019508 0.000959167 21 1 0.000386014 -0.002019569 0.000958131 22 8 0.003297444 -0.002828361 -0.002276915 23 8 0.003300065 0.002827627 -0.002276329 ------------------------------------------------------------------- Cartesian Forces: Max 0.043463830 RMS 0.013479261 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= -0.0004813871 Current lowest Hessian eigenvalue = 0.0003551211 Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006440 at pt 19 Maximum DWI gradient std dev = 0.001319516 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 2.87881 # 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 -1.030301 0.761167 1.435856 2 6 0 -1.030115 -0.761389 1.435711 3 6 0 -1.244561 -1.302450 0.027649 4 6 0 -2.389498 -0.673242 -0.673617 5 6 0 -2.389826 0.672830 -0.673453 6 6 0 -1.245304 1.302392 0.028024 7 1 0 -1.811452 1.151746 2.136968 8 1 0 -0.041207 -1.141052 1.810419 9 1 0 -1.248128 -2.414827 0.005039 10 1 0 -3.088733 -1.295553 -1.243532 11 1 0 -3.089348 1.294924 -1.243260 12 1 0 -1.248881 2.414726 0.005289 13 1 0 -1.811431 -1.152280 2.136459 14 1 0 -0.041347 1.141005 1.810283 15 6 0 1.338954 -1.140683 -0.225819 16 6 0 0.068296 -0.766862 -0.940892 17 6 0 0.068246 0.766712 -0.941078 18 6 0 1.338744 1.140907 -0.226070 19 8 0 2.006189 0.000209 0.257433 20 1 0 -0.037328 -1.252191 -1.935178 21 1 0 -0.037840 1.251976 -1.935297 22 8 0 1.833155 2.210730 0.105074 23 8 0 1.833556 -2.210378 0.105451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522557 0.000000 3 C 2.507483 1.523606 0.000000 4 C 2.890471 2.510968 1.482754 0.000000 5 C 2.511035 2.890393 2.388495 1.346072 0.000000 6 C 1.523529 2.507406 2.604842 2.388433 1.482683 7 H 1.119958 2.182278 3.285373 3.400604 2.909011 8 H 2.176475 1.123605 2.156938 3.450182 3.869858 9 H 3.490218 2.197318 1.112612 2.190073 3.361168 10 H 3.955548 3.420758 2.239848 1.095903 2.165177 11 H 3.420853 3.955472 3.429986 2.165170 1.095907 12 H 2.197398 3.490226 3.717246 3.361171 2.190126 13 H 2.182267 1.119954 2.188829 2.908636 3.400172 14 H 1.123611 2.176482 3.255147 3.869764 3.450143 15 C 3.462884 2.918395 2.600954 3.784228 4.170492 16 C 3.031620 2.618164 1.717125 2.474056 2.861224 17 C 2.618521 3.031604 2.635019 2.861033 2.474380 18 C 2.918659 3.462909 3.564804 4.170279 3.784374 19 O 3.344848 3.344774 3.509572 4.543397 4.543558 20 H 4.050121 3.548155 2.304914 2.731195 3.291186 21 H 3.548316 4.049932 3.440120 3.290684 2.731209 22 O 3.474420 4.336174 4.671271 5.172472 4.561230 23 O 4.336096 3.474157 3.210169 4.561131 5.172672 6 7 8 9 10 6 C 0.000000 7 H 2.188804 0.000000 8 H 3.255334 2.915017 0.000000 9 H 3.717291 4.193197 2.517649 0.000000 10 H 3.429927 4.364459 4.317164 2.489886 0.000000 11 H 2.239803 3.616554 4.954806 4.325575 2.590477 12 H 1.112573 2.540799 4.166597 4.829553 4.325596 13 H 3.285028 2.304026 1.800034 2.540528 3.616125 14 H 2.156851 1.800030 2.282057 4.166434 4.954711 15 C 3.565311 4.556649 2.459900 2.893048 4.545782 16 C 2.635556 4.085062 2.778798 2.311611 3.215267 17 C 1.718001 3.627104 3.349967 3.570738 3.782979 18 C 2.601528 3.937994 3.355426 4.403244 5.155009 19 O 3.510059 4.408295 2.811773 4.060379 5.467186 20 H 3.440823 5.050624 3.747247 2.565580 3.129110 21 H 2.305459 4.442869 4.444883 4.321475 4.034401 22 O 3.210596 4.305020 4.201890 5.558785 6.191748 23 O 4.671715 5.358826 2.750474 3.090090 5.185131 11 12 13 14 15 11 H 0.000000 12 H 2.490011 0.000000 13 H 4.363987 4.193075 0.000000 14 H 4.317190 2.517639 2.915261 0.000000 15 C 5.155311 4.403548 3.937691 3.355152 0.000000 16 C 3.783267 3.571095 3.626570 3.349768 1.505205 17 C 3.215700 2.312226 4.084967 2.778866 2.400927 18 C 4.546031 2.893431 4.556737 2.459957 2.281590 19 O 5.467437 4.060658 4.408309 2.811612 1.407256 20 H 4.035018 4.321985 4.442482 4.444759 2.197384 21 H 3.129291 2.566024 5.050274 3.747226 3.246952 22 O 5.185340 3.090391 5.359046 2.750602 3.403777 23 O 6.192023 5.559050 4.304706 4.201604 1.224180 16 17 18 19 20 16 C 0.000000 17 C 1.533574 0.000000 18 C 2.400956 1.505132 0.000000 19 O 2.404123 2.404075 1.407284 0.000000 20 H 1.111443 2.252854 3.246774 3.248386 0.000000 21 H 2.252957 1.111399 2.197448 3.248545 2.504168 22 O 3.615914 2.508890 1.224182 2.222512 4.433189 23 O 2.508927 3.615882 3.403799 2.222520 2.929589 21 22 23 21 H 0.000000 22 O 2.929667 0.000000 23 O 4.433359 4.421108 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2593174 0.9114231 0.6878858 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.3467669474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000203 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6362473. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8690412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1572. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 1590 208. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-11 for 1351 1335. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.140822411425 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7921622. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=1.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.29D-04 Max=3.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.89D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.01D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.64D-06 Max=1.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.51D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=3.69D-08 Max=3.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.85D-09 Max=3.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001619576 -0.000081482 -0.007157434 2 6 0.001619551 0.000079873 -0.007160295 3 6 0.040747851 0.013548346 -0.029140430 4 6 -0.000379938 0.001075484 -0.000904178 5 6 -0.000377948 -0.001080782 -0.000900808 6 6 0.040838405 -0.013568003 -0.029198458 7 1 -0.001369654 0.000434683 -0.002728195 8 1 -0.000632957 -0.000080775 0.001185020 9 1 0.001197622 0.000829382 -0.001006849 10 1 -0.001826117 -0.000815097 0.003415749 11 1 -0.001827098 0.000813118 0.003417180 12 1 0.001200512 -0.000830462 -0.001008335 13 1 -0.001368005 -0.000435132 -0.002728022 14 1 -0.000632752 0.000079522 0.001187244 15 6 -0.007195836 -0.000121929 0.006383075 16 6 -0.034998343 -0.008820421 0.037148675 17 6 -0.035070147 0.008849930 0.037196755 18 6 -0.007200360 0.000122108 0.006387857 19 8 -0.001398768 0.000001406 -0.011404300 20 1 0.000220639 0.001974873 0.001077872 21 1 0.000221072 -0.001974229 0.001078249 22 8 0.003305371 -0.002829545 -0.002570720 23 8 0.003307324 0.002829132 -0.002569652 ------------------------------------------------------------------- Cartesian Forces: Max 0.040838405 RMS 0.012810127 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 = 0.000007869 at pt 19 Maximum DWI gradient std dev = 0.001481615 at pt 25 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26196 NET REACTION COORDINATE UP TO THIS POINT = 3.14077 # 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 -1.029685 0.761132 1.433055 2 6 0 -1.029499 -0.761355 1.432910 3 6 0 -1.229837 -1.297570 0.017035 4 6 0 -2.389562 -0.672867 -0.673861 5 6 0 -2.389889 0.672453 -0.673695 6 6 0 -1.230540 1.297501 0.017384 7 1 0 -1.817710 1.153640 2.124638 8 1 0 -0.044089 -1.141523 1.815677 9 1 0 -1.242704 -2.411302 0.000452 10 1 0 -3.096879 -1.299299 -1.228255 11 1 0 -3.097497 1.298662 -1.227976 12 1 0 -1.243442 2.411193 0.000694 13 1 0 -1.817681 -1.154174 2.124133 14 1 0 -0.044229 1.141470 1.815553 15 6 0 1.336184 -1.140734 -0.223305 16 6 0 0.055716 -0.769947 -0.927243 17 6 0 0.055634 0.769811 -0.927407 18 6 0 1.335972 1.140958 -0.223554 19 8 0 2.005824 0.000210 0.254151 20 1 0 -0.036635 -1.243588 -1.930416 21 1 0 -0.037148 1.243379 -1.930530 22 8 0 1.834093 2.209934 0.104309 23 8 0 1.834495 -2.209581 0.104686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522488 0.000000 3 C 2.506677 1.527208 0.000000 4 C 2.888722 2.509200 1.487465 0.000000 5 C 2.509266 2.888642 2.388267 1.345320 0.000000 6 C 1.527140 2.506595 2.595071 2.388201 1.487402 7 H 1.119524 2.183339 3.285729 3.390389 2.896480 8 H 2.176670 1.123419 2.159968 3.452344 3.871725 9 H 3.487415 2.195385 1.113929 2.189095 3.358578 10 H 3.949840 3.412512 2.244236 1.095475 2.166835 11 H 3.412605 3.949760 3.432000 2.166828 1.095479 12 H 2.195461 3.487418 3.708824 3.358578 2.189146 13 H 2.183330 1.119521 2.192256 2.896114 3.389960 14 H 1.123425 2.176676 3.254113 3.871639 3.452311 15 C 3.458028 2.912633 2.582019 3.781942 4.168227 16 C 3.015511 2.597708 1.680087 2.460287 2.850577 17 C 2.598032 3.015473 2.611220 2.850367 2.460576 18 C 2.912894 3.458052 3.547911 4.168014 3.782084 19 O 3.344118 3.344045 3.494275 4.542429 4.542588 20 H 4.039552 3.539814 2.284559 2.727805 3.284564 21 H 3.539971 4.039362 3.416422 3.284063 2.727816 22 O 3.473588 4.335194 4.658097 5.172558 4.561926 23 O 4.335115 3.473326 3.198371 4.561829 5.172757 6 7 8 9 10 6 C 0.000000 7 H 2.192256 0.000000 8 H 3.254283 2.917012 0.000000 9 H 3.708861 4.189464 2.518742 0.000000 10 H 3.431939 4.346846 4.313924 2.486812 0.000000 11 H 2.244204 3.591505 4.953951 4.325867 2.597960 12 H 1.113893 2.534238 4.165862 4.822495 4.325887 13 H 3.285398 2.307814 1.800260 2.533968 3.591088 14 H 2.159882 1.800255 2.282992 4.165707 4.953866 15 C 3.548378 4.552366 2.462236 2.883586 4.548308 16 C 2.611726 4.064959 2.769773 2.289226 3.210868 17 C 1.680872 3.601628 3.344795 3.558943 3.782864 18 C 2.582545 3.931905 3.357491 4.395258 5.158918 19 O 3.494721 4.410049 2.818521 4.053724 5.470267 20 H 3.417084 5.036108 3.747491 2.558594 3.140258 21 H 2.285056 4.429768 4.440931 4.305664 4.039846 22 O 3.198760 4.305015 4.205783 5.552773 6.197171 23 O 4.658506 5.360043 2.756323 3.085564 5.188814 11 12 13 14 15 11 H 0.000000 12 H 2.486942 0.000000 13 H 4.346374 4.189343 0.000000 14 H 4.313957 2.518734 2.917248 0.000000 15 C 5.159219 4.395547 3.931605 3.357221 0.000000 16 C 3.783165 3.559288 3.601131 3.344613 1.507518 17 C 3.211271 2.289783 4.064840 2.769825 2.405358 18 C 4.548558 2.883948 4.552449 2.462298 2.281692 19 O 5.470518 4.053987 4.410060 2.818362 1.406462 20 H 4.040462 4.306158 4.429389 4.440815 2.193043 21 H 3.140442 2.559016 5.035758 3.747475 3.238001 22 O 5.189026 3.085849 5.360259 2.756459 3.403266 23 O 6.197443 5.553023 4.304700 4.205497 1.224061 16 17 18 19 20 16 C 0.000000 17 C 1.539758 0.000000 18 C 2.405367 1.507456 0.000000 19 O 2.406607 2.406575 1.406489 0.000000 20 H 1.113202 2.251292 3.237821 3.238982 0.000000 21 H 2.251375 1.113163 2.193106 3.239141 2.486967 22 O 3.620279 2.510241 1.224063 2.221447 4.423409 23 O 2.510274 3.620267 3.403289 2.221456 2.928465 21 22 23 21 H 0.000000 22 O 2.928539 0.000000 23 O 4.423582 4.419515 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638532 0.9146497 0.6890470 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8221150743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000223 0.000000 0.000163 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6362541. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8690412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 6.55D-15 for 1280 523. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1323. Iteration 1 A^-1*A deviation from orthogonality is 5.77D-13 for 1634 1622. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.148781818343 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7921658. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=1.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=3.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.86D-05 Max=4.46D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.01D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.51D-07 Max=2.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=3.68D-08 Max=3.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001606662 -0.000084556 -0.007561433 2 6 0.001603652 0.000082223 -0.007558675 3 6 0.036302914 0.011926426 -0.026432413 4 6 -0.000021815 0.000808862 -0.000426814 5 6 -0.000015343 -0.000814978 -0.000424261 6 6 0.036425128 -0.011962749 -0.026512625 7 1 -0.001368972 0.000390793 -0.002760807 8 1 -0.000668515 -0.000120510 0.001134773 9 1 0.001201125 0.000748801 -0.001023650 10 1 -0.001704014 -0.000783508 0.003408776 11 1 -0.001704344 0.000781962 0.003410558 12 1 0.001204807 -0.000751000 -0.001025620 13 1 -0.001366914 -0.000390622 -0.002758790 14 1 -0.000668502 0.000119158 0.001137450 15 6 -0.007401491 -0.000130708 0.006853697 16 6 -0.030769308 -0.007315117 0.034324429 17 6 -0.030863437 0.007358163 0.034393752 18 6 -0.007409665 0.000132861 0.006862499 19 8 -0.001178224 0.000002460 -0.011675658 20 1 0.000103937 0.001884406 0.001122039 21 1 0.000103555 -0.001882723 0.001124067 22 8 0.003293935 -0.002765857 -0.002806456 23 8 0.003294830 0.002766211 -0.002804837 ------------------------------------------------------------------- Cartesian Forces: Max 0.036425128 RMS 0.011599547 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 = 0.000009218 at pt 19 Maximum DWI gradient std dev = 0.001840336 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26194 NET REACTION COORDINATE UP TO THIS POINT = 3.40272 # 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 -1.029028 0.761095 1.429767 2 6 0 -1.028845 -0.761320 1.429625 3 6 0 -1.215502 -1.292919 0.006487 4 6 0 -2.389503 -0.672554 -0.673920 5 6 0 -2.389825 0.672137 -0.673753 6 6 0 -1.216146 1.292831 0.006797 7 1 0 -1.824717 1.155490 2.110798 8 1 0 -0.047495 -1.142258 1.821281 9 1 0 -1.236701 -2.407878 -0.004732 10 1 0 -3.105431 -1.303319 -1.211247 11 1 0 -3.106049 1.302675 -1.210958 12 1 0 -1.237417 2.407756 -0.004501 13 1 0 -1.824677 -1.156022 2.110309 14 1 0 -0.047635 1.142198 1.821171 15 6 0 1.333029 -1.140800 -0.220295 16 6 0 0.043679 -0.772703 -0.913376 17 6 0 0.043554 0.772587 -0.913507 18 6 0 1.332813 1.141025 -0.220539 19 8 0 2.005503 0.000211 0.250395 20 1 0 -0.036297 -1.234475 -1.925028 21 1 0 -0.036814 1.234277 -1.925128 22 8 0 1.835149 2.209069 0.103381 23 8 0 1.835550 -2.208716 0.103758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522415 0.000000 3 C 2.505888 1.530608 0.000000 4 C 2.886475 2.506824 1.492007 0.000000 5 C 2.506886 2.886393 2.388139 1.344691 0.000000 6 C 1.530555 2.505804 2.585750 2.388070 1.491956 7 H 1.119139 2.184392 3.285418 3.378665 2.882135 8 H 2.177027 1.123190 2.163427 3.454222 3.873465 9 H 3.484725 2.193567 1.115217 2.188176 3.356155 10 H 3.943121 3.402965 2.248292 1.095051 2.168736 11 H 3.403051 3.943036 3.434159 2.168728 1.095055 12 H 2.193637 3.484718 3.700756 3.356148 2.188222 13 H 2.184384 1.119137 2.194516 2.881787 3.378248 14 H 1.123196 2.177031 3.253734 3.873390 3.454195 15 C 3.452423 2.905975 2.563119 3.779189 4.165574 16 C 2.998926 2.576837 1.643870 2.446986 2.840233 17 C 2.577110 2.998862 2.588035 2.840000 2.447224 18 C 2.906226 3.452446 3.531222 4.165364 3.779324 19 O 3.343388 3.343318 3.479446 4.541260 4.541415 20 H 4.027712 3.530258 2.263777 2.723711 3.277186 21 H 3.530398 4.027518 3.392221 3.276686 2.723711 22 O 3.472671 4.334120 4.645404 5.172585 4.562511 23 O 4.334039 3.472411 3.187015 4.562417 5.172779 6 7 8 9 10 6 C 0.000000 7 H 2.194547 0.000000 8 H 3.253883 2.919244 0.000000 9 H 3.700784 4.185549 2.519985 0.000000 10 H 3.434097 4.326886 4.309656 2.483522 0.000000 11 H 2.248279 3.563361 4.952467 4.326390 2.605994 12 H 1.115185 2.527366 4.165573 4.815634 4.326405 13 H 3.285110 2.311512 1.800584 2.527104 3.562970 14 H 2.163345 1.800578 2.284457 4.165434 4.952396 15 C 3.531632 4.547340 2.464524 2.873232 4.550640 16 C 2.588496 4.044065 2.761020 2.266893 3.207362 17 C 1.644523 3.575398 3.339759 3.546869 3.783403 18 C 2.563575 3.924963 3.359711 4.386762 5.162783 19 O 3.479832 4.412069 2.826255 4.046710 5.473320 20 H 3.392826 5.019787 3.747460 2.550564 3.151794 21 H 2.264198 4.414918 4.436622 4.288700 4.045421 22 O 3.187354 4.305157 4.210336 5.546544 6.202778 23 O 4.645760 5.361310 2.762802 3.080611 5.192522 11 12 13 14 15 11 H 0.000000 12 H 2.483652 0.000000 13 H 4.326421 4.185428 0.000000 14 H 4.309694 2.519980 2.919468 0.000000 15 C 5.163081 4.387028 3.924672 3.359449 0.000000 16 C 3.783720 3.547194 3.574963 3.339601 1.509398 17 C 3.207720 2.267367 4.043919 2.761049 2.409220 18 C 4.550885 2.873562 4.547418 2.464593 2.281825 19 O 5.473567 4.046947 4.412078 2.826102 1.405587 20 H 4.046035 4.289167 4.414567 4.436520 2.188594 21 H 3.151971 2.550943 5.019436 3.747447 3.228610 22 O 5.192733 3.080873 5.361523 2.762951 3.402722 23 O 6.203044 5.546771 4.304843 4.210050 1.223921 16 17 18 19 20 16 C 0.000000 17 C 1.545291 0.000000 18 C 2.409200 1.509351 0.000000 19 O 2.408426 2.408418 1.405613 0.000000 20 H 1.114930 2.248966 3.228428 3.228911 0.000000 21 H 2.249020 1.114897 2.188652 3.229069 2.468752 22 O 3.624104 2.511445 1.223922 2.220291 4.413021 23 O 2.511474 3.624121 3.402746 2.220303 2.927274 21 22 23 21 H 0.000000 22 O 2.927339 0.000000 23 O 4.413200 4.417786 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2686364 0.9179655 0.6901898 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3212680188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000252 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6344847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8639427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1246. Iteration 1 A*A^-1 deviation from orthogonality is 5.45D-15 for 1246 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 302. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-12 for 1605 1588. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.155813363954 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7885599. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.26D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=3.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.85D-05 Max=4.59D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.01D-05 Max=1.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.62D-06 Max=1.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.52D-07 Max=2.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=3.67D-08 Max=3.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.001418201 -0.000065865 -0.007680929 2 6 0.001411582 0.000062397 -0.007671691 3 6 0.029867342 0.009460509 -0.022293113 4 6 0.000211185 0.000556148 0.000089791 5 6 0.000223407 -0.000563351 0.000090874 6 6 0.030009161 -0.009510295 -0.022386543 7 1 -0.001330255 0.000316594 -0.002688893 8 1 -0.000694817 -0.000157672 0.001046466 9 1 0.001143742 0.000607229 -0.001003415 10 1 -0.001548820 -0.000714680 0.003315194 11 1 -0.001548177 0.000713759 0.003317261 12 1 0.001148293 -0.000610447 -0.001005906 13 1 -0.001327791 -0.000315674 -0.002684653 14 1 -0.000695064 0.000156261 0.001049555 15 6 -0.007273447 -0.000165029 0.007152196 16 6 -0.024712642 -0.005371848 0.029757826 17 6 -0.024815969 0.005423732 0.029839749 18 6 -0.007285228 0.000169677 0.007165831 19 8 -0.000828181 0.000003783 -0.011658418 20 1 0.000048263 0.001730428 0.001075049 21 1 0.000047159 -0.001727429 0.001078570 22 8 0.003266313 -0.002602468 -0.002953469 23 8 0.003265743 0.002604243 -0.002951332 ------------------------------------------------------------------- Cartesian Forces: Max 0.030009161 RMS 0.009790857 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 = 0.000010233 at pt 19 Maximum DWI gradient std dev = 0.002566453 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26191 NET REACTION COORDINATE UP TO THIS POINT = 3.66462 # 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 -1.028389 0.761067 1.425768 2 6 0 -1.028210 -0.761294 1.425633 3 6 0 -1.201824 -1.288731 -0.003906 4 6 0 -2.389349 -0.672297 -0.673698 5 6 0 -2.389663 0.671876 -0.673531 6 6 0 -1.202393 1.288614 -0.003645 7 1 0 -1.832950 1.157182 2.094775 8 1 0 -0.051764 -1.143387 1.827453 9 1 0 -1.229957 -2.404772 -0.010803 10 1 0 -3.114921 -1.307719 -1.191418 11 1 0 -3.115532 1.307072 -1.191116 12 1 0 -1.230643 2.404628 -0.010590 13 1 0 -1.832892 -1.157705 2.094319 14 1 0 -0.051906 1.143319 1.827364 15 6 0 1.329349 -1.140907 -0.216509 16 6 0 0.032558 -0.774967 -0.899262 17 6 0 0.032380 0.774879 -0.899349 18 6 0 1.329126 1.141135 -0.216744 19 8 0 2.005295 0.000212 0.245879 20 1 0 -0.035996 -1.224541 -1.919050 21 1 0 -0.036521 1.224367 -1.919126 22 8 0 1.836434 2.208106 0.102210 23 8 0 1.836834 -2.207751 0.102589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522361 0.000000 3 C 2.505139 1.533594 0.000000 4 C 2.883488 2.503559 1.496271 0.000000 5 C 2.503613 2.883404 2.388167 1.344173 0.000000 6 C 1.533560 2.505055 2.577346 2.388098 1.496237 7 H 1.118836 2.185384 3.284093 3.364671 2.865130 8 H 2.177635 1.122900 2.167404 3.455718 3.875032 9 H 3.482371 2.192047 1.116417 2.187484 3.354085 10 H 3.934864 3.391444 2.251774 1.094646 2.170944 11 H 3.391515 3.934771 3.436560 2.170937 1.094648 12 H 2.192105 3.482352 3.693478 3.354069 2.187521 13 H 2.185377 1.118836 2.194985 2.864817 3.364276 14 H 1.122905 2.177638 3.254340 3.874972 3.455698 15 C 3.445796 2.898072 2.544384 3.775888 4.162463 16 C 2.981741 2.555495 1.609135 2.434554 2.830453 17 C 2.555698 2.981647 2.565846 2.830196 2.434727 18 C 2.898306 3.445819 3.515004 4.162258 3.776009 19 O 3.342795 3.342734 3.465455 4.539910 4.540055 20 H 4.014386 3.519374 2.243001 2.719218 3.269168 21 H 3.519484 4.014188 3.367738 3.268673 2.719196 22 O 3.471734 4.333009 4.633588 5.172619 4.563077 23 O 4.332920 3.471479 3.176379 4.562988 5.172803 6 7 8 9 10 6 C 0.000000 7 H 2.195049 0.000000 8 H 3.254458 2.921763 0.000000 9 H 3.693496 4.181456 2.521590 0.000000 10 H 3.436497 4.303283 4.303896 2.480013 0.000000 11 H 2.251784 3.530519 4.950069 4.327391 2.614791 12 H 1.116393 2.520209 4.166122 4.809400 4.327398 13 H 3.283818 2.314887 1.801067 2.519970 3.530179 14 H 2.167331 1.801060 2.286706 4.166007 4.950019 15 C 3.515338 4.541296 2.466832 2.861768 4.553000 16 C 2.566243 4.022135 2.752784 2.244898 3.205589 17 C 1.609619 3.548293 3.335007 3.534571 3.785237 18 C 2.544749 3.916899 3.362237 4.377759 5.166858 19 O 3.465761 4.414648 2.835611 4.039392 5.476597 20 H 3.368265 5.001243 3.747415 2.541632 3.164829 21 H 2.243313 4.398075 4.432082 4.270437 4.051859 22 O 3.176655 4.305709 4.215953 5.540231 6.208897 23 O 4.633871 5.362731 2.770348 3.075205 5.196575 11 12 13 14 15 11 H 0.000000 12 H 2.480137 0.000000 13 H 4.302833 4.181335 0.000000 14 H 4.303934 2.521586 2.921966 0.000000 15 C 5.167149 4.377988 3.916628 3.361988 0.000000 16 C 3.785570 3.534861 3.547946 3.334883 1.510540 17 C 3.205886 2.245262 4.021961 2.752783 2.412185 18 C 4.553232 2.862050 4.541369 2.466907 2.282042 19 O 5.476834 4.039590 4.414656 2.835465 1.404585 20 H 4.052467 4.270863 4.397776 4.432001 2.183989 21 H 3.164988 2.541939 5.000895 3.747398 3.218544 22 O 5.196780 3.075436 5.362940 2.770515 3.402146 23 O 6.209154 5.540421 4.305401 4.215668 1.223733 16 17 18 19 20 16 C 0.000000 17 C 1.549846 0.000000 18 C 2.412129 1.510510 0.000000 19 O 2.409137 2.409159 1.404610 0.000000 20 H 1.116595 2.245473 3.218357 3.217733 0.000000 21 H 2.245491 1.116572 2.184038 3.217890 2.448908 22 O 3.627070 2.512343 1.223732 2.218997 4.401653 23 O 2.512367 3.627123 3.402173 2.219012 2.925957 21 22 23 21 H 0.000000 22 O 2.926005 0.000000 23 O 4.401844 4.415857 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2737505 0.9213619 0.6912729 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.8455227598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000298 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6341371. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8629248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 6.15D-15 for 1442 675. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 4.84D-11 for 1361 1357. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.161543748590 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7878430. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.28D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=1.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=3.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.84D-05 Max=4.69D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.01D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.62D-06 Max=1.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.52D-07 Max=2.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 28 RMS=3.66D-08 Max=3.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.84D-09 Max=4.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000964281 -0.000011115 -0.007381673 2 6 0.000954095 0.000006098 -0.007366292 3 6 0.021481842 0.006173115 -0.016776672 4 6 0.000246227 0.000307447 0.000662645 5 6 0.000264776 -0.000315895 0.000661538 6 6 0.021618991 -0.006227616 -0.016865756 7 1 -0.001233343 0.000200921 -0.002461454 8 1 -0.000705757 -0.000187552 0.000904784 9 1 0.001000860 0.000400983 -0.000930262 10 1 -0.001349023 -0.000585522 0.003090620 11 1 -0.001347124 0.000585368 0.003092760 12 1 0.001006047 -0.000404708 -0.000933128 13 1 -0.001230631 -0.000199285 -0.002454992 14 1 -0.000706320 0.000186145 0.000908090 15 6 -0.006644504 -0.000230718 0.007179602 16 6 -0.016958458 -0.003079535 0.023318715 17 6 -0.017047509 0.003130159 0.023396114 18 6 -0.006658607 0.000238075 0.007198245 19 8 -0.000241872 0.000005200 -0.011185437 20 1 0.000068044 0.001485527 0.000924007 21 1 0.000066656 -0.001481229 0.000928363 22 8 0.003226863 -0.002279700 -0.002956100 23 8 0.003224468 0.002283837 -0.002953717 ------------------------------------------------------------------- Cartesian Forces: Max 0.023396114 RMS 0.007410762 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 = 0.000010418 at pt 19 Maximum DWI gradient std dev = 0.004040169 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26178 NET REACTION COORDINATE UP TO THIS POINT = 3.92640 # 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 -1.027980 0.761083 1.420631 2 6 0 -1.027810 -0.761314 1.420509 3 6 0 -1.189490 -1.285539 -0.013942 4 6 0 -2.389206 -0.672108 -0.672921 5 6 0 -2.389504 0.671680 -0.672757 6 6 0 -1.189967 1.285384 -0.013740 7 1 0 -1.843297 1.158337 2.075543 8 1 0 -0.057607 -1.145181 1.834507 9 1 0 -1.222341 -2.402483 -0.018286 10 1 0 -3.126391 -1.312523 -1.166811 11 1 0 -3.126981 1.311878 -1.166493 12 1 0 -1.222982 2.402308 -0.018097 13 1 0 -1.843214 -1.158843 2.075149 14 1 0 -0.057754 1.145101 1.834446 15 6 0 1.324955 -1.141110 -0.211379 16 6 0 0.023180 -0.776420 -0.885000 17 6 0 0.022948 0.776365 -0.885037 18 6 0 1.324722 1.141345 -0.211599 19 8 0 2.005451 0.000216 0.240050 20 1 0 -0.035000 -1.213430 -1.912564 21 1 0 -0.035535 1.213297 -1.912604 22 8 0 1.838207 2.207018 0.100646 23 8 0 1.838605 -2.206661 0.101026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522397 0.000000 3 C 2.504546 1.535774 0.000000 4 C 2.879224 2.498761 1.499957 0.000000 5 C 2.498803 2.879139 2.388468 1.343788 0.000000 6 C 1.535758 2.504464 2.570923 2.388403 1.499942 7 H 1.118687 2.186126 3.281150 3.347029 2.843999 8 H 2.178706 1.122516 2.172009 3.456493 3.876222 9 H 3.480863 2.191212 1.117436 2.187309 3.352772 10 H 3.924032 3.376699 2.254201 1.094303 2.173511 11 H 3.376743 3.923930 3.439306 2.173506 1.094304 12 H 2.191252 3.480831 3.688002 3.352747 2.187334 13 H 2.186119 1.118690 2.192649 2.843749 3.346675 14 H 1.122520 2.178709 3.256590 3.876185 3.456480 15 C 3.437747 2.888392 2.526316 3.771999 4.158880 16 C 2.963914 2.533807 1.577501 2.423935 2.821894 17 C 2.533928 2.963797 2.545635 2.821622 2.424035 18 C 2.888595 3.437774 3.500013 4.158688 3.772098 19 O 3.342813 3.342766 3.453306 4.538562 4.538690 20 H 3.999363 3.507059 2.223244 2.715149 3.261051 21 H 3.507122 3.999168 3.343757 3.260573 2.715096 22 O 3.471040 4.332099 4.623638 5.172890 4.563875 23 O 4.331994 3.470792 3.167182 4.563796 5.173055 6 7 8 9 10 6 C 0.000000 7 H 2.192735 0.000000 8 H 3.256670 2.924548 0.000000 9 H 3.688012 4.177217 2.523936 0.000000 10 H 3.439248 4.273680 4.295736 2.476395 0.000000 11 H 2.254233 3.490304 4.946129 4.329263 2.624401 12 H 1.117421 2.513083 4.168323 4.804792 4.329259 13 H 3.280920 2.317180 1.801801 2.512885 3.490052 14 H 2.171953 1.801795 2.290282 4.168241 4.946109 15 C 3.500253 4.533795 2.469240 2.849047 4.555954 16 C 2.545949 3.998979 2.745583 2.224095 3.207276 17 C 1.577790 3.520484 3.330878 3.522368 3.789615 18 C 2.526570 3.907384 3.365350 4.368480 5.171683 19 O 3.453515 4.418500 2.847882 4.032163 5.480725 20 H 3.344183 4.979982 3.747761 2.532177 3.181614 21 H 2.223420 4.379081 4.427612 4.250979 4.060710 22 O 3.167385 4.307368 4.223461 5.534311 6.216176 23 O 4.623829 5.364544 2.779805 3.069524 5.201739 11 12 13 14 15 11 H 0.000000 12 H 2.476503 0.000000 13 H 4.273262 4.177100 0.000000 14 H 4.295766 2.523934 2.924716 0.000000 15 C 5.171957 4.368656 3.907150 3.365122 0.000000 16 C 3.789953 3.522606 3.520249 3.330793 1.510425 17 C 3.207498 2.224324 3.998786 2.745554 2.413659 18 C 4.556157 2.849257 4.533861 2.469323 2.282455 19 O 5.480938 4.032303 4.418509 2.847749 1.403384 20 H 4.061300 4.251338 4.378867 4.427559 2.179160 21 H 3.181736 2.532378 4.979652 3.747737 3.207544 22 O 5.201924 3.069709 5.364750 2.780000 3.401581 23 O 6.216411 5.534447 4.307073 4.223178 1.223450 16 17 18 19 20 16 C 0.000000 17 C 1.552785 0.000000 18 C 2.413566 1.510412 0.000000 19 O 2.407966 2.408017 1.403408 0.000000 20 H 1.118147 2.240191 3.207349 3.204703 0.000000 21 H 2.240177 1.118135 2.179196 3.204857 2.426728 22 O 3.628598 2.512669 1.223448 2.217517 4.388780 23 O 2.512689 3.628688 3.401610 2.217536 2.924286 21 22 23 21 H 0.000000 22 O 2.924306 0.000000 23 O 4.388989 4.413679 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2792944 0.9247430 0.6921679 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.3859014196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000380 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6316537. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8558163. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1583. Iteration 1 A*A^-1 deviation from orthogonality is 5.77D-15 for 1642 169. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 4.60D-10 for 1447 1443. Iteration 2 A*A^-1 deviation from unit magnitude is 5.11D-15 for 61. Iteration 2 A*A^-1 deviation from orthogonality is 6.88D-15 for 1342 311. Iteration 2 A^-1*A deviation from unit magnitude is 1.44D-15 for 1099. Iteration 2 A^-1*A deviation from orthogonality is 6.66D-16 for 1604 281. Error on total polarization charges = -0.00023 SCF Done: E(RAM1) = -0.165669705189 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9965 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7828068. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.31D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=1.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=3.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.84D-05 Max=4.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.00D-05 Max=1.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.53D-07 Max=2.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=3.63D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.84D-09 Max=4.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 0.000110985 0.000093354 -0.006438715 2 6 0.000098848 -0.000100098 -0.006420040 3 6 0.011858283 0.002406942 -0.010408381 4 6 -0.000046103 0.000057383 0.001295223 5 6 -0.000022520 -0.000066760 0.001291287 6 6 0.011958185 -0.002452189 -0.010470361 7 1 -0.001042260 0.000037213 -0.002001458 8 1 -0.000688608 -0.000197732 0.000685303 9 1 0.000739417 0.000149125 -0.000780124 10 1 -0.001078686 -0.000358599 0.002658551 11 1 -0.001075503 0.000359147 0.002660264 12 1 0.000744414 -0.000152366 -0.000782849 13 1 -0.001039795 -0.000035285 -0.001993701 14 1 -0.000689493 0.000196415 0.000688342 15 6 -0.005242820 -0.000323694 0.006725426 16 6 -0.008368352 -0.000824739 0.015253994 17 6 -0.008415397 0.000859949 0.015304552 18 6 -0.005255670 0.000333221 0.006747600 19 8 0.000754342 0.000006203 -0.009944661 20 1 0.000174703 0.001111206 0.000667502 21 1 0.000173982 -0.001106359 0.000671277 22 8 0.003178177 -0.001700933 -0.002705440 23 8 0.003173872 0.001708595 -0.002703591 ------------------------------------------------------------------- Cartesian Forces: Max 0.015304552 RMS 0.004708047 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 = 0.000008749 at pt 33 Maximum DWI gradient std dev = 0.007287151 at pt 73 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.18768 # 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 -1.028693 0.761249 1.413726 2 6 0 -1.028537 -0.761489 1.413626 3 6 0 -1.180378 -1.284598 -0.023110 4 6 0 -2.389593 -0.672030 -0.670782 5 6 0 -2.389861 0.671590 -0.670625 6 6 0 -1.180763 1.284399 -0.022962 7 1 0 -1.857155 1.157809 2.052585 8 1 0 -0.066492 -1.148100 1.842446 9 1 0 -1.214485 -2.402176 -0.027865 10 1 0 -3.141806 -1.317035 -1.134761 11 1 0 -3.142348 1.316402 -1.134429 12 1 0 -1.215064 2.401964 -0.027709 13 1 0 -1.857037 -1.158290 2.052290 14 1 0 -0.066647 1.148004 1.842425 15 6 0 1.319984 -1.141535 -0.203892 16 6 0 0.017399 -0.776592 -0.871482 17 6 0 0.017138 0.776567 -0.871479 18 6 0 1.319739 1.141781 -0.204085 19 8 0 2.006957 0.000221 0.232010 20 1 0 -0.031222 -1.201497 -1.906022 21 1 0 -0.031755 1.201425 -1.906022 22 8 0 1.841153 2.205926 0.098464 23 8 0 1.841547 -2.205559 0.098844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522738 0.000000 3 C 2.504595 1.536525 0.000000 4 C 2.872544 2.491030 1.502305 0.000000 5 C 2.491051 2.872459 2.389309 1.343620 0.000000 6 C 1.536517 2.504519 2.568997 2.389258 1.502305 7 H 1.118816 2.185997 3.275957 3.323933 2.817101 8 H 2.180653 1.122001 2.177079 3.455395 3.876189 9 H 3.481373 2.191877 1.118108 2.188064 3.353011 10 H 3.908874 3.356905 2.254777 1.094136 2.176114 11 H 3.356907 3.908761 3.442319 2.176113 1.094135 12 H 2.191898 3.481332 3.686728 3.352984 2.188077 13 H 2.185988 1.118818 2.186574 2.816947 3.323647 14 H 1.122004 2.180657 3.261620 3.876184 3.455388 15 C 3.428346 2.876864 2.510967 3.768206 4.155504 16 C 2.946429 2.513152 1.553214 2.417607 2.816466 17 C 2.513197 2.946313 2.530252 2.816215 2.417645 18 C 2.877021 3.428385 3.488646 4.155341 3.768272 19 O 3.345263 3.345242 3.446005 4.538348 4.538447 20 H 3.983472 3.494039 2.207447 2.714418 3.255433 21 H 3.494048 3.983299 3.323403 3.255004 2.714332 22 O 3.471747 4.332473 4.618245 5.174319 4.565870 23 O 4.332336 3.471508 3.161498 4.565805 5.174445 6 7 8 9 10 6 C 0.000000 7 H 2.186648 0.000000 8 H 3.261657 2.927089 0.000000 9 H 3.686732 4.173103 2.527579 0.000000 10 H 3.442273 4.234898 4.283673 2.473320 0.000000 11 H 2.254816 3.440048 4.939276 4.332315 2.633437 12 H 1.118101 2.507553 4.173686 4.804139 4.332303 13 H 3.275782 2.316099 1.802828 2.507423 3.439931 14 H 2.177045 1.802826 2.296104 4.173642 4.939297 15 C 3.488786 4.524697 2.471812 2.836148 4.561237 16 C 2.530467 3.975680 2.740523 2.207204 3.215894 17 C 1.553332 3.494062 3.328172 3.511835 3.798870 18 C 2.511107 3.896854 3.369493 4.360387 5.178544 19 O 3.446112 4.425592 2.865543 4.027001 5.487530 20 H 3.323709 4.956907 3.749014 2.523730 3.206856 21 H 2.207492 4.359422 4.424081 4.232288 4.075525 22 O 3.161635 4.312148 4.234392 5.530595 6.225912 23 O 4.618333 5.367471 2.792665 3.064971 5.210092 11 12 13 14 15 11 H 0.000000 12 H 2.473398 0.000000 13 H 4.234537 4.173000 0.000000 14 H 4.283684 2.527583 2.927205 0.000000 15 C 5.178779 4.360492 3.896678 3.369294 0.000000 16 C 3.799179 3.511999 3.493945 3.328126 1.508505 17 C 3.216040 2.207303 3.975503 2.740485 2.412923 18 C 4.561387 2.836265 4.524760 2.471903 2.283316 19 O 5.487698 4.027064 4.425609 2.865427 1.401980 20 H 4.076061 4.232549 4.359323 4.424055 2.174075 21 H 3.206925 2.523803 4.956626 3.748990 3.195920 22 O 5.210236 3.065096 5.367680 2.792902 3.401254 23 O 6.226104 5.530656 4.311872 4.234107 1.223039 16 17 18 19 20 16 C 0.000000 17 C 1.553159 0.000000 18 C 2.412812 1.508498 0.000000 19 O 2.404054 2.404118 1.402001 0.000000 20 H 1.119455 2.232791 3.195721 3.188963 0.000000 21 H 2.232765 1.119453 2.174093 3.189109 2.402922 22 O 3.627987 2.512148 1.223035 2.215956 4.374275 23 O 2.512169 3.628095 3.401284 2.215978 2.921454 21 22 23 21 H 0.000000 22 O 2.921433 0.000000 23 O 4.374504 4.411485 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2851279 0.9275267 0.6924141 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8710971493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000528 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6334297. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8608908. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 1247. Iteration 1 A*A^-1 deviation from orthogonality is 1.09D-14 for 1247 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 325. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-13 for 1693 1677. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.168159809815 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9965 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7864036. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.32D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.84D-05 Max=4.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.00D-05 Max=1.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.60D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.53D-07 Max=2.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=3.57D-08 Max=3.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=4.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001200277 0.000217184 -0.004584260 2 6 -0.001210177 -0.000225022 -0.004569128 3 6 0.003466427 -0.000609754 -0.004849274 4 6 -0.000831966 -0.000162308 0.001860984 5 6 -0.000808807 0.000153621 0.001854126 6 6 0.003511003 0.000585624 -0.004873667 7 1 -0.000720518 -0.000128087 -0.001259686 8 1 -0.000614567 -0.000157082 0.000373159 9 1 0.000356452 -0.000058695 -0.000536981 10 1 -0.000696361 -0.000016968 0.001927189 11 1 -0.000692684 0.000017704 0.001927554 12 1 0.000359767 0.000056928 -0.000538659 13 1 -0.000719258 0.000129250 -0.001253257 14 1 -0.000615617 0.000155932 0.000375063 15 6 -0.002791186 -0.000392916 0.005363393 16 6 -0.001543334 0.000426884 0.007096674 17 6 -0.001542351 -0.000415325 0.007109927 18 6 -0.002796559 0.000402632 0.005383807 19 8 0.002271152 0.000005626 -0.007482406 20 1 0.000326436 0.000599137 0.000360486 21 1 0.000327506 -0.000595796 0.000362026 22 8 0.003085131 -0.000820202 -0.002023408 23 8 0.003079789 0.000831634 -0.002023661 ------------------------------------------------------------------- Cartesian Forces: Max 0.007482406 RMS 0.002439609 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 = 0.000004674 at pt 33 Maximum DWI gradient std dev = 0.014092352 at pt 49 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25928 NET REACTION COORDINATE UP TO THIS POINT = 4.44696 # 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 -1.033113 0.761698 1.405676 2 6 0 -1.032973 -0.761957 1.405601 3 6 0 -1.177332 -1.286939 -0.030729 4 6 0 -2.392360 -0.672086 -0.665928 5 6 0 -2.392584 0.671630 -0.665789 6 6 0 -1.177653 1.286705 -0.030616 7 1 0 -1.874177 1.154560 2.030739 8 1 0 -0.079508 -1.151639 1.849021 9 1 0 -1.209910 -2.404730 -0.038787 10 1 0 -3.161764 -1.318619 -1.098458 11 1 0 -3.162222 1.317999 -1.098145 12 1 0 -1.210431 2.404488 -0.038657 13 1 0 -1.874028 -1.155021 2.030551 14 1 0 -0.079673 1.151518 1.849034 15 6 0 1.316789 -1.142218 -0.194357 16 6 0 0.016906 -0.775899 -0.861454 17 6 0 0.016663 0.775885 -0.861442 18 6 0 1.316543 1.142483 -0.194515 19 8 0 2.012468 0.000228 0.221991 20 1 0 -0.021598 -1.192536 -1.900647 21 1 0 -0.022083 1.192510 -1.900632 22 8 0 1.846483 2.205408 0.095927 23 8 0 1.846868 -2.205019 0.096304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523655 0.000000 3 C 2.506187 1.536064 0.000000 4 C 2.862662 2.479364 1.502603 0.000000 5 C 2.479363 2.862581 2.390843 1.343715 0.000000 6 C 1.536053 2.506126 2.573644 2.390815 1.502604 7 H 1.119122 2.184367 3.270499 3.298054 2.788052 8 H 2.183295 1.121414 2.181051 3.450250 3.872842 9 H 3.484824 2.194600 1.118295 2.189418 3.354972 10 H 3.889674 3.333457 2.253668 1.094107 2.177138 11 H 3.333421 3.889558 3.444542 2.177139 1.094106 12 H 2.194607 3.484788 3.691584 3.354956 2.189424 13 H 2.184358 1.119122 2.179832 2.787992 3.297849 14 H 1.121416 2.183301 3.268706 3.872865 3.450244 15 C 3.421555 2.868074 2.503669 3.768446 4.155928 16 C 2.933705 2.498396 1.541905 2.419415 2.817670 17 C 2.498411 2.933630 2.524075 2.817488 2.419426 18 C 2.868185 3.421621 3.485445 4.155821 3.768477 19 O 3.355072 3.355082 3.448984 4.543448 4.543503 20 H 3.971645 3.484187 2.200278 2.723216 3.259073 21 H 3.484172 3.971527 3.313428 3.258746 2.723128 22 O 3.477328 4.337254 4.621254 5.179593 4.571911 23 O 4.337067 3.477092 3.163035 4.571863 5.179657 6 7 8 9 10 6 C 0.000000 7 H 2.179861 0.000000 8 H 3.268712 2.927868 0.000000 9 H 3.691585 4.170460 2.532166 0.000000 10 H 3.444517 4.191225 4.267999 2.472301 0.000000 11 H 2.253689 3.387578 4.928288 4.335029 2.636618 12 H 1.118293 2.507046 4.181908 4.809218 4.335021 13 H 3.270378 2.309581 1.803681 2.506988 3.387585 14 H 2.181036 1.803683 2.303158 4.181890 4.928344 15 C 3.485501 4.517577 2.474899 2.828842 4.572303 16 C 2.524202 3.958238 2.738093 2.198853 3.233367 17 C 1.541947 3.476116 3.327343 3.506788 3.813860 18 C 2.503732 3.890063 3.374610 4.357744 5.189351 19 O 3.449015 4.439601 2.889704 4.029336 5.500511 20 H 3.313625 4.939302 3.750338 2.519528 3.243462 21 H 2.200267 4.345961 4.422469 4.221083 4.099616 22 O 3.163135 4.323319 4.248828 5.532907 6.239219 23 O 4.621252 5.373545 2.809368 3.066272 5.224897 11 12 13 14 15 11 H 0.000000 12 H 2.472340 0.000000 13 H 4.190944 4.170382 0.000000 14 H 4.267984 2.532177 2.927931 0.000000 15 C 5.189512 4.357775 3.889948 3.374430 0.000000 16 C 3.814090 3.506880 3.476070 3.327313 1.506288 17 C 3.233454 2.198882 3.958123 2.738076 2.411317 18 C 4.572383 2.828877 4.517652 2.474993 2.284701 19 O 5.500609 4.029327 4.439633 2.889600 1.400892 20 H 4.100038 4.221245 4.345943 4.422451 2.169156 21 H 3.243487 2.519526 4.939110 3.750332 3.186677 22 O 5.224981 3.066344 5.373774 2.809652 3.401682 23 O 6.239338 5.532887 4.323063 4.248525 1.222707 16 17 18 19 20 16 C 0.000000 17 C 1.551784 0.000000 18 C 2.411234 1.506278 0.000000 19 O 2.399686 2.399731 1.400905 0.000000 20 H 1.120264 2.226229 3.186506 3.172650 0.000000 21 H 2.226217 1.120265 2.169161 3.172769 2.385046 22 O 3.626585 2.511639 1.222703 2.215008 4.361428 23 O 2.511662 3.626668 3.401704 2.215025 2.916179 21 22 23 21 H 0.000000 22 O 2.916119 0.000000 23 O 4.361644 4.410427 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900775 0.9277290 0.6909272 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0605119726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000711 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6344909. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8639427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1352. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 1321 11. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 894. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-13 for 1550 1462. Error on total polarization charges = -0.00024 SCF Done: E(RAM1) = -0.169475669811 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9964 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7885632. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=1.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=3.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.84D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.93D-06 Max=1.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 65 RMS=2.52D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=3.47D-08 Max=3.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.78D-09 Max=4.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002251338 0.000209547 -0.002328123 2 6 -0.002256019 -0.000216719 -0.002321295 3 6 -0.000067731 -0.001044650 -0.002169748 4 6 -0.001698572 -0.000212816 0.001811212 5 6 -0.001683617 0.000207222 0.001802807 6 6 -0.000052852 0.001036033 -0.002177565 7 1 -0.000397071 -0.000122938 -0.000537973 8 1 -0.000450764 -0.000056453 0.000101200 9 1 0.000044737 -0.000077125 -0.000285529 10 1 -0.000305883 0.000203462 0.001055544 11 1 -0.000303617 -0.000202870 0.001054102 12 1 0.000045970 0.000076479 -0.000286008 13 1 -0.000397101 0.000122903 -0.000535218 14 1 -0.000451420 0.000055517 0.000101640 15 6 -0.000182307 -0.000286352 0.002991971 16 6 0.000513822 0.000195990 0.002397857 17 6 0.000525267 -0.000195311 0.002395827 18 6 -0.000179406 0.000293462 0.003002725 19 8 0.003368343 0.000003131 -0.004361082 20 1 0.000322143 0.000171790 0.000162742 21 1 0.000324025 -0.000171175 0.000162693 22 8 0.002768692 -0.000170799 -0.001017290 23 8 0.002764699 0.000181670 -0.001020490 ------------------------------------------------------------------- Cartesian Forces: Max 0.004361082 RMS 0.001359277 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 = 0.000000298 at pt 20 Maximum DWI gradient std dev = 0.023231583 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25671 NET REACTION COORDINATE UP TO THIS POINT = 4.70367 # 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 -1.042668 0.762194 1.399402 2 6 0 -1.042541 -0.762480 1.399347 3 6 0 -1.178876 -1.289456 -0.036813 4 6 0 -2.398737 -0.672146 -0.659685 5 6 0 -2.398919 0.671675 -0.659579 6 6 0 -1.179157 1.289199 -0.036723 7 1 0 -1.891571 1.152039 2.015902 8 1 0 -0.094720 -1.153430 1.852545 9 1 0 -1.210467 -2.407211 -0.048330 10 1 0 -3.181236 -1.317683 -1.069121 11 1 0 -3.181608 1.317066 -1.068880 12 1 0 -1.210953 2.406948 -0.048210 13 1 0 -1.891413 -1.152503 2.015775 14 1 0 -0.094885 1.153276 1.852568 15 6 0 1.318345 -1.142697 -0.186954 16 6 0 0.018912 -0.775622 -0.854786 17 6 0 0.018701 0.775610 -0.854783 18 6 0 1.318112 1.142982 -0.187089 19 8 0 2.022757 0.000235 0.212118 20 1 0 -0.010110 -1.188837 -1.896123 21 1 0 -0.010528 1.188817 -1.896119 22 8 0 1.854325 2.205230 0.094090 23 8 0 1.854701 -2.204814 0.094455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524674 0.000000 3 C 2.508094 1.535854 0.000000 4 C 2.852384 2.467193 1.502365 0.000000 5 C 2.467188 2.852322 2.392149 1.343821 0.000000 6 C 1.535845 2.508057 2.578655 2.392139 1.502366 7 H 1.119235 2.183202 3.268404 3.277748 2.765203 8 H 2.184848 1.120979 2.182561 3.442591 3.866667 9 H 3.488440 2.197523 1.118261 2.190021 3.356424 10 H 3.872076 3.312945 2.252977 1.093921 2.176532 11 H 3.312909 3.871985 3.445294 2.176532 1.093919 12 H 2.197525 3.488418 3.696561 3.356419 2.190024 13 H 2.183197 1.119235 2.177058 2.765178 3.277607 14 H 1.120980 2.184853 3.272879 3.866693 3.442585 15 C 3.423378 2.869616 2.506032 3.776452 4.163337 16 C 2.928002 2.491580 1.538766 2.427714 2.824656 17 C 2.491593 2.927978 2.523443 2.824547 2.427713 18 C 2.869710 3.423484 3.489167 4.163292 3.776466 19 O 3.374471 3.374507 3.460596 4.556506 4.556524 20 H 3.966509 3.479629 2.198448 2.738848 3.270620 21 H 3.479624 3.966448 3.311177 3.270396 2.738773 22 O 3.489808 4.347738 4.629284 5.189990 4.583654 23 O 4.347502 3.489568 3.171388 4.583616 5.189994 6 7 8 9 10 6 C 0.000000 7 H 2.177066 0.000000 8 H 3.272885 2.927549 0.000000 9 H 3.696561 4.170517 2.535781 0.000000 10 H 3.445286 4.156937 4.253199 2.472452 0.000000 11 H 2.252983 3.347731 4.915990 4.335569 2.634749 12 H 1.118260 2.509700 4.187498 4.814159 4.335568 13 H 3.268328 2.304541 1.804093 2.509684 3.347762 14 H 2.182554 1.804095 2.306706 4.187482 4.916042 15 C 3.489155 4.519064 2.481215 2.830742 4.588581 16 C 2.523506 3.950527 2.735927 2.196321 3.252802 17 C 1.538785 3.468669 3.326212 3.505933 3.829806 18 C 2.506062 3.892983 3.380785 4.360830 5.203556 19 O 3.460579 4.461194 2.916445 4.039476 5.519061 20 H 3.311299 4.931890 3.749791 2.517862 3.279722 21 H 2.198437 4.340919 4.421051 4.217297 4.125513 22 O 3.171473 4.339851 4.262808 5.539661 6.254666 23 O 4.629215 5.384698 2.827814 3.075159 5.244195 11 12 13 14 15 11 H 0.000000 12 H 2.472466 0.000000 13 H 4.156738 4.170462 0.000000 14 H 4.253180 2.535795 2.927587 0.000000 15 C 5.203634 4.360800 3.892899 3.380586 0.000000 16 C 3.829949 3.505978 3.468646 3.326163 1.506410 17 C 3.252843 2.196331 3.950476 2.735924 2.411425 18 C 4.588610 2.830737 4.519172 2.481304 2.285679 19 O 5.519096 4.039421 4.461246 2.916331 1.400624 20 H 4.125807 4.217402 4.340918 4.421015 2.165221 21 H 3.279713 2.517863 4.931777 3.749805 3.181683 22 O 5.244231 3.075202 5.384960 2.828121 3.402186 23 O 6.254710 5.539579 4.339609 4.262466 1.222686 16 17 18 19 20 16 C 0.000000 17 C 1.551232 0.000000 18 C 2.411386 1.506402 0.000000 19 O 2.399090 2.399109 1.400629 0.000000 20 H 1.120702 2.223572 3.181565 3.160874 0.000000 21 H 2.223569 1.120703 2.165219 3.160956 2.377654 22 O 3.626924 2.512705 1.222684 2.214566 4.353936 23 O 2.512722 3.626965 3.402195 2.214572 2.910693 21 22 23 21 H 0.000000 22 O 2.910619 0.000000 23 O 4.354101 4.410044 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936585 0.9241896 0.6876408 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8703413992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000817 -0.000001 0.000265 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6352175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8659803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1282. Iteration 1 A*A^-1 deviation from orthogonality is 7.16D-15 for 1282 523. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 810. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-13 for 1609 1601. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.170209620826 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9964 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7900145. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.35D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=1.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.27D-04 Max=3.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.83D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.84D-06 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 65 RMS=2.52D-07 Max=2.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 28 RMS=3.39D-08 Max=3.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.73D-09 Max=4.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.002195683 0.000097980 -0.000857719 2 6 -0.002197733 -0.000102801 -0.000854577 3 6 -0.000544810 -0.000298986 -0.000971431 4 6 -0.001544387 -0.000110069 0.001000634 5 6 -0.001537186 0.000107428 0.000993762 6 6 -0.000538998 0.000295684 -0.000975429 7 1 -0.000253433 -0.000030700 -0.000209603 8 1 -0.000284202 -0.000002936 0.000038221 9 1 -0.000034269 -0.000016092 -0.000132837 10 1 -0.000136468 0.000122202 0.000468635 11 1 -0.000135813 -0.000121589 0.000466861 12 1 -0.000033875 0.000015864 -0.000132928 13 1 -0.000253637 0.000030528 -0.000208812 14 1 -0.000284263 0.000002352 0.000038114 15 6 0.000764392 -0.000076517 0.001062788 16 6 0.000430625 0.000025867 0.001160471 17 6 0.000435978 -0.000025533 0.001158288 18 6 0.000767387 0.000080138 0.001065166 19 8 0.002861416 0.000001460 -0.002552645 20 1 0.000160554 0.000045153 0.000097895 21 1 0.000161473 -0.000045291 0.000097809 22 8 0.002197344 -0.000188428 -0.000374291 23 8 0.002195590 0.000194284 -0.000378373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861416 RMS 0.000874610 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 = 0.000000154 at pt 35 Maximum DWI gradient std dev = 0.023243884 at pt 35 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25839 NET REACTION COORDINATE UP TO THIS POINT = 4.96205 # 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 -1.055805 0.762495 1.396521 2 6 0 -1.055688 -0.762803 1.396482 3 6 0 -1.182218 -1.290191 -0.040367 4 6 0 -2.405952 -0.672163 -0.655598 5 6 0 -2.406105 0.671684 -0.655528 6 6 0 -1.182477 1.289921 -0.040297 7 1 0 -1.910208 1.151476 2.005977 8 1 0 -0.111637 -1.153834 1.856840 9 1 0 -1.213351 -2.407905 -0.054600 10 1 0 -3.195958 -1.317339 -1.050498 11 1 0 -3.196265 1.316722 -1.050344 12 1 0 -1.213820 2.407629 -0.054484 13 1 0 -1.910058 -1.151946 2.005880 14 1 0 -0.111793 1.153649 1.856853 15 6 0 1.322882 -1.142859 -0.183306 16 6 0 0.020810 -0.775521 -0.848200 17 6 0 0.020620 0.775512 -0.848207 18 6 0 1.322662 1.143160 -0.183435 19 8 0 2.035005 0.000240 0.201371 20 1 0 -0.002565 -1.186798 -1.890866 21 1 0 -0.002942 1.186771 -1.890878 22 8 0 1.863995 2.204222 0.092821 23 8 0 1.864367 -2.203789 0.093167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525297 0.000000 3 C 2.508814 1.535800 0.000000 4 C 2.844702 2.458141 1.502661 0.000000 5 C 2.458142 2.844666 2.392755 1.343847 0.000000 6 C 1.535797 2.508801 2.580112 2.392751 1.502662 7 H 1.119262 2.183152 3.267909 3.264261 2.749495 8 H 2.185329 1.120743 2.182689 3.436310 3.861229 9 H 3.490273 2.199286 1.118238 2.190045 3.356731 10 H 3.859257 3.297874 2.253053 1.093759 2.176254 11 H 3.297861 3.859203 3.445639 2.176254 1.093758 12 H 2.199285 3.490265 3.697982 3.356730 2.190046 13 H 2.183151 1.119262 2.176233 2.749467 3.264166 14 H 1.120743 2.185330 3.273776 3.861238 3.436308 15 C 3.432838 2.880584 2.513497 3.787983 4.173836 16 C 2.926323 2.489498 1.537776 2.436586 2.832215 17 C 2.489511 2.926342 2.523203 2.832157 2.436575 18 C 2.880672 3.432984 3.495152 4.173835 3.787990 19 O 3.400370 3.400426 3.474791 4.572594 4.572589 20 H 3.964338 3.477858 2.196957 2.750819 3.279790 21 H 3.477862 3.964321 3.309142 3.279635 2.750745 22 O 3.507626 4.362031 4.637680 5.202515 4.598092 23 O 4.361762 3.507390 3.183422 4.598059 5.202482 6 7 8 9 10 6 C 0.000000 7 H 2.176235 0.000000 8 H 3.273799 2.927722 0.000000 9 H 3.697982 4.171425 2.537729 0.000000 10 H 3.445637 4.134034 4.241742 2.472221 0.000000 11 H 2.253055 3.319992 4.906148 4.335470 2.634061 12 H 1.118238 2.511648 4.189509 4.815534 4.335470 13 H 3.267863 2.303422 1.804587 2.511655 3.319991 14 H 2.182684 1.804589 2.307483 4.189481 4.906174 15 C 3.495096 4.528775 2.494025 2.837144 4.604604 16 C 2.523223 3.948224 2.734575 2.194910 3.268346 17 C 1.537783 3.466384 3.325229 3.505230 3.842827 18 C 2.513513 3.904490 3.390592 4.365549 5.217641 19 O 3.474747 4.488502 2.946274 4.051727 5.537703 20 H 3.309220 4.928693 3.749438 2.515746 3.304697 21 H 2.196950 4.338708 4.419913 4.214107 4.143930 22 O 3.183497 4.360395 4.276848 5.546486 6.269903 23 O 4.637572 5.400376 2.849129 3.088016 5.263141 11 12 13 14 15 11 H 0.000000 12 H 2.472226 0.000000 13 H 4.133903 4.171382 0.000000 14 H 4.241739 2.537743 2.927753 0.000000 15 C 5.217661 4.365481 3.904423 3.390352 0.000000 16 C 3.842904 3.505245 3.466369 3.325145 1.507453 17 C 3.268351 2.194914 3.948218 2.734570 2.412080 18 C 4.604602 2.837121 4.528917 2.494102 2.286019 19 O 5.537698 4.051648 4.488575 2.946135 1.400632 20 H 4.144130 4.214184 4.338707 4.419844 2.162060 21 H 3.304647 2.515762 4.928632 3.749457 3.178174 22 O 5.263146 3.088044 5.400660 2.849429 3.401764 23 O 6.269897 5.546369 4.360175 4.276468 1.222789 16 17 18 19 20 16 C 0.000000 17 C 1.551033 0.000000 18 C 2.412068 1.507449 0.000000 19 O 2.400081 2.400085 1.400633 0.000000 20 H 1.121093 2.222237 3.178090 3.152492 0.000000 21 H 2.222236 1.121093 2.162057 3.152553 2.373569 22 O 3.627909 2.514911 1.222788 2.213270 4.349492 23 O 2.514920 3.627922 3.401767 2.213270 2.907936 21 22 23 21 H 0.000000 22 O 2.907872 0.000000 23 O 4.349617 4.408011 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2966466 0.9184670 0.6837943 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5097433848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000905 -0.000001 0.000255 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6373617. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8721075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1556. Iteration 1 A*A^-1 deviation from orthogonality is 6.90D-15 for 1259 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 276. Iteration 1 A^-1*A deviation from orthogonality is 7.30D-13 for 1535 1508. Error on total polarization charges = -0.00025 SCF Done: E(RAM1) = -0.170651977402 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9964 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7943575. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.35D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=3.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.81D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.77D-06 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 65 RMS=2.51D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 28 RMS=3.34D-08 Max=3.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.71D-09 Max=4.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001627537 0.000035392 -0.000094750 2 6 -0.001628518 -0.000037344 -0.000093225 3 6 -0.000439294 -0.000019931 -0.000194353 4 6 -0.000765188 -0.000039624 0.000209603 5 6 -0.000762452 0.000038586 0.000206195 6 6 -0.000437463 0.000018839 -0.000196189 7 1 -0.000168571 -0.000006870 -0.000088407 8 1 -0.000189633 0.000003978 0.000051430 9 1 -0.000033126 0.000003502 -0.000038112 10 1 -0.000046850 0.000041546 0.000146467 11 1 -0.000046801 -0.000041165 0.000145478 12 1 -0.000033024 -0.000003555 -0.000038147 13 1 -0.000168720 0.000006838 -0.000088181 14 1 -0.000189538 -0.000004218 0.000051280 15 6 0.000630575 -0.000009005 0.000273457 16 6 0.000169036 0.000006478 0.000813993 17 6 0.000170717 -0.000006231 0.000812734 18 6 0.000631520 0.000010245 0.000273516 19 8 0.001778374 0.000000589 -0.001848977 20 1 0.000047784 0.000019665 0.000065174 21 1 0.000048057 -0.000019768 0.000065097 22 8 0.001530407 -0.000253200 -0.000215516 23 8 0.001530244 0.000255253 -0.000218568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848977 RMS 0.000552647 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 = 0.000000029 at pt 35 Maximum DWI gradient std dev = 0.016840391 at pt 35 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25932 NET REACTION COORDINATE UP TO THIS POINT = 5.22138 # 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 -1.070758 0.762613 1.397486 2 6 0 -1.070647 -0.762931 1.397457 3 6 0 -1.186097 -1.290220 -0.040186 4 6 0 -2.410325 -0.672171 -0.655748 5 6 0 -2.410464 0.671688 -0.655701 6 6 0 -1.186345 1.289944 -0.040130 7 1 0 -1.930265 1.151471 1.999853 8 1 0 -0.130069 -1.153883 1.864608 9 1 0 -1.217034 -2.407917 -0.055862 10 1 0 -3.202516 -1.317475 -1.045724 11 1 0 -3.202789 1.316855 -1.045629 12 1 0 -1.217497 2.407637 -0.055753 13 1 0 -1.930125 -1.151937 1.999771 14 1 0 -0.130214 1.153683 1.864607 15 6 0 1.327691 -1.143039 -0.182013 16 6 0 0.021543 -0.775569 -0.840257 17 6 0 0.021364 0.775560 -0.840273 18 6 0 1.327476 1.143347 -0.182142 19 8 0 2.047007 0.000242 0.188319 20 1 0 0.000031 -1.184975 -1.884164 21 1 0 -0.000327 1.184940 -1.884187 22 8 0 1.874134 2.202621 0.090950 23 8 0 1.874510 -2.202180 0.091276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525544 0.000000 3 C 2.508850 1.535637 0.000000 4 C 2.840565 2.453288 1.503209 0.000000 5 C 2.453295 2.840546 2.393118 1.343858 0.000000 6 C 1.535636 2.508852 2.580164 2.393117 1.503209 7 H 1.119290 2.183290 3.267629 3.257045 2.740941 8 H 2.185419 1.120607 2.182206 3.432755 3.858091 9 H 3.490828 2.199897 1.118235 2.190120 3.356792 10 H 3.852328 3.289608 2.253396 1.093648 2.176288 11 H 3.289613 3.852299 3.445984 2.176289 1.093647 12 H 2.199895 3.490828 3.698023 3.356791 2.190121 13 H 2.183291 1.119290 2.175804 2.740902 3.256972 14 H 1.120607 2.185418 3.273498 3.858087 3.432756 15 C 3.446576 2.896763 2.522084 3.797224 4.182275 16 C 2.926878 2.490061 1.537327 2.441049 2.836066 17 C 2.490073 2.926923 2.523003 2.836033 2.441033 18 C 2.896845 3.446741 3.501493 4.182292 3.797226 19 O 3.429832 3.429900 3.488620 4.586109 4.586094 20 H 3.963447 3.477572 2.195046 2.753505 3.281280 21 H 3.477579 3.963455 3.306479 3.281161 2.753428 22 O 3.528888 4.378721 4.645659 5.213308 4.610752 23 O 4.378445 3.528668 3.196290 4.610725 5.213261 6 7 8 9 10 6 C 0.000000 7 H 2.175804 0.000000 8 H 3.273536 2.928080 0.000000 9 H 3.698023 4.171799 2.538168 0.000000 10 H 3.445983 4.121876 4.235177 2.472050 0.000000 11 H 2.253397 3.304790 4.900575 4.335527 2.634330 12 H 1.118235 2.512272 4.189834 4.815554 4.335527 13 H 3.267597 2.303408 1.805124 2.512292 3.304757 14 H 2.182202 1.805126 2.307566 4.189794 4.900580 15 C 3.501417 4.543082 2.512736 2.844549 4.615106 16 C 2.523003 3.948324 2.735398 2.194063 3.275734 17 C 1.537330 3.466480 3.325968 3.504776 3.849208 18 C 2.522094 3.920975 3.404540 4.370579 5.227069 19 O 3.488565 4.519477 2.980203 4.063597 5.551282 20 H 3.306535 4.926521 3.751158 2.513866 3.313132 21 H 2.195043 4.337229 4.420451 4.210911 4.149592 22 O 3.196357 4.384322 4.292880 5.552832 6.281360 23 O 4.645539 5.419036 2.874365 3.101874 5.277467 11 12 13 14 15 11 H 0.000000 12 H 2.472053 0.000000 13 H 4.121780 4.171760 0.000000 14 H 4.235188 2.538182 2.928110 0.000000 15 C 5.227061 4.370495 3.920922 3.404273 0.000000 16 C 3.849252 3.504777 3.466471 3.325858 1.508092 17 C 3.275719 2.194065 3.948342 2.735385 2.412638 18 C 4.615087 2.844519 4.543241 2.512797 2.286387 19 O 5.551258 4.063509 4.519563 2.980043 1.400591 20 H 4.149741 4.210976 4.337227 4.420358 2.159110 21 H 3.313057 2.513894 4.926484 3.751174 3.174983 22 O 5.277457 3.101892 5.419322 2.874638 3.400964 23 O 6.281332 5.552705 4.384132 4.292486 1.222897 16 17 18 19 20 16 C 0.000000 17 C 1.551128 0.000000 18 C 2.412637 1.508090 0.000000 19 O 2.400490 2.400489 1.400591 0.000000 20 H 1.121525 2.221229 3.174913 3.144843 0.000000 21 H 2.221230 1.121525 2.159108 3.144895 2.369914 22 O 3.628892 2.517229 1.222896 2.211298 4.346164 23 O 2.517232 3.628893 3.400964 2.211297 2.907016 21 22 23 21 H 0.000000 22 O 2.906965 0.000000 23 O 4.346268 4.404801 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985942 0.9124300 0.6803024 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1174161039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000913 0.000000 0.000269 Rot= 1.000000 0.000000 0.000134 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6402189. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8803107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 1263 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 643. Iteration 1 A^-1*A deviation from orthogonality is 7.06D-13 for 1572 1562. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.170920290444 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9964 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8001648. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.35D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.25D-04 Max=3.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.80D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.69D-06 Max=1.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 65 RMS=2.51D-07 Max=2.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 28 RMS=3.29D-08 Max=3.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.68D-09 Max=4.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.001061315 0.000014659 0.000185209 2 6 -0.001061639 -0.000014762 0.000185805 3 6 -0.000269400 0.000004081 0.000156713 4 6 -0.000174067 -0.000003857 -0.000160047 5 6 -0.000173457 0.000003538 -0.000161053 6 6 -0.000269047 -0.000004274 0.000155904 7 1 -0.000099370 -0.000005037 -0.000038636 8 1 -0.000130336 0.000005761 0.000053675 9 1 -0.000021578 0.000002294 0.000007728 10 1 -0.000007234 0.000003273 -0.000009332 11 1 -0.000007216 -0.000003214 -0.000009596 12 1 -0.000021562 -0.000002302 0.000007661 13 1 -0.000099418 0.000005082 -0.000038578 14 1 -0.000130275 -0.000005782 0.000053603 15 6 0.000377985 0.000000482 0.000062792 16 6 0.000026425 -0.000000429 0.000610339 17 6 0.000026783 0.000000358 0.000609869 18 6 0.000377972 -0.000000367 0.000062919 19 8 0.000962912 0.000000081 -0.001340098 20 1 0.000003712 0.000010239 0.000045808 21 1 0.000003790 -0.000010295 0.000045773 22 8 0.000872859 -0.000164171 -0.000242277 23 8 0.000873476 0.000164644 -0.000244178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340098 RMS 0.000343822 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 = 0.000000051 at pt 70 Maximum DWI gradient std dev = 0.011796174 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25905 NET REACTION COORDINATE UP TO THIS POINT = 5.48042 # 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 -1.085866 0.762621 1.401214 2 6 0 -1.085757 -0.762934 1.401192 3 6 0 -1.189712 -1.290226 -0.037016 4 6 0 -2.411190 -0.672184 -0.659372 5 6 0 -2.411326 0.671698 -0.659336 6 6 0 -1.189959 1.289951 -0.036971 7 1 0 -1.950270 1.151527 1.996561 8 1 0 -0.148658 -1.153782 1.875164 9 1 0 -1.220597 -2.407924 -0.053009 10 1 0 -3.201694 -1.317635 -1.052439 11 1 0 -3.201960 1.317011 -1.052368 12 1 0 -1.221059 2.407643 -0.052916 13 1 0 -1.950133 -1.151982 1.996488 14 1 0 -0.148800 1.153587 1.875154 15 6 0 1.331940 -1.143259 -0.181702 16 6 0 0.021420 -0.775685 -0.831237 17 6 0 0.021244 0.775673 -0.831258 18 6 0 1.331724 1.143567 -0.181827 19 8 0 2.057995 0.000242 0.174442 20 1 0 -0.000573 -1.183213 -1.876360 21 1 0 -0.000919 1.183170 -1.876389 22 8 0 1.882875 2.201485 0.087742 23 8 0 1.883262 -2.201043 0.088047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525555 0.000000 3 C 2.508679 1.535346 0.000000 4 C 2.839219 2.451720 1.503766 0.000000 5 C 2.451729 2.839203 2.393485 1.343881 0.000000 6 C 1.535346 2.508686 2.580177 2.393483 1.503766 7 H 1.119322 2.183348 3.267422 3.254589 2.737992 8 H 2.185312 1.120520 2.181477 3.431451 3.856907 9 H 3.490741 2.199744 1.118238 2.190430 3.357013 10 H 3.850274 3.287125 2.253865 1.093620 2.176386 11 H 3.287136 3.850252 3.446414 2.176386 1.093620 12 H 2.199742 3.490744 3.698036 3.357013 2.190431 13 H 2.183349 1.119322 2.175429 2.737950 3.254521 14 H 1.120520 2.185310 3.272937 3.856899 3.431454 15 C 3.461761 2.914698 2.530072 3.802776 4.187391 16 C 2.928532 2.491935 1.537004 2.440869 2.835969 17 C 2.491945 2.928583 2.522930 2.835943 2.440854 18 C 2.914769 3.461922 3.507415 4.187411 3.802775 19 O 3.459776 3.459845 3.501089 4.595761 4.595745 20 H 3.963158 3.478017 2.192872 2.748325 3.276213 21 H 3.478024 3.963172 3.303667 3.276108 2.748252 22 O 3.550910 4.396101 4.652785 5.220647 4.619366 23 O 4.395842 3.550715 3.207553 4.619347 5.220604 6 7 8 9 10 6 C 0.000000 7 H 2.175428 0.000000 8 H 3.272979 2.928309 0.000000 9 H 3.698036 4.171673 2.537671 0.000000 10 H 3.446412 4.118158 4.233053 2.472315 0.000000 11 H 2.253866 3.300012 4.898766 4.335857 2.634645 12 H 1.118238 2.511957 4.189425 4.815567 4.335857 13 H 3.267393 2.303509 1.805556 2.511981 3.299970 14 H 2.181473 1.805557 2.307369 4.189382 4.898765 15 C 3.507340 4.558923 2.534360 2.851558 4.619787 16 C 2.522924 3.949449 2.737972 2.193730 3.275837 17 C 1.537005 3.467664 3.328120 3.504730 3.849440 18 C 2.530078 3.939152 3.420607 4.375388 5.231382 19 O 3.501035 4.551018 3.015550 4.074330 5.559350 20 H 3.303714 4.924617 3.754560 2.512565 3.308186 21 H 2.192870 4.335980 4.422366 4.208122 4.144621 22 O 3.207609 4.408969 4.310432 5.558597 6.287851 23 O 4.652671 5.438577 2.901593 3.113942 5.285631 11 12 13 14 15 11 H 0.000000 12 H 2.472317 0.000000 13 H 4.118072 4.171634 0.000000 14 H 4.233069 2.537685 2.928339 0.000000 15 C 5.231370 4.375305 3.939111 3.420344 0.000000 16 C 3.849474 3.504727 3.467657 3.328005 1.508134 17 C 3.275817 2.193732 3.949472 2.737955 2.412913 18 C 4.619763 2.851527 4.559077 2.534407 2.286826 19 O 5.559323 4.074245 4.551106 3.015389 1.400567 20 H 4.144751 4.208180 4.335978 4.422269 2.156166 21 H 3.308110 2.512595 4.924586 3.754573 3.171869 22 O 5.285612 3.113952 5.438842 2.901833 3.400506 23 O 6.287824 5.558477 4.408808 4.310054 1.222958 16 17 18 19 20 16 C 0.000000 17 C 1.551358 0.000000 18 C 2.412915 1.508133 0.000000 19 O 2.400227 2.400225 1.400568 0.000000 20 H 1.121982 2.220349 3.171807 3.137524 0.000000 21 H 2.220350 1.121983 2.156165 3.137572 2.366383 22 O 3.629474 2.518565 1.222958 2.209899 4.342955 23 O 2.518568 3.629472 3.400506 2.209898 2.905805 21 22 23 21 H 0.000000 22 O 2.905763 0.000000 23 O 4.343046 4.402528 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2992235 0.9071510 0.6774657 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7534317134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000828 0.000000 0.000270 Rot= 1.000000 0.000000 0.000187 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6430945. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8885523. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1610. Iteration 1 A*A^-1 deviation from orthogonality is 8.22D-15 for 1671 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-13 for 1580 1570. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.171085994499 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9964 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8060018. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.35D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=3.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.78D-05 Max=4.32D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.61D-06 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.57D-06 Max=1.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 65 RMS=2.51D-07 Max=2.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 28 RMS=3.26D-08 Max=3.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=4.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000627684 0.000009502 0.000177847 2 6 -0.000627606 -0.000009043 0.000178117 3 6 -0.000153201 0.000008947 0.000180333 4 6 0.000023204 -0.000003584 -0.000182584 5 6 0.000023224 0.000003436 -0.000182906 6 6 -0.000153214 -0.000008893 0.000179857 7 1 -0.000050641 -0.000005071 -0.000022326 8 1 -0.000087479 0.000005549 0.000040365 9 1 -0.000011877 0.000001745 0.000014639 10 1 0.000014711 0.000000956 -0.000032297 11 1 0.000014741 -0.000001000 -0.000032342 12 1 -0.000011880 -0.000001743 0.000014567 13 1 -0.000050631 0.000005114 -0.000022285 14 1 -0.000087483 -0.000005482 0.000040338 15 6 0.000226380 0.000013104 0.000020829 16 6 0.000008138 0.000003476 0.000402275 17 6 0.000008184 -0.000003620 0.000402133 18 6 0.000226187 -0.000013323 0.000021100 19 8 0.000474579 -0.000000047 -0.000814458 20 1 -0.000003103 0.000005636 0.000030279 21 1 -0.000003068 -0.000005666 0.000030266 22 8 0.000423924 -0.000065331 -0.000221187 23 8 0.000424596 0.000065336 -0.000222560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814458 RMS 0.000203025 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 = 0.000000085 at pt 53 Maximum DWI gradient std dev = 0.018605031 at pt 73 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 5.74137 # 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 -1.100989 0.762593 1.405967 2 6 0 -1.100873 -0.762888 1.405954 3 6 0 -1.192954 -1.290258 -0.032686 4 6 0 -2.410292 -0.672203 -0.664354 5 6 0 -2.410428 0.671711 -0.664328 6 6 0 -1.193204 1.289985 -0.032656 7 1 0 -1.970396 1.151547 1.994043 8 1 0 -0.167525 -1.153656 1.887155 9 1 0 -1.223777 -2.407961 -0.048567 10 1 0 -3.197568 -1.317780 -1.063617 11 1 0 -3.197834 1.317144 -1.063565 12 1 0 -1.224244 2.407683 -0.048503 13 1 0 -1.970245 -1.151985 1.993986 14 1 0 -0.167680 1.153492 1.887139 15 6 0 1.335965 -1.143446 -0.181557 16 6 0 0.021175 -0.775771 -0.821783 17 6 0 0.021001 0.775755 -0.821807 18 6 0 1.335744 1.143750 -0.181670 19 8 0 2.068175 0.000240 0.161322 20 1 0 -0.002069 -1.181480 -1.868089 21 1 0 -0.002401 1.181429 -1.868123 22 8 0 1.890537 2.200949 0.083352 23 8 0 1.890940 -2.200511 0.083624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525481 0.000000 3 C 2.508461 1.535019 0.000000 4 C 2.838863 2.451321 1.504296 0.000000 5 C 2.451329 2.838851 2.393853 1.343914 0.000000 6 C 1.535019 2.508467 2.580242 2.393852 1.504296 7 H 1.119369 2.183341 3.267179 3.253713 2.736934 8 H 2.185156 1.120443 2.180815 3.431034 3.856506 9 H 3.490439 2.199319 1.118241 2.190860 3.357333 10 H 3.849993 3.286763 2.254341 1.093610 2.176486 11 H 3.286774 3.849974 3.446854 2.176487 1.093610 12 H 2.199317 3.490441 3.698107 3.357332 2.190861 13 H 2.183342 1.119369 2.175018 2.736897 3.253654 14 H 1.120443 2.185155 3.272435 3.856499 3.431037 15 C 3.477350 2.933121 2.537548 3.806521 4.190862 16 C 2.930647 2.494388 1.536711 2.438758 2.834200 17 C 2.494397 2.930690 2.522857 2.834177 2.438744 18 C 2.933179 3.477487 3.512962 4.190877 3.806518 19 O 3.489116 3.489175 3.512547 4.603324 4.603310 20 H 3.963141 3.478785 2.190603 2.740050 3.268570 21 H 3.478791 3.963154 3.300830 3.268478 2.739987 22 O 3.573150 4.413857 4.659389 5.226011 4.625569 23 O 4.413639 3.572990 3.217528 4.625558 5.225979 6 7 8 9 10 6 C 0.000000 7 H 2.175018 0.000000 8 H 3.272472 2.928435 0.000000 9 H 3.698106 4.171306 2.536921 0.000000 10 H 3.446852 4.117379 4.232629 2.472787 0.000000 11 H 2.254341 3.298938 4.898405 4.336304 2.634924 12 H 1.118241 2.511297 4.188861 4.815644 4.336304 13 H 3.267153 2.303533 1.805883 2.511317 3.298901 14 H 2.180813 1.805884 2.307148 4.188824 4.898404 15 C 3.512898 4.575178 2.557373 2.858140 4.621833 16 C 2.522852 3.950922 2.741669 2.193585 3.273005 17 C 1.536712 3.469279 3.331163 3.504772 3.847148 18 C 2.537551 3.957821 3.437721 4.379899 5.233342 19 O 3.512501 4.581968 3.050956 4.084169 5.564683 20 H 3.300871 4.922742 3.758990 2.511471 3.298024 21 H 2.190601 4.334769 4.425155 4.205504 4.135500 22 O 3.217572 4.433823 4.329284 5.564028 6.291724 23 O 4.659294 5.458563 2.930171 3.124415 5.290396 11 12 13 14 15 11 H 0.000000 12 H 2.472789 0.000000 13 H 4.117305 4.171273 0.000000 14 H 4.232644 2.536933 2.928461 0.000000 15 C 5.233334 4.379828 3.957788 3.437496 0.000000 16 C 3.847177 3.504770 3.469273 3.331063 1.507895 17 C 3.272988 2.193587 3.950942 2.741656 2.412962 18 C 4.621811 2.858111 4.575308 2.557411 2.287196 19 O 5.564660 4.084096 4.582043 3.050818 1.400612 20 H 4.135613 4.205555 4.334768 4.425072 2.153178 21 H 3.297958 2.511497 4.922715 3.759002 3.168718 22 O 5.290373 3.124418 5.458784 2.930370 3.400398 23 O 6.291706 5.563927 4.433693 4.328963 1.222989 16 17 18 19 20 16 C 0.000000 17 C 1.551526 0.000000 18 C 2.412964 1.507894 0.000000 19 O 2.399770 2.399769 1.400612 0.000000 20 H 1.122451 2.219461 3.168666 3.130636 0.000000 21 H 2.219462 1.122451 2.153178 3.130677 2.362908 22 O 3.629689 2.519058 1.222989 2.209244 4.339459 23 O 2.519061 3.629688 3.400397 2.209242 2.903634 21 22 23 21 H 0.000000 22 O 2.903600 0.000000 23 O 4.339536 4.401460 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2991397 0.9024218 0.6749705 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4109988918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\exo_IRC.chk" B after Tr= -0.000779 0.000000 0.000277 Rot= 1.000000 0.000000 0.000227 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=6402121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8803107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 522. Iteration 1 A*A^-1 deviation from orthogonality is 5.66D-15 for 1664 170. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 7.39D-12 for 1545 1518. Error on total polarization charges = -0.00026 SCF Done: E(RAM1) = -0.171174617207 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9964 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=8001612. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.35D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.12D-03 Max=1.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=3.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.76D-05 Max=4.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.54D-06 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 65 RMS=2.50D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 28 RMS=3.22D-08 Max=3.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.64D-09 Max=4.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000263046 0.000010537 0.000071787 2 6 -0.000262801 -0.000010011 0.000071984 3 6 -0.000072429 0.000013620 0.000087981 4 6 0.000033814 -0.000010147 -0.000078201 5 6 0.000033776 0.000009964 -0.000078457 6 6 -0.000072492 -0.000013539 0.000087620 7 1 -0.000008952 -0.000005701 -0.000018318 8 1 -0.000052554 0.000005328 0.000017725 9 1 -0.000004826 0.000002320 0.000007217 10 1 0.000020533 0.000006877 -0.000009595 11 1 0.000020555 -0.000006930 -0.000009622 12 1 -0.000004831 -0.000002314 0.000007152 13 1 -0.000008961 0.000005711 -0.000018242 14 1 -0.000052601 -0.000005253 0.000017685 15 6 0.000119511 0.000015178 0.000013589 16 6 0.000017529 0.000005564 0.000179390 17 6 0.000017507 -0.000005672 0.000179343 18 6 0.000119335 -0.000015461 0.000013874 19 8 0.000114141 -0.000000042 -0.000328751 20 1 -0.000000103 0.000002151 0.000014158 21 1 -0.000000077 -0.000002164 0.000014146 22 8 0.000153296 -0.000032064 -0.000120664 23 8 0.000153678 0.000032048 -0.000121802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328751 RMS 0.000084503 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 = 0.000000096 at pt 93 Maximum DWI gradient std dev = 0.041540697 at pt 296 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26184 NET REACTION COORDINATE UP TO THIS POINT = 6.00321 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.062269 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10891 -6.00321 2 -0.10882 -5.74137 3 -0.10865 -5.48042 4 -0.10838 -5.22138 5 -0.10794 -4.96205 6 -0.10720 -4.70367 7 -0.10588 -4.44696 8 -0.10340 -4.18768 9 -0.09927 -3.92640 10 -0.09354 -3.66462 11 -0.08651 -3.40272 12 -0.07855 -3.14077 13 -0.07002 -2.87881 14 -0.06124 -2.61685 15 -0.05245 -2.35490 16 -0.04386 -2.09294 17 -0.03562 -1.83099 18 -0.02784 -1.56905 19 -0.02066 -1.30711 20 -0.01419 -1.04519 21 -0.00862 -0.78327 22 -0.00423 -0.52141 23 -0.00129 -0.25989 24 0.00000 0.00000 25 -0.00051 0.24042 26 -0.00203 0.50160 27 -0.00428 0.76345 28 -0.00685 1.02531 29 -0.00946 1.28717 30 -0.01197 1.54905 31 -0.01431 1.81095 32 -0.01647 2.07287 33 -0.01843 2.33481 34 -0.02022 2.59676 35 -0.02185 2.85871 36 -0.02332 3.12066 37 -0.02467 3.38261 38 -0.02589 3.64456 39 -0.02702 3.90651 40 -0.02806 4.16846 41 -0.02902 4.43042 42 -0.02991 4.69237 43 -0.03073 4.95433 44 -0.03150 5.21629 45 -0.03221 5.47825 46 -0.03287 5.74020 47 -0.03350 6.00216 48 -0.03408 6.26412 49 -0.03462 6.52607 50 -0.03513 6.78802 51 -0.03561 7.04997 52 -0.03607 7.31192 53 -0.03650 7.57388 54 -0.03691 7.83583 55 -0.03730 8.09779 56 -0.03767 8.35975 57 -0.03802 8.62171 58 -0.03836 8.88367 59 -0.03869 9.14563 60 -0.03900 9.40760 61 -0.03930 9.66956 62 -0.03958 9.93153 63 -0.03985 10.19350 64 -0.04011 10.45547 65 -0.04035 10.71744 66 -0.04058 10.97941 67 -0.04080 11.24138 68 -0.04101 11.50335 69 -0.04120 11.76532 70 -0.04139 12.02729 71 -0.04156 12.28926 72 -0.04173 12.55123 73 -0.04188 12.81321 74 -0.04203 13.07518 75 -0.04216 13.33715 76 -0.04229 13.59912 77 -0.04241 13.86110 78 -0.04253 14.12307 79 -0.04264 14.38504 80 -0.04274 14.64702 81 -0.04284 14.90899 82 -0.04293 15.17096 83 -0.04302 15.43293 84 -0.04310 15.69491 85 -0.04319 15.95688 86 -0.04326 16.21885 87 -0.04334 16.48082 88 -0.04341 16.74279 89 -0.04348 17.00476 90 -0.04355 17.26673 91 -0.04361 17.52870 92 -0.04367 17.79068 93 -0.04373 18.05265 94 -0.04379 18.31463 95 -0.04385 18.57660 96 -0.04390 18.83858 97 -0.04395 19.10055 98 -0.04400 19.36252 99 -0.04405 19.62449 100 -0.04410 19.88647 101 -0.04415 20.14844 102 -0.04419 20.41041 103 -0.04424 20.67239 104 -0.04428 20.93436 105 -0.04432 21.19634 -------------------------------------------------------------------------- Total number of points: 104 Total number of gradient calculations: 105 Total number of Hessian calculations: 105 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 -1.100989 0.762593 1.405967 2 6 0 -1.100873 -0.762888 1.405954 3 6 0 -1.192954 -1.290258 -0.032686 4 6 0 -2.410292 -0.672203 -0.664354 5 6 0 -2.410428 0.671711 -0.664328 6 6 0 -1.193204 1.289985 -0.032656 7 1 0 -1.970396 1.151547 1.994043 8 1 0 -0.167525 -1.153656 1.887155 9 1 0 -1.223777 -2.407961 -0.048567 10 1 0 -3.197568 -1.317780 -1.063617 11 1 0 -3.197834 1.317144 -1.063565 12 1 0 -1.224244 2.407683 -0.048503 13 1 0 -1.970245 -1.151985 1.993986 14 1 0 -0.167680 1.153492 1.887139 15 6 0 1.335965 -1.143446 -0.181557 16 6 0 0.021175 -0.775771 -0.821783 17 6 0 0.021001 0.775755 -0.821807 18 6 0 1.335744 1.143750 -0.181670 19 8 0 2.068175 0.000240 0.161322 20 1 0 -0.002069 -1.181480 -1.868089 21 1 0 -0.002401 1.181429 -1.868123 22 8 0 1.890537 2.200949 0.083352 23 8 0 1.890940 -2.200511 0.083624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525481 0.000000 3 C 2.508461 1.535019 0.000000 4 C 2.838863 2.451321 1.504296 0.000000 5 C 2.451329 2.838851 2.393853 1.343914 0.000000 6 C 1.535019 2.508467 2.580242 2.393852 1.504296 7 H 1.119369 2.183341 3.267179 3.253713 2.736934 8 H 2.185156 1.120443 2.180815 3.431034 3.856506 9 H 3.490439 2.199319 1.118241 2.190860 3.357333 10 H 3.849993 3.286763 2.254341 1.093610 2.176486 11 H 3.286774 3.849974 3.446854 2.176487 1.093610 12 H 2.199317 3.490441 3.698107 3.357332 2.190861 13 H 2.183342 1.119369 2.175018 2.736897 3.253654 14 H 1.120443 2.185155 3.272435 3.856499 3.431037 15 C 3.477350 2.933121 2.537548 3.806521 4.190862 16 C 2.930647 2.494388 1.536711 2.438758 2.834200 17 C 2.494397 2.930690 2.522857 2.834177 2.438744 18 C 2.933179 3.477487 3.512962 4.190877 3.806518 19 O 3.489116 3.489175 3.512547 4.603324 4.603310 20 H 3.963141 3.478785 2.190603 2.740050 3.268570 21 H 3.478791 3.963154 3.300830 3.268478 2.739987 22 O 3.573150 4.413857 4.659389 5.226011 4.625569 23 O 4.413639 3.572990 3.217528 4.625558 5.225979 6 7 8 9 10 6 C 0.000000 7 H 2.175018 0.000000 8 H 3.272472 2.928435 0.000000 9 H 3.698106 4.171306 2.536921 0.000000 10 H 3.446852 4.117379 4.232629 2.472787 0.000000 11 H 2.254341 3.298938 4.898405 4.336304 2.634924 12 H 1.118241 2.511297 4.188861 4.815644 4.336304 13 H 3.267153 2.303533 1.805883 2.511317 3.298901 14 H 2.180813 1.805884 2.307148 4.188824 4.898404 15 C 3.512898 4.575178 2.557373 2.858140 4.621833 16 C 2.522852 3.950922 2.741669 2.193585 3.273005 17 C 1.536712 3.469279 3.331163 3.504772 3.847148 18 C 2.537551 3.957821 3.437721 4.379899 5.233342 19 O 3.512501 4.581968 3.050956 4.084169 5.564683 20 H 3.300871 4.922742 3.758990 2.511471 3.298024 21 H 2.190601 4.334769 4.425155 4.205504 4.135500 22 O 3.217572 4.433823 4.329284 5.564028 6.291724 23 O 4.659294 5.458563 2.930171 3.124415 5.290396 11 12 13 14 15 11 H 0.000000 12 H 2.472789 0.000000 13 H 4.117305 4.171273 0.000000 14 H 4.232644 2.536933 2.928461 0.000000 15 C 5.233334 4.379828 3.957788 3.437496 0.000000 16 C 3.847177 3.504770 3.469273 3.331063 1.507895 17 C 3.272988 2.193587 3.950942 2.741656 2.412962 18 C 4.621811 2.858111 4.575308 2.557411 2.287196 19 O 5.564660 4.084096 4.582043 3.050818 1.400612 20 H 4.135613 4.205555 4.334768 4.425072 2.153178 21 H 3.297958 2.511497 4.922715 3.759002 3.168718 22 O 5.290373 3.124418 5.458784 2.930370 3.400398 23 O 6.291706 5.563927 4.433693 4.328963 1.222989 16 17 18 19 20 16 C 0.000000 17 C 1.551526 0.000000 18 C 2.412964 1.507894 0.000000 19 O 2.399770 2.399769 1.400612 0.000000 20 H 1.122451 2.219461 3.168666 3.130636 0.000000 21 H 2.219462 1.122451 2.153178 3.130677 2.362908 22 O 3.629689 2.519058 1.222989 2.209244 4.339459 23 O 2.519061 3.629688 3.400397 2.209242 2.903634 21 22 23 21 H 0.000000 22 O 2.903600 0.000000 23 O 4.339536 4.401460 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2991397 0.9024218 0.6749705 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59213 -1.48257 -1.46023 -1.37950 -1.21182 Alpha occ. eigenvalues -- -1.20379 -1.16976 -0.97664 -0.89545 -0.87049 Alpha occ. eigenvalues -- -0.83526 -0.79488 -0.69013 -0.67859 -0.67107 Alpha occ. eigenvalues -- -0.65576 -0.63114 -0.60111 -0.58702 -0.57102 Alpha occ. eigenvalues -- -0.54947 -0.54529 -0.52200 -0.50836 -0.50335 Alpha occ. eigenvalues -- -0.50005 -0.48198 -0.47144 -0.44841 -0.44558 Alpha occ. eigenvalues -- -0.42621 -0.42579 -0.41411 -0.37678 Alpha virt. eigenvalues -- 0.00099 0.02901 0.02985 0.05065 0.08077 Alpha virt. eigenvalues -- 0.09104 0.09382 0.11086 0.11979 0.12912 Alpha virt. eigenvalues -- 0.13333 0.13447 0.13743 0.14154 0.14433 Alpha virt. eigenvalues -- 0.14603 0.15380 0.15829 0.16673 0.16917 Alpha virt. eigenvalues -- 0.17341 0.17532 0.17539 0.18033 0.19125 Alpha virt. eigenvalues -- 0.20478 0.21130 0.21639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167333 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167333 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069811 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162030 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.162031 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.069811 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.908467 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872521 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846453 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872521 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.895549 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.908468 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.665454 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.130578 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.130580 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.665454 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.284150 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.834112 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.834112 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.305615 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.305617 Mulliken charges: 1 1 C -0.167333 2 C -0.167333 3 C -0.069811 4 C -0.162030 5 C -0.162031 6 C -0.069811 7 H 0.104452 8 H 0.091533 9 H 0.127479 10 H 0.153547 11 H 0.153547 12 H 0.127479 13 H 0.104451 14 H 0.091532 15 C 0.334546 16 C -0.130578 17 C -0.130580 18 C 0.334546 19 O -0.284150 20 H 0.165888 21 H 0.165888 22 O -0.305615 23 O -0.305617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028651 2 C 0.028650 3 C 0.057668 4 C -0.008483 5 C -0.008483 6 C 0.057669 15 C 0.334546 16 C 0.035310 17 C 0.035309 18 C 0.334546 19 O -0.284150 22 O -0.305615 23 O -0.305617 APT charges: 1 1 C -0.167333 2 C -0.167333 3 C -0.069811 4 C -0.162030 5 C -0.162031 6 C -0.069811 7 H 0.104452 8 H 0.091533 9 H 0.127479 10 H 0.153547 11 H 0.153547 12 H 0.127479 13 H 0.104451 14 H 0.091532 15 C 0.334546 16 C -0.130578 17 C -0.130580 18 C 0.334546 19 O -0.284150 20 H 0.165888 21 H 0.165888 22 O -0.305615 23 O -0.305617 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028651 2 C 0.028650 3 C 0.057668 4 C -0.008483 5 C -0.008483 6 C 0.057669 15 C 0.334546 16 C 0.035310 17 C 0.035309 18 C 0.334546 19 O -0.284150 22 O -0.305615 23 O -0.305617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0399 Y= -0.0007 Z= -2.3300 Tot= 6.4737 N-N= 4.754109988918D+02 E-N=-8.524807459835D+02 KE=-4.738099110454D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.462 -0.003 92.983 9.151 -0.001 39.452 This type of calculation cannot be archived. CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 54 minutes 47.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:13:48 2013.