Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1440. 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 02-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\End o_IRC_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=120,recorrect=never,calcall) am1 geom=connectivity ge nchk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=120,44=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=700000,71=2,135=40,140=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=120,44=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=700000,71=2,135=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=120,44=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; ---------- ENDO_IRC_2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.15511 0.00005 0.21821 C -1.46695 1.13963 -0.24328 C -1.46708 -1.13959 -0.24331 O -1.94952 -2.21953 0.058 O -1.9492 2.21962 0.05812 C -0.27735 -0.7043 -1.0262 H 0.14214 -1.34894 -1.80273 C -0.2774 0.7041 -1.02628 H 0.14211 1.3491 -1.8025 C 1.30336 -1.35724 0.29707 H 1.15307 -2.44425 0.1921 C 1.30355 1.35727 0.2967 H 1.15321 2.44426 0.19156 C 2.40204 -0.76167 -0.51534 H 3.37638 -1.12958 -0.08704 H 2.35346 -1.14489 -1.5692 C 2.40193 0.76132 -0.51585 H 3.37645 1.12972 -0.08838 H 2.35277 1.14373 -1.56998 C 0.84589 -0.69847 1.43593 H 0.34857 -1.25404 2.2455 C 0.84598 0.6988 1.43572 H 0.34861 1.25463 2.24509 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 = 120 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 8 0 -2.155106 0.000052 0.218209 2 6 0 -1.466953 1.139625 -0.243278 3 6 0 -1.467078 -1.139594 -0.243308 4 8 0 -1.949522 -2.219525 0.057995 5 8 0 -1.949204 2.219617 0.058117 6 6 0 -0.277350 -0.704303 -1.026202 7 1 0 0.142144 -1.348936 -1.802726 8 6 0 -0.277401 0.704104 -1.026277 9 1 0 0.142112 1.349101 -1.802498 10 6 0 1.303364 -1.357235 0.297072 11 1 0 1.153073 -2.444253 0.192096 12 6 0 1.303554 1.357272 0.296696 13 1 0 1.153212 2.444256 0.191558 14 6 0 2.402035 -0.761668 -0.515337 15 1 0 3.376383 -1.129575 -0.087043 16 1 0 2.353464 -1.144885 -1.569197 17 6 0 2.401932 0.761317 -0.515850 18 1 0 3.376451 1.129717 -0.088382 19 1 0 2.352766 1.143730 -1.569982 20 6 0 0.845892 -0.698466 1.435932 21 1 0 0.348573 -1.254037 2.245503 22 6 0 0.845983 0.698799 1.435722 23 1 0 0.348613 1.254625 2.245088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408954 0.000000 3 C 1.408962 2.279219 0.000000 4 O 2.234828 3.406982 1.220568 0.000000 5 O 2.234836 1.220569 3.406993 4.439142 0.000000 6 C 2.360221 2.329849 1.489246 2.503506 3.538383 7 H 3.343846 3.348732 2.250601 2.931770 4.535531 8 C 2.360129 1.489228 2.329720 3.538254 2.503521 9 H 3.343711 2.250364 3.348756 4.535577 2.931431 10 C 3.716108 3.768414 2.831029 3.373717 4.840472 11 H 4.113315 4.460748 2.959206 3.113612 5.603013 12 C 3.716253 2.831016 3.768600 4.840760 3.373573 13 H 4.113370 2.959123 4.460831 5.603182 3.113399 14 C 4.678231 4.319491 3.897033 4.624944 5.305675 15 H 5.653902 5.350849 4.845991 5.438225 6.292856 16 H 4.983262 4.644635 4.044076 4.724224 5.699208 17 C 4.678137 3.896881 4.319373 5.305645 4.624766 18 H 5.654048 4.845890 5.351032 6.293237 5.438009 19 H 4.982623 4.043564 4.643796 5.698375 4.723895 20 C 3.313120 3.398173 2.892105 3.467949 4.269209 21 H 3.457032 3.901254 3.082834 3.316414 4.704329 22 C 3.313174 2.891892 3.398394 4.269613 3.467528 23 H 3.456993 3.082445 3.901427 4.704734 3.315722 6 7 8 9 10 6 C 0.000000 7 H 1.092939 0.000000 8 C 1.408407 2.234696 0.000000 9 H 2.234961 2.698037 1.092946 0.000000 10 C 2.162413 2.399511 2.915337 3.616760 0.000000 11 H 2.560817 2.490183 3.666448 4.403406 1.102368 12 C 2.915374 3.616629 2.162477 2.399089 2.714507 13 H 3.666452 4.403150 2.560841 2.489568 3.805918 14 C 2.728255 2.666339 3.096599 3.349534 1.490566 15 H 3.796398 3.667695 4.194601 4.421214 2.120562 16 H 2.722157 2.232960 3.261131 3.341328 2.151921 17 C 3.096297 3.349009 2.728119 2.666034 2.521102 18 H 4.194448 4.420796 3.796239 3.667052 3.260551 19 H 3.260128 3.339821 2.721519 2.232315 3.292713 20 C 2.706254 3.377466 3.048190 3.895544 1.392932 21 H 3.376098 4.054599 3.864027 4.817184 2.172247 22 C 3.048219 3.895658 2.706189 3.377040 2.394368 23 H 3.864009 4.817256 3.375914 4.053951 3.395310 11 12 13 14 15 11 H 0.000000 12 C 3.805940 0.000000 13 H 4.888509 1.102357 0.000000 14 C 2.211664 2.521104 3.512436 0.000000 15 H 2.597962 3.260105 4.218101 1.126120 0.000000 16 H 2.496287 3.293123 4.174062 1.122424 1.800938 17 C 3.512338 1.490580 2.211789 1.522985 2.170001 18 H 4.218452 2.120606 2.597917 2.170049 2.259292 19 H 4.173464 2.151960 2.496662 2.178358 2.900830 20 C 2.165470 2.394446 3.394056 2.496603 2.984743 21 H 2.506056 3.395405 4.306217 3.475827 3.824120 22 C 3.394066 1.392960 2.165399 2.891521 3.473426 23 H 4.306232 2.172252 2.505910 3.987722 4.504513 16 17 18 19 20 16 H 0.000000 17 C 2.178416 0.000000 18 H 2.900540 1.126115 0.000000 19 H 2.288615 1.122431 1.800907 0.000000 20 C 3.391587 2.891657 3.474121 3.834042 0.000000 21 H 4.310851 3.987857 4.505258 4.931937 1.100632 22 C 3.834215 2.496702 2.985272 3.391551 1.397265 23 H 4.932124 3.475953 3.824721 4.310880 2.171770 21 22 23 21 H 0.000000 22 C 2.171803 0.000000 23 H 2.508662 1.100633 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): 1.2578779 0.8580885 0.6509294 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 468.6231506793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515046999295E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9989 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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.44D-06 Max=8.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55278 -1.45887 -1.44115 -1.36647 -1.22989 Alpha occ. eigenvalues -- -1.19319 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60026 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54618 -0.54055 -0.52976 -0.52505 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36844 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10659 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13414 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15827 0.16197 0.17503 0.18344 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258665 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.678894 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.265256 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.265265 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206815 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 0.826722 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206922 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826718 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083447 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083446 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861270 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140020 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900615 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909895 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140008 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900611 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909905 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.150388 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847291 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150392 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847294 Mulliken charges: 1 1 O -0.258665 2 C 0.321106 3 C 0.321116 4 O -0.265256 5 O -0.265265 6 C -0.206815 7 H 0.173278 8 C -0.206922 9 H 0.173282 10 C -0.083447 11 H 0.138723 12 C -0.083446 13 H 0.138730 14 C -0.140020 15 H 0.099385 16 H 0.090105 17 C -0.140008 18 H 0.099389 19 H 0.090095 20 C -0.150388 21 H 0.152709 22 C -0.150392 23 H 0.152706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258665 2 C 0.321106 3 C 0.321116 4 O -0.265256 5 O -0.265265 6 C -0.033537 8 C -0.033640 10 C 0.055277 12 C 0.055284 14 C 0.049470 17 C 0.049475 20 C 0.002321 22 C 0.002313 APT charges: 1 1 O -0.258665 2 C 0.321106 3 C 0.321116 4 O -0.265256 5 O -0.265265 6 C -0.206815 7 H 0.173278 8 C -0.206922 9 H 0.173282 10 C -0.083447 11 H 0.138723 12 C -0.083446 13 H 0.138730 14 C -0.140020 15 H 0.099385 16 H 0.090105 17 C -0.140008 18 H 0.099389 19 H 0.090095 20 C -0.150388 21 H 0.152709 22 C -0.150392 23 H 0.152706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.258665 2 C 0.321106 3 C 0.321116 4 O -0.265256 5 O -0.265265 6 C -0.033537 8 C -0.033640 10 C 0.055277 12 C 0.055284 14 C 0.049470 17 C 0.049475 20 C 0.002321 22 C 0.002313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8564 Y= 0.0000 Z= -1.9285 Tot= 6.1657 N-N= 4.686231506793D+02 E-N=-8.394493872306D+02 KE=-4.711715289656D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.313 0.004 116.028 0.799 -0.001 72.217 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001968 -0.000007389 0.000014564 2 6 -0.000010368 -0.000011190 0.000004902 3 6 -0.000001014 -0.000020918 0.000005990 4 8 -0.000001478 0.000001221 -0.000005259 5 8 0.000000021 -0.000001512 -0.000007161 6 6 -0.000029745 -0.000007413 -0.000046874 7 1 0.000012019 -0.000008534 0.000022085 8 6 0.000001750 0.000086365 -0.000027886 9 1 0.000010061 -0.000029297 -0.000005884 10 6 0.000077742 -0.000062738 -0.000051018 11 1 0.000013608 -0.000000917 -0.000025506 12 6 0.000061144 0.000016859 -0.000016369 13 1 0.000028549 0.000006965 -0.000035304 14 6 -0.000031280 -0.000003899 0.000000580 15 1 -0.000002293 0.000003401 -0.000001097 16 1 -0.000009089 -0.000000525 0.000001139 17 6 -0.000039093 0.000017785 0.000002732 18 1 -0.000002787 -0.000009158 0.000003581 19 1 -0.000010135 0.000009009 0.000005193 20 6 -0.000038032 0.000037299 0.000086458 21 1 -0.000004934 -0.000000618 0.000002210 22 6 -0.000028704 -0.000019533 0.000067461 23 1 0.000002088 0.000004739 0.000005463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086458 RMS 0.000027820 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 0.2589 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 8 0 -2.072284 0.000051 0.205396 2 6 0 -1.383748 1.139632 -0.254953 3 6 0 -1.383873 -1.139603 -0.254983 4 8 0 -1.867795 -2.219279 0.046444 5 8 0 -1.867478 2.219369 0.046566 6 6 0 -0.183254 -0.710704 -1.025354 7 1 0 0.209217 -1.342715 -1.827817 8 6 0 -0.183307 0.710501 -1.025432 9 1 0 0.209189 1.342882 -1.827598 10 6 0 1.372780 -1.353287 0.272373 11 1 0 1.231851 -2.442989 0.179238 12 6 0 1.372971 1.353320 0.272001 13 1 0 1.231989 2.442990 0.178701 14 6 0 2.484617 -0.761733 -0.526762 15 1 0 3.455997 -1.130875 -0.094111 16 1 0 2.439691 -1.144247 -1.581266 17 6 0 2.484515 0.761379 -0.527276 18 1 0 3.456070 1.131016 -0.095453 19 1 0 2.438993 1.143087 -1.582054 20 6 0 0.926798 -0.693709 1.427615 21 1 0 0.441978 -1.256748 2.239584 22 6 0 0.926888 0.694040 1.427408 23 1 0 0.442015 1.257332 2.239170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408775 0.000000 3 C 1.408783 2.279235 0.000000 4 O 2.234392 3.406967 1.220958 0.000000 5 O 2.234400 1.220959 3.406978 4.438648 0.000000 6 C 2.363969 2.336331 1.489602 2.502445 3.545553 7 H 3.337996 3.342676 2.247887 2.931757 4.529284 8 C 2.363876 1.489581 2.336202 3.545424 2.502457 9 H 3.337870 2.247659 3.342708 4.529336 2.931427 10 C 3.701955 3.753820 2.814765 3.361892 4.828471 11 H 4.109311 4.457023 2.954552 3.110544 5.600091 12 C 3.702102 2.814755 3.754008 4.828759 3.361751 13 H 4.109365 2.954468 4.457106 5.600259 3.110331 14 C 4.677789 4.318949 3.896392 4.625635 5.306261 15 H 5.650715 5.348290 4.842551 5.435728 6.291526 16 H 4.985929 4.646923 4.047060 4.728591 5.702232 17 C 4.677696 3.896241 4.318832 5.306231 4.625459 18 H 5.650865 4.842453 5.348477 6.291911 5.435516 19 H 4.985292 4.046549 4.646085 5.701398 4.728264 20 C 3.312040 3.395703 2.892950 3.470554 4.266297 21 H 3.469723 3.911346 3.093594 3.327369 4.714478 22 C 3.312093 2.892737 3.395924 4.266701 3.470134 23 H 3.469682 3.093205 3.911517 4.714880 3.326677 6 7 8 9 10 6 C 0.000000 7 H 1.094266 0.000000 8 C 1.421205 2.239105 0.000000 9 H 2.239379 2.685597 1.094270 0.000000 10 C 2.125618 2.400997 2.892218 3.610145 0.000000 11 H 2.540547 2.506921 3.660383 4.405229 1.102718 12 C 2.892259 3.610009 2.125689 2.400586 2.706607 13 H 3.660388 4.404967 2.540574 2.506310 3.800041 14 C 2.714541 2.684721 3.087712 3.361421 1.491554 15 H 3.779935 3.686758 4.183606 4.434660 2.126868 16 H 2.716034 2.252818 3.260239 3.349870 2.148947 17 C 3.087410 3.360892 2.714410 2.684416 2.519366 18 H 4.183458 4.434239 3.779782 3.686115 3.262997 19 H 3.259239 3.348360 2.715404 2.252163 3.287490 20 C 2.692501 3.396169 3.036706 3.906287 1.403043 21 H 3.368814 4.074962 3.862821 4.832622 2.178448 22 C 3.036735 3.906393 2.692439 3.395755 2.392587 23 H 3.862803 4.832682 3.368632 4.074326 3.398522 11 12 13 14 15 11 H 0.000000 12 C 3.800064 0.000000 13 H 4.885979 1.102706 0.000000 14 C 2.212347 2.519371 3.512407 0.000000 15 H 2.596765 3.262554 4.218192 1.125625 0.000000 16 H 2.498996 3.287907 4.174241 1.122637 1.801301 17 C 3.512308 1.491566 2.212473 1.523113 2.170722 18 H 4.218544 2.126908 2.596723 2.170771 2.261891 19 H 4.173642 2.148982 2.499373 2.178087 2.901581 20 C 2.170595 2.392665 3.389957 2.500204 2.983892 21 H 2.505214 3.398615 4.308064 3.474203 3.813959 22 C 3.389968 1.403070 2.170526 2.892158 3.470119 23 H 4.308078 2.178451 2.505071 3.987384 4.497980 16 17 18 19 20 16 H 0.000000 17 C 2.178145 0.000000 18 H 2.901290 1.125620 0.000000 19 H 2.287334 1.122644 1.801270 0.000000 20 C 3.397822 2.892294 3.470817 3.836492 0.000000 21 H 4.313051 3.987519 4.498728 4.934795 1.100616 22 C 3.836664 2.500306 2.984429 3.397789 1.387749 23 H 4.934980 3.474335 3.814570 4.313089 2.167994 21 22 23 21 H 0.000000 22 C 2.168026 0.000000 23 H 2.514080 1.100617 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): 1.2599642 0.8602097 0.6520279 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 468.8228343337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.154854 -0.000003 -0.021642 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.523803267391E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9989 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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.77D-06 Max=9.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.39D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.61D-08 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.17D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000617305 -0.000007311 -0.001066713 2 6 0.000486246 0.000057495 -0.000086189 3 6 0.000495479 -0.000089255 -0.000085175 4 8 -0.000160248 0.000268409 -0.000152638 5 8 -0.000158912 -0.000268338 -0.000154365 6 6 0.007500051 -0.004721591 0.006837674 7 1 -0.000897177 0.000579048 -0.000349011 8 6 0.007530997 0.004800599 0.006855114 9 1 -0.000899098 -0.000616778 -0.000377669 10 6 -0.007430216 0.002118063 -0.008335262 11 1 -0.000068100 0.000094866 -0.000038351 12 6 -0.007446183 -0.002164624 -0.008297680 13 1 -0.000053174 -0.000088783 -0.000048084 14 6 0.000374832 -0.000072147 0.000066714 15 1 -0.000123632 -0.000049079 0.000182230 16 1 0.000182493 0.000035139 -0.000014730 17 6 0.000367652 0.000085856 0.000068185 18 1 -0.000123889 0.000043368 0.000186813 19 1 0.000181469 -0.000026738 -0.000010816 20 6 -0.000830034 0.002722899 0.002194695 21 1 0.000634302 -0.000103645 0.000222208 22 6 -0.000821290 -0.002705144 0.002177488 23 1 0.000641127 0.000107689 0.000225562 ------------------------------------------------------------------- Cartesian Forces: Max 0.008335262 RMS 0.002803091 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 = 0.000007756 at pt 45 Maximum DWI gradient std dev = 0.028033390 at pt 38 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 0.25883 # 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 8 0 -2.071514 0.000042 0.204094 2 6 0 -1.382849 1.139619 -0.255221 3 6 0 -1.382961 -1.139608 -0.255245 4 8 0 -1.868047 -2.219035 0.046298 5 8 0 -1.867729 2.219114 0.046417 6 6 0 -0.171108 -0.717734 -1.013511 7 1 0 0.194038 -1.335754 -1.840494 8 6 0 -0.171114 0.717604 -1.013585 9 1 0 0.193967 1.335597 -1.840633 10 6 0 1.360371 -1.349592 0.258847 11 1 0 1.230454 -2.442059 0.178670 12 6 0 1.360545 1.349594 0.258484 13 1 0 1.230755 2.442060 0.178070 14 6 0 2.485270 -0.761800 -0.526687 15 1 0 3.453918 -1.132069 -0.090423 16 1 0 2.443407 -1.143481 -1.581845 17 6 0 2.485167 0.761452 -0.527184 18 1 0 3.453988 1.132148 -0.091673 19 1 0 2.442732 1.142429 -1.582579 20 6 0 0.925544 -0.689134 1.430927 21 1 0 0.453948 -1.259646 2.245137 22 6 0 0.925643 0.689479 1.430727 23 1 0 0.454100 1.260277 2.244772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408498 0.000000 3 C 1.408510 2.279228 0.000000 4 O 2.233965 3.406888 1.221228 0.000000 5 O 2.233981 1.221230 3.406907 4.438149 0.000000 6 C 2.368398 2.343733 1.490481 2.501340 3.553456 7 H 3.331278 3.335736 2.244641 2.931273 4.521991 8 C 2.368366 1.490474 2.343692 3.553418 2.501327 9 H 3.331219 2.244613 3.335685 4.521926 2.931237 10 C 3.688135 3.739746 2.798974 3.350192 4.816786 11 H 4.107006 4.454889 2.952050 3.109336 5.598462 12 C 3.688262 2.798963 3.739902 4.817047 3.350044 13 H 4.107202 2.952121 4.455067 5.598727 3.109283 14 C 4.677469 4.318730 3.896104 4.626361 5.306873 15 H 5.647904 5.346218 4.839693 5.433553 6.290396 16 H 4.988159 4.648947 4.049811 4.732472 5.704750 17 C 4.677377 3.895962 4.318610 5.306849 4.626176 18 H 5.648036 4.839607 5.346373 6.290748 5.433345 19 H 4.987551 4.049315 4.648165 5.703989 4.732119 20 C 3.310957 3.393540 2.894010 3.473031 4.263467 21 H 3.482905 3.922001 3.104924 3.338709 4.725075 22 C 3.311027 2.893819 3.393776 4.263895 3.472611 23 H 3.482999 3.104659 3.922286 4.725597 3.338117 6 7 8 9 10 6 C 0.000000 7 H 1.095071 0.000000 8 C 1.435339 2.243523 0.000000 9 H 2.243564 2.671351 1.095084 0.000000 10 C 2.088915 2.401616 2.870162 3.602576 0.000000 11 H 2.521700 2.524895 3.656411 4.407105 1.103082 12 C 2.870153 3.602436 2.088911 2.401540 2.699186 13 H 3.656417 4.406956 2.521711 2.524748 3.794727 14 C 2.700978 2.702824 3.079299 3.372773 1.492635 15 H 3.763586 3.705544 4.173054 4.447459 2.133599 16 H 2.709234 2.272340 3.259183 3.357495 2.145599 17 C 3.079010 3.372288 2.700803 2.702663 2.517840 18 H 4.172908 4.447043 3.763393 3.705130 3.265751 19 H 3.258252 3.356268 2.708583 2.271750 3.282152 20 C 2.679317 3.414003 3.026088 3.916356 1.413878 21 H 3.362016 4.094597 3.862575 4.847308 2.185186 22 C 3.026122 3.916338 2.679240 3.413886 2.391674 23 H 3.862619 4.847310 3.361885 4.094371 3.402447 11 12 13 14 15 11 H 0.000000 12 C 3.794724 0.000000 13 H 4.884120 1.103085 0.000000 14 C 2.212547 2.517832 3.512152 0.000000 15 H 2.594663 3.265363 4.217694 1.125036 0.000000 16 H 2.501394 3.282502 4.174198 1.122850 1.801556 17 C 3.512124 1.492635 2.212550 1.523251 2.171327 18 H 4.218073 2.133634 2.594493 2.171333 2.264217 19 H 4.173748 2.145590 2.501562 2.177798 2.902132 20 C 2.175744 2.391706 3.386323 2.504052 2.983852 21 H 2.504265 3.402476 4.310316 3.472337 3.804068 22 C 3.386309 1.413876 2.175726 2.893115 3.467580 23 H 4.310313 2.185168 2.504209 3.986907 4.491700 16 17 18 19 20 16 H 0.000000 17 C 2.177802 0.000000 18 H 2.901788 1.125033 0.000000 19 H 2.285910 1.122855 1.801539 0.000000 20 C 3.403988 2.893237 3.468199 3.838971 0.000000 21 H 4.314768 3.987035 4.492393 4.937270 1.100375 22 C 3.839133 2.504138 2.984323 3.403929 1.378613 23 H 4.937448 3.472434 3.804566 4.314760 2.164442 21 22 23 21 H 0.000000 22 C 2.164451 0.000000 23 H 2.519924 1.100378 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): 1.2617867 0.8621931 0.6530391 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 469.0007872519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= -0.000054 -0.000002 -0.000076 Rot= 1.000000 0.000001 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.550912083978E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9988 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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=6.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.42D-06 Max=1.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.42D-06 Max=1.46D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.94D-07 Max=3.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=6.52D-08 Max=9.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001253055 -0.000002606 -0.002269001 2 6 0.001110244 0.000093940 -0.000132228 3 6 0.001111818 -0.000095491 -0.000127931 4 8 -0.000388608 0.000514651 -0.000297140 5 8 -0.000391258 -0.000519007 -0.000298065 6 6 0.015133588 -0.008497954 0.014260964 7 1 -0.001640866 0.000959645 -0.000959258 8 6 0.015148590 0.008517483 0.014250755 9 1 -0.001645268 -0.000968167 -0.000957833 10 6 -0.015469397 0.004691459 -0.016322205 11 1 -0.000161020 0.000180315 -0.000041117 12 6 -0.015477601 -0.004697725 -0.016323149 13 1 -0.000158939 -0.000180756 -0.000041399 14 6 0.000753973 -0.000093487 0.000076684 15 1 -0.000251063 -0.000133260 0.000402701 16 1 0.000413129 0.000084451 -0.000053088 17 6 0.000758645 0.000092236 0.000084649 18 1 -0.000250953 0.000131962 0.000405400 19 1 0.000415000 -0.000082786 -0.000051967 20 6 -0.001436493 0.004609820 0.003682775 21 1 0.001301486 -0.000266926 0.000510127 22 6 -0.001432419 -0.004604852 0.003689612 23 1 0.001304356 0.000267056 0.000510714 ------------------------------------------------------------------- Cartesian Forces: Max 0.016323149 RMS 0.005601272 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 = 0.000006840 at pt 13 Maximum DWI gradient std dev = 0.015288224 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 0.51759 # 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 8 0 -2.070752 0.000041 0.202659 2 6 0 -1.381880 1.139643 -0.255279 3 6 0 -1.381990 -1.139632 -0.255300 4 8 0 -1.868306 -2.218733 0.046110 5 8 0 -1.867990 2.218810 0.046228 6 6 0 -0.158735 -0.724475 -1.001580 7 1 0 0.179336 -1.328056 -1.851805 8 6 0 -0.158734 0.724354 -1.001657 9 1 0 0.179250 1.327868 -1.851968 10 6 0 1.347612 -1.345699 0.245426 11 1 0 1.228870 -2.440773 0.178143 12 6 0 1.347780 1.345696 0.245062 13 1 0 1.229183 2.440773 0.177540 14 6 0 2.485839 -0.761861 -0.526621 15 1 0 3.451433 -1.133461 -0.086303 16 1 0 2.447516 -1.142669 -1.582417 17 6 0 2.485740 0.761512 -0.527112 18 1 0 3.451504 1.133531 -0.087531 19 1 0 2.446859 1.141629 -1.583143 20 6 0 0.924393 -0.685307 1.433845 21 1 0 0.466601 -1.262685 2.250649 22 6 0 0.924495 0.685655 1.433650 23 1 0 0.466772 1.263319 2.250292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408171 0.000000 3 C 1.408181 2.279275 0.000000 4 O 2.233484 3.406778 1.221396 0.000000 5 O 2.233500 1.221398 3.406795 4.437543 0.000000 6 C 2.372956 2.351166 1.491858 2.500618 3.561233 7 H 3.323787 3.328037 2.240998 2.930567 4.513794 8 C 2.372935 1.491854 2.351138 3.561209 2.500604 9 H 3.323722 2.240975 3.327969 4.513708 2.930549 10 C 3.673970 3.725286 2.782790 3.338269 4.804737 11 H 4.104349 4.452331 2.949141 3.107931 5.596397 12 C 3.674091 2.782776 3.725435 4.804992 3.338119 13 H 4.104556 2.949224 4.452514 5.596669 3.107892 14 C 4.677057 4.318402 3.895694 4.626994 5.307390 15 H 5.644718 5.343825 4.836381 5.430927 6.289002 16 H 4.990694 4.651292 4.052946 4.736701 5.707506 17 C 4.676967 3.895556 4.318283 5.307368 4.626813 18 H 5.644849 4.836298 5.343977 6.289349 5.430722 19 H 4.990102 4.052464 4.650527 5.706763 4.736358 20 C 3.310047 3.391530 2.894655 3.475107 4.261077 21 H 3.496698 3.932904 3.116443 3.350494 4.736095 22 C 3.310122 2.894469 3.391769 4.261510 3.474691 23 H 3.496812 3.116199 3.933204 4.736633 3.349921 6 7 8 9 10 6 C 0.000000 7 H 1.096123 0.000000 8 C 1.448829 2.247094 0.000000 9 H 2.247110 2.655924 1.096126 0.000000 10 C 2.051835 2.400741 2.847703 3.593340 0.000000 11 H 2.502573 2.541722 3.651767 4.407460 1.103546 12 C 2.847685 3.593197 2.051818 2.400691 2.691395 13 H 3.651772 4.407323 2.502581 2.541618 3.788932 14 C 2.687147 2.719678 3.070547 3.382879 1.494150 15 H 3.746774 3.723101 4.162049 4.459024 2.140362 16 H 2.702741 2.291633 3.258159 3.364706 2.142900 17 C 3.070265 3.382396 2.686971 2.719540 2.516444 18 H 4.161911 4.458605 3.746581 3.722721 3.268609 19 H 3.257250 3.363507 2.702102 2.291070 3.277012 20 C 2.665707 3.429830 3.015290 3.924879 1.423928 21 H 3.355250 4.113019 3.862235 4.860555 2.191800 22 C 3.015327 3.924858 2.665633 3.429739 2.391088 23 H 3.862286 4.860560 3.355132 4.112830 3.406221 11 12 13 14 15 11 H 0.000000 12 C 3.788927 0.000000 13 H 4.881546 1.103548 0.000000 14 C 2.212557 2.516440 3.511679 0.000000 15 H 2.592061 3.268238 4.217008 1.124427 0.000000 16 H 2.503946 3.277356 4.174068 1.123027 1.801746 17 C 3.511657 1.494148 2.212552 1.523373 2.172049 18 H 4.217385 2.140394 2.591882 2.172054 2.266993 19 H 4.173635 2.142884 2.504099 2.177391 2.902711 20 C 2.179715 2.391115 3.382835 2.507469 2.982888 21 H 2.502844 3.406245 4.312181 3.470068 3.793054 22 C 3.382823 1.423926 2.179699 2.894090 3.464802 23 H 4.312180 2.191782 2.502792 3.986130 4.484689 16 17 18 19 20 16 H 0.000000 17 C 2.177392 0.000000 18 H 2.902372 1.124424 0.000000 19 H 2.284298 1.123032 1.801730 0.000000 20 C 3.409827 2.894208 3.465407 3.841589 0.000000 21 H 4.316343 3.986257 4.485374 4.939645 1.100048 22 C 3.841747 2.507554 2.983347 3.409771 1.370961 23 H 4.939817 3.470161 3.793533 4.316338 2.161746 21 22 23 21 H 0.000000 22 C 2.161754 0.000000 23 H 2.526004 1.100051 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): 1.2637317 0.8642529 0.6540710 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 469.1977681509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= -0.000037 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.594614930864E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.80D-05 Max=4.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=9.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.21D-08 Max=5.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.43D-09 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001767973 -0.000001417 -0.003497681 2 6 0.001775245 0.000108734 0.000131431 3 6 0.001775902 -0.000108888 0.000134944 4 8 -0.000605535 0.000792311 -0.000509250 5 8 -0.000609281 -0.000795657 -0.000509885 6 6 0.021641374 -0.011244024 0.020486790 7 1 -0.002136772 0.001314631 -0.001265303 8 6 0.021650498 0.011254627 0.020480717 9 1 -0.002138312 -0.001317045 -0.001267294 10 6 -0.022432214 0.006985187 -0.022905851 11 1 -0.000245950 0.000267525 -0.000094950 12 6 -0.022440801 -0.006990471 -0.022906668 13 1 -0.000245018 -0.000267678 -0.000095082 14 6 0.000845526 -0.000103743 0.000069955 15 1 -0.000411446 -0.000214864 0.000635154 16 1 0.000632867 0.000123338 -0.000079910 17 6 0.000851505 0.000101795 0.000077053 18 1 -0.000411058 0.000213863 0.000637735 19 1 0.000635082 -0.000122365 -0.000079149 20 6 -0.001862596 0.005475575 0.004531278 21 1 0.001910085 -0.000421844 0.000743762 22 6 -0.001858966 -0.005471698 0.004537630 23 1 0.001911893 0.000422110 0.000744573 ------------------------------------------------------------------- Cartesian Forces: Max 0.022906668 RMS 0.007934359 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 = 0.000009287 at pt 28 Maximum DWI gradient std dev = 0.009000462 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 0.77636 # 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 8 0 -2.069985 0.000040 0.201065 2 6 0 -1.380767 1.139685 -0.255097 3 6 0 -1.380878 -1.139674 -0.255117 4 8 0 -1.868582 -2.218376 0.045863 5 8 0 -1.868267 2.218452 0.045981 6 6 0 -0.146163 -0.730755 -0.989511 7 1 0 0.165687 -1.319864 -1.861248 8 6 0 -0.146157 0.730639 -0.989591 9 1 0 0.165592 1.319664 -1.861424 10 6 0 1.334479 -1.341567 0.232143 11 1 0 1.227014 -2.439095 0.177259 12 6 0 1.334643 1.341562 0.231778 13 1 0 1.227331 2.439094 0.176656 14 6 0 2.486239 -0.761909 -0.526590 15 1 0 3.448397 -1.135034 -0.081636 16 1 0 2.452037 -1.141847 -1.582988 17 6 0 2.486143 0.761559 -0.527078 18 1 0 3.448471 1.135098 -0.082849 19 1 0 2.451394 1.140811 -1.583709 20 6 0 0.923357 -0.682237 1.436305 21 1 0 0.479887 -1.265879 2.256049 22 6 0 0.923461 0.682587 1.436113 23 1 0 0.480067 1.266516 2.255697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407798 0.000000 3 C 1.407807 2.279360 0.000000 4 O 2.232940 3.406628 1.221491 0.000000 5 O 2.232956 1.221492 3.406644 4.436829 0.000000 6 C 2.377525 2.358422 1.493677 2.500348 3.568713 7 H 3.315647 3.319732 2.236960 2.929615 4.504906 8 C 2.377509 1.493673 2.358402 3.568697 2.500332 9 H 3.315580 2.236940 3.319659 4.504812 2.929607 10 C 3.659406 3.710334 2.766107 3.326123 4.792284 11 H 4.101237 4.449171 2.945597 3.106234 5.593813 12 C 3.659524 2.766090 3.710479 4.792533 3.325972 13 H 4.101448 2.945684 4.449356 5.594087 3.106202 14 C 4.676454 4.317812 3.894996 4.627468 5.307741 15 H 5.640997 5.340904 4.832391 5.427720 6.287215 16 H 4.993539 4.653930 4.056413 4.741289 5.710532 17 C 4.676367 3.894862 4.317696 5.307721 4.627291 18 H 5.641128 4.832311 5.341056 6.287560 5.427519 19 H 4.992960 4.055942 4.653180 5.709802 4.740957 20 C 3.309292 3.389576 2.894763 3.476776 4.259127 21 H 3.511033 3.943936 3.127991 3.362659 4.747504 22 C 3.309370 2.894581 3.389818 4.259563 3.476362 23 H 3.511158 3.127759 3.944243 4.748051 3.362097 6 7 8 9 10 6 C 0.000000 7 H 1.097372 0.000000 8 C 1.461394 2.249799 0.000000 9 H 2.249809 2.639529 1.097374 0.000000 10 C 2.014406 2.397673 2.824705 3.582104 0.000000 11 H 2.483021 2.556288 3.646142 4.405805 1.104142 12 C 2.824682 3.581956 2.014383 2.397635 2.683129 13 H 3.646145 4.405668 2.483027 2.556204 3.782587 14 C 2.672977 2.734518 3.061304 3.391184 1.496071 15 H 3.729415 3.738632 4.150414 4.468780 2.147035 16 H 2.696638 2.310091 3.257137 3.371112 2.140916 17 C 3.061026 3.390700 2.672804 2.734395 2.515131 18 H 4.150282 4.468358 3.729226 3.738274 3.271399 19 H 3.256246 3.369927 2.696014 2.309546 3.272158 20 C 2.651567 3.443035 3.004172 3.931517 1.433090 21 H 3.348426 4.129622 3.861632 4.872105 2.198239 22 C 3.004211 3.931491 2.651496 3.442961 2.390749 23 H 3.861687 4.872108 3.348315 4.129456 3.409823 11 12 13 14 15 11 H 0.000000 12 C 3.782581 0.000000 13 H 4.878190 1.104143 0.000000 14 C 2.212240 2.515131 3.510815 0.000000 15 H 2.588850 3.271041 4.215951 1.123812 0.000000 16 H 2.506393 3.272501 4.173654 1.123164 1.801897 17 C 3.510795 1.496068 2.212233 1.523467 2.172882 18 H 4.216324 2.147065 2.588670 2.172886 2.270133 19 H 4.173230 2.140895 2.506542 2.176938 2.903397 20 C 2.182649 2.390774 3.379619 2.510360 2.980771 21 H 2.501200 3.409843 4.313859 3.467351 3.780734 22 C 3.379609 1.433088 2.182634 2.895004 3.461591 23 H 4.313860 2.198222 2.501152 3.985017 4.476779 16 17 18 19 20 16 H 0.000000 17 C 2.176938 0.000000 18 H 2.903063 1.123809 0.000000 19 H 2.282658 1.123169 1.801882 0.000000 20 C 3.415294 2.895120 3.462187 3.844332 0.000000 21 H 4.317750 3.985144 4.477458 4.941938 1.099675 22 C 3.844486 2.510445 2.981223 3.415242 1.364823 23 H 4.942103 3.467444 3.781203 4.317751 2.159987 21 22 23 21 H 0.000000 22 C 2.159994 0.000000 23 H 2.532395 1.099677 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): 1.2658603 0.8664310 0.6551461 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 469.4210308106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= -0.000012 0.000000 -0.000001 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.651407247164E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.89D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.59D-05 Max=3.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.97D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.92D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.07D-08 Max=2.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.50D-09 Max=6.41D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002169654 -0.000000821 -0.004723389 2 6 0.002535851 0.000126081 0.000664397 3 6 0.002536110 -0.000125726 0.000667283 4 8 -0.000794886 0.001093714 -0.000789117 5 8 -0.000799314 -0.001096261 -0.000789560 6 6 0.026738996 -0.012728823 0.025400016 7 1 -0.002356782 0.001609786 -0.001290744 8 6 0.026746493 0.012737444 0.025393936 9 1 -0.002357965 -0.001611443 -0.001292041 10 6 -0.028103632 0.009000509 -0.027720852 11 1 -0.000358711 0.000374211 -0.000192621 12 6 -0.028113042 -0.009005767 -0.027720998 13 1 -0.000358232 -0.000374373 -0.000192767 14 6 0.000626683 -0.000092935 0.000012700 15 1 -0.000601040 -0.000292588 0.000876651 16 1 0.000842855 0.000146246 -0.000096534 17 6 0.000633555 0.000090900 0.000019179 18 1 -0.000600466 0.000291744 0.000879170 19 1 0.000845245 -0.000145571 -0.000096029 20 6 -0.002041435 0.005397536 0.004598624 21 1 0.002423459 -0.000549991 0.000893908 22 6 -0.002038246 -0.005393993 0.004604280 23 1 0.002424851 0.000550120 0.000894507 ------------------------------------------------------------------- Cartesian Forces: Max 0.028113042 RMS 0.009718759 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 = 0.000007983 at pt 67 Maximum DWI gradient std dev = 0.006003912 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 1.03513 # 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 8 0 -2.069211 0.000040 0.199301 2 6 0 -1.379463 1.139736 -0.254658 3 6 0 -1.379573 -1.139725 -0.254677 4 8 0 -1.868873 -2.217966 0.045549 5 8 0 -1.868560 2.218041 0.045667 6 6 0 -0.133446 -0.736534 -0.977297 7 1 0 0.153419 -1.311353 -1.868685 8 6 0 -0.133437 0.736422 -0.977380 9 1 0 0.153319 1.311146 -1.868867 10 6 0 1.321009 -1.337198 0.219025 11 1 0 1.224758 -2.437019 0.175900 12 6 0 1.321168 1.337190 0.218661 13 1 0 1.225077 2.437017 0.175296 14 6 0 2.486424 -0.761942 -0.526600 15 1 0 3.444745 -1.136768 -0.076368 16 1 0 2.456976 -1.141065 -1.583538 17 6 0 2.486331 0.761591 -0.527086 18 1 0 3.444823 1.136828 -0.077567 19 1 0 2.456346 1.140033 -1.584258 20 6 0 0.922444 -0.679834 1.438280 21 1 0 0.493693 -1.269195 2.261220 22 6 0 0.922549 0.680186 1.438090 23 1 0 0.493880 1.269832 2.260871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407387 0.000000 3 C 1.407395 2.279461 0.000000 4 O 2.232336 3.406436 1.221537 0.000000 5 O 2.232352 1.221538 3.406451 4.436007 0.000000 6 C 2.382039 2.365408 1.495853 2.500512 3.575835 7 H 3.307023 3.310988 2.232609 2.928464 4.495528 8 C 2.382028 1.495850 2.365393 3.575826 2.500494 9 H 3.306955 2.232592 3.310912 4.495428 2.928462 10 C 3.644474 3.694878 2.748915 3.313788 4.779449 11 H 4.097564 4.445280 2.941243 3.104114 5.590631 12 C 3.644587 2.748896 3.695019 4.779693 3.313637 13 H 4.097776 2.941331 4.445465 5.590906 3.104085 14 C 4.675613 4.316875 3.893918 4.627739 5.307888 15 H 5.636669 5.337344 4.827613 5.423872 6.284970 16 H 4.996700 4.656849 4.060171 4.746221 5.713858 17 C 4.675528 3.893786 4.316761 5.307868 4.627566 18 H 5.636800 4.827536 5.337496 6.285314 5.423675 19 H 4.996132 4.059712 4.656110 5.713138 4.745900 20 C 3.308670 3.387572 2.894284 3.478073 4.257552 21 H 3.525754 3.954909 3.139367 3.375068 4.759173 22 C 3.308750 2.894105 3.387816 4.257991 3.477662 23 H 3.525886 3.139144 3.955220 4.759724 3.374514 6 7 8 9 10 6 C 0.000000 7 H 1.098763 0.000000 8 C 1.472957 2.251687 0.000000 9 H 2.251694 2.622499 1.098765 0.000000 10 C 1.976720 2.392168 2.801196 3.568826 0.000000 11 H 2.462971 2.568116 3.639433 4.402021 1.104866 12 C 2.801170 3.568674 1.976692 2.392138 2.674389 13 H 3.639435 4.401885 2.462974 2.568044 3.775688 14 C 2.658475 2.746991 3.051551 3.397463 1.498355 15 H 3.711511 3.751761 4.138122 4.476475 2.153528 16 H 2.690996 2.327377 3.256168 3.376624 2.139655 17 C 3.051278 3.396979 2.658304 2.746877 2.513876 18 H 4.137996 4.476052 3.711325 3.751419 3.274044 19 H 3.255292 3.375451 2.690386 2.326847 3.267643 20 C 2.636879 3.453438 2.992671 3.936086 1.441376 21 H 3.341410 4.144114 3.860611 4.881765 2.204459 22 C 2.992711 3.936058 2.636809 3.453374 2.390550 23 H 3.860670 4.881768 3.341305 4.143962 3.413192 11 12 13 14 15 11 H 0.000000 12 C 3.775682 0.000000 13 H 4.874036 1.104868 0.000000 14 C 2.211604 2.513879 3.509557 0.000000 15 H 2.585079 3.273697 4.214523 1.123203 0.000000 16 H 2.508681 3.267986 4.172978 1.123263 1.802018 17 C 3.509538 1.498351 2.211595 1.523533 2.173815 18 H 4.214893 2.153557 2.584899 2.173819 2.273597 19 H 4.172561 2.139630 2.508828 2.176477 2.904219 20 C 2.184650 2.390573 3.376607 2.512674 2.977407 21 H 2.499366 3.413211 4.315322 3.464134 3.767036 22 C 3.376598 1.441375 2.184635 2.895763 3.457800 23 H 4.315324 2.204442 2.499319 3.983507 4.467887 16 17 18 19 20 16 H 0.000000 17 C 2.176477 0.000000 18 H 2.903892 1.123200 0.000000 19 H 2.281098 1.123268 1.802003 0.000000 20 C 3.420367 2.895878 3.458389 3.847143 0.000000 21 H 4.318919 3.983634 4.468562 4.944096 1.099274 22 C 3.847293 2.512759 2.977853 3.420319 1.360020 23 H 4.944254 3.464227 3.767499 4.318928 2.159055 21 22 23 21 H 0.000000 22 C 2.159061 0.000000 23 H 2.539026 1.099276 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): 1.2682037 0.8687459 0.6562739 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 469.6741770996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000014 0.000000 0.000036 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718044457394E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.87D-07 Max=1.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.52D-08 Max=1.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.27D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002486385 -0.000000427 -0.005912124 2 6 0.003384308 0.000137017 0.001368396 3 6 0.003384382 -0.000136360 0.001370771 4 8 -0.000949323 0.001398188 -0.001116666 5 8 -0.000954279 -0.001400067 -0.001116947 6 6 0.030629198 -0.013282309 0.029262259 7 1 -0.002354594 0.001833154 -0.001120853 8 6 0.030635778 0.013289796 0.029256222 9 1 -0.002355575 -0.001834476 -0.001121668 10 6 -0.032654320 0.010752287 -0.031132180 11 1 -0.000496791 0.000489702 -0.000322346 12 6 -0.032664385 -0.010757643 -0.031131780 13 1 -0.000496592 -0.000489901 -0.000322516 14 6 0.000160296 -0.000069214 -0.000077823 15 1 -0.000808200 -0.000361447 0.001117846 16 1 0.001037279 0.000152288 -0.000102682 17 6 0.000167845 0.000067264 -0.000071781 18 1 -0.000807470 0.000360746 0.001120350 19 1 0.001039818 -0.000151786 -0.000102387 20 6 -0.002034451 0.004820050 0.004107977 21 1 0.002840607 -0.000649980 0.000967301 22 6 -0.002031648 -0.004816885 0.004112904 23 1 0.002841732 0.000650002 0.000967730 ------------------------------------------------------------------- Cartesian Forces: Max 0.032664385 RMS 0.011070421 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 = 0.000006155 at pt 45 Maximum DWI gradient std dev = 0.004345787 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 1.29390 # 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 8 0 -2.068429 0.000040 0.197367 2 6 0 -1.377941 1.139788 -0.253961 3 6 0 -1.378051 -1.139776 -0.253978 4 8 0 -1.869175 -2.217505 0.045164 5 8 0 -1.868863 2.217580 0.045282 6 6 0 -0.120643 -0.741828 -0.964945 7 1 0 0.142724 -1.302694 -1.874130 8 6 0 -0.120631 0.741719 -0.965031 9 1 0 0.142620 1.302481 -1.874315 10 6 0 1.307258 -1.332615 0.206085 11 1 0 1.222036 -2.434570 0.174023 12 6 0 1.307414 1.332605 0.205721 13 1 0 1.222357 2.434567 0.173418 14 6 0 2.486367 -0.761961 -0.526650 15 1 0 3.440460 -1.138630 -0.070499 16 1 0 2.462301 -1.140368 -1.584044 17 6 0 2.486277 0.761609 -0.527133 18 1 0 3.440542 1.138688 -0.071686 19 1 0 2.461683 1.139337 -1.584763 20 6 0 0.921653 -0.677976 1.439779 21 1 0 0.507897 -1.272585 2.266056 22 6 0 0.921759 0.678329 1.439592 23 1 0 0.508089 1.273222 2.265709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406945 0.000000 3 C 1.406952 2.279564 0.000000 4 O 2.231675 3.406200 1.221551 0.000000 5 O 2.231690 1.221551 3.406214 4.435085 0.000000 6 C 2.386463 2.372082 1.498303 2.501061 3.582587 7 H 3.298092 3.301982 2.228047 2.927167 4.485861 8 C 2.386455 1.498301 2.372072 3.582583 2.501042 9 H 3.298023 2.228031 3.301901 4.485757 2.927170 10 C 3.629230 3.678955 2.731252 3.301311 4.766287 11 H 4.093291 4.440617 2.936006 3.101501 5.586836 12 C 3.629340 2.731230 3.679092 4.766526 3.301160 13 H 4.093503 2.936095 4.440802 5.587109 3.101474 14 C 4.674507 4.315540 3.892406 4.627777 5.307806 15 H 5.631712 5.333088 4.822003 5.419369 6.282234 16 H 5.000147 4.660010 4.064159 4.751445 5.717474 17 C 4.674424 3.892278 4.315428 5.307787 4.627608 18 H 5.631844 4.821929 5.333242 6.282577 5.419176 19 H 4.999590 4.063711 4.659282 5.716763 4.751135 20 C 3.308154 3.385433 2.893219 3.479054 4.256272 21 H 3.540693 3.965655 3.150399 3.387581 4.770963 22 C 3.308236 2.893041 3.385678 4.256712 3.478644 23 H 3.540830 3.150182 3.965969 4.771517 3.387035 6 7 8 9 10 6 C 0.000000 7 H 1.100249 0.000000 8 C 1.483547 2.252874 0.000000 9 H 2.252878 2.605175 1.100252 0.000000 10 C 1.938877 2.384184 2.777273 3.553615 0.000000 11 H 2.442419 2.577012 3.631668 4.396178 1.105710 12 C 2.777243 3.553461 1.938845 2.384157 2.665220 13 H 3.631667 4.396041 2.442420 2.576948 3.768280 14 C 2.643674 2.756947 3.041327 3.401658 1.500948 15 H 3.693093 3.762321 4.125200 4.482023 2.159786 16 H 2.685837 2.343275 3.255299 3.381226 2.139076 17 C 3.041059 3.401175 2.643506 2.756842 2.512662 18 H 4.125081 4.481601 3.692912 3.761993 3.276491 19 H 3.254438 3.380062 2.685241 2.342758 3.263493 20 C 2.621671 3.461069 2.980772 3.938569 1.448877 21 H 3.334087 4.156369 3.859066 4.889486 2.210444 22 C 2.980813 3.938540 2.621603 3.461012 2.390406 23 H 3.859127 4.889489 3.333986 4.156227 3.416300 11 12 13 14 15 11 H 0.000000 12 C 3.768275 0.000000 13 H 4.869137 1.105712 0.000000 14 C 2.210678 2.512669 3.507935 0.000000 15 H 2.580824 3.276154 4.212745 1.122607 0.000000 16 H 2.510780 3.263835 4.172085 1.123323 1.802114 17 C 3.507917 1.500943 2.210669 1.523570 2.174831 18 H 4.213111 2.159814 2.580644 2.174835 2.277318 19 H 4.171674 2.139048 2.510927 2.176040 2.905191 20 C 2.185861 2.390428 3.373725 2.514404 2.972798 21 H 2.497360 3.416317 4.316546 3.460388 3.751980 22 C 3.373717 1.448876 2.185847 2.896297 3.453341 23 H 4.316549 2.210429 2.497315 3.981560 4.457993 16 17 18 19 20 16 H 0.000000 17 C 2.176041 0.000000 18 H 2.904871 1.122604 0.000000 19 H 2.279705 1.123328 1.802100 0.000000 20 C 3.425042 2.896411 3.453925 3.849959 0.000000 21 H 4.319775 3.981688 4.458663 4.946055 1.098857 22 C 3.850104 2.514489 2.973240 3.424999 1.356305 23 H 4.946207 3.460483 3.752439 4.319791 2.158789 21 22 23 21 H 0.000000 22 C 2.158794 0.000000 23 H 2.545808 1.098859 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): 1.2707691 0.8712027 0.6574577 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 469.9582132382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000038 0.000000 0.000070 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.792158104780E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.23D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.83D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.65D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.42D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.18D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.62D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002748882 -0.000000141 -0.007040689 2 6 0.004284672 0.000136711 0.002156520 3 6 0.004284653 -0.000135862 0.002158504 4 8 -0.001064208 0.001691192 -0.001471930 5 8 -0.001069615 -0.001692485 -0.001472062 6 6 0.033587641 -0.013293910 0.032350770 7 1 -0.002201714 0.001989149 -0.000843324 8 6 0.033593547 0.013300579 0.032344798 9 1 -0.002202531 -0.001990269 -0.000843805 10 6 -0.036309844 0.012252620 -0.033566376 11 1 -0.000648707 0.000602655 -0.000467366 12 6 -0.036320354 -0.012258100 -0.033565529 13 1 -0.000648714 -0.000602894 -0.000467557 14 6 -0.000474402 -0.000039801 -0.000179912 15 1 -0.001021702 -0.000418777 0.001349908 16 1 0.001211560 0.000143445 -0.000098953 17 6 -0.000466306 0.000038027 -0.000174182 18 1 -0.001020845 0.000418218 0.001352432 19 1 0.001214235 -0.000143045 -0.000098834 20 6 -0.001914652 0.004091605 0.003306683 21 1 0.003174818 -0.000725643 0.000979848 22 6 -0.001912177 -0.004088850 0.003310911 23 1 0.003175760 0.000725577 0.000980144 ------------------------------------------------------------------- Cartesian Forces: Max 0.036320354 RMS 0.012114395 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 = 0.000004515 at pt 45 Maximum DWI gradient std dev = 0.003252331 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 1.55267 # 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 8 0 -2.067635 0.000040 0.195269 2 6 0 -1.376194 1.139836 -0.253016 3 6 0 -1.376304 -1.139824 -0.253033 4 8 0 -1.869480 -2.216998 0.044706 5 8 0 -1.869170 2.217073 0.044824 6 6 0 -0.107810 -0.746684 -0.952471 7 1 0 0.133654 -1.294022 -1.877721 8 6 0 -0.107796 0.746577 -0.952559 9 1 0 0.133546 1.293804 -1.877908 10 6 0 1.293289 -1.327851 0.193325 11 1 0 1.218836 -2.431796 0.171640 12 6 0 1.293440 1.327839 0.192962 13 1 0 1.219156 2.431792 0.171034 14 6 0 2.486059 -0.761968 -0.526733 15 1 0 3.435550 -1.140585 -0.064063 16 1 0 2.467962 -1.139786 -1.584483 17 6 0 2.485972 0.761615 -0.527214 18 1 0 3.435636 1.140640 -0.065239 19 1 0 2.467356 1.138758 -1.585202 20 6 0 0.920978 -0.676542 1.440837 21 1 0 0.522393 -1.276015 2.270485 22 6 0 0.921086 0.676895 1.440651 23 1 0 0.522588 1.276651 2.270138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406480 0.000000 3 C 1.406486 2.279660 0.000000 4 O 2.230962 3.405922 1.221546 0.000000 5 O 2.230977 1.221546 3.405935 4.434071 0.000000 6 C 2.390779 2.378444 1.500950 2.501933 3.588990 7 H 3.289006 3.292866 2.223367 2.925775 4.476077 8 C 2.390773 1.500948 2.378437 3.588990 2.501913 9 H 3.288935 2.223352 3.292782 4.475968 2.925782 10 C 3.613739 3.662627 2.713175 3.288735 4.752861 11 H 4.088433 4.435208 2.929897 3.098379 5.582459 12 C 3.613846 2.713151 3.662760 4.753095 3.288584 13 H 4.088643 2.929985 4.435391 5.582731 3.098354 14 C 4.673123 4.313789 3.890442 4.627567 5.307484 15 H 5.626129 5.328124 4.815564 5.414226 6.278996 16 H 5.003835 4.663369 4.068310 4.756895 5.721351 17 C 4.673042 3.890317 4.313679 5.307466 4.627403 18 H 5.626263 4.815493 5.328279 6.279338 5.414037 19 H 5.003289 4.067873 4.662653 5.720651 4.756596 20 C 3.307720 3.383100 2.891597 3.479777 4.255207 21 H 3.555711 3.976056 3.160971 3.400088 4.782761 22 C 3.307803 2.891421 3.383347 4.255648 3.479369 23 H 3.555851 3.160759 3.976372 4.783318 3.399548 6 7 8 9 10 6 C 0.000000 7 H 1.101803 0.000000 8 C 1.493262 2.253501 0.000000 9 H 2.253504 2.587826 1.101805 0.000000 10 C 1.900969 2.373843 2.753061 3.536678 0.000000 11 H 2.421408 2.583028 3.622959 4.388462 1.106665 12 C 2.753028 3.536521 1.900932 2.373818 2.655691 13 H 3.622957 4.388326 2.421407 2.582969 3.760441 14 C 2.628619 2.764427 3.030696 3.403849 1.503798 15 H 3.674211 3.770334 4.111704 4.485478 2.165780 16 H 2.681150 2.357705 3.254570 3.384960 2.139118 17 C 3.030432 3.403368 2.628455 2.764328 2.511482 18 H 4.111592 4.485059 3.674035 3.770017 3.278713 19 H 3.253723 3.383807 2.680569 2.357198 3.259717 20 C 2.606003 3.466120 2.968499 3.939084 1.455715 21 H 3.326378 4.166420 3.856945 4.895338 2.216204 22 C 2.968541 3.939055 2.605936 3.466068 2.390265 23 H 3.857007 4.895341 3.326280 4.166286 3.419147 11 12 13 14 15 11 H 0.000000 12 C 3.760436 0.000000 13 H 4.863588 1.106667 0.000000 14 C 2.209504 2.511492 3.505998 0.000000 15 H 2.576160 3.278387 4.210648 1.122029 0.000000 16 H 2.512682 3.260059 4.171034 1.123347 1.802194 17 C 3.505982 1.503794 2.209495 1.523583 2.175908 18 H 4.211011 2.165806 2.575982 2.175912 2.281226 19 H 4.170629 2.139087 2.512828 2.175652 2.906315 20 C 2.186435 2.390285 3.370912 2.515573 2.967008 21 H 2.495198 3.419162 4.317523 3.456105 3.735631 22 C 3.370906 1.455714 2.186421 2.896561 3.448178 23 H 4.317527 2.216189 2.495154 3.979155 4.447120 16 17 18 19 20 16 H 0.000000 17 C 2.175653 0.000000 18 H 2.906001 1.122026 0.000000 19 H 2.278544 1.123352 1.802181 0.000000 20 C 3.429331 2.896675 3.448757 3.852727 0.000000 21 H 4.320251 3.979284 4.447788 4.947760 1.098432 22 C 3.852868 2.515659 2.967445 3.429293 1.353437 23 H 4.947904 3.456200 3.736086 4.320276 2.159032 21 22 23 21 H 0.000000 22 C 2.159036 0.000000 23 H 2.552666 1.098434 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): 1.2735459 0.8737972 0.6586963 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 470.2722042113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000061 0.000000 0.000099 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.872064517746E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.11D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.70D-07 Max=9.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=1.97D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=4.08D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002981971 0.000000083 -0.008096037 2 6 0.005196255 0.000126248 0.002968045 3 6 0.005196226 -0.000125273 0.002969726 4 8 -0.001138134 0.001964781 -0.001839188 5 8 -0.001143926 -0.001965556 -0.001839188 6 6 0.035797495 -0.013024561 0.034828178 7 1 -0.001960090 0.002089910 -0.000520740 8 6 0.035802778 0.013030526 0.034822214 9 1 -0.001960767 -0.002090886 -0.000520992 10 6 -0.039214374 0.013499727 -0.035294586 11 1 -0.000803177 0.000705530 -0.000613702 12 6 -0.039225063 -0.013505298 -0.035293307 13 1 -0.000803342 -0.000705805 -0.000613911 14 6 -0.001209851 -0.000008993 -0.000279243 15 1 -0.001233456 -0.000464018 0.001566700 16 1 0.001363312 0.000122896 -0.000086351 17 6 -0.001201293 0.000007448 -0.000273726 18 1 -0.001232492 0.000463594 0.001569263 19 1 0.001366116 -0.000122551 -0.000086379 20 6 -0.001731365 0.003388698 0.002367527 21 1 0.003440776 -0.000781898 0.000947197 22 6 -0.001729183 -0.003386361 0.002371113 23 1 0.003441584 0.000781758 0.000947387 ------------------------------------------------------------------- Cartesian Forces: Max 0.039225063 RMS 0.012924497 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 = 0.000003653 at pt 29 Maximum DWI gradient std dev = 0.002484070 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.81145 # 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 8 0 -2.066825 0.000040 0.193016 2 6 0 -1.374223 1.139877 -0.251839 3 6 0 -1.374334 -1.139865 -0.251855 4 8 0 -1.869784 -2.216449 0.044175 5 8 0 -1.869476 2.216524 0.044293 6 6 0 -0.094992 -0.751163 -0.939891 7 1 0 0.126146 -1.285421 -1.879662 8 6 0 -0.094977 0.751058 -0.939980 9 1 0 0.126036 1.285200 -1.879850 10 6 0 1.279157 -1.322946 0.180740 11 1 0 1.215174 -2.428752 0.168791 12 6 0 1.279304 1.322932 0.180377 13 1 0 1.215493 2.428747 0.168183 14 6 0 2.485499 -0.761963 -0.526846 15 1 0 3.430036 -1.142603 -0.057100 16 1 0 2.473909 -1.139340 -1.584834 17 6 0 2.485416 0.761610 -0.527325 18 1 0 3.430126 1.142657 -0.058265 19 1 0 2.473315 1.138313 -1.585553 20 6 0 0.920412 -0.675427 1.441497 21 1 0 0.537115 -1.279462 2.274467 22 6 0 0.920520 0.675781 1.441312 23 1 0 0.537313 1.280098 2.274121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405995 0.000000 3 C 1.406001 2.279743 0.000000 4 O 2.230202 3.405603 1.221531 0.000000 5 O 2.230216 1.221531 3.405616 4.432973 0.000000 6 C 2.394976 2.384509 1.503728 2.503065 3.595077 7 H 3.279867 3.283747 2.218645 2.924329 4.466288 8 C 2.394972 1.503726 2.384505 3.595080 2.503045 9 H 3.279794 2.218630 3.283660 4.466175 2.924339 10 C 3.598060 3.645964 2.694749 3.276099 4.739236 11 H 4.083030 4.429111 2.922964 3.094764 5.577558 12 C 3.598164 2.694722 3.646093 4.739465 3.275949 13 H 4.083239 2.923052 4.429292 5.577827 3.094740 14 C 4.671456 4.311622 3.888025 4.627103 5.306919 15 H 5.619935 5.322457 4.808317 5.408465 6.275256 16 H 5.007714 4.666887 4.072568 4.762511 5.725458 17 C 4.671378 3.887903 4.311515 5.306903 4.626943 18 H 5.620070 4.808249 5.322614 6.275599 5.408280 19 H 5.007179 4.072143 4.666182 5.724767 4.762223 20 C 3.307347 3.380542 2.889464 3.480295 4.254296 21 H 3.570723 3.986055 3.171028 3.412522 4.794504 22 C 3.307430 2.889289 3.380790 4.254737 3.479889 23 H 3.570865 3.170821 3.986373 4.795062 3.411987 6 7 8 9 10 6 C 0.000000 7 H 1.103406 0.000000 8 C 1.502221 2.253696 0.000000 9 H 2.253698 2.570622 1.103408 0.000000 10 C 1.863072 2.361377 2.728690 3.518260 0.000000 11 H 2.400003 2.586377 3.613455 4.379109 1.107719 12 C 2.728656 3.518102 1.863032 2.361353 2.645879 13 H 3.613451 4.378972 2.399999 2.586321 3.752254 14 C 2.613361 2.769597 3.019730 3.404198 1.506865 15 H 3.654910 3.775953 4.097700 4.486989 2.171491 16 H 2.676918 2.370708 3.254016 3.387911 2.139718 17 C 3.019470 3.403720 2.613201 2.769503 2.510337 18 H 4.097594 4.486573 3.654740 3.775647 3.280700 19 H 3.253183 3.386767 2.676351 2.370213 3.256317 20 C 2.589941 3.468869 2.955894 3.937822 1.462016 21 H 3.318246 4.174412 3.854247 4.899472 2.221758 22 C 2.955937 3.937793 2.589875 3.468821 2.390100 23 H 3.854310 4.899476 3.318150 4.174284 3.421756 11 12 13 14 15 11 H 0.000000 12 C 3.752250 0.000000 13 H 4.857499 1.107721 0.000000 14 C 2.208126 2.510350 3.503800 0.000000 15 H 2.571151 3.280382 4.208265 1.121472 0.000000 16 H 2.514398 3.256660 4.169884 1.123337 1.802265 17 C 3.503784 1.506860 2.208117 1.523574 2.177028 18 H 4.208626 2.171517 2.570975 2.177032 2.285260 19 H 4.169484 2.139686 2.514544 2.175330 2.907587 20 C 2.186508 2.390119 3.368129 2.516220 2.960112 21 H 2.492890 3.421771 4.318268 3.451284 3.718054 22 C 3.368124 1.462016 2.186494 2.896535 3.442301 23 H 4.318272 2.221745 2.492848 3.976287 4.435303 16 17 18 19 20 16 H 0.000000 17 C 2.175332 0.000000 18 H 2.907279 1.121469 0.000000 19 H 2.277654 1.123343 1.802253 0.000000 20 C 3.433257 2.896649 3.442874 3.855411 0.000000 21 H 4.320302 3.976416 4.435968 4.949168 1.098004 22 C 3.855547 2.516307 2.960546 3.433224 1.351208 23 H 4.949305 3.451381 3.718505 4.320334 2.159653 21 22 23 21 H 0.000000 22 C 2.159658 0.000000 23 H 2.559560 1.098005 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): 1.2765136 0.8765207 0.6599864 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 470.6142132469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000081 0.000000 0.000124 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.956399302675E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.43D-06 Max=3.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=8.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.15D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.93D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003201608 0.000000256 -0.009070093 2 6 0.006081905 0.000109201 0.003763355 3 6 0.006081909 -0.000108145 0.003764832 4 8 -0.001172496 0.002214091 -0.002206353 5 8 -0.001178627 -0.002214404 -0.002206229 6 6 0.037312821 -0.012599873 0.036730364 7 1 -0.001675211 0.002147495 -0.000193251 8 6 0.037317372 0.012605133 0.036724271 9 1 -0.001675769 -0.002148360 -0.000193350 10 6 -0.041396914 0.014467663 -0.036418100 11 1 -0.000951279 0.000793005 -0.000751595 12 6 -0.041407418 -0.014473233 -0.036416314 13 1 -0.000951569 -0.000793309 -0.000751819 14 6 -0.001994363 0.000021173 -0.000367717 15 1 -0.001437543 -0.000497532 0.001764189 16 1 0.001491438 0.000093746 -0.000065952 17 6 -0.001985398 -0.000022450 -0.000362334 18 1 -0.001436493 0.000497235 0.001766803 19 1 0.001494359 -0.000093419 -0.000066100 20 6 -0.001510410 0.002773548 0.001394217 21 1 0.003649919 -0.000822828 0.000881919 22 6 -0.001508467 -0.002771614 0.001397236 23 1 0.003650626 0.000822622 0.000882020 ------------------------------------------------------------------- Cartesian Forces: Max 0.041407418 RMS 0.013520224 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 = 0.000003709 at pt 19 Maximum DWI gradient std dev = 0.001959159 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.07023 # 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 8 0 -2.065988 0.000040 0.190607 2 6 0 -1.372032 1.139912 -0.250440 3 6 0 -1.372143 -1.139899 -0.250456 4 8 0 -1.870081 -2.215860 0.043571 5 8 0 -1.869775 2.215934 0.043689 6 6 0 -0.082232 -0.755322 -0.927220 7 1 0 0.120065 -1.276923 -1.880180 8 6 0 -0.082215 0.755219 -0.927311 9 1 0 0.119952 1.276699 -1.880369 10 6 0 1.264911 -1.317938 0.168322 11 1 0 1.211071 -2.425490 0.165517 12 6 0 1.265055 1.317922 0.167960 13 1 0 1.211389 2.425483 0.164909 14 6 0 2.484691 -0.761949 -0.526982 15 1 0 3.423926 -1.144663 -0.049630 16 1 0 2.480114 -1.139041 -1.585080 17 6 0 2.484610 0.761596 -0.527459 18 1 0 3.424021 1.144716 -0.050785 19 1 0 2.479532 1.138015 -1.585800 20 6 0 0.919945 -0.674551 1.441806 21 1 0 0.552058 -1.282924 2.277993 22 6 0 0.920054 0.674906 1.441622 23 1 0 0.552259 1.283559 2.277647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405491 0.000000 3 C 1.405496 2.279811 0.000000 4 O 2.229397 3.405246 1.221509 0.000000 5 O 2.229411 1.221509 3.405258 4.431794 0.000000 6 C 2.399041 2.390298 1.506579 2.504398 3.600880 7 H 3.270722 3.274675 2.213924 2.922859 4.456544 8 C 2.399039 1.506576 2.390297 3.600887 2.504376 9 H 3.270647 2.213910 3.274586 4.456427 2.922871 10 C 3.582242 3.629030 2.676029 3.263435 4.725468 11 H 4.077124 4.422390 2.915265 3.090682 5.572187 12 C 3.582342 2.676000 3.629156 4.725693 3.263285 13 H 4.077332 2.915351 4.422569 5.572454 3.090659 14 C 4.669501 4.309044 3.885161 4.626384 5.306112 15 H 5.613129 5.316091 4.800274 5.402098 6.271012 16 H 5.011748 4.670538 4.076899 4.768254 5.729772 17 C 4.669425 3.885042 4.308940 5.306096 4.626227 18 H 5.613265 4.800209 5.316251 6.271355 5.401917 19 H 5.011224 4.076486 4.669844 5.729089 4.767978 20 C 3.307018 3.377741 2.886861 3.480652 4.253490 21 H 3.585714 3.995651 3.180575 3.424875 4.806183 22 C 3.307103 2.886687 3.377989 4.253931 3.480248 23 H 3.585858 3.180371 3.995970 4.806741 3.424345 6 7 8 9 10 6 C 0.000000 7 H 1.105046 0.000000 8 C 1.510540 2.253548 0.000000 9 H 2.253548 2.553622 1.105049 0.000000 10 C 1.825252 2.347066 2.704282 3.498601 0.000000 11 H 2.378270 2.587350 3.603300 4.368339 1.108863 12 C 2.704245 3.498443 1.825210 2.347043 2.635861 13 H 3.603293 4.368202 2.378264 2.587296 3.743806 14 C 2.597947 2.772688 3.008499 3.402900 1.510110 15 H 3.635229 3.779405 4.083246 4.486740 2.176895 16 H 2.673133 2.382421 3.253677 3.390185 2.140827 17 C 3.008243 3.402424 2.597790 2.772599 2.509231 18 H 4.083147 4.486329 3.635065 3.779109 3.282442 19 H 3.252858 3.389052 2.672581 2.381936 3.253299 20 C 2.573551 3.469618 2.943005 3.934998 1.467893 21 H 3.309694 4.180557 3.851013 4.902077 2.227128 22 C 2.943049 3.934970 2.573487 3.469573 2.389905 23 H 3.851076 4.902080 3.309601 4.180435 3.424166 11 12 13 14 15 11 H 0.000000 12 C 3.743802 0.000000 13 H 4.850973 1.108865 0.000000 14 C 2.206587 2.509247 3.501391 0.000000 15 H 2.565839 3.282133 4.205627 1.120936 0.000000 16 H 2.515951 3.253642 4.168688 1.123295 1.802337 17 C 3.501376 1.510106 2.206579 1.523545 2.178178 18 H 4.205984 2.176920 2.565664 2.178182 2.289379 19 H 4.168294 2.140793 2.516097 2.175084 2.909007 20 C 2.186196 2.389924 3.365356 2.516385 2.952170 21 H 2.490444 3.424180 4.318811 3.445921 3.699266 22 C 3.365351 1.467893 2.186182 2.896212 3.435701 23 H 4.318816 2.227115 2.490403 3.972951 4.422551 16 17 18 19 20 16 H 0.000000 17 C 2.175087 0.000000 18 H 2.908706 1.120933 0.000000 19 H 2.277057 1.123301 1.802326 0.000000 20 C 3.436847 2.896325 3.436270 3.857993 0.000000 21 H 4.319889 3.973082 4.423213 4.950253 1.097573 22 C 3.858124 2.516472 2.952600 3.436819 1.349457 23 H 4.950382 3.446019 3.699715 4.319930 2.160560 21 22 23 21 H 0.000000 22 C 2.160564 0.000000 23 H 2.566483 1.097575 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): 1.2796490 0.8793636 0.6613241 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 470.9821185453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000098 0.000000 0.000145 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104379321512 A.U. after 12 cycles NFock= 11 Conv=0.80D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.43D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.28D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003414225 0.000000401 -0.009954624 2 6 0.006907494 0.000089750 0.004516017 3 6 0.006907587 -0.000088656 0.004517361 4 8 -0.001170435 0.002434710 -0.002563500 5 8 -0.001176861 -0.002434615 -0.002563262 6 6 0.038068536 -0.012047207 0.037985317 7 1 -0.001377840 0.002170359 0.000113779 8 6 0.038072129 0.012051664 0.037978910 9 1 -0.001378303 -0.002171139 0.000113773 10 6 -0.042776327 0.015100917 -0.036904640 11 1 -0.001086151 0.000860099 -0.000874422 12 6 -0.042786183 -0.015106318 -0.036902226 13 1 -0.001086532 -0.000860418 -0.000874653 14 6 -0.002788092 0.000049691 -0.000440115 15 1 -0.001628693 -0.000519462 0.001939077 16 1 0.001594974 0.000058479 -0.000038478 17 6 -0.002778747 -0.000050675 -0.000434790 18 1 -0.001627578 0.000519275 0.001941739 19 1 0.001597998 -0.000058143 -0.000038718 20 6 -0.001260990 0.002253336 0.000446995 21 1 0.003809205 -0.000850857 0.000793452 22 6 -0.001259244 -0.002251787 0.000449526 23 1 0.003809830 0.000850594 0.000793481 ------------------------------------------------------------------- Cartesian Forces: Max 0.042786183 RMS 0.013877300 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 = 0.000004301 at pt 28 Maximum DWI gradient std dev = 0.001619889 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.32903 # 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 8 0 -2.065114 0.000040 0.188030 2 6 0 -1.369618 1.139940 -0.248825 3 6 0 -1.369729 -1.139927 -0.248840 4 8 0 -1.870369 -2.215229 0.042891 5 8 0 -1.870064 2.215304 0.043009 6 6 0 -0.069571 -0.759206 -0.914468 7 1 0 0.115239 -1.268508 -1.879491 8 6 0 -0.069553 0.759104 -0.914562 9 1 0 0.115125 1.268280 -1.879680 10 6 0 1.250592 -1.312866 0.156067 11 1 0 1.206541 -2.422057 0.161852 12 6 0 1.250733 1.312848 0.155706 13 1 0 1.206857 2.422050 0.161243 14 6 0 2.483635 -0.761926 -0.527136 15 1 0 3.417204 -1.146753 -0.041641 16 1 0 2.486574 -1.138897 -1.585205 17 6 0 2.483557 0.761573 -0.527611 18 1 0 3.417303 1.146805 -0.042785 19 1 0 2.486004 1.137872 -1.585927 20 6 0 0.919574 -0.673855 1.441802 21 1 0 0.567289 -1.286415 2.281077 22 6 0 0.919684 0.674210 1.441618 23 1 0 0.567492 1.287049 2.280731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.404965 0.000000 3 C 1.404971 2.279867 0.000000 4 O 2.228545 3.404851 1.221484 0.000000 5 O 2.228558 1.221484 3.404863 4.430534 0.000000 6 C 2.402946 2.395821 1.509443 2.505876 3.606418 7 H 3.261564 3.265653 2.209227 2.921382 4.446839 8 C 2.402946 1.509440 2.395822 3.606427 2.505853 9 H 3.261487 2.209213 3.265561 4.446718 2.921397 10 C 3.566322 3.611882 2.657054 3.250764 4.711609 11 H 4.070745 4.415096 2.906835 3.086147 5.566394 12 C 3.566420 2.657025 3.612005 4.711829 3.250615 13 H 4.070951 2.906920 4.415274 5.566658 3.086125 14 C 4.667244 4.306055 3.881848 4.625405 5.305060 15 H 5.605684 5.309007 4.791419 5.395110 6.266243 16 H 5.015915 4.674315 4.081292 4.774112 5.734286 17 C 4.667171 3.881732 4.305953 5.305045 4.625253 18 H 5.605822 4.791358 5.309169 6.266586 5.394933 19 H 5.015402 4.080890 4.673633 5.733613 4.773847 20 C 3.306727 3.374681 2.883818 3.480887 4.252757 21 H 3.600744 4.004898 3.189667 3.437201 4.817850 22 C 3.306812 2.883645 3.374930 4.253198 3.480484 23 H 3.600889 3.189466 4.005218 4.818408 3.436676 6 7 8 9 10 6 C 0.000000 7 H 1.106712 0.000000 8 C 1.518311 2.253097 0.000000 9 H 2.253098 2.536788 1.106715 0.000000 10 C 1.787572 2.331200 2.679942 3.477911 0.000000 11 H 2.356268 2.586252 3.592614 4.356332 1.110081 12 C 2.679904 3.477754 1.787529 2.331177 2.625714 13 H 3.592605 4.356195 2.356261 2.586200 3.735175 14 C 2.582420 2.773948 2.997065 3.400140 1.513504 15 H 3.615192 3.780937 4.068385 4.484918 2.181946 16 H 2.669818 2.393038 3.253607 3.391900 2.142416 17 C 2.996814 3.399667 2.582268 2.773862 2.508170 18 H 4.068292 4.484512 3.615034 3.780650 3.283925 19 H 3.252803 3.390777 2.669282 2.392564 3.250677 20 C 2.556893 3.468653 2.929879 3.930810 1.473439 21 H 3.300765 4.185092 3.847314 4.903348 2.232324 22 C 2.929923 3.930783 2.556830 3.468610 2.389689 23 H 3.847377 4.903351 3.300674 4.184974 3.426424 11 12 13 14 15 11 H 0.000000 12 C 3.735172 0.000000 13 H 4.844107 1.110083 0.000000 14 C 2.204928 2.508188 3.498818 0.000000 15 H 2.560242 3.283623 4.202755 1.120423 0.000000 16 H 2.517379 3.251019 4.167505 1.123221 1.802421 17 C 3.498804 1.513500 2.204919 1.523499 2.179351 18 H 4.203109 2.181971 2.560068 2.179355 2.293559 19 H 4.167116 2.142381 2.517525 2.174920 2.910578 20 C 2.185597 2.389706 3.362586 2.516100 2.943194 21 H 2.487859 3.426436 4.319196 3.439990 3.679204 22 C 3.362582 1.473439 2.185583 2.895587 3.428348 23 H 4.319202 2.232312 2.487819 3.969134 4.408817 16 17 18 19 20 16 H 0.000000 17 C 2.174925 0.000000 18 H 2.910283 1.120420 0.000000 19 H 2.276769 1.123227 1.802410 0.000000 20 C 3.440134 2.895701 3.428914 3.860465 0.000000 21 H 4.318976 3.969266 4.409476 4.950995 1.097141 22 C 3.860591 2.516187 2.943621 3.440112 1.348065 23 H 4.951116 3.440090 3.679650 4.319026 2.161691 21 22 23 21 H 0.000000 22 C 2.161694 0.000000 23 H 2.573464 1.097142 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): 1.2829307 0.8823189 0.6627070 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 471.3742090469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000113 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113262658946 A.U. after 12 cycles NFock= 11 Conv=0.68D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.71D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.50D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003616465 0.000000507 -0.010737123 2 6 0.007638166 0.000072092 0.005205697 3 6 0.007638399 -0.000070988 0.005206983 4 8 -0.001135899 0.002620812 -0.002901224 5 8 -0.001142574 -0.002620361 -0.002900886 6 6 0.037904624 -0.011331161 0.038437124 7 1 -0.001088085 0.002162205 0.000383030 8 6 0.037906934 0.011334650 0.038430185 9 1 -0.001088475 -0.002162925 0.000383068 10 6 -0.043179941 0.015314790 -0.036627433 11 1 -0.001201913 0.000900833 -0.000977140 12 6 -0.043188579 -0.015319793 -0.036624222 13 1 -0.001202361 -0.000901150 -0.000977373 14 6 -0.003557421 0.000075658 -0.000491149 15 1 -0.001800844 -0.000529001 0.002087474 16 1 0.001672150 0.000018869 -0.000004320 17 6 -0.003547741 -0.000076336 -0.000485833 18 1 -0.001799656 0.000528913 0.002090187 19 1 0.001675255 -0.000018499 -0.000004623 20 6 -0.000981244 0.001814795 -0.000436132 21 1 0.003920916 -0.000866477 0.000688877 22 6 -0.000979654 -0.001813597 -0.000434019 23 1 0.003921475 0.000866163 0.000688850 ------------------------------------------------------------------- Cartesian Forces: Max 0.043188579 RMS 0.013939217 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= -0.0026840788 Current lowest Hessian eigenvalue = 0.0002499398 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005283 at pt 28 Maximum DWI gradient std dev = 0.001435762 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.58782 # 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 8 0 -2.064187 0.000041 0.185256 2 6 0 -1.366966 1.139963 -0.246983 3 6 0 -1.367076 -1.139950 -0.246998 4 8 0 -1.870646 -2.214554 0.042125 5 8 0 -1.870343 2.214629 0.042243 6 6 0 -0.057059 -0.762844 -0.901645 7 1 0 0.111491 -1.260114 -1.877785 8 6 0 -0.057041 0.762743 -0.901741 9 1 0 0.111376 1.259884 -1.877974 10 6 0 1.236233 -1.307770 0.143975 11 1 0 1.201571 -2.418500 0.157805 12 6 0 1.236371 1.307751 0.143615 13 1 0 1.201885 2.418491 0.157195 14 6 0 2.482323 -0.761895 -0.527303 15 1 0 3.409814 -1.148869 -0.033070 16 1 0 2.493324 -1.138917 -1.585187 17 6 0 2.482249 0.761541 -0.527777 18 1 0 3.409918 1.148921 -0.034203 19 1 0 2.492766 1.137894 -1.585910 20 6 0 0.919302 -0.673293 1.441515 21 1 0 0.582961 -1.289966 2.283746 22 6 0 0.919412 0.673648 1.441333 23 1 0 0.583166 1.290598 2.283401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.404411 0.000000 3 C 1.404416 2.279913 0.000000 4 O 2.227639 3.404418 1.221454 0.000000 5 O 2.227651 1.221453 3.404429 4.429183 0.000000 6 C 2.406638 2.401065 1.512256 2.507442 3.611685 7 H 3.252338 3.256643 2.204557 2.919911 4.437118 8 C 2.406639 1.512252 2.401067 3.611696 2.507418 9 H 3.252260 2.204542 3.256548 4.436993 2.919928 10 C 3.550330 3.594564 2.637848 3.238106 4.697708 11 H 4.063897 4.407254 2.897672 3.081151 5.560206 12 C 3.550426 2.637818 3.594685 4.697924 3.237959 13 H 4.064101 2.897755 4.407429 5.560467 3.081129 14 C 4.664658 4.302635 3.878062 4.624155 5.303751 15 H 5.597530 5.301144 4.781686 5.387448 6.260898 16 H 5.020219 4.678239 4.085761 4.780102 5.739023 17 C 4.664587 3.877950 4.302535 5.303737 4.624007 18 H 5.597670 4.781629 5.301310 6.261242 5.387276 19 H 5.019717 4.085372 4.677568 5.738360 4.779850 20 C 3.306474 3.371341 2.880342 3.481033 4.252079 21 H 3.615960 4.013896 3.198408 3.449626 4.829619 22 C 3.306559 2.880170 3.371591 4.252519 3.480633 23 H 3.616107 3.198210 4.014215 4.830177 3.449105 6 7 8 9 10 6 C 0.000000 7 H 1.108393 0.000000 8 C 1.525586 2.252335 0.000000 9 H 2.252335 2.519998 1.108397 0.000000 10 C 1.750106 2.314051 2.655768 3.456361 0.000000 11 H 2.334048 2.583362 3.581486 4.343204 1.111356 12 C 2.655729 3.456204 1.750063 2.314029 2.615521 13 H 3.581476 4.343067 2.334040 2.583310 3.726443 14 C 2.566825 2.773601 2.985480 3.396070 1.517015 15 H 3.594808 3.780778 4.053138 4.481680 2.186561 16 H 2.667042 2.402796 3.253885 3.393177 2.144479 17 C 2.985232 3.395601 2.566679 2.773520 2.507161 18 H 4.053052 4.481279 3.594657 3.780501 3.285116 19 H 3.253096 3.392065 2.666522 2.402333 3.248485 20 C 2.540020 3.466219 2.916555 3.925420 1.478722 21 H 3.291535 4.188260 3.843247 4.903472 2.237343 22 C 2.916599 3.925394 2.539959 3.466178 2.389463 23 H 3.843310 4.903476 3.291447 4.188146 3.428579 11 12 13 14 15 11 H 0.000000 12 C 3.726440 0.000000 13 H 4.836991 1.111358 0.000000 14 C 2.203188 2.507182 3.496128 0.000000 15 H 2.554356 3.284821 4.199667 1.119935 0.000000 16 H 2.518726 3.248826 4.166397 1.123114 1.802531 17 C 3.496115 1.517011 2.203179 1.523436 2.180545 18 H 4.200018 2.186585 2.554184 2.180550 2.297790 19 H 4.166013 2.144443 2.518872 2.174846 2.912314 20 C 2.184797 2.389479 3.359830 2.515379 2.933125 21 H 2.485135 3.428591 4.319484 3.433429 3.657683 22 C 3.359827 1.478723 2.184783 2.894651 3.420166 23 H 4.319490 2.237332 2.485097 3.964793 4.393970 16 17 18 19 20 16 H 0.000000 17 C 2.174852 0.000000 18 H 2.912026 1.119933 0.000000 19 H 2.276811 1.123119 1.802521 0.000000 20 C 3.443150 2.894765 3.420727 3.862835 0.000000 21 H 4.317517 3.964926 4.394627 4.951374 1.096706 22 C 3.862954 2.515468 2.933550 3.443133 1.346941 23 H 4.951486 3.433531 3.658126 4.317575 2.163013 21 22 23 21 H 0.000000 22 C 2.163016 0.000000 23 H 2.580564 1.096707 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): 1.2863425 0.8853844 0.6641349 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 471.7895898004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000127 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122085868272 A.U. after 12 cycles NFock= 11 Conv=0.59D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.84D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.81D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.97D-08 Max=7.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.82D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003794470 0.000000575 -0.011396761 2 6 0.008233184 0.000060551 0.005812318 3 6 0.008233606 -0.000059473 0.005813614 4 8 -0.001073147 0.002763486 -0.003208975 5 8 -0.001080017 -0.002762726 -0.003208552 6 6 0.036595755 -0.010380538 0.037869641 7 1 -0.000819439 0.002121876 0.000600573 8 6 0.036596446 0.010382849 0.037862011 9 1 -0.000819783 -0.002122559 0.000600610 10 6 -0.042368322 0.015000578 -0.035399278 11 1 -0.001292454 0.000907717 -0.001054784 12 6 -0.042375134 -0.015004910 -0.035395149 13 1 -0.001292935 -0.000908011 -0.001055015 14 6 -0.004269469 0.000097469 -0.000513458 15 1 -0.001945814 -0.000523892 0.002203663 16 1 0.001719658 -0.000023860 0.000036460 17 6 -0.004259472 -0.000097819 -0.000508091 18 1 -0.001944571 0.000523879 0.002206411 19 1 0.001722817 0.000024284 0.000036127 20 6 -0.000661240 0.001440045 -0.001225343 21 1 0.003982554 -0.000868010 0.000573808 22 6 -0.000659747 -0.001439162 -0.001223568 23 1 0.003983053 0.000867650 0.000573737 ------------------------------------------------------------------- Cartesian Forces: Max 0.042375134 RMS 0.013628122 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 = 0.000006517 at pt 19 Maximum DWI gradient std dev = 0.001400200 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.84662 # 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 8 0 -2.063186 0.000041 0.182229 2 6 0 -1.364041 1.139985 -0.244881 3 6 0 -1.364151 -1.139972 -0.244895 4 8 0 -1.870915 -2.213824 0.041256 5 8 0 -1.870613 2.213900 0.041375 6 6 0 -0.044768 -0.766237 -0.888758 7 1 0 0.108649 -1.251643 -1.875221 8 6 0 -0.044750 0.766136 -0.888857 9 1 0 0.108532 1.251410 -1.875410 10 6 0 1.221870 -1.302701 0.132056 11 1 0 1.196111 -2.414865 0.153352 12 6 0 1.222007 1.302680 0.131697 13 1 0 1.196423 2.414855 0.152742 14 6 0 2.480730 -0.761856 -0.527478 15 1 0 3.401644 -1.151006 -0.023782 16 1 0 2.500446 -1.139121 -1.584993 17 6 0 2.480659 0.761502 -0.527950 18 1 0 3.401754 1.151058 -0.024904 19 1 0 2.499902 1.138100 -1.585717 20 6 0 0.919141 -0.672834 1.440963 21 1 0 0.599341 -1.293624 2.286037 22 6 0 0.919251 0.673190 1.440781 23 1 0 0.599548 1.294255 2.285691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403816 0.000000 3 C 1.403821 2.279956 0.000000 4 O 2.226666 3.403944 1.221414 0.000000 5 O 2.226678 1.221413 3.403954 4.427724 0.000000 6 C 2.410022 2.405980 1.514929 2.509034 3.616638 7 H 3.242943 3.247569 2.199903 2.918450 4.427279 8 C 2.410023 1.514925 2.405983 3.616650 2.509009 9 H 3.242863 2.199889 3.247472 4.427151 2.918469 10 C 3.534296 3.577112 2.618412 3.225478 4.683819 11 H 4.056553 4.398855 2.887715 3.075651 5.553629 12 C 3.534390 2.618382 3.577231 4.684031 3.225333 13 H 4.056754 2.887798 4.399028 5.553887 3.075630 14 C 4.661689 4.298735 3.873749 4.622605 5.302160 15 H 5.588534 5.292379 4.770934 5.379004 6.254880 16 H 5.024689 4.682359 4.090352 4.786280 5.744039 17 C 4.661621 3.873641 4.298638 5.302147 4.622463 18 H 5.588677 4.770881 5.292548 6.255225 5.378836 19 H 5.024200 4.089976 4.681701 5.743386 4.786039 20 C 3.306273 3.367685 2.876414 3.481126 4.251447 21 H 3.631614 4.022793 3.206950 3.462365 4.841684 22 C 3.306359 2.876243 3.367934 4.251887 3.480728 23 H 3.631762 3.206754 4.023113 4.842240 3.461849 6 7 8 9 10 6 C 0.000000 7 H 1.110074 0.000000 8 C 1.532373 2.251195 0.000000 9 H 2.251195 2.503052 1.110077 0.000000 10 C 1.712959 2.295873 2.631858 3.434082 0.000000 11 H 2.311655 2.578909 3.569973 4.329004 1.112666 12 C 2.631818 3.433927 1.712916 2.295851 2.605382 13 H 3.569961 4.328867 2.311647 2.578858 3.717701 14 C 2.551212 2.771836 2.973786 3.390794 1.520600 15 H 3.574071 3.779123 4.037501 4.477132 2.190596 16 H 2.664939 2.411968 3.254633 3.394147 2.147038 17 C 2.973542 3.390329 2.551072 2.771759 2.506211 18 H 4.037422 4.476738 3.573928 3.778856 3.285949 19 H 3.253859 3.393048 2.664437 2.411516 3.246786 20 C 2.522984 3.462513 2.903064 3.918945 1.483785 21 H 3.282124 4.190300 3.838934 4.902625 2.242155 22 C 2.903108 3.918919 2.522925 3.462474 2.389244 23 H 3.838997 4.902629 3.282039 4.190190 3.430687 11 12 13 14 15 11 H 0.000000 12 C 3.717699 0.000000 13 H 4.829720 1.112668 0.000000 14 C 2.201412 2.506234 3.493370 0.000000 15 H 2.548154 3.285661 4.196371 1.119478 0.000000 16 H 2.520051 3.247127 4.165447 1.122968 1.802687 17 C 3.493357 1.520597 2.201404 1.523358 2.181762 18 H 4.196718 2.190619 2.547984 2.181767 2.302065 19 H 4.165069 2.147002 2.520198 2.174873 2.914239 20 C 2.183879 2.389260 3.357116 2.514209 2.921806 21 H 2.482270 3.430698 4.319754 3.426116 3.634351 22 C 3.357113 1.483786 2.183866 2.893375 3.410999 23 H 4.319760 2.242145 2.482232 3.959843 4.377752 16 17 18 19 20 16 H 0.000000 17 C 2.174880 0.000000 18 H 2.913959 1.119475 0.000000 19 H 2.277222 1.122973 1.802677 0.000000 20 C 3.445920 2.893489 3.411556 3.865111 0.000000 21 H 4.315432 3.959978 4.378406 4.951353 1.096267 22 C 3.865225 2.514299 2.922227 3.445910 1.346023 23 H 4.951458 3.426219 3.634791 4.315499 2.164519 21 22 23 21 H 0.000000 22 C 2.164522 0.000000 23 H 2.587879 1.096268 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): 1.2898747 0.8885654 0.6656108 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 472.2284797437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000141 0.000000 0.000199 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.130592893664 A.U. after 12 cycles NFock= 11 Conv=0.51D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=5.38D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.64D-07 Max=5.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.78D-08 Max=7.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.75D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003921402 0.000000611 -0.011899310 2 6 0.008639574 0.000059806 0.006310287 3 6 0.008640232 -0.000058786 0.006311661 4 8 -0.000986740 0.002848516 -0.003472954 5 8 -0.000993750 -0.002847509 -0.003472456 6 6 0.033886959 -0.009110779 0.036031205 7 1 -0.000582180 0.002043442 0.000753053 8 6 0.033885807 0.009111714 0.036022875 9 1 -0.000582500 -0.002044113 0.000753049 10 6 -0.040065941 0.014035850 -0.033005124 11 1 -0.001350168 0.000871607 -0.001101158 12 6 -0.040070388 -0.014039244 -0.033000105 13 1 -0.001350648 -0.000871856 -0.001101381 14 6 -0.004886540 0.000112019 -0.000495603 15 1 -0.002051899 -0.000499980 0.002278580 16 1 0.001731868 -0.000068737 0.000084008 17 6 -0.004876261 -0.000112022 -0.000490124 18 1 -0.002050612 0.000500011 0.002281342 19 1 0.001735044 0.000069238 0.000083679 20 6 -0.000283815 0.001112361 -0.001889684 21 1 0.003986238 -0.000851211 0.000453221 22 6 -0.000282369 -0.001111749 -0.001888186 23 1 0.003986687 0.000850809 0.000453126 ------------------------------------------------------------------- Cartesian Forces: Max 0.040070388 RMS 0.012856388 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 = 0.000007858 at pt 19 Maximum DWI gradient std dev = 0.001533657 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 3.10541 # 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 8 0 -2.062083 0.000041 0.178852 2 6 0 -1.360780 1.140011 -0.242453 3 6 0 -1.360890 -1.139997 -0.242467 4 8 0 -1.871177 -2.213025 0.040254 5 8 0 -1.870877 2.213100 0.040373 6 6 0 -0.032810 -0.769356 -0.875816 7 1 0 0.106548 -1.242951 -1.871930 8 6 0 -0.032792 0.769255 -0.875918 9 1 0 0.106430 1.242715 -1.872119 10 6 0 1.207548 -1.297729 0.120337 11 1 0 1.190059 -2.411218 0.148430 12 6 0 1.207683 1.297707 0.119980 13 1 0 1.190369 2.411207 0.147819 14 6 0 2.478805 -0.761810 -0.527649 15 1 0 3.392496 -1.153157 -0.013538 16 1 0 2.508089 -1.139549 -1.584568 17 6 0 2.478738 0.761457 -0.528118 18 1 0 3.392612 1.153209 -0.014647 19 1 0 2.507558 1.138530 -1.585294 20 6 0 0.919123 -0.672456 1.440146 21 1 0 0.616863 -1.297456 2.287993 22 6 0 0.919234 0.672812 1.439964 23 1 0 0.617073 1.298086 2.287646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403160 0.000000 3 C 1.403164 2.280009 0.000000 4 O 2.225604 3.403422 1.221356 0.000000 5 O 2.225616 1.221356 3.403432 4.426125 0.000000 6 C 2.412933 2.410464 1.517334 2.510569 3.621179 7 H 3.233218 3.238326 2.195250 2.917000 4.417171 8 C 2.412934 1.517329 2.410467 3.621191 2.510544 9 H 3.233136 2.195236 3.238226 4.417039 2.917022 10 C 3.518255 3.559565 2.598726 3.212900 4.670012 11 H 4.048645 4.389852 2.876828 3.069552 5.546650 12 C 3.518348 2.598697 3.559682 4.670222 3.212758 13 H 4.048843 2.876910 4.390022 5.546905 3.069531 14 C 4.658243 4.294260 3.868799 4.620701 5.300234 15 H 5.578469 5.282486 4.758914 5.369587 6.248015 16 H 5.029392 4.686770 4.095147 4.792741 5.749437 17 C 4.658178 3.868696 4.294167 5.300222 4.620563 18 H 5.578615 4.758866 5.282658 6.248361 5.369424 19 H 5.028915 4.094785 4.686124 5.748795 4.792514 20 C 3.306162 3.363649 2.871975 3.481210 4.250871 21 H 3.648114 4.031808 3.215514 3.475765 4.854344 22 C 3.306249 2.871806 3.363899 4.251310 3.480814 23 H 3.648262 3.215322 4.032128 4.854900 3.475253 6 7 8 9 10 6 C 0.000000 7 H 1.111736 0.000000 8 C 1.538611 2.249540 0.000000 9 H 2.249541 2.485666 1.111739 0.000000 10 C 1.676301 2.276912 2.608331 3.411187 0.000000 11 H 2.289148 2.573072 3.558099 4.313710 1.113981 12 C 2.608291 3.411033 1.676262 2.276893 2.595436 13 H 3.558086 4.313574 2.289141 2.573022 3.709078 14 C 2.535643 2.768789 2.962022 3.384359 1.524201 15 H 3.552963 3.776128 4.021439 4.471326 2.193815 16 H 2.663745 2.420881 3.256040 3.394971 2.150146 17 C 2.961782 3.383898 2.535510 2.768717 2.505327 18 H 4.021366 4.470939 3.552830 3.775872 3.286308 19 H 3.255281 3.393886 2.663261 2.420442 3.245699 20 C 2.505842 3.457686 2.889434 3.911451 1.488641 21 H 3.272713 4.191462 3.834538 4.900974 2.246696 22 C 2.889476 3.911426 2.505787 3.457649 2.389053 23 H 3.834600 4.900977 3.272633 4.191356 3.432804 11 12 13 14 15 11 H 0.000000 12 C 3.709076 0.000000 13 H 4.822425 1.113983 0.000000 14 C 2.199658 2.505352 3.490611 0.000000 15 H 2.541590 3.286027 4.192862 1.119060 0.000000 16 H 2.521434 3.246037 4.164783 1.122775 1.802914 17 C 3.490598 1.524198 2.199651 1.523267 2.183001 18 H 4.193206 2.193837 2.541423 2.183006 2.306366 19 H 4.164411 2.150110 2.521582 2.175025 2.916396 20 C 2.182940 2.389068 3.354499 2.512530 2.908925 21 H 2.479263 3.432815 4.320120 3.417833 3.608601 22 C 3.354497 1.488642 2.182928 2.891696 3.400567 23 H 4.320126 2.246686 2.479228 3.954125 4.359703 16 17 18 19 20 16 H 0.000000 17 C 2.175033 0.000000 18 H 2.916123 1.119057 0.000000 19 H 2.278079 1.122780 1.802906 0.000000 20 C 3.448461 2.891811 3.401121 3.867310 0.000000 21 H 4.312586 3.954262 4.360355 4.950870 1.095824 22 C 3.867416 2.512620 2.909343 3.448457 1.345268 23 H 4.950965 3.417938 3.609039 4.312663 2.166224 21 22 23 21 H 0.000000 22 C 2.166227 0.000000 23 H 2.595542 1.095825 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): 1.2935248 0.8918766 0.6671420 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 472.6924559897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000157 0.000000 0.000219 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.138473963898 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9971 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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=5.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.63D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.57D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.71D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003951442 0.000000611 -0.012188368 2 6 0.008782754 0.000075012 0.006660791 3 6 0.008783691 -0.000074086 0.006662300 4 8 -0.000882187 0.002852602 -0.003672741 5 8 -0.000889257 -0.002851420 -0.003672184 6 6 0.029542854 -0.007448482 0.032665064 7 1 -0.000386054 0.001915891 0.000826325 8 6 0.029539910 0.007447944 0.032656289 9 1 -0.000386373 -0.001916576 0.000826251 10 6 -0.036003656 0.012301917 -0.029240728 11 1 -0.001364425 0.000782320 -0.001107441 12 6 -0.036005441 -0.012304191 -0.029235113 13 1 -0.001364870 -0.000782507 -0.001107656 14 6 -0.005359134 0.000113699 -0.000419662 15 1 -0.002101692 -0.000450647 0.002297550 16 1 0.001699664 -0.000114607 0.000138529 17 6 -0.005348642 -0.000113336 -0.000414009 18 1 -0.002100376 0.000450685 0.002300297 19 1 0.001702807 0.000115206 0.000138250 20 6 0.000176493 0.000817342 -0.002389599 21 1 0.003917064 -0.000808340 0.000332144 22 6 0.000177965 -0.000816942 -0.002388330 23 1 0.003917466 0.000807905 0.000332041 ------------------------------------------------------------------- Cartesian Forces: Max 0.036005441 RMS 0.011541801 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 = 0.000009129 at pt 19 Maximum DWI gradient std dev = 0.001893668 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 3.36419 # 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 8 0 -2.060843 0.000041 0.174952 2 6 0 -1.357073 1.140052 -0.239576 3 6 0 -1.357182 -1.140038 -0.239589 4 8 0 -1.871442 -2.212130 0.039061 5 8 0 -1.871144 2.212206 0.039180 6 6 0 -0.021384 -0.772122 -0.862845 7 1 0 0.105017 -1.233841 -1.868028 8 6 0 -0.021368 0.772021 -0.862951 9 1 0 0.104897 1.233601 -1.868218 10 6 0 1.193339 -1.292970 0.108882 11 1 0 1.183225 -2.407665 0.142914 12 6 0 1.193474 1.292947 0.108528 13 1 0 1.183532 2.407653 0.142301 14 6 0 2.476447 -0.761761 -0.527793 15 1 0 3.382038 -1.155284 -0.001925 16 1 0 2.516502 -1.140275 -1.583810 17 6 0 2.476385 0.761407 -0.528261 18 1 0 3.382161 1.155336 -0.003020 19 1 0 2.515987 1.139260 -1.584537 20 6 0 0.919327 -0.672145 1.439040 21 1 0 0.636256 -1.301552 2.289672 22 6 0 0.919438 0.672501 1.438859 23 1 0 0.636467 1.302179 2.289325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.402409 0.000000 3 C 1.402413 2.280090 0.000000 4 O 2.224419 3.402843 1.221266 0.000000 5 O 2.224431 1.221265 3.402853 4.424336 0.000000 6 C 2.415088 2.414320 1.519265 2.511926 3.625118 7 H 3.222915 3.228766 2.190580 2.915550 4.406574 8 C 2.415089 1.519260 2.414322 3.625129 2.511901 9 H 3.222831 2.190566 3.228664 4.406437 2.915574 10 C 3.502277 3.541979 2.578755 3.200408 4.656412 11 H 4.040055 4.380149 2.864761 3.062679 5.539236 12 C 3.502370 2.578728 3.542097 4.656619 3.200270 13 H 4.040252 2.864842 4.380318 5.539488 3.062660 14 C 4.654158 4.289036 3.863012 4.618336 5.297875 15 H 5.566957 5.271073 4.745200 5.358886 6.240000 16 H 5.034446 4.691634 4.100287 4.799649 5.755403 17 C 4.654097 3.862914 4.288946 5.297865 4.618204 18 H 5.567106 4.745158 5.271250 6.240348 5.358728 19 H 5.033983 4.099940 4.691004 5.754773 4.799436 20 C 3.306231 3.359138 2.866917 3.481362 4.250391 21 H 3.666133 4.041273 3.224445 3.490408 4.868086 22 C 3.306318 2.866749 3.359388 4.250829 3.480969 23 H 3.666281 3.224256 4.041592 4.868641 3.489902 6 7 8 9 10 6 C 0.000000 7 H 1.113353 0.000000 8 C 1.544144 2.247140 0.000000 9 H 2.247142 2.467442 1.113355 0.000000 10 C 1.640453 2.257458 2.585374 3.387800 0.000000 11 H 2.266634 2.565986 3.545872 4.297238 1.115260 12 C 2.585335 3.387650 1.640419 2.257442 2.585917 13 H 3.545859 4.297103 2.266629 2.565938 3.700787 14 C 2.520223 2.764555 2.950236 3.376752 1.527712 15 H 3.531469 3.771920 4.004877 4.464244 2.195823 16 H 2.663867 2.429978 3.258419 3.395882 2.153899 17 C 2.950001 3.376296 2.520098 2.764490 2.504521 18 H 4.004811 4.463865 3.531348 3.771676 3.285980 19 H 3.257679 3.394812 2.663403 2.429553 3.245429 20 C 2.488696 3.451855 2.875706 3.902963 1.493260 21 H 3.263610 4.192049 3.830301 4.898713 2.250836 22 C 2.875748 3.902938 2.488644 3.451821 2.388920 23 H 3.830362 4.898716 3.263534 4.191948 3.435001 11 12 13 14 15 11 H 0.000000 12 C 3.700786 0.000000 13 H 4.815318 1.115262 0.000000 14 C 2.198015 2.504546 3.487956 0.000000 15 H 2.534604 3.285704 4.189123 1.118702 0.000000 16 H 2.522990 3.245764 4.164620 1.122519 1.803258 17 C 3.487945 1.527709 2.198009 1.523168 2.184249 18 H 4.189462 2.195844 2.534439 2.184254 2.310620 19 H 4.164255 2.153864 2.523138 2.175351 2.918842 20 C 2.182112 2.388934 3.352088 2.510196 2.893916 21 H 2.476133 3.435012 4.320754 3.408195 3.579404 22 C 3.352086 1.493261 2.182100 2.889482 3.388370 23 H 4.320760 2.250826 2.476099 3.947345 4.339022 16 17 18 19 20 16 H 0.000000 17 C 2.175360 0.000000 18 H 2.918577 1.118699 0.000000 19 H 2.279535 1.122524 1.803250 0.000000 20 C 3.450758 2.889597 3.388920 3.869435 0.000000 21 H 4.308735 3.947483 4.339670 4.949793 1.095380 22 C 3.869534 2.510288 2.894330 3.450761 1.344647 23 H 4.949877 3.408302 3.579839 4.308822 2.168168 21 22 23 21 H 0.000000 22 C 2.168170 0.000000 23 H 2.603731 1.095381 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): 1.2972957 0.8953467 0.6687405 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 473.1846009985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000179 0.000000 0.000247 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145376158051 A.U. after 12 cycles NFock= 11 Conv=0.42D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.30D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=5.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=5.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.48D-08 Max=7.54D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.65D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003806335 0.000000570 -0.012167591 2 6 0.008549730 0.000111646 0.006798033 3 6 0.008550948 -0.000110846 0.006799703 4 8 -0.000767589 0.002735983 -0.003774775 5 8 -0.000774610 -0.002734722 -0.003774198 6 6 0.023431629 -0.005369666 0.027557752 7 1 -0.000242513 0.001721949 0.000805688 8 6 0.023427430 0.005367748 0.027549189 9 1 -0.000242840 -0.001722668 0.000805533 10 6 -0.029990328 0.009717027 -0.023973236 11 1 -0.001319423 0.000630548 -0.001060343 12 6 -0.029989600 -0.009718181 -0.023967737 13 1 -0.001319799 -0.000630663 -0.001060554 14 6 -0.005613911 0.000093099 -0.000257600 15 1 -0.002068413 -0.000366074 0.002236056 16 1 0.001608300 -0.000159257 0.000199993 17 6 -0.005603338 -0.000092351 -0.000251710 18 1 -0.002067102 0.000366069 0.002238754 19 1 0.001611343 0.000159980 0.000199819 20 6 0.000756649 0.000542354 -0.002667962 21 1 0.003749263 -0.000726195 0.000216092 22 6 0.000758213 -0.000542091 -0.002666912 23 1 0.003749624 0.000725740 0.000216002 ------------------------------------------------------------------- Cartesian Forces: Max 0.029990328 RMS 0.009633076 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 = 0.000010063 at pt 19 Maximum DWI gradient std dev = 0.002634603 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 3.62293 # 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 8 0 -2.059421 0.000041 0.170209 2 6 0 -1.352733 1.140128 -0.236014 3 6 0 -1.352842 -1.140114 -0.236026 4 8 0 -1.871726 -2.211104 0.037569 5 8 0 -1.871432 2.211180 0.037688 6 6 0 -0.010880 -0.774369 -0.849936 7 1 0 0.103814 -1.224043 -1.863653 8 6 0 -0.010866 0.774267 -0.850046 9 1 0 0.103692 1.223799 -1.863843 10 6 0 1.179400 -1.288654 0.097846 11 1 0 1.175280 -2.404422 0.136591 12 6 0 1.179535 1.288631 0.097495 13 1 0 1.175585 2.404410 0.135976 14 6 0 2.473462 -0.761717 -0.527852 15 1 0 3.369715 -1.157260 0.011779 16 1 0 2.526116 -1.141459 -1.582507 17 6 0 2.473406 0.761364 -0.528316 18 1 0 3.369846 1.157313 0.010700 19 1 0 2.525620 1.140449 -1.583235 20 6 0 0.919938 -0.671898 1.437588 21 1 0 0.658811 -1.306013 2.291179 22 6 0 0.920050 0.672255 1.437408 23 1 0 0.659024 1.306637 2.290832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.401508 0.000000 3 C 1.401512 2.280242 0.000000 4 O 2.223058 3.402199 1.221112 0.000000 5 O 2.223069 1.221112 3.402209 4.422284 0.000000 6 C 2.415974 2.417182 1.520367 2.512891 3.628090 7 H 3.211630 3.218702 2.185877 2.914051 4.395162 8 C 2.415973 1.520360 2.417183 3.628098 2.512866 9 H 3.211544 2.185864 3.218596 4.395020 2.914079 10 C 3.486536 3.524506 2.558472 3.188090 4.643278 11 H 4.030616 4.369613 2.851090 3.054738 5.531367 12 C 3.486631 2.558450 3.524624 4.643483 3.187958 13 H 4.030810 2.851171 4.369780 5.531614 3.054719 14 C 4.649151 4.282751 3.856028 4.615310 5.294909 15 H 5.553374 5.257462 4.729084 5.346396 6.230303 16 H 5.040059 4.697249 4.106011 4.807266 5.762261 17 C 4.649094 3.855936 4.282665 5.294900 4.615186 18 H 5.553527 4.729050 5.257644 6.230652 5.346247 19 H 5.039613 4.105682 4.696637 5.761646 4.807069 20 C 3.306711 3.354015 2.861073 3.481752 4.250130 21 H 3.686879 4.051743 3.234353 3.507359 4.883748 22 C 3.306798 2.860907 3.354266 4.250567 3.481362 23 H 3.687029 3.234168 4.052062 4.884301 3.506859 6 7 8 9 10 6 C 0.000000 7 H 1.114892 0.000000 8 C 1.548636 2.243612 0.000000 9 H 2.243616 2.447842 1.114894 0.000000 10 C 1.606096 2.237976 2.563372 3.364193 0.000000 11 H 2.244389 2.557793 3.533335 4.279489 1.116448 12 C 2.563335 3.364047 1.606070 2.237966 2.577286 13 H 3.533321 4.279355 2.244387 2.557748 3.693263 14 C 2.505166 2.759228 2.938528 3.367931 1.530934 15 H 3.509641 3.766671 3.987715 4.455817 2.195940 16 H 2.666039 2.439961 3.262328 3.397313 2.158449 17 C 2.938298 3.367481 2.505052 2.759171 2.503819 18 H 3.987655 4.455448 3.509533 3.766443 3.284571 19 H 3.261608 3.396262 2.665599 2.439554 3.246365 20 C 2.471778 3.445158 2.862003 3.893504 1.497537 21 H 3.255416 4.192538 3.826660 4.896153 2.254334 22 C 2.862043 3.893480 2.471731 3.445127 2.388901 23 H 3.826719 4.896156 3.255347 4.192443 3.437370 11 12 13 14 15 11 H 0.000000 12 C 3.693263 0.000000 13 H 4.808832 1.116449 0.000000 14 C 2.196643 2.503844 3.485615 0.000000 15 H 2.527160 3.284299 4.185107 1.118447 0.000000 16 H 2.524902 3.246695 4.165370 1.122173 1.803790 17 C 3.485604 1.530931 2.196639 1.523082 2.185450 18 H 4.185442 2.195959 2.526999 2.185456 2.314573 19 H 4.165012 2.158415 2.525050 2.175957 2.921649 20 C 2.181612 2.388915 3.350108 2.506883 2.875746 21 H 2.472953 3.437380 4.321943 3.396492 3.544967 22 C 3.350106 1.497537 2.181601 2.886453 3.373485 23 H 4.321948 2.254325 2.472922 3.938941 4.314246 16 17 18 19 20 16 H 0.000000 17 C 2.175967 0.000000 18 H 2.921394 1.118445 0.000000 19 H 2.281908 1.122179 1.803783 0.000000 20 C 3.452719 2.886570 3.374029 3.871458 0.000000 21 H 4.303412 3.939081 4.314889 4.947852 1.094946 22 C 3.871549 2.506975 2.876156 3.452730 1.344153 23 H 4.947925 3.396601 3.545398 4.303509 2.170416 21 22 23 21 H 0.000000 22 C 2.170418 0.000000 23 H 2.612650 1.094947 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): 1.3011841 0.8990183 0.6704207 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 473.7087206914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000213 0.000000 0.000288 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.150936519227 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9968 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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.30D-08 Max=7.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.59D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003345464 0.000000489 -0.011661075 2 6 0.007755676 0.000174071 0.006598949 3 6 0.007757106 -0.000173416 0.006600773 4 8 -0.000657771 0.002427447 -0.003717849 5 8 -0.000664577 -0.002426254 -0.003717310 6 6 0.015707209 -0.002978823 0.020646465 7 1 -0.000166193 0.001435722 0.000679190 8 6 0.015702930 0.002975938 0.020639233 9 1 -0.000166520 -0.001436478 0.000678975 10 6 -0.022068158 0.006313733 -0.017268285 11 1 -0.001190898 0.000413440 -0.000939335 12 6 -0.022065704 -0.006314053 -0.017264077 13 1 -0.001191178 -0.000413495 -0.000939559 14 6 -0.005528028 0.000035992 0.000032915 15 1 -0.001909388 -0.000233132 0.002051328 16 1 0.001433262 -0.000197163 0.000267295 17 6 -0.005517655 -0.000034845 0.000039105 18 1 -0.001908155 0.000233017 0.002053932 19 1 0.001436120 0.000198030 0.000267304 20 6 0.001509207 0.000276375 -0.002634917 21 1 0.003438004 -0.000582258 0.000110577 22 6 0.001510917 -0.000276149 -0.002634149 23 1 0.003438330 0.000581812 0.000110515 ------------------------------------------------------------------- Cartesian Forces: Max 0.022068158 RMS 0.007165006 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 = 0.000010167 at pt 19 Maximum DWI gradient std dev = 0.004174289 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25861 NET REACTION COORDINATE UP TO THIS POINT = 3.88154 # 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 8 0 -2.057829 0.000041 0.163985 2 6 0 -1.347484 1.140289 -0.231318 3 6 0 -1.347592 -1.140274 -0.231329 4 8 0 -1.872081 -2.209917 0.035557 5 8 0 -1.871790 2.209994 0.035677 6 6 0 -0.002173 -0.775764 -0.837439 7 1 0 0.102414 -1.213293 -1.859079 8 6 0 -0.002163 0.775660 -0.837554 9 1 0 0.102289 1.213042 -1.859271 10 6 0 1.166142 -1.285319 0.087641 11 1 0 1.165689 -2.401999 0.129171 12 6 0 1.166280 1.285296 0.087292 13 1 0 1.165993 2.401986 0.128555 14 6 0 2.469480 -0.761712 -0.527643 15 1 0 3.354677 -1.158652 0.028831 16 1 0 2.537646 -1.143442 -1.580180 17 6 0 2.469431 0.761360 -0.528102 18 1 0 3.354819 1.158703 0.027775 19 1 0 2.537174 1.142441 -1.580907 20 6 0 0.921481 -0.671731 1.435694 21 1 0 0.686992 -1.310857 2.292784 22 6 0 0.921595 0.672088 1.435514 23 1 0 0.687208 1.311479 2.292436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.400364 0.000000 3 C 1.400368 2.280564 0.000000 4 O 2.221466 3.401515 1.220841 0.000000 5 O 2.221478 1.220840 3.401525 4.419911 0.000000 6 C 2.414631 2.418368 1.519996 2.513060 3.629401 7 H 3.198690 3.207983 2.181150 2.912307 4.382519 8 C 2.414628 1.519989 2.418366 3.629406 2.513036 9 H 3.198601 2.181138 3.207873 4.382369 2.912340 10 C 3.471594 3.507652 2.538038 3.176223 4.631300 11 H 4.020208 4.358187 2.835223 3.045275 5.523178 12 C 3.471691 2.538021 3.507772 4.631504 3.176098 13 H 4.020400 2.835305 4.358352 5.523422 3.045260 14 C 4.642752 4.274884 3.847226 4.611252 5.291029 15 H 5.536791 5.240527 4.709496 5.331435 6.218020 16 H 5.046588 4.704157 4.112721 4.815980 5.770585 17 C 4.642701 3.847143 4.274804 5.291023 4.611137 18 H 5.536949 4.709471 5.240715 6.218371 5.331295 19 H 5.046164 4.112415 4.703568 5.769990 4.815804 20 C 3.308294 3.348216 2.854328 3.482870 4.250500 21 H 3.712718 4.064271 3.246502 3.528772 4.902886 22 C 3.308383 2.854165 3.348466 4.250935 3.482484 23 H 3.712869 3.246323 4.064590 4.903436 3.528280 6 7 8 9 10 6 C 0.000000 7 H 1.116296 0.000000 8 C 1.551424 2.238388 0.000000 9 H 2.238393 2.426335 1.116297 0.000000 10 C 1.574922 2.219555 2.543335 3.341266 0.000000 11 H 2.223258 2.548865 3.520788 4.260662 1.117452 12 C 2.543301 3.341125 1.574906 2.219551 2.570615 13 H 3.520775 4.260532 2.223261 2.548825 3.687532 14 C 2.491032 2.753116 2.927213 3.358047 1.533437 15 H 3.487903 3.760905 3.969957 4.446110 2.192986 16 H 2.671616 2.452146 3.268803 3.400276 2.163973 17 C 2.926990 3.357607 2.490931 2.753069 2.503317 18 H 3.969906 4.445753 3.487813 3.760698 3.281331 19 H 3.268109 3.399252 2.671204 2.451762 3.249276 20 C 2.455829 3.437977 2.848809 3.883329 1.501198 21 H 3.249549 4.193950 3.824592 4.894028 2.256744 22 C 2.848849 3.883305 2.455787 3.437950 2.389143 23 H 3.824650 4.894030 3.249487 4.193863 3.440037 11 12 13 14 15 11 H 0.000000 12 C 3.687533 0.000000 13 H 4.803985 1.117453 0.000000 14 C 2.195864 2.503341 3.484058 0.000000 15 H 2.519454 3.281064 4.180721 1.118391 0.000000 16 H 2.527471 3.249596 4.167885 1.121694 1.804629 17 C 3.484048 1.533434 2.195861 1.523072 2.186386 18 H 4.181049 2.193004 2.519299 2.186392 2.317356 19 H 4.167540 2.163942 2.527618 2.177095 2.924824 20 C 2.181849 2.389156 3.349050 2.501817 2.852507 21 H 2.470012 3.440047 4.324181 3.381366 3.502170 22 C 3.349048 1.501198 2.181839 2.881964 3.354139 23 H 4.324184 2.256735 2.469984 3.927780 4.282621 16 17 18 19 20 16 H 0.000000 17 C 2.177106 0.000000 18 H 2.924579 1.118388 0.000000 19 H 2.285883 1.121699 1.804624 0.000000 20 C 3.453982 2.882081 3.354677 3.873185 0.000000 21 H 4.295672 3.927922 4.283258 4.944424 1.094564 22 C 3.873264 2.501910 2.852911 3.454001 1.343819 23 H 4.944482 3.381476 3.502595 4.295780 2.173019 21 22 23 21 H 0.000000 22 C 2.173021 0.000000 23 H 2.622336 1.094565 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): 1.3051138 0.9029141 0.6721718 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 474.2620424741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000273 0.000000 0.000358 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.154868223426 A.U. after 12 cycles NFock= 11 Conv=0.47D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.36D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.01D-08 Max=8.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.51D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002308211 0.000000381 -0.010328852 2 6 0.006086983 0.000258552 0.005812829 3 6 0.006088381 -0.000258022 0.005814682 4 8 -0.000583812 0.001801239 -0.003380552 5 8 -0.000590102 -0.001800377 -0.003380187 6 6 0.007285319 -0.000696030 0.012342476 7 1 -0.000170816 0.001022862 0.000451047 8 6 0.007282625 0.000692956 0.012337902 9 1 -0.000171093 -0.001023601 0.000450837 10 6 -0.012931775 0.002460490 -0.009725013 11 1 -0.000943893 0.000152423 -0.000715029 12 6 -0.012928993 -0.002460576 -0.009723448 13 1 -0.000944067 -0.000152454 -0.000715296 14 6 -0.004873406 -0.000071559 0.000499478 15 1 -0.001558737 -0.000043003 0.001668931 16 1 0.001134549 -0.000212510 0.000334451 17 6 -0.004863804 0.000073067 0.000505998 18 1 -0.001557747 0.000042683 0.001671378 19 1 0.001137109 0.000213526 0.000334765 20 6 0.002490910 0.000015790 -0.002144733 21 1 0.002905551 -0.000340796 0.000016400 22 6 0.002492755 -0.000015455 -0.002144429 23 1 0.002905852 0.000340416 0.000016366 ------------------------------------------------------------------- Cartesian Forces: Max 0.012931775 RMS 0.004401177 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 = 0.000008442 at pt 33 Maximum DWI gradient std dev = 0.007679872 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25806 NET REACTION COORDINATE UP TO THIS POINT = 4.13961 # 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 8 0 -2.056593 0.000042 0.155154 2 6 0 -1.341372 1.140650 -0.224886 3 6 0 -1.341478 -1.140635 -0.224895 4 8 0 -1.872687 -2.208738 0.032634 5 8 0 -1.872402 2.208816 0.032754 6 6 0 0.002768 -0.775829 -0.826737 7 1 0 0.099329 -1.202208 -1.855091 8 6 0 0.002777 0.775720 -0.826856 9 1 0 0.099201 1.201947 -1.855287 10 6 0 1.154770 -1.284269 0.079447 11 1 0 1.154068 -2.401617 0.120806 12 6 0 1.154911 1.284246 0.079098 13 1 0 1.154370 2.401604 0.120185 14 6 0 2.463991 -0.761846 -0.526540 15 1 0 3.336600 -1.158051 0.050573 16 1 0 2.551676 -1.146825 -1.575738 17 6 0 2.463954 0.761496 -0.526990 18 1 0 3.336756 1.158096 0.049554 19 1 0 2.551240 1.145841 -1.576459 20 6 0 0.925661 -0.671698 1.433381 21 1 0 0.724879 -1.315353 2.295349 22 6 0 0.925777 0.672055 1.433201 23 1 0 0.725101 1.315971 2.295000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398914 0.000000 3 C 1.398917 2.281285 0.000000 4 O 2.219807 3.401032 1.220389 0.000000 5 O 2.219818 1.220389 3.401041 4.417554 0.000000 6 C 2.409782 2.416987 1.517332 2.511788 3.628097 7 H 3.183472 3.197214 2.176525 2.909546 4.368840 8 C 2.409777 1.517325 2.416980 3.628096 2.511769 9 H 3.183378 2.176515 3.197097 4.368680 2.909588 10 C 3.459485 3.493362 2.518831 3.165806 4.622509 11 H 4.009675 4.346767 2.817328 3.034176 5.515738 12 C 3.459584 2.518820 3.493482 4.622710 3.165691 13 H 4.009864 2.817411 4.346929 5.515976 3.034166 14 C 4.634745 4.265124 3.836153 4.605752 5.286014 15 H 5.517123 5.219514 4.686214 5.314220 6.202403 16 H 5.054447 4.713085 4.120858 4.825921 5.781007 17 C 4.634704 3.836082 4.265053 5.286012 4.605652 18 H 5.517287 4.686203 5.219708 6.202753 5.314096 19 H 5.054055 4.120584 4.712532 5.780443 4.825774 20 C 3.313448 3.342737 2.847753 3.486450 4.253030 21 H 3.747972 4.080801 3.263739 3.558844 4.927979 22 C 3.313538 2.847595 3.342988 4.253464 3.486071 23 H 3.748124 3.263567 4.081118 4.928526 3.558363 6 7 8 9 10 6 C 0.000000 7 H 1.117424 0.000000 8 C 1.551549 2.231321 0.000000 9 H 2.231325 2.404156 1.117425 0.000000 10 C 1.551383 2.205250 2.528246 3.322453 0.000000 11 H 2.206019 2.540714 3.509844 4.243037 1.118113 12 C 2.528216 3.322318 1.551375 2.205254 2.568515 13 H 3.509833 4.242911 2.206026 2.540679 3.686098 14 C 2.479503 2.747834 2.917512 3.348774 1.534342 15 H 3.468458 3.756784 3.952686 4.436513 2.185669 16 H 2.682457 2.468828 3.279313 3.407274 2.170224 17 C 2.917302 3.348348 2.479418 2.747804 2.503374 18 H 3.952648 4.436174 3.468389 3.756608 3.275225 19 H 3.278660 3.406294 2.682082 2.468479 3.255394 20 C 2.443503 3.431955 2.838204 3.874135 1.503620 21 H 3.249608 4.198842 3.826510 4.894493 2.257431 22 C 2.838244 3.874112 2.443467 3.431933 2.390040 23 H 3.826569 4.894494 3.249554 4.198766 3.443042 11 12 13 14 15 11 H 0.000000 12 C 3.686099 0.000000 13 H 4.803221 1.118113 0.000000 14 C 2.196316 2.503394 3.484362 0.000000 15 H 2.512933 3.274965 4.175897 1.118697 0.000000 16 H 2.531022 3.255694 4.173723 1.121032 1.805856 17 C 3.484354 1.534341 2.196315 1.523343 2.186264 18 H 4.176213 2.185688 2.512789 2.186271 2.316147 19 H 4.173398 2.170198 2.531163 2.179269 2.927787 20 C 2.183494 2.390053 3.349922 2.493167 2.821582 21 H 2.468362 3.443053 4.327999 3.360646 3.447441 22 C 3.349919 1.503621 2.183485 2.874502 3.327614 23 H 4.328001 2.257424 2.468338 3.911797 4.240067 16 17 18 19 20 16 H 0.000000 17 C 2.179279 0.000000 18 H 2.927556 1.118694 0.000000 19 H 2.292666 1.121037 1.805852 0.000000 20 C 3.453182 2.874621 3.328138 3.873641 0.000000 21 H 4.283795 3.911941 4.240689 4.938013 1.094347 22 C 3.873704 2.493258 2.821974 3.453210 1.343753 23 H 4.938051 3.360756 3.447854 4.283915 2.175646 21 22 23 21 H 0.000000 22 C 2.175649 0.000000 23 H 2.631324 1.094347 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): 1.3085857 0.9067241 0.6737647 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 474.7869372507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000382 0.000000 0.000483 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157162143656 A.U. after 12 cycles NFock= 11 Conv=0.60D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.50D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.41D-08 Max=9.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.61D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000366644 0.000000279 -0.007653662 2 6 0.003202179 0.000318979 0.003990292 3 6 0.003202984 -0.000318526 0.003991858 4 8 -0.000599999 0.000748032 -0.002560420 5 8 -0.000605192 -0.000747935 -0.002560531 6 6 0.000893526 0.000468175 0.004568494 7 1 -0.000225566 0.000487965 0.000189316 8 6 0.000893320 -0.000470511 0.004566865 9 1 -0.000225689 -0.000488532 0.000189202 10 6 -0.004967777 -0.000538614 -0.003286938 11 1 -0.000563484 -0.000055296 -0.000378430 12 6 -0.004965892 0.000538257 -0.003288138 13 1 -0.000563577 0.000055251 -0.000378755 14 6 -0.003297704 -0.000196567 0.001055424 15 1 -0.000967096 0.000149441 0.001014449 16 1 0.000679796 -0.000163215 0.000369069 17 6 -0.003289899 0.000198200 0.001062170 18 1 -0.000966673 -0.000150081 0.001016607 19 1 0.000681928 0.000164285 0.000369881 20 6 0.003591914 -0.000199491 -0.001052955 21 1 0.002066138 0.000008763 -0.000085214 22 6 0.003593703 0.000200126 -0.001053327 23 1 0.002066413 -0.000008987 -0.000085259 ------------------------------------------------------------------- Cartesian Forces: Max 0.007653662 RMS 0.002116322 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 = 0.000004341 at pt 33 Maximum DWI gradient std dev = 0.015572087 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39553 # 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 8 0 -2.058563 0.000042 0.143624 2 6 0 -1.337324 1.141262 -0.218238 3 6 0 -1.337430 -1.141245 -0.218243 4 8 0 -1.874122 -2.208564 0.028799 5 8 0 -1.873845 2.208640 0.028917 6 6 0 0.002322 -0.775068 -0.820459 7 1 0 0.092791 -1.194964 -1.852713 8 6 0 0.002332 0.774955 -0.820580 9 1 0 0.092662 1.194690 -1.852912 10 6 0 1.147254 -1.286584 0.075157 11 1 0 1.142709 -2.404199 0.114296 12 6 0 1.147400 1.286560 0.074804 13 1 0 1.143009 2.404186 0.113664 14 6 0 2.458075 -0.762248 -0.523383 15 1 0 3.320369 -1.154098 0.072891 16 1 0 2.565158 -1.150947 -1.568585 17 6 0 2.458054 0.761901 -0.523815 18 1 0 3.320537 1.154123 0.071939 19 1 0 2.564782 1.149996 -1.569282 20 6 0 0.936459 -0.671812 1.431822 21 1 0 0.772278 -1.316807 2.300415 22 6 0 0.936579 0.672171 1.431640 23 1 0 0.772508 1.317425 2.300063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397681 0.000000 3 C 1.397683 2.282507 0.000000 4 O 2.219267 3.401545 1.219933 0.000000 5 O 2.219275 1.219934 3.401553 4.417204 0.000000 6 C 2.403643 2.414465 1.513831 2.509421 3.625460 7 H 3.168868 3.189779 2.172535 2.904517 4.358063 8 C 2.403637 1.513828 2.414455 3.625453 2.509411 9 H 3.168771 2.172527 3.189655 4.357891 2.904571 10 C 3.455049 3.486208 2.506165 3.159258 4.620149 11 H 4.003671 4.339521 2.802985 3.024377 5.512276 12 C 3.455150 2.506160 3.486330 4.620347 3.159155 13 H 4.003857 2.803068 4.339680 5.512507 3.024373 14 C 4.628823 4.256937 3.826565 4.600507 5.281737 15 H 5.501815 5.200726 4.666907 5.300621 6.187876 16 H 5.063125 4.723032 4.129614 4.835018 5.791683 17 C 4.628794 3.826511 4.256881 5.281741 4.600426 18 H 5.501978 4.666909 5.200921 6.188215 5.300516 19 H 5.062782 4.129386 4.722536 5.791171 4.834913 20 C 3.328814 3.343654 2.848447 3.497062 4.261802 21 H 3.794668 4.103187 3.290187 3.599847 4.958876 22 C 3.328907 2.848294 3.343906 4.262233 3.496692 23 H 3.794825 3.290025 4.103506 4.959424 3.599382 6 7 8 9 10 6 C 0.000000 7 H 1.118054 0.000000 8 C 1.550023 2.225772 0.000000 9 H 2.225774 2.389654 1.118055 0.000000 10 C 1.540989 2.199311 2.522526 3.314565 0.000000 11 H 2.197344 2.536475 3.504494 4.233735 1.118310 12 C 2.522501 3.314436 1.540985 2.199319 2.573144 13 H 3.504484 4.233613 2.197351 2.536440 3.690973 14 C 2.473689 2.747532 2.912386 3.345509 1.533437 15 H 3.457048 3.758575 3.940674 4.432113 2.177151 16 H 2.696128 2.489030 3.291913 3.419955 2.175025 17 C 2.912197 3.345110 2.473623 2.747523 2.504646 18 H 3.940648 4.431799 3.456999 3.758440 3.268060 19 H 3.291323 3.419051 2.695804 2.488738 3.263508 20 C 2.440501 3.431273 2.835320 3.871085 1.504301 21 H 3.259781 4.210109 3.835218 4.900982 2.256833 22 C 2.835363 3.871065 2.440467 3.431254 2.391893 23 H 3.835280 4.900986 3.259733 4.210042 3.445505 11 12 13 14 15 11 H 0.000000 12 C 3.690974 0.000000 13 H 4.808385 1.118309 0.000000 14 C 2.198369 2.504658 3.487338 0.000000 15 H 2.511309 3.267815 4.171804 1.119215 0.000000 16 H 2.534973 3.263772 4.182277 1.120268 1.806875 17 C 3.487335 1.533436 2.198368 1.524149 2.184193 18 H 4.172096 2.177171 2.511180 2.184199 2.308222 19 H 4.181989 2.175004 2.535101 2.182194 2.928566 20 C 2.186226 2.391906 3.352903 2.479177 2.786095 21 H 2.469566 3.445516 4.331871 3.335158 3.388378 22 C 3.352900 1.504302 2.186218 2.862625 3.296045 23 H 4.331872 2.256828 2.469546 3.890761 4.190504 16 17 18 19 20 16 H 0.000000 17 C 2.182202 0.000000 18 H 2.928355 1.119213 0.000000 19 H 2.300943 1.120273 1.806873 0.000000 20 C 3.447416 2.862743 3.296536 3.870019 0.000000 21 H 4.267445 3.890905 4.191089 4.926738 1.094271 22 C 3.870062 2.479262 2.786453 3.447448 1.343982 23 H 4.926753 3.335259 3.388754 4.267565 2.176645 21 22 23 21 H 0.000000 22 C 2.176648 0.000000 23 H 2.634232 1.094272 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): 1.3101203 0.9086433 0.6741645 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 475.0444598200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000535 0.000000 0.000612 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158289995224 A.U. after 12 cycles NFock= 11 Conv=0.56D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.47D-08 Max=7.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.63D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001679495 0.000000202 -0.004282533 2 6 0.000177569 0.000199502 0.001350694 3 6 0.000177493 -0.000199239 0.001351695 4 8 -0.000703432 -0.000163094 -0.001405688 5 8 -0.000706805 0.000162214 -0.001406635 6 6 -0.000642630 0.000186442 0.001081330 7 1 -0.000163934 0.000095370 0.000062325 8 6 -0.000641877 -0.000187615 0.001080801 9 1 -0.000163884 -0.000095637 0.000062279 10 6 -0.001362403 -0.000849256 -0.000484571 11 1 -0.000211577 -0.000061820 -0.000090903 12 6 -0.001361260 0.000849162 -0.000486008 13 1 -0.000211609 0.000061791 -0.000091179 14 6 -0.001177938 -0.000178416 0.001016818 15 1 -0.000360997 0.000130666 0.000349071 16 1 0.000239874 -0.000042883 0.000262113 17 6 -0.001172665 0.000179532 0.001023306 18 1 -0.000361316 -0.000131591 0.000350686 19 1 0.000241514 0.000043694 0.000263451 20 6 0.003895926 -0.000236241 0.000169049 21 1 0.001146092 0.000220671 -0.000172228 22 6 0.003897055 0.000237290 0.000168459 23 1 0.001146298 -0.000220746 -0.000172333 ------------------------------------------------------------------- Cartesian Forces: Max 0.004282533 RMS 0.001063419 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 = 0.000000384 at pt 21 Maximum DWI gradient std dev = 0.029828808 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25233 NET REACTION COORDINATE UP TO THIS POINT = 4.64786 # 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 8 0 -2.066384 0.000043 0.131807 2 6 0 -1.339383 1.141641 -0.216106 3 6 0 -1.339490 -1.141624 -0.216107 4 8 0 -1.877094 -2.209628 0.025118 5 8 0 -1.876826 2.209701 0.025231 6 6 0 -0.000272 -0.774685 -0.816096 7 1 0 0.087467 -1.192685 -1.849770 8 6 0 -0.000258 0.774568 -0.816220 9 1 0 0.087344 1.192403 -1.849972 10 6 0 1.143834 -1.288784 0.074609 11 1 0 1.135988 -2.406409 0.112398 12 6 0 1.143983 1.288761 0.074252 13 1 0 1.136287 2.406396 0.111754 14 6 0 2.455245 -0.762664 -0.520138 15 1 0 3.312811 -1.151340 0.085337 16 1 0 2.572323 -1.152864 -1.563085 17 6 0 2.455243 0.762318 -0.520539 18 1 0 3.312979 1.151323 0.084481 19 1 0 2.572028 1.151959 -1.563732 20 6 0 0.953758 -0.671889 1.433246 21 1 0 0.817630 -1.315955 2.307035 22 6 0 0.953881 0.672253 1.433062 23 1 0 0.817869 1.316579 2.306680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397433 0.000000 3 C 1.397434 2.283265 0.000000 4 O 2.220329 3.402694 1.219771 0.000000 5 O 2.220334 1.219771 3.402698 4.419330 0.000000 6 C 2.401571 2.413610 1.512659 2.507821 3.624341 7 H 3.160430 3.186509 2.169716 2.899806 4.353196 8 C 2.401566 1.512658 2.413601 3.624333 2.507819 9 H 3.160334 2.169711 3.186385 4.353021 2.899870 10 C 3.459746 3.486811 2.504610 3.158546 4.622362 11 H 4.005817 4.338667 2.799212 3.020762 5.512996 12 C 3.459850 2.504608 3.486935 4.622558 3.158453 13 H 4.006000 2.799293 4.338826 5.513225 3.020766 14 C 4.631617 4.256526 3.825710 4.600018 5.281972 15 H 5.501234 5.195338 4.662066 5.297047 6.183247 16 H 5.071435 4.730809 4.137240 4.841121 5.798666 17 C 4.631601 3.825671 4.256486 5.281984 4.599957 18 H 5.501384 4.662072 5.195519 6.183557 5.296957 19 H 5.071156 4.137069 4.730390 5.798224 4.841067 20 C 3.356559 3.356747 2.863564 3.515848 4.277648 21 H 3.844607 4.130222 3.324125 3.642436 4.989688 22 C 3.356654 2.863414 3.357001 4.278080 3.515486 23 H 3.844769 3.323972 4.130546 4.990239 3.641985 6 7 8 9 10 6 C 0.000000 7 H 1.118438 0.000000 8 C 1.549253 2.223962 0.000000 9 H 2.223962 2.385088 1.118438 0.000000 10 C 1.538386 2.197357 2.521893 3.313076 0.000000 11 H 2.194473 2.534289 3.503142 4.231075 1.118291 12 C 2.521874 3.312953 1.538383 2.197364 2.577545 13 H 3.503134 4.230956 2.194477 2.534252 3.695375 14 C 2.473317 2.749402 2.912086 3.346296 1.533077 15 H 3.454123 3.761541 3.936795 4.431951 2.173353 16 H 2.705412 2.501656 3.300148 3.428951 2.177406 17 C 2.911921 3.345931 2.473270 2.749420 2.506195 18 H 3.936772 4.431662 3.454091 3.761451 3.264875 19 H 3.299643 3.428151 2.705153 2.501445 3.268199 20 C 2.445461 3.435095 2.839451 3.873729 1.504189 21 H 3.273513 4.222246 3.846291 4.909775 2.256297 22 C 2.839498 3.873713 2.445428 3.435077 2.393146 23 H 3.846358 4.909782 3.273470 4.222184 3.446202 11 12 13 14 15 11 H 0.000000 12 C 3.695375 0.000000 13 H 4.812806 1.118291 0.000000 14 C 2.200554 2.506202 3.490255 0.000000 15 H 2.512865 3.264663 4.170784 1.119414 0.000000 16 H 2.538046 3.268418 4.187555 1.119688 1.807102 17 C 3.490255 1.533075 2.200553 1.524983 2.182796 18 H 4.171035 2.173369 2.512755 2.182801 2.302663 19 H 4.187315 2.177388 2.538153 2.183691 2.928032 20 C 2.187786 2.393156 3.354922 2.465444 2.758961 21 H 2.471209 3.446211 4.333210 3.313732 3.344991 22 C 3.354919 1.504190 2.187780 2.850978 3.272065 23 H 4.333210 2.256293 2.471192 3.872357 4.153278 16 17 18 19 20 16 H 0.000000 17 C 2.183697 0.000000 18 H 2.927853 1.119412 0.000000 19 H 2.304823 1.119692 1.807101 0.000000 20 C 3.439345 2.851085 3.272490 3.863560 0.000000 21 H 4.252456 3.872490 4.153790 4.914403 1.094011 22 C 3.863588 2.465514 2.759261 3.439375 1.344142 23 H 4.914401 3.313814 3.345303 4.252560 2.176087 21 22 23 21 H 0.000000 22 C 2.176090 0.000000 23 H 2.632534 1.094012 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): 1.3098597 0.9068080 0.6726624 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 474.9067329452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000659 0.000000 0.000534 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158886606393 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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.87D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.74D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002094210 0.000000037 -0.002656671 2 6 -0.000745639 0.000019107 0.000009390 3 6 -0.000745845 -0.000019140 0.000010104 4 8 -0.000836554 -0.000219971 -0.000781874 5 8 -0.000838414 0.000219004 -0.000783452 6 6 -0.000415311 0.000057152 0.000854624 7 1 -0.000044278 0.000022386 0.000058995 8 6 -0.000414598 -0.000057521 0.000854325 9 1 -0.000044191 -0.000022481 0.000058959 10 6 -0.000268358 -0.000180134 0.000237822 11 1 -0.000055291 -0.000007473 0.000004792 12 6 -0.000267758 0.000180473 0.000237307 13 1 -0.000055287 0.000007482 0.000004634 14 6 -0.000175734 -0.000067289 0.000274996 15 1 -0.000069016 0.000025508 0.000071716 16 1 0.000052135 -0.000005385 0.000067822 17 6 -0.000172349 0.000067567 0.000280556 18 1 -0.000069423 -0.000026343 0.000072926 19 1 0.000053335 0.000005934 0.000069024 20 6 0.002991392 -0.000131973 0.000632842 21 1 0.000611909 0.000134784 -0.000105747 22 6 0.002991517 0.000133077 0.000632729 23 1 0.000611966 -0.000134802 -0.000105821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002991517 RMS 0.000734587 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 = 0.000000119 at pt 35 Maximum DWI gradient std dev = 0.031760435 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25336 NET REACTION COORDINATE UP TO THIS POINT = 4.90122 # 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 8 0 -2.076846 0.000043 0.119249 2 6 0 -1.344161 1.141749 -0.216879 3 6 0 -1.344268 -1.141732 -0.216875 4 8 0 -1.881813 -2.210377 0.021523 5 8 0 -1.881553 2.210446 0.021627 6 6 0 -0.002210 -0.774430 -0.809721 7 1 0 0.085994 -1.191106 -1.844355 8 6 0 -0.002192 0.774312 -0.809846 9 1 0 0.085878 1.190818 -1.844560 10 6 0 1.143726 -1.289299 0.076775 11 1 0 1.134199 -2.406903 0.113991 12 6 0 1.143878 1.289278 0.076417 13 1 0 1.134499 2.406892 0.113337 14 6 0 2.454631 -0.762897 -0.520184 15 1 0 3.311730 -1.150719 0.086624 16 1 0 2.572822 -1.153515 -1.562553 17 6 0 2.454647 0.762551 -0.520549 18 1 0 3.311891 1.150651 0.085873 19 1 0 2.572613 1.152658 -1.563138 20 6 0 0.971660 -0.671894 1.437347 21 1 0 0.854671 -1.315611 2.313897 22 6 0 0.971782 0.672264 1.437163 23 1 0 0.854909 1.316240 2.313539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397605 0.000000 3 C 1.397605 2.283481 0.000000 4 O 2.221158 3.403329 1.219750 0.000000 5 O 2.221160 1.219750 3.403331 4.420823 0.000000 6 C 2.401439 2.413303 1.512448 2.507154 3.623887 7 H 3.154751 3.183745 2.167205 2.897012 4.350136 8 C 2.401437 1.512449 2.413298 3.623882 2.507156 9 H 3.154658 2.167202 3.183625 4.349966 2.897082 10 C 3.469336 3.490818 2.509606 3.163119 4.626400 11 H 4.013007 4.341045 2.802308 3.023823 5.515723 12 C 3.469441 2.509606 3.490946 4.626597 3.163034 13 H 4.013190 2.802389 4.341205 5.515954 3.023834 14 C 4.639530 4.260340 3.829772 4.603628 5.285530 15 H 5.510179 5.198542 4.665888 5.300943 6.186424 16 H 5.077260 4.735170 4.141810 4.844588 5.802355 17 C 4.639525 3.829746 4.260314 5.285549 4.603585 18 H 5.510308 4.665893 5.198701 6.186696 5.300863 19 H 5.077048 4.141696 4.734829 5.801988 4.844584 20 C 3.388550 3.374728 2.884566 3.537484 4.295692 21 H 3.891172 4.156718 3.357138 3.680208 5.017420 22 C 3.388644 2.884417 3.374983 4.296121 3.537126 23 H 3.891333 3.356989 4.157043 5.017969 3.679768 6 7 8 9 10 6 C 0.000000 7 H 1.118869 0.000000 8 C 1.548741 2.222803 0.000000 9 H 2.222802 2.381924 1.118869 0.000000 10 C 1.537574 2.195263 2.521451 3.310824 0.000000 11 H 2.193089 2.532196 3.502140 4.228297 1.118263 12 C 2.521437 3.310708 1.537572 2.195270 2.578577 13 H 3.502135 4.228181 2.193092 2.532154 3.696384 14 C 2.473870 2.747223 2.912541 3.343945 1.533601 15 H 3.453581 3.759745 3.935921 4.429265 2.172451 16 H 2.709475 2.503027 3.303601 3.429332 2.179025 17 C 2.912401 3.343615 2.473841 2.747269 2.507070 18 H 3.935897 4.428997 3.453561 3.759700 3.264104 19 H 3.303183 3.428642 2.709283 2.502900 3.270197 20 C 2.451173 3.438540 2.844253 3.876238 1.503979 21 H 3.283917 4.230535 3.854836 4.915892 2.255872 22 C 2.844305 3.876226 2.451140 3.438521 2.393314 23 H 3.854907 4.915903 3.283876 4.230477 3.446065 11 12 13 14 15 11 H 0.000000 12 C 3.696384 0.000000 13 H 4.813795 1.118263 0.000000 14 C 2.201925 2.507076 3.491657 0.000000 15 H 2.514038 3.263935 4.171049 1.119482 0.000000 16 H 2.539964 3.270373 4.189735 1.119412 1.807146 17 C 3.491656 1.533599 2.201922 1.525448 2.182625 18 H 4.171249 2.172461 2.513948 2.182628 2.301370 19 H 4.189543 2.179011 2.540048 2.184268 2.928063 20 C 2.188137 2.393321 3.355360 2.457521 2.744021 21 H 2.471566 3.446071 4.333336 3.301118 3.320403 22 C 3.355359 1.503979 2.188133 2.844247 3.259230 23 H 4.333336 2.255869 2.471555 3.861594 4.132918 16 17 18 19 20 16 H 0.000000 17 C 2.184272 0.000000 18 H 2.927919 1.119480 0.000000 19 H 2.306173 1.119415 1.807145 0.000000 20 C 3.434396 2.844335 3.259575 3.859397 0.000000 21 H 4.243251 3.861705 4.133336 4.906636 1.093800 22 C 3.859416 2.457576 2.744257 3.434420 1.344158 23 H 4.906629 3.301180 3.320644 4.243334 2.175780 21 22 23 21 H 0.000000 22 C 2.175782 0.000000 23 H 2.631851 1.093800 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): 1.3094084 0.9028515 0.6703552 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 474.6100317583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000666 0.000000 0.000351 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159295451678 A.U. after 11 cycles NFock= 10 Conv=0.81D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.59D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.80D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001663839 0.000000002 -0.002177462 2 6 -0.000618588 -0.000011454 -0.000113956 3 6 -0.000618654 0.000011371 -0.000113304 4 8 -0.000883100 -0.000056219 -0.000611639 5 8 -0.000884234 0.000055702 -0.000613447 6 6 -0.000174266 0.000027365 0.000917944 7 1 -0.000003307 0.000016456 0.000066675 8 6 -0.000173758 -0.000027480 0.000917747 9 1 -0.000003220 -0.000016502 0.000066659 10 6 0.000125261 -0.000004830 0.000443174 11 1 0.000000360 0.000002727 0.000032560 12 6 0.000125399 0.000005125 0.000443185 13 1 0.000000355 -0.000002706 0.000032488 14 6 -0.000044886 -0.000020243 -0.000209208 15 1 0.000009680 0.000002055 -0.000032264 16 1 -0.000023981 -0.000004516 -0.000016851 17 6 -0.000042768 0.000020157 -0.000204866 18 1 0.000009551 -0.000002613 -0.000031248 19 1 -0.000023128 0.000004993 -0.000016150 20 6 0.002090955 -0.000061800 0.000637757 21 1 0.000352856 0.000059120 -0.000027850 22 6 0.002090517 0.000062405 0.000637896 23 1 0.000352796 -0.000059114 -0.000027842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177462 RMS 0.000573799 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 = 0.000000047 at pt 71 Maximum DWI gradient std dev = 0.020834884 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25685 NET REACTION COORDINATE UP TO THIS POINT = 5.15806 # 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 8 0 -2.087233 0.000043 0.105610 2 6 0 -1.348732 1.141873 -0.217796 3 6 0 -1.348840 -1.141857 -0.217786 4 8 0 -1.887784 -2.210480 0.017562 5 8 0 -1.887531 2.210547 0.017653 6 6 0 -0.003053 -0.774324 -0.801502 7 1 0 0.086498 -1.189414 -1.837158 8 6 0 -0.003031 0.774205 -0.801629 9 1 0 0.086391 1.189122 -1.837365 10 6 0 1.145528 -1.289388 0.080641 11 1 0 1.135396 -2.406962 0.117830 12 6 0 1.145680 1.289368 0.080284 13 1 0 1.135693 2.406953 0.117172 14 6 0 2.454166 -0.763027 -0.523057 15 1 0 3.313678 -1.150659 0.080480 16 1 0 2.568152 -1.153808 -1.565731 17 6 0 2.454196 0.762681 -0.523387 18 1 0 3.313829 1.150541 0.079828 19 1 0 2.568018 1.152998 -1.566254 20 6 0 0.988184 -0.671876 1.442673 21 1 0 0.884623 -1.315496 2.320867 22 6 0 0.988301 0.672249 1.442491 23 1 0 0.884852 1.316125 2.320511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397766 0.000000 3 C 1.397765 2.283731 0.000000 4 O 2.221249 3.403563 1.219756 0.000000 5 O 2.221249 1.219756 3.403562 4.421028 0.000000 6 C 2.401313 2.413167 1.512266 2.507114 3.623772 7 H 3.148692 3.180742 2.164445 2.894884 4.347050 8 C 2.401313 1.512268 2.413166 3.623771 2.507118 9 H 3.148603 2.164443 3.180627 4.346886 2.894956 10 C 3.480517 3.495916 2.516485 3.170705 4.631734 11 H 4.022333 4.344855 2.807945 3.031216 5.519920 12 C 3.480621 2.516486 3.496045 4.631930 3.170625 13 H 4.022512 2.808025 4.345016 5.520148 3.031231 14 C 4.647774 4.264254 3.834000 4.608678 5.290070 15 H 5.522190 5.204108 4.672056 5.308708 6.193078 16 H 5.079110 4.735933 4.142453 4.845486 5.803369 17 C 4.647777 3.833985 4.264240 5.290095 4.608648 18 H 5.522299 4.672059 5.204243 6.193312 5.308637 19 H 5.078956 4.142391 4.735663 5.803071 4.845522 20 C 3.420147 3.392348 2.905114 3.559415 4.313790 21 H 3.933184 4.179874 3.385745 3.713819 5.042084 22 C 3.420236 2.904965 3.392599 4.314210 3.559063 23 H 3.933338 3.385597 4.180193 5.042621 3.713388 6 7 8 9 10 6 C 0.000000 7 H 1.119331 0.000000 8 C 1.548529 2.221741 0.000000 9 H 2.221740 2.378535 1.119331 0.000000 10 C 1.537110 2.193055 2.521111 3.308100 0.000000 11 H 2.192429 2.530729 3.501606 4.225520 1.118239 12 C 2.521103 3.307992 1.537108 2.193062 2.578755 13 H 3.501604 4.225408 2.192431 2.530684 3.696535 14 C 2.472971 2.741262 2.911786 3.338360 1.534287 15 H 3.452568 3.754135 3.934942 4.423582 2.172583 16 H 2.709086 2.496707 3.303341 3.423775 2.180087 17 C 2.911667 3.338063 2.472957 2.741330 2.507677 18 H 3.934915 4.423335 3.452558 3.754127 3.264166 19 H 3.303002 3.423189 2.708954 2.496653 3.271237 20 C 2.455478 3.440665 2.847903 3.877524 1.503732 21 H 3.290901 4.235809 3.860669 4.919469 2.255520 22 C 2.847957 3.877516 2.455444 3.440647 2.393193 23 H 3.860741 4.919482 3.290862 4.235752 3.445819 11 12 13 14 15 11 H 0.000000 12 C 3.696535 0.000000 13 H 4.813915 1.118239 0.000000 14 C 2.202819 2.507684 3.492426 0.000000 15 H 2.514877 3.264038 4.171519 1.119498 0.000000 16 H 2.541174 3.271376 4.190838 1.119318 1.807161 17 C 3.492425 1.534286 2.202816 1.525708 2.182712 18 H 4.171672 2.172589 2.514805 2.182713 2.301200 19 H 4.190688 2.180076 2.541236 2.184577 2.928238 20 C 2.188014 2.393196 3.355280 2.453876 2.737284 21 H 2.471347 3.445821 4.333121 3.294934 3.308597 22 C 3.355280 1.503732 2.188011 2.841154 3.253528 23 H 4.333123 2.255518 2.471341 3.856358 4.123343 16 17 18 19 20 16 H 0.000000 17 C 2.184581 0.000000 18 H 2.928126 1.119496 0.000000 19 H 2.306806 1.119319 1.807160 0.000000 20 C 3.432062 2.841221 3.253794 3.857420 0.000000 21 H 4.238639 3.856445 4.123669 4.902755 1.093708 22 C 3.857436 2.453916 2.737462 3.432080 1.344125 23 H 4.902749 3.294981 3.308778 4.238703 2.175644 21 22 23 21 H 0.000000 22 C 2.175644 0.000000 23 H 2.631622 1.093708 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): 1.3090289 0.8984507 0.6679896 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 474.2968800340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000582 0.000000 0.000221 Rot= 1.000000 0.000000 -0.000150 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159610035157 A.U. after 12 cycles NFock= 11 Conv=0.20D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.33D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.85D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001171701 0.000000054 -0.001773285 2 6 -0.000438492 -0.000013965 -0.000063525 3 6 -0.000438488 0.000014020 -0.000062873 4 8 -0.000783854 0.000023699 -0.000527213 5 8 -0.000784643 -0.000023847 -0.000529086 6 6 -0.000059841 0.000010663 0.000837339 7 1 0.000006589 0.000013456 0.000062296 8 6 -0.000059510 -0.000010720 0.000837191 9 1 0.000006671 -0.000013488 0.000062293 10 6 0.000225301 0.000008841 0.000446501 11 1 0.000016446 0.000002331 0.000037374 12 6 0.000225121 -0.000008732 0.000446822 13 1 0.000016412 -0.000002318 0.000037372 14 6 -0.000064412 -0.000012340 -0.000349671 15 1 0.000016786 0.000000646 -0.000069883 16 1 -0.000051683 -0.000000221 -0.000028525 17 6 -0.000063195 0.000012279 -0.000346563 18 1 0.000016847 -0.000000954 -0.000069078 19 1 -0.000051118 0.000000632 -0.000028216 20 6 0.001495149 -0.000031259 0.000535911 21 1 0.000223574 0.000028675 0.000004309 22 6 0.001494565 0.000031240 0.000536149 23 1 0.000223476 -0.000028693 0.000004363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773285 RMS 0.000451027 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 = 0.000000031 at pt 47 Maximum DWI gradient std dev = 0.013824692 at pt 35 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25819 NET REACTION COORDINATE UP TO THIS POINT = 5.41625 # 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 8 0 -2.096881 0.000044 0.091828 2 6 0 -1.352845 1.142039 -0.218493 3 6 0 -1.352951 -1.142023 -0.218475 4 8 0 -1.894308 -2.210254 0.013140 5 8 0 -1.894062 2.210322 0.013214 6 6 0 -0.003291 -0.774315 -0.792415 7 1 0 0.087819 -1.187655 -1.829143 8 6 0 -0.003265 0.774196 -0.792542 9 1 0 0.087724 1.187360 -1.829351 10 6 0 1.148116 -1.289456 0.085332 11 1 0 1.137878 -2.406996 0.122789 12 6 0 1.148265 1.289436 0.084981 13 1 0 1.138169 2.406987 0.122134 14 6 0 2.453382 -0.763118 -0.527310 15 1 0 3.316733 -1.150760 0.070667 16 1 0 2.560586 -1.153914 -1.570674 17 6 0 2.453424 0.762773 -0.527609 18 1 0 3.316875 1.150603 0.070099 19 1 0 2.560514 1.153149 -1.571142 20 6 0 1.003719 -0.671854 1.448466 21 1 0 0.910781 -1.315392 2.327875 22 6 0 1.003829 0.672224 1.448287 23 1 0 0.910998 1.316013 2.327523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397871 0.000000 3 C 1.397869 2.284063 0.000000 4 O 2.220957 3.403632 1.219767 0.000000 5 O 2.220955 1.219767 3.403630 4.420576 0.000000 6 C 2.400966 2.413109 1.512018 2.507346 3.623825 7 H 3.142241 3.177607 2.161517 2.892844 4.343775 8 C 2.400968 1.512020 2.413110 3.623826 2.507352 9 H 3.142157 2.161517 3.177498 4.343617 2.892917 10 C 3.491828 3.501326 2.523762 3.179532 4.637725 11 H 4.032179 4.349232 2.814400 3.040540 5.524878 12 C 3.491927 2.523762 3.501452 4.637915 3.179455 13 H 4.032350 2.814475 4.349388 5.525099 3.040554 14 C 4.655174 4.267593 3.837593 4.613968 5.294693 15 H 5.534620 5.210134 4.678636 5.317969 6.201012 16 H 5.078143 4.734420 4.140575 4.844627 5.802644 17 C 4.655183 3.837587 4.267587 5.294721 4.613948 18 H 5.534710 4.678637 5.210249 6.201213 5.317904 19 H 5.078036 4.140550 4.734209 5.802403 4.844692 20 C 3.450455 3.409158 2.924663 3.581257 4.331746 21 H 3.971941 4.200829 3.411517 3.745304 5.065122 22 C 3.450538 2.924516 3.409399 4.332150 3.580915 23 H 3.972083 3.411370 4.201133 5.065636 3.744886 6 7 8 9 10 6 C 0.000000 7 H 1.119802 0.000000 8 C 1.548511 2.220742 0.000000 9 H 2.220742 2.375015 1.119802 0.000000 10 C 1.536733 2.190846 2.520913 3.305308 0.000000 11 H 2.192147 2.529714 3.501431 4.222922 1.118214 12 C 2.520908 3.305208 1.536731 2.190852 2.578893 13 H 3.501431 4.222816 2.192148 2.529668 3.696640 14 C 2.470961 2.733293 2.910120 3.331068 1.534953 15 H 3.450968 3.746535 3.933570 4.416263 2.173097 16 H 2.706151 2.486468 3.300974 3.415191 2.180779 17 C 2.910019 3.330803 2.470959 2.733376 2.508220 18 H 3.933541 4.416036 3.450966 3.746556 3.264604 19 H 3.300702 3.414696 2.706065 2.486470 3.271864 20 C 2.458885 3.442041 2.850824 3.878120 1.503469 21 H 3.296134 4.239621 3.865083 4.921760 2.255216 22 C 2.850879 3.878114 2.458852 3.442023 2.393042 23 H 3.865153 4.921773 3.296096 4.239568 3.445594 11 12 13 14 15 11 H 0.000000 12 C 3.696640 0.000000 13 H 4.813983 1.118214 0.000000 14 C 2.203523 2.508228 3.493011 0.000000 15 H 2.515602 3.264509 4.172092 1.119472 0.000000 16 H 2.542071 3.271972 4.191526 1.119296 1.807143 17 C 3.493009 1.534952 2.203520 1.525891 2.182853 18 H 4.172207 2.173100 2.515546 2.182852 2.301363 19 H 4.191411 2.180771 2.542117 2.184753 2.928379 20 C 2.187724 2.393041 3.355070 2.452252 2.734541 21 H 2.470947 3.445592 4.332794 3.291915 3.303134 22 C 3.355071 1.503468 2.187723 2.839787 3.251251 23 H 4.332796 2.255216 2.470945 3.853804 4.118972 16 17 18 19 20 16 H 0.000000 17 C 2.184756 0.000000 18 H 2.928294 1.119471 0.000000 19 H 2.307064 1.119297 1.807143 0.000000 20 C 3.430951 2.839836 3.251451 3.856460 0.000000 21 H 4.236344 3.853869 4.119220 4.900781 1.093681 22 C 3.856474 2.452282 2.734672 3.430963 1.344077 23 H 4.900777 3.291949 3.303266 4.236392 2.175535 21 22 23 21 H 0.000000 22 C 2.175534 0.000000 23 H 2.631405 1.093681 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): 1.3086486 0.8940939 0.6657187 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 473.9953314538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000513 0.000000 0.000157 Rot= 1.000000 0.000000 -0.000165 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159851724862 A.U. after 12 cycles NFock= 11 Conv=0.24D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.09D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.89D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000774974 0.000000098 -0.001311447 2 6 -0.000317293 -0.000012507 -0.000030997 3 6 -0.000317236 0.000012683 -0.000030361 4 8 -0.000610643 0.000042822 -0.000443396 5 8 -0.000611215 -0.000042726 -0.000445299 6 6 -0.000027987 0.000005703 0.000667766 7 1 0.000006645 0.000010182 0.000050161 8 6 -0.000027785 -0.000005722 0.000667678 9 1 0.000006722 -0.000010201 0.000050169 10 6 0.000207973 0.000009878 0.000367303 11 1 0.000016960 0.000002170 0.000031792 12 6 0.000207637 -0.000009919 0.000367828 13 1 0.000016911 -0.000002168 0.000031846 14 6 -0.000071283 -0.000012828 -0.000316537 15 1 0.000006879 0.000002451 -0.000070913 16 1 -0.000050907 0.000003007 -0.000017327 17 6 -0.000070684 0.000012920 -0.000314485 18 1 0.000007007 -0.000002586 -0.000070336 19 1 -0.000050569 -0.000002678 -0.000017229 20 6 0.001075058 -0.000020478 0.000408692 21 1 0.000152168 0.000017794 0.000008013 22 6 0.001074539 0.000019958 0.000408989 23 1 0.000152076 -0.000017852 0.000008091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311447 RMS 0.000337187 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 = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.013296902 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 5.67495 # 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 8 0 -2.105851 0.000047 0.078576 2 6 0 -1.356755 1.142219 -0.219037 3 6 0 -1.356860 -1.142200 -0.219009 4 8 0 -1.901110 -2.209936 0.008128 5 8 0 -1.900871 2.210006 0.008177 6 6 0 -0.003347 -0.774338 -0.782961 7 1 0 0.089367 -1.185871 -1.820783 8 6 0 -0.003317 0.774218 -0.783089 9 1 0 0.089286 1.185575 -1.820990 10 6 0 1.150944 -1.289533 0.090363 11 1 0 1.140771 -2.407034 0.128193 12 6 0 1.151089 1.289512 0.090021 13 1 0 1.141052 2.407024 0.127553 14 6 0 2.452340 -0.763194 -0.532049 15 1 0 3.320027 -1.150909 0.059477 16 1 0 2.551795 -1.153950 -1.576192 17 6 0 2.452389 0.762855 -0.532320 18 1 0 3.320161 1.150723 0.058980 19 1 0 2.551767 1.153229 -1.576613 20 6 0 1.018943 -0.671834 1.454423 21 1 0 0.935706 -1.315289 2.334863 22 6 0 1.019045 0.672192 1.454248 23 1 0 0.935907 1.315891 2.334520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397954 0.000000 3 C 1.397953 2.284419 0.000000 4 O 2.220564 3.403655 1.219778 0.000000 5 O 2.220562 1.219778 3.403652 4.419942 0.000000 6 C 2.400509 2.413071 1.511742 2.507642 3.623921 7 H 3.135753 3.174407 2.158509 2.890609 4.340291 8 C 2.400512 1.511745 2.413073 3.623923 2.507648 9 H 3.135674 2.158510 3.174306 4.340143 2.890681 10 C 3.502837 3.506807 2.531106 3.188877 4.644039 11 H 4.041912 4.353780 2.821084 3.050623 5.530194 12 C 3.502929 2.531104 3.506926 4.644218 3.188803 13 H 4.042069 2.821151 4.353925 5.530401 3.050633 14 C 4.661813 4.270571 3.840787 4.619240 5.299265 15 H 5.546641 5.216157 4.685180 5.327706 6.209361 16 H 5.075788 4.731915 4.137592 4.842885 5.801091 17 C 4.661826 3.840786 4.270571 5.299294 4.619226 18 H 5.546715 4.685179 5.216253 6.209532 5.327648 19 H 5.075715 4.137593 4.731749 5.800896 4.842966 20 C 3.479758 3.425667 2.943817 3.603365 4.349936 21 H 4.008991 4.221034 3.436289 3.776455 5.087961 22 C 3.479832 2.943677 3.425892 4.350314 3.603041 23 H 4.009117 3.436148 4.221315 5.088440 3.776059 6 7 8 9 10 6 C 0.000000 7 H 1.120281 0.000000 8 C 1.548555 2.219763 0.000000 9 H 2.219762 2.371446 1.120280 0.000000 10 C 1.536394 2.188645 2.520775 3.302506 0.000000 11 H 2.192009 2.528873 3.501391 4.220400 1.118188 12 C 2.520772 3.302415 1.536393 2.188651 2.579045 13 H 3.501392 4.220302 2.192010 2.528828 3.696758 14 C 2.468497 2.724542 2.908076 3.323115 1.535597 15 H 3.449105 3.738150 3.932004 4.408288 2.173728 16 H 2.702234 2.474751 3.297793 3.405474 2.181323 17 C 2.907992 3.322881 2.468503 2.724632 2.508742 18 H 3.931975 4.408085 3.449108 3.738189 3.265171 19 H 3.297575 3.405058 2.702182 2.474789 3.272339 20 C 2.462005 3.443155 2.853514 3.878474 1.503209 21 H 3.300800 4.242927 3.869035 4.923603 2.254944 22 C 2.853566 3.878470 2.461973 3.443138 2.392895 23 H 3.869101 4.923615 3.300763 4.242878 3.445391 11 12 13 14 15 11 H 0.000000 12 C 3.696758 0.000000 13 H 4.814059 1.118187 0.000000 14 C 2.204165 2.508750 3.493542 0.000000 15 H 2.516293 3.265101 4.172704 1.119423 0.000000 16 H 2.542860 3.272422 4.192073 1.119293 1.807098 17 C 3.493539 1.535597 2.204162 1.526049 2.183006 18 H 4.172789 2.173729 2.516249 2.183005 2.301633 19 H 4.191986 2.181317 2.542893 2.184875 2.928493 20 C 2.187384 2.392892 3.354826 2.451334 2.733199 21 H 2.470496 3.445388 4.332436 3.290011 3.299908 22 C 3.354828 1.503208 2.187383 2.839021 3.250170 23 H 4.332438 2.254945 2.470497 3.852192 4.116425 16 17 18 19 20 16 H 0.000000 17 C 2.184878 0.000000 18 H 2.928428 1.119422 0.000000 19 H 2.307179 1.119293 1.807097 0.000000 20 C 3.430261 2.839056 3.250319 3.855850 0.000000 21 H 4.234870 3.852239 4.116611 4.899478 1.093682 22 C 3.855863 2.451355 2.733294 3.430270 1.344026 23 H 4.899477 3.290036 3.300004 4.234906 2.175435 21 22 23 21 H 0.000000 22 C 2.175434 0.000000 23 H 2.631180 1.093681 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): 1.3082448 0.8898118 0.6635071 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 473.7024692774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000481 0.000000 0.000135 Rot= 1.000000 0.000000 -0.000171 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160024737992 A.U. after 12 cycles NFock= 11 Conv=0.25D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.16D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.88D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.04D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.02D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000448421 0.000000111 -0.000841224 2 6 -0.000221560 -0.000008935 -0.000010146 3 6 -0.000221477 0.000009213 -0.000009562 4 8 -0.000417983 0.000041485 -0.000344163 5 8 -0.000418422 -0.000041282 -0.000346053 6 6 -0.000024393 0.000004810 0.000465804 7 1 0.000003601 0.000006800 0.000035276 8 6 -0.000024284 -0.000004777 0.000465793 9 1 0.000003667 -0.000006806 0.000035294 10 6 0.000153078 0.000011823 0.000259778 11 1 0.000012522 0.000002306 0.000022387 12 6 0.000152719 -0.000011959 0.000260427 13 1 0.000012473 -0.000002315 0.000022479 14 6 -0.000059267 -0.000012805 -0.000220694 15 1 -0.000003220 0.000003756 -0.000055236 16 1 -0.000037839 0.000004320 -0.000003561 17 6 -0.000059054 0.000013033 -0.000219428 18 1 -0.000003086 -0.000003782 -0.000054862 19 1 -0.000037667 -0.000004079 -0.000003559 20 6 0.000719106 -0.000017994 0.000271433 21 1 0.000100435 0.000014550 -0.000001020 22 6 0.000718711 0.000017163 0.000271768 23 1 0.000100364 -0.000014636 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841224 RMS 0.000226367 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 = 0.000000035 at pt 47 Maximum DWI gradient std dev = 0.018286587 at pt 145 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 5.93374 # 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 8 0 -2.114126 0.000050 0.066474 2 6 0 -1.360600 1.142400 -0.219410 3 6 0 -1.360702 -1.142376 -0.219366 4 8 0 -1.908231 -2.209613 0.002241 5 8 0 -1.908001 2.209690 0.002251 6 6 0 -0.003405 -0.774362 -0.773309 7 1 0 0.090862 -1.184075 -1.812233 8 6 0 -0.003372 0.774243 -0.773436 9 1 0 0.090802 1.183781 -1.812437 10 6 0 1.153834 -1.289614 0.095519 11 1 0 1.143771 -2.407075 0.133741 12 6 0 1.153971 1.289588 0.095196 13 1 0 1.144036 2.407060 0.133134 14 6 0 2.451149 -0.763265 -0.536891 15 1 0 3.323269 -1.151064 0.047914 16 1 0 2.542592 -1.153967 -1.581784 17 6 0 2.451201 0.762936 -0.537134 18 1 0 3.323393 1.150860 0.047482 19 1 0 2.542596 1.153296 -1.582160 20 6 0 1.034202 -0.671821 1.460403 21 1 0 0.960515 -1.315198 2.341762 22 6 0 1.034295 0.672154 1.460237 23 1 0 0.960698 1.315760 2.341436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398032 0.000000 3 C 1.398030 2.284776 0.000000 4 O 2.220164 3.403677 1.219792 0.000000 5 O 2.220162 1.219791 3.403674 4.419303 0.000000 6 C 2.400019 2.413039 1.511470 2.507944 3.624024 7 H 3.129483 3.171169 2.155459 2.887977 4.336525 8 C 2.400022 1.511473 2.413041 3.624025 2.507949 9 H 3.129414 2.155461 3.171080 4.336394 2.888043 10 C 3.513351 3.512299 2.538449 3.198646 4.650663 11 H 4.051256 4.358367 2.827815 3.061209 5.535804 12 C 3.513430 2.538446 3.512404 4.650820 3.198578 13 H 4.051390 2.827871 4.358494 5.535986 3.061212 14 C 4.667808 4.273380 3.843795 4.624584 5.303897 15 H 5.557938 5.222075 4.691599 5.337715 6.217953 16 H 5.072823 4.729088 4.134250 4.840800 5.799236 17 C 4.667821 3.843796 4.273383 5.303925 4.624574 18 H 5.557997 4.691597 5.222153 6.218095 5.337663 19 H 5.072773 4.134264 4.728959 5.799081 4.840882 20 C 3.508050 3.442128 2.962872 3.626148 4.368738 21 H 4.044778 4.241104 3.460823 3.808285 5.111412 22 C 3.508112 2.962746 3.442325 4.369072 3.625858 23 H 4.044884 3.460695 4.241349 5.111834 3.807930 6 7 8 9 10 6 C 0.000000 7 H 1.120765 0.000000 8 C 1.548605 2.218781 0.000000 9 H 2.218780 2.367857 1.120764 0.000000 10 C 1.536083 2.186450 2.520658 3.299699 0.000000 11 H 2.191919 2.528075 3.501385 4.217891 1.118160 12 C 2.520657 3.299621 1.536081 2.186455 2.579202 13 H 3.501387 4.217806 2.191919 2.528035 3.696879 14 C 2.465939 2.715609 2.905952 3.315003 1.536233 15 H 3.447184 3.729571 3.930390 4.400143 2.174376 16 H 2.698117 2.462721 3.294443 3.395518 2.181833 17 C 2.905884 3.314805 2.465948 2.715694 2.509257 18 H 3.930364 4.399968 3.447189 3.729615 3.265762 19 H 3.294272 3.395179 2.698086 2.462773 3.272778 20 C 2.465079 3.444189 2.856168 3.878755 1.502960 21 H 3.305346 4.246076 3.872893 4.925309 2.254692 22 C 2.856215 3.878752 2.465050 3.444174 2.392756 23 H 3.872951 4.925319 3.305314 4.246033 3.445203 11 12 13 14 15 11 H 0.000000 12 C 3.696878 0.000000 13 H 4.814136 1.118160 0.000000 14 C 2.204789 2.509264 3.494058 0.000000 15 H 2.516971 3.265711 4.173316 1.119365 0.000000 16 H 2.543621 3.272841 4.192591 1.119291 1.807037 17 C 3.494055 1.536232 2.204787 1.526201 2.183158 18 H 4.173379 2.174376 2.516937 2.183157 2.301924 19 H 4.192525 2.181828 2.543644 2.184984 2.928595 20 C 2.187040 2.392752 3.354582 2.450568 2.732147 21 H 2.470048 3.445199 4.332081 3.288352 3.297163 22 C 3.354584 1.502959 2.187040 2.838384 3.249336 23 H 4.332083 2.254692 2.470050 3.850787 4.114269 16 17 18 19 20 16 H 0.000000 17 C 2.184986 0.000000 18 H 2.928547 1.119365 0.000000 19 H 2.307263 1.119291 1.807037 0.000000 20 C 3.429666 2.838409 3.249447 3.855320 0.000000 21 H 4.233577 3.850822 4.114408 4.898327 1.093690 22 C 3.855331 2.450583 2.732216 3.429672 1.343976 23 H 4.898327 3.288371 3.297233 4.233604 2.175340 21 22 23 21 H 0.000000 22 C 2.175339 0.000000 23 H 2.630959 1.093690 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): 1.3078338 0.8855642 0.6613091 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 473.4139309676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000471 0.000000 0.000132 Rot= 1.000000 0.000000 -0.000173 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160130378786 A.U. after 12 cycles NFock= 11 Conv=0.28D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.72D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.03D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000169002 0.000000088 -0.000399090 2 6 -0.000133258 0.000000163 0.000005366 3 6 -0.000133135 0.000000241 0.000005844 4 8 -0.000217760 0.000040017 -0.000221031 5 8 -0.000218075 -0.000039878 -0.000222817 6 6 -0.000024559 0.000004013 0.000254990 7 1 0.000000256 0.000003433 0.000019597 8 6 -0.000024536 -0.000003922 0.000255049 9 1 0.000000306 -0.000003426 0.000019624 10 6 0.000090324 0.000014230 0.000145722 11 1 0.000007048 0.000002466 0.000012054 12 6 0.000090035 -0.000014405 0.000146395 13 1 0.000007013 -0.000002483 0.000012160 14 6 -0.000037390 -0.000011630 -0.000111153 15 1 -0.000011049 0.000004392 -0.000034355 16 1 -0.000021111 0.000004675 0.000008555 17 6 -0.000037371 0.000011904 -0.000110404 18 1 -0.000010925 -0.000004358 -0.000034122 19 1 -0.000021038 -0.000004506 0.000008521 20 6 0.000378901 -0.000018133 0.000133339 21 1 0.000053369 0.000013799 -0.000014009 22 6 0.000378638 0.000017211 0.000133676 23 1 0.000053319 -0.000013888 -0.000013911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399090 RMS 0.000118742 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 = 0.000000025 at pt 81 Maximum DWI gradient std dev = 0.031919918 at pt 195 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 6.19247 # 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 8 0 -2.121103 0.000061 0.057389 2 6 0 -1.364348 1.142584 -0.219418 3 6 0 -1.364442 -1.142545 -0.219335 4 8 0 -1.916030 -2.209314 -0.005537 5 8 0 -1.915829 2.209413 -0.005637 6 6 0 -0.003523 -0.774378 -0.763522 7 1 0 0.092134 -1.182289 -1.803548 8 6 0 -0.003482 0.774266 -0.763640 9 1 0 0.092128 1.182012 -1.803735 10 6 0 1.156763 -1.289699 0.100694 11 1 0 1.146840 -2.407121 0.139274 12 6 0 1.156883 1.289657 0.100426 13 1 0 1.147068 2.407088 0.138773 14 6 0 2.449896 -0.763323 -0.541698 15 1 0 3.326402 -1.151212 0.036343 16 1 0 2.533325 -1.153958 -1.587284 17 6 0 2.449950 0.763025 -0.541887 18 1 0 3.326507 1.150994 0.036020 19 1 0 2.533360 1.153393 -1.587574 20 6 0 1.049528 -0.671837 1.466318 21 1 0 0.985379 -1.315150 2.348480 22 6 0 1.049603 0.672091 1.466180 23 1 0 0.985527 1.315593 2.348210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398092 0.000000 3 C 1.398091 2.285129 0.000000 4 O 2.219764 3.403722 1.219818 0.000000 5 O 2.219763 1.219818 3.403720 4.418727 0.000000 6 C 2.399541 2.413015 1.511220 2.508239 3.624129 7 H 3.124013 3.167940 2.152423 2.884501 4.332209 8 C 2.399542 1.511222 2.413016 3.624129 2.508243 9 H 3.123969 2.152425 3.167883 4.332125 2.884545 10 C 3.522750 3.517737 2.545693 3.209211 4.657887 11 H 4.059640 4.362927 2.834483 3.072665 5.541960 12 C 3.522798 2.545690 3.517803 4.657985 3.209168 13 H 4.059723 2.834516 4.363006 5.542072 3.072664 14 C 4.672868 4.276074 3.846675 4.630300 5.308868 15 H 5.567870 5.227815 4.697815 5.348311 6.227081 16 H 5.069557 4.726205 4.130860 4.838642 5.797313 17 C 4.672876 3.846676 4.276076 5.308884 4.630294 18 H 5.567905 4.697813 5.227862 6.227166 5.348278 19 H 5.069528 4.130871 4.726127 5.797216 4.838697 20 C 3.534039 3.458415 2.981652 3.650306 4.388803 21 H 4.077881 4.260960 3.484986 3.841758 5.136284 22 C 3.534077 2.981572 3.458538 4.389013 3.650122 23 H 4.077945 3.484905 4.261113 5.136548 3.841533 6 7 8 9 10 6 C 0.000000 7 H 1.121248 0.000000 8 C 1.548644 2.217805 0.000000 9 H 2.217804 2.364301 1.121247 0.000000 10 C 1.535802 2.184287 2.520554 3.296916 0.000000 11 H 2.191854 2.527286 3.501388 4.215398 1.118132 12 C 2.520554 3.296866 1.535801 2.184290 2.579356 13 H 3.501389 4.215344 2.191854 2.527261 3.696996 14 C 2.463452 2.706814 2.903878 3.306984 1.536858 15 H 3.445314 3.721109 3.928812 4.392078 2.175006 16 H 2.694116 2.450915 3.291174 3.385713 2.182342 17 C 2.903835 3.306861 2.463458 2.706868 2.509764 18 H 3.928795 4.391969 3.445317 3.721139 3.266336 19 H 3.291070 3.385505 2.694100 2.450951 3.273219 20 C 2.468120 3.445169 2.858804 3.878997 1.502725 21 H 3.309822 4.249103 3.876700 4.926927 2.254455 22 C 2.858832 3.878995 2.468102 3.445160 2.392626 23 H 3.876735 4.926932 3.309801 4.249077 3.445025 11 12 13 14 15 11 H 0.000000 12 C 3.696996 0.000000 13 H 4.814209 1.118132 0.000000 14 C 2.205391 2.509769 3.494555 0.000000 15 H 2.517616 3.266307 4.173906 1.119308 0.000000 16 H 2.544359 3.273257 4.193093 1.119288 1.806971 17 C 3.494553 1.536857 2.205390 1.526348 2.183305 18 H 4.173942 2.175005 2.517596 2.183304 2.302206 19 H 4.193054 2.182339 2.544372 2.185091 2.928690 20 C 2.186715 2.392623 3.354351 2.449802 2.731077 21 H 2.469628 3.445023 4.331744 3.286709 3.294426 22 C 3.354353 1.502724 2.186715 2.837748 3.248489 23 H 4.331745 2.254455 2.469629 3.849395 4.112123 16 17 18 19 20 16 H 0.000000 17 C 2.185092 0.000000 18 H 2.928661 1.119308 0.000000 19 H 2.307351 1.119288 1.806971 0.000000 20 C 3.429078 2.837762 3.248554 3.854799 0.000000 21 H 4.232300 3.849415 4.112204 4.897190 1.093699 22 C 3.854806 2.449811 2.731117 3.429082 1.343929 23 H 4.897191 3.286720 3.294466 4.232315 2.175249 21 22 23 21 H 0.000000 22 C 2.175248 0.000000 23 H 2.630743 1.093699 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): 1.3074282 0.8813389 0.6591070 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 473.1294317582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000465 0.000000 0.000135 Rot= 1.000000 -0.000001 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170294290 A.U. after 12 cycles NFock= 11 Conv=0.28D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.61D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.00D-08 Max=9.95D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=1.03D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000042653 0.000000014 -0.000040672 2 6 -0.000052165 0.000031408 0.000013802 3 6 -0.000051837 -0.000030443 0.000013989 4 8 0.000005808 0.000056076 -0.000050159 5 8 0.000006049 -0.000056744 -0.000051504 6 6 -0.000020583 0.000000797 0.000043003 7 1 -0.000002295 0.000000189 0.000003690 8 6 -0.000020770 -0.000000653 0.000043066 9 1 -0.000002286 -0.000000182 0.000003724 10 6 0.000027100 0.000016505 0.000032519 11 1 0.000001434 0.000002574 0.000001814 12 6 0.000026975 -0.000016645 0.000033010 13 1 0.000001441 -0.000002598 0.000001897 14 6 -0.000012028 -0.000010003 -0.000004285 15 1 -0.000017270 0.000004700 -0.000012922 16 1 -0.000004062 0.000004707 0.000018992 17 6 -0.000012060 0.000010153 -0.000003918 18 1 -0.000017067 -0.000004597 -0.000012724 19 1 -0.000004015 -0.000004589 0.000018879 20 6 0.000045002 -0.000018382 0.000000561 21 1 0.000007570 0.000013495 -0.000026845 22 6 0.000044866 0.000017735 0.000000811 23 1 0.000007540 -0.000013516 -0.000026729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056744 RMS 0.000024213 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 = 0.000000019 at pt 191 Maximum DWI gradient std dev = 0.122012273 at pt 410 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.45015 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000317 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 8 0 -2.073935 0.000051 0.208245 2 6 0 -1.386164 1.139615 -0.254380 3 6 0 -1.386289 -1.139588 -0.254410 4 8 0 -1.867255 -2.219774 0.046769 5 8 0 -1.866937 2.219862 0.046891 6 6 0 -0.207452 -0.697905 -1.049827 7 1 0 0.239064 -1.355160 -1.800413 8 6 0 -0.207502 0.697704 -1.049899 9 1 0 0.239029 1.355317 -1.800175 10 6 0 1.397941 -1.361186 0.298994 11 1 0 1.238289 -2.445520 0.182177 12 6 0 1.398130 1.361221 0.298613 13 1 0 1.238429 2.445519 0.181638 14 6 0 2.483447 -0.761606 -0.526689 15 1 0 3.460763 -1.128278 -0.102752 16 1 0 2.431231 -1.145526 -1.579905 17 6 0 2.483343 0.761252 -0.527201 18 1 0 3.460826 1.128416 -0.104088 19 1 0 2.430532 1.144370 -1.580687 20 6 0 0.928980 -0.703226 1.421472 21 1 0 0.419161 -1.251329 2.228644 22 6 0 0.929072 0.703556 1.421259 23 1 0 0.419205 1.251915 2.228229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409134 0.000000 3 C 1.409142 2.279203 0.000000 4 O 2.235265 3.406998 1.220180 0.000000 5 O 2.235274 1.220180 3.407009 4.439636 0.000000 6 C 2.356617 2.323485 1.489103 2.504706 3.531295 7 H 3.349816 3.354920 2.253524 2.931931 4.541867 8 C 2.356527 1.489087 2.323356 3.531167 2.504723 9 H 3.349672 2.253278 3.354937 4.541906 2.931584 10 C 3.730298 3.783051 2.847332 3.385602 4.852514 11 H 4.117319 4.464474 2.963861 3.116681 5.605936 12 C 3.730440 2.847315 3.783235 4.852802 3.385453 13 H 4.117375 2.963779 4.464557 5.606106 3.116468 14 C 4.678672 4.320032 3.897674 4.624253 5.305090 15 H 5.657095 5.353413 4.849437 5.440726 6.294189 16 H 4.980597 4.642348 4.041093 4.719858 5.696187 17 C 4.678577 3.897521 4.319914 5.305059 4.624074 18 H 5.657238 4.849333 5.353593 6.294567 5.440506 19 H 4.979956 4.040580 4.641508 5.695353 4.719527 20 C 3.314214 3.400652 2.891273 3.465351 4.272127 21 H 3.444342 3.891173 3.072083 3.305475 4.694195 22 C 3.314268 2.891061 3.400873 4.272531 3.464930 23 H 3.444306 3.071696 3.891348 4.694602 3.304784 6 7 8 9 10 6 C 0.000000 7 H 1.093041 0.000000 8 C 1.395609 2.230906 0.000000 9 H 2.231164 2.710477 1.093051 0.000000 10 C 2.199215 2.398029 2.938705 3.623394 0.000000 11 H 2.581115 2.473458 3.672625 4.401659 1.102232 12 C 2.938739 3.623268 2.199271 2.397596 2.722407 13 H 3.672628 4.401411 2.581135 2.472838 3.811853 14 C 2.742019 2.648005 3.105565 3.337745 1.489823 15 H 3.812869 3.648681 4.205646 4.407841 2.114445 16 H 2.728368 2.213180 3.262102 3.332940 2.155101 17 C 3.105262 3.337222 2.741878 2.647702 2.522982 18 H 4.205489 4.407427 3.812702 3.648037 3.258233 19 H 3.261097 3.331435 2.727722 2.212547 3.298068 20 C 2.720078 3.358800 3.059717 3.884925 1.383037 21 H 3.383385 4.034417 3.865266 4.801921 2.166478 22 C 3.059746 3.885047 2.720010 3.358362 2.396346 23 H 3.865249 4.802004 3.383198 4.033757 3.392369 11 12 13 14 15 11 H 0.000000 12 C 3.811873 0.000000 13 H 4.891039 1.102221 0.000000 14 C 2.210990 2.522980 3.512470 0.000000 15 H 2.599173 3.257783 4.218018 1.126640 0.000000 16 H 2.493597 3.298471 4.173897 1.122223 1.800616 17 C 3.512372 1.489838 2.211113 1.522857 2.169293 18 H 4.218369 2.114493 2.599125 2.169341 2.256694 19 H 4.173301 2.155144 2.493971 2.178636 2.900103 20 C 2.160350 2.396425 3.398167 2.493011 2.985607 21 H 2.507008 3.392465 4.304431 3.477494 3.834304 22 C 3.398178 1.383066 2.160278 2.890896 3.476734 23 H 4.304445 2.166485 2.506861 3.988099 4.511082 16 17 18 19 20 16 H 0.000000 17 C 2.178693 0.000000 18 H 2.899813 1.126635 0.000000 19 H 2.289896 1.122230 1.800584 0.000000 20 C 3.385358 2.891031 3.477425 3.831609 0.000000 21 H 4.308674 3.988234 4.511824 4.929096 1.100845 22 C 3.831784 2.493107 2.986129 3.385318 1.406781 23 H 4.929285 3.477615 3.834894 4.308693 2.175616 21 22 23 21 H 0.000000 22 C 2.175650 0.000000 23 H 2.503245 1.100846 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): 1.2557418 0.8559293 0.6498151 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 468.4183597411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= -0.005950 0.000004 -0.004586 Rot= 0.999999 0.000002 0.001513 -0.000001 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.522449401312E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9989 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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.71D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.57D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.61D-06 Max=7.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.47D-07 Max=3.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=5.31D-08 Max=7.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.29D-08 Max=1.87D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.10D-09 Max=4.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000594315 -0.000007507 0.001072328 2 6 -0.000872053 0.000012547 0.000140787 3 6 -0.000862535 -0.000044871 0.000142088 4 8 0.000237739 -0.000123742 0.000108474 5 8 0.000239413 0.000123016 0.000106391 6 6 -0.005600584 0.001754111 -0.006425092 7 1 0.000402764 0.000023090 0.000839923 8 6 -0.005568183 -0.001674813 -0.006404463 9 1 0.000400519 -0.000061246 0.000812081 10 6 0.006341261 -0.002306538 0.005841380 11 1 0.000248154 -0.000037312 0.000112920 12 6 0.006323952 0.002260912 0.005873337 13 1 0.000263135 0.000043390 0.000103052 14 6 -0.000208776 -0.000010307 0.000149799 15 1 0.000109640 0.000076911 -0.000229205 16 1 -0.000219301 -0.000026498 0.000050969 17 6 -0.000217097 0.000024365 0.000152552 18 1 0.000108926 -0.000082735 -0.000224425 19 1 -0.000220376 0.000035059 0.000055189 20 6 0.000249809 -0.001896864 -0.000855075 21 1 -0.000414474 0.000145727 -0.000275390 22 6 0.000259693 0.001914847 -0.000875472 23 1 -0.000407310 -0.000141542 -0.000272149 ------------------------------------------------------------------- Cartesian Forces: Max 0.006425092 RMS 0.002169198 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 = 0.000010401 at pt 1 Maximum DWI gradient std dev = 0.040329937 at pt 18 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.25878 # 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 8 0 -2.074851 0.000041 0.210030 2 6 0 -1.387969 1.139535 -0.254370 3 6 0 -1.388079 -1.139526 -0.254391 4 8 0 -1.866943 -2.220086 0.047030 5 8 0 -1.866624 2.220162 0.047149 6 6 0 -0.219641 -0.692838 -1.062695 7 1 0 0.252356 -1.360666 -1.787097 8 6 0 -0.219641 0.692713 -1.062758 9 1 0 0.252279 1.360488 -1.787241 10 6 0 1.411053 -1.365616 0.311880 11 1 0 1.244698 -2.447657 0.185618 12 6 0 1.411227 1.365620 0.311501 13 1 0 1.245013 2.447658 0.185011 14 6 0 2.483167 -0.761562 -0.526415 15 1 0 3.464152 -1.126701 -0.108557 16 1 0 2.425855 -1.145986 -1.579033 17 6 0 2.483060 0.761214 -0.526905 18 1 0 3.464202 1.126769 -0.109789 19 1 0 2.425184 1.144949 -1.579747 20 6 0 0.929741 -0.707471 1.419080 21 1 0 0.408042 -1.248766 2.223262 22 6 0 0.929845 0.707816 1.418872 23 1 0 0.408220 1.249406 2.222904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409228 0.000000 3 C 1.409240 2.279061 0.000000 4 O 2.235790 3.406950 1.219744 0.000000 5 O 2.235806 1.219746 3.406969 4.440248 0.000000 6 C 2.354084 2.318614 1.489339 2.505510 3.525603 7 H 3.354986 3.360196 2.255907 2.931562 4.547182 8 C 2.354058 1.489339 2.318578 3.525568 2.505503 9 H 3.354913 2.255865 3.360130 4.547105 2.931514 10 C 3.745253 3.798808 2.864773 3.397871 4.865291 11 H 4.124467 4.471294 2.972596 3.123028 5.611420 12 C 3.745376 2.864754 3.798961 4.865555 3.397710 13 H 4.124676 2.972681 4.471481 5.611697 3.122987 14 C 4.679521 4.321327 3.899154 4.623807 5.304747 15 H 5.661414 5.357253 4.854439 5.444288 6.296262 16 H 4.976995 4.639352 4.037426 4.714434 5.692170 17 C 4.679425 3.899008 4.321203 5.304723 4.623616 18 H 5.661529 4.854341 5.357391 6.296597 5.444065 19 H 4.976387 4.036928 4.638574 5.691416 4.714073 20 C 3.315109 3.403475 2.891274 3.462941 4.274680 21 H 3.431820 3.881791 3.062149 3.294694 4.684340 22 C 3.315184 2.891087 3.403712 4.275112 3.462522 23 H 3.431941 3.061904 3.882098 4.684887 3.294116 6 7 8 9 10 6 C 0.000000 7 H 1.092489 0.000000 8 C 1.385551 2.227961 0.000000 9 H 2.227964 2.721154 1.092478 0.000000 10 C 2.236347 2.397563 2.964036 3.630525 0.000000 11 H 2.604220 2.461279 3.683022 4.402163 1.102011 12 C 2.964016 3.630389 2.236318 2.397478 2.731236 13 H 3.683028 4.402035 2.604222 2.461146 3.818995 14 C 2.756354 2.631494 3.115726 3.327106 1.488975 15 H 3.830006 3.631511 4.217950 4.395477 2.109280 16 H 2.733240 2.193964 3.262822 3.324184 2.157223 17 C 3.115435 3.326635 2.756161 2.631342 2.525107 18 H 4.217784 4.395071 3.829785 3.631104 3.256564 19 H 3.261887 3.322993 2.732562 2.193405 3.302976 20 C 2.735049 3.341419 3.072639 3.875036 1.375030 21 H 3.391247 4.014940 3.867978 4.787129 2.161728 22 C 3.072674 3.875028 2.734965 3.341293 2.399190 23 H 3.868033 4.787158 3.391120 4.014713 3.390579 11 12 13 14 15 11 H 0.000000 12 C 3.818987 0.000000 13 H 4.895315 1.102014 0.000000 14 C 2.209913 2.525086 3.512584 0.000000 15 H 2.599508 3.256166 4.217441 1.127060 0.000000 16 H 2.490677 3.303294 4.173790 1.122083 1.800203 17 C 3.512561 1.488978 2.209905 1.522776 2.168360 18 H 4.217818 2.109322 2.599318 2.168364 2.253471 19 H 4.173354 2.157225 2.490828 2.178911 2.899009 20 C 2.156125 2.399222 3.402523 2.490183 2.988757 21 H 2.507853 3.390608 4.303317 3.479114 3.846048 22 C 3.402508 1.375029 2.156106 2.890678 3.481552 23 H 4.303314 2.161710 2.507795 3.988503 4.518884 16 17 18 19 20 16 H 0.000000 17 C 2.178912 0.000000 18 H 2.898665 1.127056 0.000000 19 H 2.290935 1.122087 1.800185 0.000000 20 C 3.379250 2.890795 3.482150 3.828939 0.000000 21 H 4.305761 3.988626 4.519558 4.925608 1.100854 22 C 3.829107 2.490256 2.989195 3.379177 1.415287 23 H 4.925797 3.479187 3.846494 4.305718 2.178873 21 22 23 21 H 0.000000 22 C 2.178884 0.000000 23 H 2.498172 1.100854 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): 1.2531072 0.8534521 0.6485315 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 468.1589437803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000133 -0.000002 0.000114 Rot= 1.000000 0.000001 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.540898159192E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9989 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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=5.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.99D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.76D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.23D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000975912 -0.000002072 0.001969929 2 6 -0.001591088 -0.000073148 -0.000115038 3 6 -0.001590072 0.000072363 -0.000110394 4 8 0.000366277 -0.000317756 0.000310489 5 8 0.000363975 0.000312863 0.000309086 6 6 -0.009028270 0.002644782 -0.010082762 7 1 0.000614722 -0.000101099 0.001023887 8 6 -0.009024756 -0.002641399 -0.010079498 9 1 0.000617736 0.000105282 0.001015083 10 6 0.010124277 -0.003586805 0.009283764 11 1 0.000493066 -0.000150005 0.000304275 12 6 0.010121946 0.003585010 0.009277642 13 1 0.000494164 0.000150252 0.000304129 14 6 -0.000051005 -0.000007456 0.000340782 15 1 0.000231119 0.000117846 -0.000422326 16 1 -0.000377012 -0.000030027 0.000080017 17 6 -0.000049057 0.000005555 0.000349941 18 1 0.000230747 -0.000118977 -0.000419370 19 1 -0.000375122 0.000031484 0.000081426 20 6 0.000370453 -0.002574194 -0.001321041 21 1 -0.000672281 0.000196899 -0.000392492 22 6 0.000376224 0.002576290 -0.001317314 23 1 -0.000670131 -0.000195688 -0.000390213 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124277 RMS 0.003440219 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 = 0.000012839 at pt 14 Maximum DWI gradient std dev = 0.023133265 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 0.51748 # 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 8 0 -2.075829 0.000040 0.212147 2 6 0 -1.390276 1.139388 -0.254771 3 6 0 -1.390386 -1.139380 -0.254787 4 8 0 -1.866588 -2.220457 0.047423 5 8 0 -1.866272 2.220530 0.047539 6 6 0 -0.231892 -0.688836 -1.075897 7 1 0 0.263461 -1.365564 -1.775271 8 6 0 -0.231888 0.688717 -1.075962 9 1 0 0.263384 1.365389 -1.775449 10 6 0 1.424506 -1.370241 0.324424 11 1 0 1.253550 -2.450565 0.191249 12 6 0 1.424678 1.370244 0.324039 13 1 0 1.253875 2.450567 0.190641 14 6 0 2.483301 -0.761554 -0.525902 15 1 0 3.468499 -1.125002 -0.115601 16 1 0 2.419632 -1.146315 -1.577949 17 6 0 2.483197 0.761204 -0.526381 18 1 0 3.468540 1.125053 -0.116796 19 1 0 2.418987 1.145294 -1.578644 20 6 0 0.930288 -0.710999 1.417173 21 1 0 0.397060 -1.246233 2.217860 22 6 0 0.930399 0.711346 1.416969 23 1 0 0.397269 1.246881 2.217522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409294 0.000000 3 C 1.409304 2.278768 0.000000 4 O 2.236409 3.406869 1.219355 0.000000 5 O 2.236423 1.219357 3.406885 4.440988 0.000000 6 C 2.352384 2.314845 1.489738 2.505981 3.521039 7 H 3.359610 3.364752 2.257928 2.930898 4.551755 8 C 2.352365 1.489739 2.314819 3.521013 2.505976 9 H 3.359558 2.257904 3.364704 4.551695 2.930868 10 C 3.760668 3.815326 2.883124 3.410410 4.878476 11 H 4.134086 4.480683 2.984720 3.131916 5.618992 12 C 3.760788 2.883103 3.815474 4.878738 3.410247 13 H 4.134305 2.984815 4.480875 5.619277 3.131886 14 C 4.680855 4.323389 3.901501 4.623704 5.304757 15 H 5.666807 5.362325 4.860899 5.448830 6.299125 16 H 4.972700 4.635800 4.033242 4.708216 5.687427 17 C 4.680760 3.901358 4.323266 5.304733 4.623515 18 H 5.666912 4.860796 5.362450 6.299445 5.448605 19 H 4.972113 4.032761 4.635046 5.686697 4.707870 20 C 3.315780 3.406515 2.892143 3.460809 4.276740 21 H 3.419248 3.872940 3.052927 3.283902 4.674549 22 C 3.315865 2.891967 3.406758 4.277180 3.460396 23 H 3.419409 3.052721 3.873276 4.675128 3.283357 6 7 8 9 10 6 C 0.000000 7 H 1.091998 0.000000 8 C 1.377553 2.225865 0.000000 9 H 2.225872 2.730953 1.091998 0.000000 10 C 2.273515 2.399327 2.990658 3.638866 0.000000 11 H 2.629808 2.454527 3.696950 4.405659 1.101844 12 C 2.990628 3.638706 2.273476 2.399266 2.740486 13 H 3.696955 4.405518 2.629808 2.454423 3.826956 14 C 2.771291 2.617908 3.126996 3.318627 1.488154 15 H 3.847766 3.617270 4.231398 4.385192 2.105153 16 H 2.737138 2.176254 3.263417 3.316183 2.158574 17 C 3.126706 3.318147 2.771097 2.617781 2.527401 18 H 4.231226 4.384775 3.847539 3.616894 3.255648 19 H 3.262506 3.315021 2.736474 2.175729 3.307352 20 C 2.750737 3.326381 3.086354 3.866391 1.368559 21 H 3.399281 3.997147 3.871546 4.773358 2.157805 22 C 3.086392 3.866363 2.750660 3.326292 2.402250 23 H 3.871622 4.773381 3.399179 3.996972 3.389449 11 12 13 14 15 11 H 0.000000 12 C 3.826944 0.000000 13 H 4.901132 1.101846 0.000000 14 C 2.208925 2.527380 3.513210 0.000000 15 H 2.599475 3.255264 4.216994 1.127411 0.000000 16 H 2.488147 3.307652 4.174261 1.122006 1.799732 17 C 3.513187 1.488156 2.208914 1.522758 2.167334 18 H 4.217359 2.105191 2.599278 2.167337 2.250056 19 H 4.173843 2.158577 2.488290 2.179099 2.897622 20 C 2.152552 2.402277 3.406551 2.487961 2.993879 21 H 2.508215 3.389470 4.302334 3.480739 3.859206 22 C 3.406538 1.368559 2.152535 2.890621 3.487534 23 H 4.302337 2.157791 2.508163 3.988949 4.527885 16 17 18 19 20 16 H 0.000000 17 C 2.179097 0.000000 18 H 2.897290 1.127408 0.000000 19 H 2.291609 1.122009 1.799714 0.000000 20 C 3.373189 2.890729 3.488105 3.825829 0.000000 21 H 4.302202 3.989064 4.528532 4.921486 1.100866 22 C 3.825997 2.488027 2.994286 3.373114 1.422345 23 H 4.921680 3.480802 3.859610 4.302155 2.181275 21 22 23 21 H 0.000000 22 C 2.181282 0.000000 23 H 2.493114 1.100868 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): 1.2501535 0.8506967 0.6471119 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 467.8551658297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000141 0.000000 0.000113 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.565053419024E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9988 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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.97D-06 Max=4.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.11D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.67D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.96D-08 Max=2.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.36D-09 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001170170 -0.000000928 0.002701424 2 6 -0.002295516 -0.000168748 -0.000580594 3 6 -0.002294925 0.000168441 -0.000576495 4 8 0.000449512 -0.000465108 0.000539352 5 8 0.000446723 0.000461268 0.000537847 6 6 -0.010514735 0.002393083 -0.011789240 7 1 0.000570963 -0.000146518 0.000968307 8 6 -0.010512102 -0.002388491 -0.011790082 9 1 0.000570895 0.000146605 0.000966654 10 6 0.011928875 -0.004200445 0.010499098 11 1 0.000772155 -0.000249580 0.000505037 12 6 0.011927233 0.004200000 0.010494437 13 1 0.000772715 0.000249654 0.000504770 14 6 0.000340433 -0.000027494 0.000597745 15 1 0.000338608 0.000140388 -0.000582458 16 1 -0.000500794 -0.000018315 0.000106576 17 6 0.000342834 0.000025493 0.000606290 18 1 0.000338161 -0.000141635 -0.000579902 19 1 -0.000499019 0.000019372 0.000107848 20 6 0.000258148 -0.002437202 -0.001187319 21 1 -0.000767776 0.000207105 -0.000432936 22 6 0.000263691 0.002439572 -0.001184754 23 1 -0.000765910 -0.000206516 -0.000431604 ------------------------------------------------------------------- Cartesian Forces: Max 0.011928875 RMS 0.003984266 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 = 0.000009568 at pt 45 Maximum DWI gradient std dev = 0.014312466 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 0.77618 # 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 8 0 -2.076834 0.000039 0.214654 2 6 0 -1.393180 1.139169 -0.255727 3 6 0 -1.393289 -1.139161 -0.255739 4 8 0 -1.866202 -2.220896 0.047978 5 8 0 -1.865888 2.220966 0.048093 6 6 0 -0.244154 -0.685826 -1.089310 7 1 0 0.271872 -1.369887 -1.765520 8 6 0 -0.244148 0.685712 -1.089375 9 1 0 0.271794 1.369713 -1.765712 10 6 0 1.438220 -1.374928 0.336582 11 1 0 1.265429 -2.454300 0.199183 12 6 0 1.438390 1.374931 0.336192 13 1 0 1.265760 2.454303 0.198571 14 6 0 2.483940 -0.761569 -0.525127 15 1 0 3.473864 -1.123276 -0.124010 16 1 0 2.412433 -1.146421 -1.576633 17 6 0 2.483838 0.761218 -0.525597 18 1 0 3.473899 1.123309 -0.125173 19 1 0 2.411810 1.145413 -1.577310 20 6 0 0.930595 -0.713813 1.415749 21 1 0 0.386406 -1.243844 2.212547 22 6 0 0.930713 0.714164 1.415548 23 1 0 0.386638 1.244498 2.212223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409347 0.000000 3 C 1.409354 2.278330 0.000000 4 O 2.237119 3.406762 1.219033 0.000000 5 O 2.237132 1.219034 3.406775 4.441862 0.000000 6 C 2.351478 2.312082 1.490256 2.506173 3.517548 7 H 3.363660 3.368566 2.259521 2.929906 4.555594 8 C 2.351463 1.490257 2.312062 3.517527 2.506169 9 H 3.363616 2.259500 3.368526 4.555543 2.929881 10 C 3.776375 3.832537 2.902391 3.423180 4.891913 11 H 4.146654 4.493124 3.000888 3.143955 5.629040 12 C 3.776493 2.902368 3.832681 4.892174 3.423015 13 H 4.146879 3.000987 4.493319 5.629329 3.143932 14 C 4.682732 4.326365 3.904875 4.624047 5.305195 15 H 5.673339 5.368810 4.868961 5.454416 6.302898 16 H 4.967554 4.631566 4.028440 4.701124 5.681818 17 C 4.682638 3.904734 4.326243 5.305171 4.623863 18 H 5.673434 4.868855 5.368923 6.303203 5.454190 19 H 4.966985 4.027973 4.630832 5.681108 4.700793 20 C 3.316149 3.409884 2.893999 3.458926 4.278286 21 H 3.406812 3.864978 3.044784 3.273260 4.665040 22 C 3.316241 2.893832 3.410131 4.278733 3.458520 23 H 3.407001 3.044606 3.865334 4.665641 3.272739 6 7 8 9 10 6 C 0.000000 7 H 1.091551 0.000000 8 C 1.371537 2.224620 0.000000 9 H 2.224626 2.739600 1.091552 0.000000 10 C 2.310501 2.404002 3.018270 3.648732 0.000000 11 H 2.658300 2.454213 3.714684 4.412618 1.101716 12 C 3.018233 3.648560 2.310455 2.403950 2.749859 13 H 3.714685 4.412470 2.658297 2.454121 3.835596 14 C 2.786850 2.608039 3.139341 3.312854 1.487374 15 H 3.866112 3.606677 4.245936 4.377605 2.102218 16 H 2.739906 2.160466 3.263671 3.308929 2.159097 17 C 3.139052 3.312372 2.786657 2.607929 2.529780 18 H 4.245756 4.377184 3.865883 3.606322 3.255518 19 H 3.262779 3.307793 2.739255 2.159971 3.311039 20 C 2.766973 3.314335 3.100699 3.859636 1.363582 21 H 3.407528 3.981711 3.876012 4.761340 2.154702 22 C 3.100741 3.859602 2.766902 3.314262 2.405418 23 H 3.876103 4.761368 3.407446 3.981562 3.388990 11 12 13 14 15 11 H 0.000000 12 C 3.835583 0.000000 13 H 4.908603 1.101719 0.000000 14 C 2.207879 2.529759 3.514190 0.000000 15 H 2.598704 3.255146 4.216497 1.127686 0.000000 16 H 2.485897 3.311326 4.175095 1.122002 1.799246 17 C 3.514168 1.487376 2.207866 1.522787 2.166273 18 H 4.216851 2.102253 2.598505 2.166276 2.246586 19 H 4.174692 2.159101 2.486036 2.179191 2.896030 20 C 2.149754 2.405442 3.410398 2.486395 3.001122 21 H 2.508290 3.389006 4.301819 3.482398 3.873814 22 C 3.410387 1.363583 2.149738 2.890765 3.494859 23 H 4.301827 2.154690 2.508242 3.989495 4.538205 16 17 18 19 20 16 H 0.000000 17 C 2.179188 0.000000 18 H 2.895708 1.127683 0.000000 19 H 2.291834 1.122005 1.799228 0.000000 20 C 3.367097 2.890866 3.495404 3.822188 0.000000 21 H 4.297925 3.989602 4.538828 4.916689 1.100891 22 C 3.822357 2.486455 3.001502 3.367020 1.427977 23 H 4.916887 3.482452 3.874182 4.297872 2.182944 21 22 23 21 H 0.000000 22 C 2.182950 0.000000 23 H 2.488342 1.100893 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): 1.2469183 0.8476523 0.6455574 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 467.5057506073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000155 0.000000 0.000101 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.591098296392E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=5.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=7.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.70D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=8.02D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001192974 -0.000000522 0.003205094 2 6 -0.002870489 -0.000235293 -0.001135177 3 6 -0.002869811 0.000235282 -0.001131852 4 8 0.000481940 -0.000550448 0.000758019 5 8 0.000478983 0.000547335 0.000756329 6 6 -0.010734205 0.001797818 -0.012062985 7 1 0.000394474 -0.000146078 0.000767156 8 6 -0.010733577 -0.001795023 -0.012063688 9 1 0.000394615 0.000146442 0.000766491 10 6 0.012292178 -0.004192064 0.010432965 11 1 0.001013799 -0.000319497 0.000688167 12 6 0.012291615 0.004192383 0.010429129 13 1 0.001014104 0.000319539 0.000687830 14 6 0.000835212 -0.000044622 0.000835159 15 1 0.000412170 0.000138357 -0.000692188 16 1 -0.000577281 0.000002890 0.000129518 17 6 0.000837620 0.000042551 0.000843055 18 1 0.000411754 -0.000139616 -0.000689926 19 1 -0.000575653 -0.000002027 0.000130719 20 6 0.000096393 -0.001966161 -0.000904838 21 1 -0.000751733 0.000191082 -0.000423714 22 6 0.000101162 0.001968297 -0.000902626 23 1 -0.000750296 -0.000190627 -0.000422637 ------------------------------------------------------------------- Cartesian Forces: Max 0.012292178 RMS 0.004058404 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 = 0.000006054 at pt 45 Maximum DWI gradient std dev = 0.010464926 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 1.03488 # 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 8 0 -2.077827 0.000039 0.217534 2 6 0 -1.396703 1.138894 -0.257317 3 6 0 -1.396811 -1.138885 -0.257325 4 8 0 -1.865801 -2.221386 0.048712 5 8 0 -1.865489 2.221453 0.048826 6 6 0 -0.256376 -0.683610 -1.102752 7 1 0 0.277369 -1.373604 -1.758228 8 6 0 -0.256369 0.683498 -1.102818 9 1 0 0.277292 1.373434 -1.758426 10 6 0 1.452049 -1.379468 0.348358 11 1 0 1.280395 -2.458742 0.209470 12 6 0 1.452218 1.379471 0.347965 13 1 0 1.280729 2.458745 0.208853 14 6 0 2.485152 -0.761597 -0.524087 15 1 0 3.480139 -1.121702 -0.133658 16 1 0 2.404353 -1.146253 -1.575060 17 6 0 2.485054 0.761243 -0.524549 18 1 0 3.480167 1.121718 -0.134793 19 1 0 2.403752 1.145255 -1.575721 20 6 0 0.930701 -0.716007 1.414693 21 1 0 0.376335 -1.241677 2.207409 22 6 0 0.930824 0.716360 1.414495 23 1 0 0.376585 1.242337 2.207097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409398 0.000000 3 C 1.409405 2.277779 0.000000 4 O 2.237897 3.406638 1.218777 0.000000 5 O 2.237908 1.218778 3.406650 4.442839 0.000000 6 C 2.351216 2.310114 1.490844 2.506167 3.514935 7 H 3.367117 3.371631 2.260682 2.928642 4.558698 8 C 2.351203 1.490845 2.310097 3.514918 2.506164 9 H 3.367078 2.260663 3.371597 4.558653 2.928619 10 C 3.792120 3.850243 2.922454 3.436093 4.905345 11 H 4.162130 4.508628 3.021151 3.159229 5.641509 12 C 3.792238 2.922430 3.850385 4.905606 3.435928 13 H 4.162357 3.021253 4.508824 5.641802 3.159210 14 C 4.685175 4.330338 3.909367 4.624918 5.306119 15 H 5.680900 5.376725 4.878548 5.460919 6.307593 16 H 4.961584 4.626702 4.023100 4.693268 5.675386 17 C 4.685083 3.909229 4.330216 5.306094 4.624738 18 H 5.680986 4.878440 5.376826 6.307883 5.460694 19 H 4.961032 4.022647 4.625986 5.674692 4.692950 20 C 3.316196 3.413662 2.896858 3.457237 4.279363 21 H 3.394756 3.858193 3.038014 3.262970 4.656020 22 C 3.316294 2.896700 3.413913 4.279816 3.456837 23 H 3.394967 3.037859 3.858566 4.656640 3.262469 6 7 8 9 10 6 C 0.000000 7 H 1.091157 0.000000 8 C 1.367108 2.223985 0.000000 9 H 2.223991 2.747038 1.091158 0.000000 10 C 2.347052 2.411973 3.046380 3.660199 0.000000 11 H 2.689737 2.460777 3.735963 4.423166 1.101630 12 C 3.046338 3.660020 2.347003 2.411922 2.758939 13 H 3.735960 4.423013 2.689731 2.460685 3.844566 14 C 2.803018 2.602299 3.152645 3.310074 1.486684 15 H 3.884921 3.600058 4.261398 4.373077 2.100460 16 H 2.741640 2.146928 3.263502 3.302549 2.158892 17 C 3.152357 3.309594 2.802827 2.602199 2.532135 18 H 4.261210 4.372653 3.884690 3.599716 3.256168 19 H 3.262626 3.301434 2.741004 2.146457 3.313917 20 C 2.783475 3.305557 3.115384 3.855047 1.359799 21 H 3.415981 3.969065 3.881265 4.751468 2.152258 22 C 3.115428 3.855013 2.783410 3.305491 2.408488 23 H 3.881367 4.751505 3.415915 3.968932 3.389010 11 12 13 14 15 11 H 0.000000 12 C 3.844553 0.000000 13 H 4.917487 1.101632 0.000000 14 C 2.206773 2.532114 3.515457 0.000000 15 H 2.596976 3.255808 4.215960 1.127878 0.000000 16 H 2.484041 3.314192 4.176229 1.122066 1.798766 17 C 3.515436 1.486686 2.206760 1.522840 2.165288 18 H 4.216302 2.100492 2.596779 2.165290 2.243420 19 H 4.175839 2.158897 2.484178 2.179139 2.894348 20 C 2.147550 2.408510 3.414034 2.485411 3.010251 21 H 2.508054 3.389023 4.301776 3.484058 3.889549 22 C 3.414024 1.359799 2.147536 2.891089 3.503464 23 H 4.301787 2.152247 2.508009 3.990135 4.549710 16 17 18 19 20 16 H 0.000000 17 C 2.179135 0.000000 18 H 2.894035 1.127875 0.000000 19 H 2.291508 1.122069 1.798749 0.000000 20 C 3.360861 2.891183 3.503986 3.817951 0.000000 21 H 4.292905 3.990235 4.550310 4.911205 1.100931 22 C 3.818122 2.485464 3.010608 3.360782 1.432368 23 H 4.911407 3.484104 3.889887 4.292848 2.184047 21 22 23 21 H 0.000000 22 C 2.184051 0.000000 23 H 2.484013 1.100932 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): 1.2435073 0.8443423 0.6438851 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 467.1176560064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000172 0.000000 0.000088 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.616790866901E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.90D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.39D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.27D-07 Max=8.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.68D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.46D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.19D-09 Max=4.18D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001102340 -0.000000408 0.003460013 2 6 -0.003269912 -0.000262626 -0.001639909 3 6 -0.003269063 0.000262720 -0.001637264 4 8 0.000463528 -0.000571277 0.000933261 5 8 0.000460549 0.000568680 0.000931365 6 6 -0.010269359 0.001242918 -0.011479855 7 1 0.000189190 -0.000125936 0.000519598 8 6 -0.010269419 -0.001240792 -0.011480336 9 1 0.000189351 0.000126280 0.000519384 10 6 0.011809108 -0.003782748 0.009730569 11 1 0.001185319 -0.000349312 0.000822832 12 6 0.011809177 0.003783368 0.009727505 13 1 0.001185549 0.000349343 0.000822458 14 6 0.001311664 -0.000050533 0.001013444 15 1 0.000445878 0.000116399 -0.000744716 16 1 -0.000607219 0.000026159 0.000148588 17 6 0.001314073 0.000048457 0.001020721 18 1 0.000445519 -0.000117653 -0.000742715 19 1 -0.000605749 -0.000025407 0.000149720 20 6 -0.000038769 -0.001458872 -0.000652680 21 1 -0.000671670 0.000161174 -0.000386107 22 6 -0.000034849 0.001460872 -0.000650653 23 1 -0.000670556 -0.000160807 -0.000385223 ------------------------------------------------------------------- Cartesian Forces: Max 0.011809177 RMS 0.003875923 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 = 0.000003422 at pt 34 Maximum DWI gradient std dev = 0.008111406 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25871 NET REACTION COORDINATE UP TO THIS POINT = 1.29359 # 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 8 0 -2.078777 0.000038 0.220723 2 6 0 -1.400826 1.138586 -0.259543 3 6 0 -1.400933 -1.138577 -0.259548 4 8 0 -1.865414 -2.221903 0.049627 5 8 0 -1.865105 2.221968 0.049739 6 6 0 -0.268538 -0.681977 -1.116071 7 1 0 0.280037 -1.376709 -1.753496 8 6 0 -0.268532 0.681868 -1.116138 9 1 0 0.279963 1.376543 -1.753695 10 6 0 1.465880 -1.383684 0.359766 11 1 0 1.298231 -2.463674 0.221932 12 6 0 1.466051 1.383688 0.359369 13 1 0 1.298568 2.463677 0.221310 14 6 0 2.486968 -0.761624 -0.522798 15 1 0 3.487130 -1.120443 -0.144270 16 1 0 2.395602 -1.145795 -1.573210 17 6 0 2.486872 0.761268 -0.523251 18 1 0 3.487152 1.120440 -0.145378 19 1 0 2.395021 1.144807 -1.573854 20 6 0 0.930655 -0.717699 1.413893 21 1 0 0.367079 -1.239796 2.202531 22 6 0 0.930781 0.718054 1.413696 23 1 0 0.367345 1.240460 2.202231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409455 0.000000 3 C 1.409461 2.277163 0.000000 4 O 2.238710 3.406510 1.218575 0.000000 5 O 2.238719 1.218576 3.406520 4.443871 0.000000 6 C 2.351410 2.308715 1.491453 2.506040 3.512981 7 H 3.370012 3.374004 2.261470 2.927211 4.561115 8 C 2.351399 1.491454 2.308701 3.512965 2.506037 9 H 3.369977 2.261452 3.373976 4.561077 2.927188 10 C 3.807705 3.868254 2.943169 3.449104 4.918568 11 H 4.180199 4.526919 3.045191 3.177544 5.656110 12 C 3.807823 2.943146 3.868394 4.918829 3.448939 13 H 4.180428 3.045293 4.527115 5.656405 3.177528 14 C 4.688174 4.335325 3.914992 4.626371 5.307557 15 H 5.689290 5.385964 4.889455 5.468138 6.313143 16 H 4.954917 4.621361 4.017392 4.684855 5.668282 17 C 4.688083 3.914857 4.335202 5.307531 4.626194 18 H 5.689367 4.889345 5.386053 6.313418 5.467915 19 H 4.954379 4.016952 4.620661 5.667603 4.684549 20 C 3.315943 3.417891 2.900663 3.455698 4.280051 21 H 3.383336 3.852790 3.032812 3.253238 4.647685 22 C 3.316048 2.900511 3.418145 4.280507 3.455303 23 H 3.383568 3.032677 3.853178 4.648319 3.252755 6 7 8 9 10 6 C 0.000000 7 H 1.090824 0.000000 8 C 1.363845 2.223712 0.000000 9 H 2.223718 2.753252 1.090825 0.000000 10 C 2.383001 2.423252 3.074570 3.673142 0.000000 11 H 2.723869 2.473969 3.760267 4.437030 1.101582 12 C 3.074523 3.672958 2.382949 2.423199 2.767372 13 H 3.760259 4.436871 2.723860 2.473875 3.853485 14 C 2.819775 2.600670 3.166781 3.310247 1.486101 15 H 3.904061 3.597322 4.277598 4.371625 2.099714 16 H 2.742580 2.135752 3.262955 3.297073 2.158095 17 C 3.166493 3.309769 2.819587 2.600578 2.534356 18 H 4.277402 4.371199 3.903829 3.596990 3.257506 19 H 3.262093 3.295978 2.741957 2.135302 3.315939 20 C 2.800010 3.299992 3.130158 3.852643 1.356903 21 H 3.424659 3.959352 3.887204 4.743895 2.150314 22 C 3.130204 3.852610 2.799950 3.299930 2.411307 23 H 3.887317 4.743940 3.424607 3.959230 3.389334 11 12 13 14 15 11 H 0.000000 12 C 3.853472 0.000000 13 H 4.927351 1.101584 0.000000 14 C 2.205604 2.534335 3.516896 0.000000 15 H 2.594157 3.257159 4.215373 1.127989 0.000000 16 H 2.482653 3.316204 4.177568 1.122185 1.798318 17 C 3.516875 1.486103 2.205592 1.522892 2.164481 18 H 4.215705 2.099743 2.593964 2.164482 2.240884 19 H 4.177191 2.158101 2.482789 2.178910 2.892709 20 C 2.145765 2.411327 3.417422 2.484917 3.020867 21 H 2.507527 3.389344 4.302165 3.485684 3.905949 22 C 3.417413 1.356903 2.145752 2.891570 3.513154 23 H 4.302178 2.150304 2.507486 3.990855 4.562125 16 17 18 19 20 16 H 0.000000 17 C 2.178906 0.000000 18 H 2.892405 1.127986 0.000000 19 H 2.290602 1.122188 1.798301 0.000000 20 C 3.354418 2.891657 3.513654 3.813125 0.000000 21 H 4.287186 3.990948 4.562702 4.905095 1.100978 22 C 3.813298 2.484965 3.021202 3.354336 1.435753 23 H 4.905303 3.485724 3.906261 4.287124 2.184761 21 22 23 21 H 0.000000 22 C 2.184765 0.000000 23 H 2.480255 1.100979 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): 1.2400273 0.8407976 0.6421144 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 466.6996588172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000190 0.000000 0.000076 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.641004193760E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.41D-07 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=3.65D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000961590 -0.000000398 0.003480367 2 6 -0.003485554 -0.000255239 -0.002002977 3 6 -0.003484585 0.000255376 -0.002000909 4 8 0.000396164 -0.000540705 0.001047596 5 8 0.000393202 0.000538502 0.001045519 6 6 -0.009506639 0.000839873 -0.010481891 7 1 0.000012876 -0.000099767 0.000291026 8 6 -0.009506878 -0.000838026 -0.010482086 9 1 0.000013049 0.000100075 0.000291023 10 6 0.010919024 -0.003187677 0.008779390 11 1 0.001276703 -0.000340825 0.000897820 12 6 0.010919438 0.003188404 0.008776998 13 1 0.001276910 0.000340853 0.000897439 14 6 0.001700162 -0.000045197 0.001121017 15 1 0.000445615 0.000084824 -0.000745341 16 1 -0.000596762 0.000045625 0.000163576 17 6 0.001702579 0.000043133 0.001127679 18 1 0.000445331 -0.000086042 -0.000743566 19 1 -0.000595437 -0.000044960 0.000164619 20 6 -0.000119413 -0.001040772 -0.000479496 21 1 -0.000564368 0.000126539 -0.000335446 22 6 -0.000116307 0.001042648 -0.000477633 23 1 -0.000563520 -0.000126242 -0.000334726 ------------------------------------------------------------------- Cartesian Forces: Max 0.010919438 RMS 0.003576941 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 = 0.000001731 at pt 34 Maximum DWI gradient std dev = 0.006342996 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.55231 # 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 8 0 -2.079674 0.000038 0.224119 2 6 0 -1.405486 1.138272 -0.262335 3 6 0 -1.405592 -1.138263 -0.262338 4 8 0 -1.865083 -2.222422 0.050705 5 8 0 -1.864777 2.222486 0.050815 6 6 0 -0.280656 -0.680750 -1.129166 7 1 0 0.280193 -1.379226 -1.751171 8 6 0 -0.280650 0.680644 -1.129233 9 1 0 0.280122 1.379065 -1.751369 10 6 0 1.479655 -1.387463 0.370824 11 1 0 1.318497 -2.468832 0.236217 12 6 0 1.479826 1.387469 0.370425 13 1 0 1.318838 2.468837 0.235589 14 6 0 2.489383 -0.761639 -0.521286 15 1 0 3.494625 -1.119588 -0.155490 16 1 0 2.386467 -1.145078 -1.571067 17 6 0 2.489291 0.761280 -0.521730 18 1 0 3.494642 1.119566 -0.156572 19 1 0 2.385905 1.144099 -1.571694 20 6 0 0.930514 -0.719003 1.413254 21 1 0 0.358796 -1.238237 2.197978 22 6 0 0.930644 0.719360 1.413060 23 1 0 0.359073 1.238905 2.197687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409519 0.000000 3 C 1.409523 2.276534 0.000000 4 O 2.239520 3.406389 1.218413 0.000000 5 O 2.239529 1.218413 3.406398 4.444908 0.000000 6 C 2.351876 2.307700 1.492042 2.505845 3.511492 7 H 3.372404 3.375787 2.261981 2.925738 4.562935 8 C 2.351866 1.492043 2.307688 3.511478 2.505843 9 H 3.372373 2.261963 3.375764 4.562903 2.925716 10 C 3.823023 3.886421 2.964396 3.462211 4.931467 11 H 4.200361 4.547509 3.072399 3.198486 5.672396 12 C 3.823141 2.964373 3.886559 4.931729 3.462048 13 H 4.200593 3.072502 4.547704 5.672693 3.198474 14 C 4.691701 4.341280 3.921699 4.628437 5.309520 15 H 5.698286 5.396335 4.901416 5.475876 6.319431 16 H 4.947767 4.615774 4.011549 4.676162 5.660747 17 C 4.691611 3.921568 4.341158 5.309494 4.628265 18 H 5.698356 4.901304 5.396412 6.319691 5.475656 19 H 4.947243 4.011122 4.615088 5.660083 4.675869 20 C 3.315463 3.422566 2.905301 3.454297 4.280449 21 H 3.372770 3.848847 3.029227 3.244232 4.640171 22 C 3.315573 2.905157 3.422823 4.280909 3.453908 23 H 3.373018 3.029110 3.849246 4.640818 3.243764 6 7 8 9 10 6 C 0.000000 7 H 1.090554 0.000000 8 C 1.361394 2.223604 0.000000 9 H 2.223611 2.758291 1.090555 0.000000 10 C 2.418286 2.437548 3.102565 3.687311 0.000000 11 H 2.760217 2.492996 3.786941 4.453654 1.101567 12 C 3.102515 3.687124 2.418233 2.437492 2.774932 13 H 3.786929 4.453491 2.760205 2.492897 3.862020 14 C 2.837107 2.602796 3.181644 3.313088 1.485620 15 H 3.923438 3.598080 4.294381 4.372999 2.099730 16 H 2.743067 2.126887 3.262206 3.292490 2.156850 17 C 3.181357 3.312612 2.836923 2.602710 2.536358 18 H 4.294176 4.372572 3.923206 3.597757 3.259373 19 H 3.261357 3.291414 2.742458 2.126456 3.317148 20 C 2.816433 3.297331 3.144864 3.852238 1.354642 21 H 3.433596 3.952447 3.893755 4.738544 2.148741 22 C 3.144912 3.852208 2.816378 3.297271 2.413788 23 H 3.893878 4.738598 3.433555 3.952332 3.389829 11 12 13 14 15 11 H 0.000000 12 C 3.862007 0.000000 13 H 4.937669 1.101569 0.000000 14 C 2.204380 2.536339 3.518381 0.000000 15 H 2.590256 3.259039 4.214710 1.128027 0.000000 16 H 2.481766 3.317406 4.179021 1.122345 1.797922 17 C 3.518361 1.485622 2.204369 1.522919 2.163906 18 H 4.215032 2.099757 2.590066 2.163907 2.239154 19 H 4.178657 2.156857 2.481901 2.178509 2.891223 20 C 2.144260 2.413806 3.420528 2.484820 3.032505 21 H 2.506771 3.389837 4.302912 3.487255 3.922539 22 C 3.420521 1.354643 2.144248 2.892182 3.523645 23 H 4.302926 2.148732 2.506733 3.991642 4.575108 16 17 18 19 20 16 H 0.000000 17 C 2.178504 0.000000 18 H 2.890927 1.128025 0.000000 19 H 2.289177 1.122347 1.797906 0.000000 20 C 3.347762 2.892263 3.524123 3.807784 0.000000 21 H 4.280868 3.991728 4.575661 4.898482 1.101026 22 C 3.807960 2.484863 3.032819 3.347677 1.438363 23 H 4.898695 3.487289 3.922827 4.280802 2.185242 21 22 23 21 H 0.000000 22 C 2.185245 0.000000 23 H 2.477142 1.101027 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): 1.2365648 0.8370475 0.6402604 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 466.2599924280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000211 0.000000 0.000068 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.663271169137E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.69D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=9.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000823383 -0.000000408 0.003309360 2 6 -0.003536549 -0.000224372 -0.002191807 3 6 -0.003535525 0.000224515 -0.002190222 4 8 0.000285828 -0.000477903 0.001099324 5 8 0.000282882 0.000476026 0.001097108 6 6 -0.008665193 0.000574073 -0.009357224 7 1 -0.000115675 -0.000073916 0.000110242 8 6 -0.008665387 -0.000572334 -0.009357123 9 1 -0.000115495 0.000074185 0.000110353 10 6 0.009896588 -0.002565941 0.007785648 11 1 0.001295021 -0.000304301 0.000917193 12 6 0.009897190 0.002566676 0.007783814 13 1 0.001295220 0.000304329 0.000916829 14 6 0.001977822 -0.000033589 0.001166273 15 1 0.000423078 0.000053887 -0.000706781 16 1 -0.000555835 0.000058069 0.000174268 17 6 0.001980242 0.000031557 0.001172329 18 1 0.000422873 -0.000055041 -0.000705202 19 1 -0.000554639 -0.000057479 0.000175205 20 6 -0.000141513 -0.000733090 -0.000373364 21 1 -0.000454519 0.000093483 -0.000282553 22 6 -0.000139141 0.000734823 -0.000371692 23 1 -0.000453891 -0.000093247 -0.000281977 ------------------------------------------------------------------- Cartesian Forces: Max 0.009897190 RMS 0.003242534 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 = 0.000000723 at pt 34 Maximum DWI gradient std dev = 0.005107779 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 1.81106 # 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 8 0 -2.080533 0.000037 0.227600 2 6 0 -1.410597 1.137972 -0.265573 3 6 0 -1.410701 -1.137963 -0.265574 4 8 0 -1.864860 -2.222922 0.051921 5 8 0 -1.864557 2.222984 0.052029 6 6 0 -0.292768 -0.679801 -1.141999 7 1 0 0.278237 -1.381202 -1.750964 8 6 0 -0.292762 0.679697 -1.142065 9 1 0 0.278169 1.381045 -1.751160 10 6 0 1.493358 -1.390765 0.381559 11 1 0 1.340638 -2.473969 0.251888 12 6 0 1.493530 1.390771 0.381157 13 1 0 1.340982 2.473974 0.251253 14 6 0 2.492371 -0.761635 -0.519578 15 1 0 3.502447 -1.119134 -0.166954 16 1 0 2.377260 -1.144168 -1.568621 17 6 0 2.492283 0.761273 -0.520014 18 1 0 3.502459 1.119093 -0.168012 19 1 0 2.376718 1.143198 -1.569230 20 6 0 0.930348 -0.720015 1.412711 21 1 0 0.351540 -1.237002 2.193775 22 6 0 0.930482 0.720375 1.412519 23 1 0 0.351827 1.237674 2.193492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409585 0.000000 3 C 1.409589 2.275935 0.000000 4 O 2.240296 3.406284 1.218277 0.000000 5 O 2.240304 1.218278 3.406291 4.445906 0.000000 6 C 2.352463 2.306938 1.492584 2.505622 3.510325 7 H 3.374364 3.377097 2.262313 2.924338 4.564263 8 C 2.352455 1.492584 2.306927 3.510312 2.505620 9 H 3.374337 2.262296 3.377077 4.564236 2.924316 10 C 3.838063 3.904644 2.986009 3.475453 4.944023 11 H 4.222051 4.569812 3.102023 3.221525 5.689867 12 C 3.838183 2.985987 3.904781 4.944285 3.475291 13 H 4.222284 3.102128 4.570006 5.690166 3.221516 14 C 4.695730 4.348124 3.929391 4.631138 5.312015 15 H 5.707704 5.407611 4.914174 5.483998 6.326329 16 H 4.940398 4.610201 4.005823 4.667488 5.653072 17 C 4.695642 3.929264 4.348002 5.311988 4.630971 18 H 5.707766 4.914061 5.407676 6.326575 5.483781 19 H 4.939889 4.005409 4.609529 5.652423 4.667208 20 C 3.314871 3.427649 2.910642 3.453066 4.280677 21 H 3.363197 3.846300 3.027161 3.236047 4.633537 22 C 3.314986 2.910503 3.427908 4.281140 3.452681 23 H 3.363459 3.027058 3.846708 4.634194 3.235593 6 7 8 9 10 6 C 0.000000 7 H 1.090343 0.000000 8 C 1.359498 2.223533 0.000000 9 H 2.223541 2.762247 1.090343 0.000000 10 C 2.452946 2.454438 3.130250 3.702446 0.000000 11 H 2.798209 2.516794 3.815325 4.472379 1.101576 12 C 3.130196 3.702257 2.452890 2.454378 2.781536 13 H 3.815309 4.472212 2.798193 2.516689 3.869935 14 C 2.855014 2.608173 3.197170 3.318217 1.485221 15 H 3.943017 3.601846 4.311640 4.376822 2.100259 16 H 2.743482 2.120220 3.261510 3.288800 2.155294 17 C 3.196884 3.317746 2.854834 2.608092 2.538099 18 H 4.311429 4.376393 3.942785 3.601531 3.261579 19 H 3.260676 3.287742 2.742887 2.119807 3.317660 20 C 2.832697 3.297159 3.159442 3.853553 1.352834 21 H 3.442817 3.948054 3.900857 4.735195 2.147445 22 C 3.159493 3.853528 2.832645 3.297099 2.415910 23 H 3.900989 4.735257 3.442786 3.947944 3.390411 11 12 13 14 15 11 H 0.000000 12 C 3.869923 0.000000 13 H 4.947943 1.101578 0.000000 14 C 2.203120 2.538081 3.519807 0.000000 15 H 2.585425 3.261257 4.213936 1.128008 0.000000 16 H 2.481372 3.317910 4.180522 1.122530 1.797593 17 C 3.519788 1.485222 2.203110 1.522907 2.163564 18 H 4.214247 2.100284 2.585241 2.163564 2.238227 19 H 4.180171 2.155301 2.481506 2.177965 2.889946 20 C 2.142943 2.415925 3.423327 2.485033 3.044721 21 H 2.505859 3.390416 4.303920 3.488756 3.938928 22 C 3.423321 1.352835 2.142932 2.892897 3.534620 23 H 4.303936 2.147437 2.505825 3.992482 4.588317 16 17 18 19 20 16 H 0.000000 17 C 2.177960 0.000000 18 H 2.889659 1.128005 0.000000 19 H 2.287366 1.122532 1.797578 0.000000 20 C 3.340928 2.892971 3.535075 3.802042 0.000000 21 H 4.274083 3.992560 4.588847 4.891514 1.101070 22 C 3.802221 2.485071 3.045016 3.340840 1.440390 23 H 4.891732 3.488786 3.939194 4.274013 2.185601 21 22 23 21 H 0.000000 22 C 2.185603 0.000000 23 H 2.474676 1.101071 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): 1.2331781 0.8331128 0.6383311 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 465.8048478676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000232 0.000000 0.000064 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.683477483026E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.35D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.52D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.07D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.68D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000720363 -0.000000412 0.003005146 2 6 -0.003458109 -0.000182184 -0.002221307 3 6 -0.003457108 0.000182325 -0.002220150 4 8 0.000143301 -0.000400052 0.001097562 5 8 0.000140346 0.000398459 0.001095240 6 6 -0.007852011 0.000402634 -0.008265517 7 1 -0.000200070 -0.000051200 -0.000019896 8 6 -0.007852058 -0.000400952 -0.008265115 9 1 -0.000199885 0.000051436 -0.000019709 10 6 0.008887451 -0.002007687 0.006848664 11 1 0.001256716 -0.000252964 0.000893433 12 6 0.008888161 0.002008374 0.006847280 13 1 0.001256907 0.000252992 0.000893098 14 6 0.002151811 -0.000021522 0.001167689 15 1 0.000389674 0.000029745 -0.000643876 16 1 -0.000495861 0.000063003 0.000180693 17 6 0.002154212 0.000019552 0.001173148 18 1 0.000389548 -0.000030815 -0.000642466 19 1 -0.000494775 -0.000062480 0.000181517 20 6 -0.000109338 -0.000518058 -0.000309421 21 1 -0.000355694 0.000065804 -0.000234233 22 6 -0.000107612 0.000519621 -0.000307994 23 1 -0.000355245 -0.000065618 -0.000233787 ------------------------------------------------------------------- Cartesian Forces: Max 0.008888161 RMS 0.002914373 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 = 0.000000152 at pt 34 Maximum DWI gradient std dev = 0.004391489 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 2.06982 # 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 8 0 -2.081394 0.000037 0.231046 2 6 0 -1.416063 1.137703 -0.269117 3 6 0 -1.416166 -1.137693 -0.269117 4 8 0 -1.864800 -2.223385 0.053246 5 8 0 -1.864501 2.223445 0.053350 6 6 0 -0.304926 -0.679042 -1.154573 7 1 0 0.274531 -1.382695 -1.752570 8 6 0 -0.304921 0.678941 -1.154639 9 1 0 0.274467 1.382543 -1.752763 10 6 0 1.507001 -1.393600 0.392001 11 1 0 1.364080 -2.478887 0.268506 12 6 0 1.507174 1.393608 0.391597 13 1 0 1.364427 2.478892 0.267865 14 6 0 2.495901 -0.761611 -0.517694 15 1 0 3.510479 -1.119014 -0.178347 16 1 0 2.368268 -1.143147 -1.565863 17 6 0 2.495817 0.761246 -0.518122 18 1 0 3.510488 1.118952 -0.179381 19 1 0 2.367746 1.142186 -1.566456 20 6 0 0.930239 -0.720810 1.412226 21 1 0 0.345287 -1.236060 2.189907 22 6 0 0.930375 0.721173 1.412036 23 1 0 0.345582 1.236734 2.189631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409649 0.000000 3 C 1.409653 2.275396 0.000000 4 O 2.241011 3.406199 1.218161 0.000000 5 O 2.241018 1.218161 3.406206 4.446829 0.000000 6 C 2.353068 2.306343 1.493067 2.505400 3.509385 7 H 3.375954 3.378039 2.262547 2.923092 4.565200 8 C 2.353060 1.493067 2.306334 3.509374 2.505398 9 H 3.375930 2.262531 3.378023 4.565178 2.923071 10 C 3.852884 3.922866 3.007902 3.488888 4.956281 11 H 4.244733 4.593251 3.133306 3.246118 5.708060 12 C 3.853004 3.007881 3.923002 4.956544 3.488730 13 H 4.244969 3.133411 4.593445 5.708360 3.246113 14 C 4.700250 4.355760 3.937956 4.634487 5.315050 15 H 5.717423 5.419578 4.927517 5.492440 6.333729 16 H 4.933077 4.604888 4.000440 4.659108 5.645540 17 C 4.700165 3.937833 4.355638 5.315022 4.634326 18 H 5.717479 4.927404 5.419633 6.333960 5.492229 19 H 4.932582 4.000040 4.604230 5.644905 4.658842 20 C 3.314324 3.433092 2.916560 3.452072 4.280859 21 H 3.354676 3.844984 3.026415 3.228717 4.627765 22 C 3.314442 2.916427 3.433353 4.281324 3.451693 23 H 3.354950 3.026325 3.845400 4.628429 3.228275 6 7 8 9 10 6 C 0.000000 7 H 1.090183 0.000000 8 C 1.357983 2.223427 0.000000 9 H 2.223435 2.765239 1.090183 0.000000 10 C 2.487080 2.473517 3.157623 3.718350 0.000000 11 H 2.837283 2.544307 3.844838 4.492597 1.101601 12 C 3.157567 3.718161 2.487023 2.473453 2.787208 13 H 3.844817 4.492425 2.837263 2.544195 3.877104 14 C 2.873511 2.616323 3.213330 3.325291 1.484883 15 H 3.962816 3.608194 4.329326 4.382733 2.101099 16 H 2.744179 2.115650 3.261142 3.286038 2.153541 17 C 3.213046 3.324824 2.873335 2.616246 2.539575 18 H 4.329107 4.382303 3.962585 3.607886 3.263948 19 H 3.260322 3.284998 2.743599 2.115254 3.317627 20 C 2.848831 3.299088 3.173912 3.856331 1.351355 21 H 3.452332 3.945837 3.908450 4.733576 2.146361 22 C 3.173965 3.856310 2.848782 3.299027 2.417692 23 H 3.908589 4.733647 3.452308 3.945730 3.391022 11 12 13 14 15 11 H 0.000000 12 C 3.877092 0.000000 13 H 4.957779 1.101602 0.000000 14 C 2.201855 2.539559 3.521107 0.000000 15 H 2.579915 3.263638 4.213024 1.127946 0.000000 16 H 2.481432 3.317870 4.182036 1.122728 1.797340 17 C 3.521090 1.484885 2.201845 1.522857 2.163415 18 H 4.213326 2.101123 2.579737 2.163414 2.237966 19 H 4.181698 2.153548 2.481565 2.177330 2.888894 20 C 2.141763 2.417706 3.425810 2.485469 3.057144 21 H 2.504863 3.391025 4.305085 3.490179 3.954842 22 C 3.425805 1.351356 2.141753 2.893679 3.545778 23 H 4.305102 2.146354 2.504833 3.993353 4.601462 16 17 18 19 20 16 H 0.000000 17 C 2.177325 0.000000 18 H 2.888615 1.127944 0.000000 19 H 2.285333 1.122729 1.797324 0.000000 20 C 3.333963 2.893746 3.546212 3.796015 0.000000 21 H 4.266954 3.993423 4.601967 4.884327 1.101108 22 C 3.796197 2.485503 3.057421 3.333872 1.441983 23 H 4.884551 3.490204 3.955088 4.266881 2.185901 21 22 23 21 H 0.000000 22 C 2.185902 0.000000 23 H 2.472794 1.101109 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): 1.2298990 0.8290049 0.6363273 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 465.3380361079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000252 0.000000 0.000062 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.701685554646E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.78D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.60D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.21D-07 Max=8.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.46D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=1.99D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.86D-09 Max=3.60D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000664765 -0.000000406 0.002626827 2 6 -0.003291332 -0.000138313 -0.002132666 3 6 -0.003290401 0.000138448 -0.002131864 4 8 -0.000017335 -0.000318890 0.001056169 5 8 -0.000020300 0.000317555 0.001053795 6 6 -0.007109990 0.000290046 -0.007278382 7 1 -0.000251918 -0.000032742 -0.000108970 8 6 -0.007109883 -0.000288417 -0.007277728 9 1 -0.000251725 0.000032952 -0.000108728 10 6 0.007955264 -0.001548310 0.006008056 11 1 0.001180874 -0.000198359 0.000841237 12 6 0.007956042 0.001548916 0.006007021 13 1 0.001181052 0.000198387 0.000840938 14 6 0.002242635 -0.000012787 0.001144755 15 1 0.000353505 0.000013861 -0.000569663 16 1 -0.000427485 0.000061977 0.000183312 17 6 0.002245009 0.000010908 0.001149642 18 1 0.000353449 -0.000014836 -0.000568404 19 1 -0.000426503 -0.000061510 0.000184022 20 6 -0.000030901 -0.000370725 -0.000266885 21 1 -0.000272944 0.000044868 -0.000193542 22 6 -0.000029705 0.000372102 -0.000265732 23 1 -0.000272643 -0.000044725 -0.000193212 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956042 RMS 0.002611171 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 = 0.000000174 at pt 15 Maximum DWI gradient std dev = 0.004129640 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.32860 # 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 8 0 -2.082311 0.000036 0.234352 2 6 0 -1.421796 1.137472 -0.272835 3 6 0 -1.421897 -1.137463 -0.272834 4 8 0 -1.864957 -2.223797 0.054647 5 8 0 -1.864662 2.223855 0.054748 6 6 0 -0.317180 -0.678419 -1.166922 7 1 0 0.269346 -1.383770 -1.755743 8 6 0 -0.317174 0.678320 -1.166985 9 1 0 0.269286 1.383623 -1.755931 10 6 0 1.520605 -1.396018 0.402181 11 1 0 1.388304 -2.483456 0.285684 12 6 0 1.520780 1.396027 0.401775 13 1 0 1.388656 2.483461 0.285037 14 6 0 2.499938 -0.761573 -0.515643 15 1 0 3.518658 -1.119133 -0.189424 16 1 0 2.359718 -1.142089 -1.562790 17 6 0 2.499858 0.761205 -0.516062 18 1 0 3.518664 1.119051 -0.190434 19 1 0 2.359217 1.141136 -1.563366 20 6 0 0.930280 -0.721442 1.411782 21 1 0 0.339970 -1.235357 2.186336 22 6 0 0.930417 0.721807 1.411594 23 1 0 0.340270 1.236034 2.186065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409709 0.000000 3 C 1.409712 2.274935 0.000000 4 O 2.241645 3.406136 1.218058 0.000000 5 O 2.241650 1.218059 3.406142 4.447651 0.000000 6 C 2.353626 2.305868 1.493491 2.505201 3.508614 7 H 3.377231 3.378704 2.262740 2.922055 4.565832 8 C 2.353620 1.493491 2.305860 3.508604 2.505200 9 H 3.377210 2.262724 3.378691 4.565814 2.922034 10 C 3.867576 3.941059 3.029986 3.502574 4.968322 11 H 4.267967 4.617329 3.165576 3.271774 5.726595 12 C 3.867698 3.029967 3.941194 4.968584 3.502419 13 H 4.268206 3.165683 4.617523 5.726897 3.271774 14 C 4.705268 4.364095 3.947283 4.638495 5.318633 15 H 5.727389 5.432063 4.941293 5.501196 6.341555 16 H 4.926032 4.600025 3.995575 4.651244 5.638386 17 C 4.705186 3.947164 4.363973 5.318604 4.638340 18 H 5.727439 4.941181 5.432107 6.341772 5.500991 19 H 4.925552 3.995190 4.599381 5.637763 4.650991 20 C 3.313998 3.438860 2.922968 3.451410 4.281123 21 H 3.347220 3.844692 3.026759 3.222237 4.622792 22 C 3.314119 2.922839 3.439123 4.281589 3.451035 23 H 3.347503 3.026679 3.845114 4.623462 3.221805 6 7 8 9 10 6 C 0.000000 7 H 1.090066 0.000000 8 C 1.356739 2.223254 0.000000 9 H 2.223261 2.767393 1.090066 0.000000 10 C 2.520810 2.494481 3.184744 3.734923 0.000000 11 H 2.876960 2.574646 3.875014 4.513833 1.101633 12 C 3.184687 3.734735 2.520751 2.494411 2.792045 13 H 3.874990 4.513659 2.876935 2.574525 3.883490 14 C 2.892617 2.626884 3.230118 3.334065 1.484592 15 H 3.982886 3.616824 4.347421 4.390461 2.102112 16 H 2.745448 2.113125 3.261334 3.284270 2.151674 17 C 3.229836 3.333604 2.892445 2.626810 2.540811 18 H 4.347197 4.390032 3.982656 3.616522 3.266344 19 H 3.260529 3.283248 2.744883 2.112745 3.317197 20 C 2.864912 3.302837 3.188341 3.860391 1.350123 21 H 3.462132 3.945504 3.916473 4.733446 2.145442 22 C 3.188397 3.860375 2.864864 3.302773 2.419178 23 H 3.916617 4.733525 3.462113 3.945397 3.391627 11 12 13 14 15 11 H 0.000000 12 C 3.883479 0.000000 13 H 4.966917 1.101635 0.000000 14 C 2.200621 2.540796 3.522256 0.000000 15 H 2.574007 3.266047 4.211973 1.127855 0.000000 16 H 2.481887 3.317434 4.183544 1.122930 1.797165 17 C 3.522240 1.484594 2.200613 1.522778 2.163404 18 H 4.212265 2.102134 2.573834 2.163403 2.238185 19 H 4.183219 2.151680 2.482019 2.176655 2.888051 20 C 2.140695 2.419190 3.427983 2.486042 3.069482 21 H 2.503844 3.391629 4.306308 3.491507 3.970114 22 C 3.427980 1.350124 2.140687 2.894487 3.556868 23 H 4.306324 2.145435 2.503817 3.994224 4.614316 16 17 18 19 20 16 H 0.000000 17 C 2.176651 0.000000 18 H 2.887780 1.127853 0.000000 19 H 2.283225 1.122931 1.797150 0.000000 20 C 3.326908 2.894547 3.557280 3.789798 0.000000 21 H 4.259580 3.994287 4.614799 4.877022 1.101139 22 C 3.789983 2.486072 3.069742 3.326814 1.443249 23 H 4.877249 3.491529 3.970343 4.259506 2.186170 21 22 23 21 H 0.000000 22 C 2.186171 0.000000 23 H 2.471390 1.101140 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): 1.2267405 0.8247278 0.6342452 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 464.8614138760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000268 0.000000 0.000061 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718042593890E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.04D-07 Max=7.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.40D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.90D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000653349 -0.000000382 0.002224701 2 6 -0.003075274 -0.000098969 -0.001973579 3 6 -0.003074436 0.000099097 -0.001973070 4 8 -0.000181474 -0.000241334 0.000989114 5 8 -0.000184456 0.000240231 0.000986742 6 6 -0.006450313 0.000213466 -0.006416920 7 1 -0.000282591 -0.000018720 -0.000169010 8 6 -0.006450046 -0.000211903 -0.006416041 9 1 -0.000282390 0.000018905 -0.000168730 10 6 0.007119966 -0.001189698 0.005272546 11 1 0.001084673 -0.000148099 0.000773620 12 6 0.007120783 0.001190208 0.005271770 13 1 0.001084839 0.000148127 0.000773359 14 6 0.002272845 -0.000008409 0.001112275 15 1 0.000319059 0.000004749 -0.000493709 16 1 -0.000358910 0.000057378 0.000182797 17 6 0.002275168 0.000006651 0.001116614 18 1 0.000319064 -0.000005628 -0.000492586 19 1 -0.000358019 -0.000056959 0.000183400 20 6 0.000082954 -0.000270003 -0.000231566 21 1 -0.000206000 0.000030319 -0.000160633 22 6 0.000083725 0.000271180 -0.000230691 23 1 -0.000205816 -0.000030209 -0.000160404 ------------------------------------------------------------------- Cartesian Forces: Max 0.007120783 RMS 0.002339816 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 = 0.000000302 at pt 68 Maximum DWI gradient std dev = 0.004177527 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.58739 # 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 8 0 -2.083343 0.000036 0.237433 2 6 0 -1.427722 1.137283 -0.276622 3 6 0 -1.427821 -1.137273 -0.276620 4 8 0 -1.865374 -2.224147 0.056094 5 8 0 -1.865084 2.224203 0.056192 6 6 0 -0.329566 -0.677897 -1.179079 7 1 0 0.262851 -1.384487 -1.760316 8 6 0 -0.329559 0.677801 -1.179141 9 1 0 0.262797 1.384344 -1.760497 10 6 0 1.534182 -1.398079 0.412121 11 1 0 1.412879 -2.487608 0.303104 12 6 0 1.534358 1.398089 0.411714 13 1 0 1.413234 2.487614 0.302451 14 6 0 2.504453 -0.761527 -0.513422 15 1 0 3.526952 -1.119410 -0.200013 16 1 0 2.351768 -1.141045 -1.559402 17 6 0 2.504377 0.761156 -0.513833 18 1 0 3.526956 1.119307 -0.200998 19 1 0 2.351287 1.140100 -1.559962 20 6 0 0.930568 -0.721951 1.411381 21 1 0 0.335521 -1.234832 2.183025 22 6 0 0.930706 0.722318 1.411194 23 1 0 0.335825 1.235511 2.182759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409760 0.000000 3 C 1.409763 2.274557 0.000000 4 O 2.242182 3.406090 1.217967 0.000000 5 O 2.242187 1.217968 3.406095 4.448349 0.000000 6 C 2.354110 2.305483 1.493862 2.505045 3.507975 7 H 3.378244 3.379158 2.262928 2.921253 4.566229 8 C 2.354104 1.493862 2.305476 3.507967 2.505043 9 H 3.378226 2.262913 3.379147 4.566215 2.921232 10 C 3.882233 3.959205 3.052187 3.516550 4.980223 11 H 4.291416 4.641652 3.198290 3.298085 5.745186 12 C 3.882356 3.052170 3.959340 4.980485 3.516399 13 H 4.291658 3.198398 4.641845 5.745489 3.298090 14 C 4.710800 4.373048 3.957277 4.643166 5.322771 15 H 5.737589 5.444935 4.955397 5.510282 6.349758 16 H 4.919440 4.595742 3.991345 4.644052 5.631774 17 C 4.710720 3.957164 4.372927 5.322741 4.643019 18 H 5.737634 4.955288 5.444969 6.349961 5.510085 19 H 4.918976 3.990974 4.595112 5.631165 4.643814 20 C 3.314073 3.444943 2.929819 3.451186 4.281591 21 H 3.340828 3.845233 3.027994 3.216600 4.618550 22 C 3.314197 2.929693 3.445206 4.282057 3.450816 23 H 3.341118 3.027920 3.845660 4.619222 3.216177 6 7 8 9 10 6 C 0.000000 7 H 1.089984 0.000000 8 C 1.355698 2.223004 0.000000 9 H 2.223011 2.768831 1.089984 0.000000 10 C 2.554239 2.517131 3.211686 3.752142 0.000000 11 H 2.916854 2.607133 3.905503 4.535764 1.101668 12 C 3.211627 3.751956 2.554177 2.517053 2.796168 13 H 3.905476 4.535588 2.916825 2.607003 3.889122 14 C 2.912345 2.639621 3.247533 3.344396 1.484336 15 H 4.003278 3.627557 4.365929 4.399841 2.103211 16 H 2.747490 2.112630 3.262256 3.283570 2.149747 17 C 3.247254 3.343941 2.912178 2.639549 2.541843 18 H 4.365701 4.399414 4.003049 3.627260 3.268684 19 H 3.261465 3.282567 2.746940 2.112264 3.316493 20 C 2.881034 3.308241 3.202815 3.865644 1.349081 21 H 3.472213 3.946849 3.924876 4.734632 2.144654 22 C 3.202874 3.865635 2.880987 3.308173 2.420416 23 H 3.925026 4.734718 3.472196 3.946740 3.392200 11 12 13 14 15 11 H 0.000000 12 C 3.889112 0.000000 13 H 4.975222 1.101669 0.000000 14 C 2.199455 2.541830 3.523255 0.000000 15 H 2.567956 3.268400 4.210806 1.127745 0.000000 16 H 2.482675 3.316723 4.185034 1.123129 1.797071 17 C 3.523240 1.484337 2.199448 1.522683 2.163485 18 H 4.211090 2.103231 2.567790 2.163483 2.238717 19 H 4.184721 2.149752 2.482805 2.175981 2.887392 20 C 2.139730 2.420427 3.429868 2.486674 3.081521 21 H 2.502848 3.392201 4.307508 3.492722 3.984648 22 C 3.429865 1.349082 2.139723 2.895276 3.567693 23 H 4.307524 2.144648 2.502824 3.995060 4.626720 16 17 18 19 20 16 H 0.000000 17 C 2.175976 0.000000 18 H 2.887130 1.127743 0.000000 19 H 2.281145 1.123130 1.797057 0.000000 20 C 3.319789 2.895329 3.568084 3.783458 0.000000 21 H 4.252035 3.995116 4.627180 4.869658 1.101164 22 C 3.783646 2.486700 3.081765 3.319693 1.444268 23 H 4.869888 3.492741 3.984861 4.251959 2.186413 21 22 23 21 H 0.000000 22 C 2.186413 0.000000 23 H 2.470343 1.101165 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): 1.2237031 0.8202823 0.6320793 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 464.3755835529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000281 0.000000 0.000060 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.732733451268E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=9.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.86D-07 Max=7.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.35D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.81D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=3.50D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000674433 -0.000000345 0.001835638 2 6 -0.002841756 -0.000067097 -0.001785371 3 6 -0.002841031 0.000067224 -0.001785100 4 8 -0.000336599 -0.000171234 0.000907860 5 8 -0.000339591 0.000170337 0.000905530 6 6 -0.005870722 0.000159517 -0.005678106 7 1 -0.000300334 -0.000008734 -0.000209706 8 6 -0.005870324 -0.000158039 -0.005677056 9 1 -0.000300126 0.000008897 -0.000209398 10 6 0.006381899 -0.000917805 0.004637015 11 1 0.000981264 -0.000105857 0.000700340 12 6 0.006382732 0.000918214 0.004636426 13 1 0.000981413 0.000105881 0.000700114 14 6 0.002261438 -0.000007519 0.001078431 15 1 0.000288221 0.000000057 -0.000422010 16 1 -0.000295297 0.000051366 0.000179878 17 6 0.002263693 0.000005902 0.001082263 18 1 0.000288276 -0.000000842 -0.000421013 19 1 -0.000294493 -0.000050988 0.000180385 20 6 0.000219789 -0.000200616 -0.000194409 21 1 -0.000152169 0.000020870 -0.000134025 22 6 0.000220230 0.000201597 -0.000193804 23 1 -0.000152077 -0.000020786 -0.000133881 ------------------------------------------------------------------- Cartesian Forces: Max 0.006382732 RMS 0.002101606 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 = 0.000000361 at pt 68 Maximum DWI gradient std dev = 0.004373556 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.84618 # 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 8 0 -2.084543 0.000035 0.240234 2 6 0 -1.433787 1.137133 -0.280406 3 6 0 -1.433885 -1.137123 -0.280403 4 8 0 -1.866084 -2.224427 0.057561 5 8 0 -1.865798 2.224482 0.057655 6 6 0 -0.342107 -0.677453 -1.191076 7 1 0 0.255149 -1.384904 -1.766181 8 6 0 -0.342100 0.677360 -1.191135 9 1 0 0.255101 1.384766 -1.766354 10 6 0 1.547730 -1.399844 0.421834 11 1 0 1.437461 -2.491320 0.320518 12 6 0 1.547908 1.399855 0.421426 13 1 0 1.437821 2.491326 0.319859 14 6 0 2.509415 -0.761480 -0.511026 15 1 0 3.535346 -1.119781 -0.210000 16 1 0 2.344513 -1.140042 -1.555705 17 6 0 2.509344 0.761105 -0.511429 18 1 0 3.535350 1.119658 -0.210962 19 1 0 2.344052 1.139105 -1.556251 20 6 0 0.931198 -0.722364 1.411041 21 1 0 0.331898 -1.234429 2.179959 22 6 0 0.931337 0.722733 1.410856 23 1 0 0.332203 1.235111 2.179696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409802 0.000000 3 C 1.409804 2.274256 0.000000 4 O 2.242616 3.406052 1.217886 0.000000 5 O 2.242621 1.217886 3.406056 4.448909 0.000000 6 C 2.354511 2.305169 1.494189 2.504941 3.507447 7 H 3.379041 3.379453 2.263132 2.920696 4.566450 8 C 2.354506 1.494189 2.305163 3.507440 2.504939 9 H 3.379025 2.263119 3.379445 4.566439 2.920676 10 C 3.896928 3.977290 3.074441 3.530829 4.992048 11 H 4.314836 4.665924 3.231035 3.324724 5.763628 12 C 3.897053 3.074426 3.977425 4.992309 3.530684 13 H 4.315080 3.231144 4.666117 5.763932 3.324734 14 C 4.716858 4.382551 3.967859 4.648493 5.327462 15 H 5.748031 5.458105 4.969760 5.519717 6.358309 16 H 4.913422 4.592110 3.987819 4.637634 5.625804 17 C 4.716782 3.967752 4.382431 5.327431 4.648355 18 H 5.748072 4.969653 5.458130 6.358498 5.519528 19 H 4.912973 3.987462 4.591494 5.625210 4.637411 20 C 3.314716 3.451359 2.937112 3.451505 4.282375 21 H 3.335510 3.846472 3.029991 3.211821 4.614988 22 C 3.314843 2.936990 3.451622 4.282840 3.451140 23 H 3.335804 3.029922 3.846901 4.615661 3.211405 6 7 8 9 10 6 C 0.000000 7 H 1.089931 0.000000 8 C 1.354813 2.222682 0.000000 9 H 2.222689 2.769670 1.089930 0.000000 10 C 2.587434 2.541338 3.238503 3.770028 0.000000 11 H 2.956670 2.641275 3.936047 4.558185 1.101700 12 C 3.238445 3.769845 2.587369 2.541251 2.799699 13 H 3.936016 4.558008 2.956635 2.641133 3.894058 14 C 2.932696 2.654390 3.265569 3.356210 1.484108 15 H 4.024029 3.640286 4.384852 4.410782 2.104345 16 H 2.750432 2.114167 3.264008 3.284002 2.147795 17 C 3.265294 3.355764 2.932532 2.654318 2.542712 18 H 4.384621 4.410358 4.023802 3.639994 3.270926 19 H 3.263233 3.283019 2.749896 2.113814 3.315602 20 C 2.897298 3.315229 3.217427 3.872072 1.348192 21 H 3.482583 3.949754 3.933636 4.737032 2.143971 22 C 3.217488 3.872070 2.897250 3.315154 2.421453 23 H 3.933789 4.737126 3.482567 3.949640 3.392723 11 12 13 14 15 11 H 0.000000 12 C 3.894049 0.000000 13 H 4.982646 1.101701 0.000000 14 C 2.198385 2.542701 3.524121 0.000000 15 H 2.561969 3.270654 4.209568 1.127622 0.000000 16 H 2.483729 3.315826 4.186486 1.123324 1.797057 17 C 3.524108 1.484109 2.198378 1.522585 2.163625 18 H 4.209842 2.104365 2.561810 2.163623 2.239440 19 H 4.186186 2.147799 2.483857 2.175331 2.886891 20 C 2.138867 2.421462 3.431493 2.487296 3.093106 21 H 2.501913 3.392723 4.308630 3.493804 3.998391 22 C 3.431491 1.348193 2.138860 2.896005 3.578113 23 H 4.308645 2.143966 2.501892 3.995824 4.638565 16 17 18 19 20 16 H 0.000000 17 C 2.175326 0.000000 18 H 2.886637 1.127620 0.000000 19 H 2.279147 1.123325 1.797045 0.000000 20 C 3.312628 2.896052 3.578484 3.777042 0.000000 21 H 4.244375 3.995873 4.639002 4.862273 1.101184 22 C 3.777232 2.487319 3.093336 3.312530 1.445096 23 H 4.862506 3.493820 3.998590 4.244297 2.186625 21 22 23 21 H 0.000000 22 C 2.186625 0.000000 23 H 2.469540 1.101185 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): 1.2207801 0.8156694 0.6298254 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 463.8805291061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000289 0.000000 0.000057 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.745954688313E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=6.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.30D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.75D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.14D-09 Max=3.42D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000713985 -0.000000311 0.001482579 2 6 -0.002613185 -0.000043124 -0.001597323 3 6 -0.002612583 0.000043256 -0.001597239 4 8 -0.000473761 -0.000110661 0.000820437 5 8 -0.000476745 0.000109943 0.000818183 6 6 -0.005364429 0.000120414 -0.005049919 7 1 -0.000310272 -0.000002080 -0.000237405 8 6 -0.005363913 -0.000119032 -0.005048749 9 1 -0.000310058 0.000002225 -0.000237077 10 6 0.005734290 -0.000713872 0.004091522 11 1 0.000879416 -0.000072459 0.000627819 12 6 0.005735114 0.000714183 0.004091070 13 1 0.000879549 0.000072481 0.000627625 14 6 0.002222338 -0.000008620 0.001045892 15 1 0.000261393 -0.000002194 -0.000357662 16 1 -0.000239179 0.000045344 0.000175194 17 6 0.002224504 0.000007149 0.001049254 18 1 0.000261483 0.000001496 -0.000356778 19 1 -0.000238454 -0.000045002 0.000175618 20 6 0.000367446 -0.000152097 -0.000149967 21 1 -0.000108319 0.000015011 -0.000111773 22 6 0.000367642 0.000152897 -0.000149606 23 1 -0.000108292 -0.000014947 -0.000111697 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735114 RMS 0.001895232 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 = 0.000000367 at pt 68 Maximum DWI gradient std dev = 0.004600450 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 3.10497 # 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 8 0 -2.085952 0.000035 0.242723 2 6 0 -1.439958 1.137017 -0.284147 3 6 0 -1.440055 -1.137006 -0.284144 4 8 0 -1.867101 -2.224635 0.059021 5 8 0 -1.866822 2.224688 0.059110 6 6 0 -0.354812 -0.677072 -1.202935 7 1 0 0.246307 -1.385076 -1.773261 8 6 0 -0.354803 0.676983 -1.202991 9 1 0 0.246266 1.384942 -1.773425 10 6 0 1.561233 -1.401364 0.431327 11 1 0 1.461790 -2.494596 0.337734 12 6 0 1.561413 1.401375 0.430918 13 1 0 1.462153 2.494603 0.337069 14 6 0 2.514791 -0.761435 -0.508452 15 1 0 3.543829 -1.120211 -0.219325 16 1 0 2.338002 -1.139089 -1.551718 17 6 0 2.514726 0.761057 -0.508847 18 1 0 3.543833 1.120068 -0.220264 19 1 0 2.337561 1.138160 -1.552249 20 6 0 0.932256 -0.722701 1.410799 21 1 0 0.329089 -1.234106 2.177152 22 6 0 0.932395 0.723072 1.410614 23 1 0 0.329394 1.234789 2.176890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409832 0.000000 3 C 1.409835 2.274023 0.000000 4 O 2.242944 3.406012 1.217812 0.000000 5 O 2.242948 1.217813 3.406016 4.449323 0.000000 6 C 2.354835 2.304914 1.494479 2.504896 3.507013 7 H 3.379667 3.379630 2.263365 2.920378 4.566541 8 C 2.354830 1.494479 2.304909 3.507008 2.504894 9 H 3.379654 2.263353 3.379624 4.566533 2.920359 10 C 3.911707 3.995301 3.096694 3.545400 5.003835 11 H 4.338050 4.689935 3.263508 3.351429 5.781775 12 C 3.911834 3.096681 3.995435 5.004095 3.545261 13 H 4.338297 3.263617 4.690128 5.782080 3.351445 14 C 4.723445 4.392547 3.978966 4.654456 5.332690 15 H 5.758721 5.471509 4.984333 5.529502 6.367183 16 H 4.908053 4.589158 3.985029 4.632039 5.620525 17 C 4.723372 3.978864 4.392428 5.332658 4.654326 18 H 5.758759 4.984229 5.471526 6.367358 5.529323 19 H 4.907619 3.984688 4.588557 5.619944 4.631831 20 C 3.316071 3.458148 2.944883 3.452464 4.283573 21 H 3.331297 3.848343 3.032701 3.207940 4.612090 22 C 3.316198 2.944763 3.458412 4.284035 3.452105 23 H 3.331594 3.032634 3.848773 4.612762 3.207531 6 7 8 9 10 6 C 0.000000 7 H 1.089901 0.000000 8 C 1.354054 2.222302 0.000000 9 H 2.222309 2.770018 1.089901 0.000000 10 C 2.620427 2.567003 3.265228 3.788611 0.000000 11 H 2.996180 2.676702 3.966453 4.580972 1.101728 12 C 3.265170 3.788432 2.620360 2.566906 2.802740 13 H 3.966420 4.580795 2.996140 2.676548 3.898366 14 C 2.953649 2.671084 3.284204 3.369466 1.483902 15 H 4.045152 3.654931 4.404183 4.423227 2.105488 16 H 2.754334 2.117730 3.266638 3.285612 2.145839 17 C 3.283933 3.369029 2.953489 2.671011 2.543451 18 H 4.403950 4.422807 4.044927 3.654643 3.273056 19 H 3.265878 3.284648 2.753813 2.117389 3.314581 20 C 2.913800 3.323779 3.232264 3.879694 1.347428 21 H 3.493278 3.954163 3.942757 4.740604 2.143376 22 C 3.232327 3.879699 2.913749 3.323695 2.422327 23 H 3.942913 4.740705 3.493260 3.954041 3.393187 11 12 13 14 15 11 H 0.000000 12 C 3.898359 0.000000 13 H 4.989199 1.101729 0.000000 14 C 2.197428 2.543441 3.524874 0.000000 15 H 2.556196 3.272795 4.208304 1.127490 0.000000 16 H 2.484990 3.314799 4.187880 1.123513 1.797121 17 C 3.524862 1.483903 2.197422 1.522492 2.163803 18 H 4.208570 2.105507 2.556043 2.163801 2.240279 19 H 4.187593 2.145842 2.485115 2.174715 2.886522 20 C 2.138103 2.422335 3.432889 2.487858 3.104131 21 H 2.501061 3.393187 4.309641 3.494736 4.011312 22 C 3.432888 1.347429 2.138098 2.896644 3.588033 23 H 4.309655 2.143371 2.501043 3.996489 4.649781 16 17 18 19 20 16 H 0.000000 17 C 2.174711 0.000000 18 H 2.886276 1.127488 0.000000 19 H 2.277249 1.123514 1.797110 0.000000 20 C 3.305451 2.896686 3.588384 3.770589 0.000000 21 H 4.236653 3.996533 4.650195 4.854899 1.101200 22 C 3.770780 2.487879 3.104347 3.305351 1.445773 23 H 4.855133 3.494750 4.011499 4.236573 2.186802 21 22 23 21 H 0.000000 22 C 2.186802 0.000000 23 H 2.468895 1.101201 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): 1.2179595 0.8108927 0.6274819 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 463.3760581787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000294 0.000000 0.000053 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.757898849897E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.52D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.26D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.70D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=3.33D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000759559 -0.000000269 0.001176615 2 6 -0.002402698 -0.000026088 -0.001426357 3 6 -0.002402207 0.000026220 -0.001426415 4 8 -0.000587963 -0.000060572 0.000731701 5 8 -0.000590911 0.000060006 0.000729554 6 6 -0.004923692 0.000091456 -0.004518273 7 1 -0.000315356 0.000002044 -0.000255877 8 6 -0.004923079 -0.000090177 -0.004517018 9 1 -0.000315136 -0.000001915 -0.000255540 10 6 0.005168349 -0.000560268 0.003625243 11 1 0.000784202 -0.000047168 0.000559777 12 6 0.005169142 0.000560492 0.003624882 13 1 0.000784318 0.000047188 0.000559611 14 6 0.002164905 -0.000010380 0.001014237 15 1 0.000238285 -0.000003249 -0.000301772 16 1 -0.000191242 0.000039948 0.000169244 17 6 0.002166957 0.000009052 0.001017176 18 1 0.000238400 0.000002633 -0.000300993 19 1 -0.000190589 -0.000039640 0.000169595 20 6 0.000515779 -0.000117461 -0.000095573 21 1 -0.000071845 0.000011436 -0.000092214 22 6 0.000515806 0.000118102 -0.000095410 23 1 -0.000071865 -0.000011387 -0.000092192 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169142 RMS 0.001718073 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 = 0.000000345 at pt 68 Maximum DWI gradient std dev = 0.004790399 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 3.36376 # 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 8 0 -2.087592 0.000034 0.244889 2 6 0 -1.446215 1.136928 -0.287832 3 6 0 -1.446310 -1.136917 -0.287829 4 8 0 -1.868429 -2.224770 0.060447 5 8 0 -1.868155 2.224823 0.060532 6 6 0 -0.367676 -0.676744 -1.214671 7 1 0 0.236380 -1.385054 -1.781483 8 6 0 -0.367665 0.676658 -1.214723 9 1 0 0.236347 1.384925 -1.781636 10 6 0 1.574667 -1.402679 0.440601 11 1 0 1.485667 -2.497457 0.354610 12 6 0 1.574849 1.402691 0.440190 13 1 0 1.486034 2.497463 0.353940 14 6 0 2.520542 -0.761396 -0.505703 15 1 0 3.552384 -1.120676 -0.227961 16 1 0 2.332246 -1.138185 -1.547465 17 6 0 2.520483 0.761015 -0.506090 18 1 0 3.552389 1.120514 -0.228877 19 1 0 2.331825 1.137264 -1.547983 20 6 0 0.933812 -0.722978 1.410700 21 1 0 0.327107 -1.233830 2.174643 22 6 0 0.933951 0.723351 1.410516 23 1 0 0.327411 1.234515 2.174382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409852 0.000000 3 C 1.409854 2.273845 0.000000 4 O 2.243169 3.405962 1.217746 0.000000 5 O 2.243173 1.217747 3.405966 4.449594 0.000000 6 C 2.355091 2.304708 1.494739 2.504909 3.506661 7 H 3.380162 3.379721 2.263630 2.920282 4.566541 8 C 2.355087 1.494739 2.304704 3.506656 2.504908 9 H 3.380150 2.263618 3.379716 4.566536 2.920264 10 C 3.926583 4.013221 3.118901 3.560233 5.015600 11 H 4.360926 4.713535 3.295495 3.377995 5.799528 12 C 3.926712 3.118890 4.013355 5.015859 3.560101 13 H 4.361175 3.295605 4.713728 5.799832 3.378018 14 C 4.730546 4.402983 3.990539 4.661015 5.338426 15 H 5.769654 5.485102 4.999079 5.539622 6.376350 16 H 4.903371 4.586892 3.982985 4.627280 5.615946 17 C 4.730477 3.990443 4.402866 5.338392 4.660895 18 H 5.769689 4.998978 5.485112 6.376511 5.539454 19 H 4.902951 3.982658 4.586305 5.615377 4.627088 20 C 3.318245 3.465370 2.953190 3.454145 4.285266 21 H 3.328235 3.850837 3.036144 3.205022 4.609872 22 C 3.318373 2.953070 3.465633 4.285725 3.453791 23 H 3.328532 3.036078 3.851267 4.610541 3.204619 6 7 8 9 10 6 C 0.000000 7 H 1.089891 0.000000 8 C 1.353401 2.221878 0.000000 9 H 2.221885 2.769979 1.089891 0.000000 10 C 2.653225 2.594027 3.291868 3.807909 0.000000 11 H 3.035213 2.713125 3.996580 4.604046 1.101750 12 C 3.291810 3.807736 2.653154 2.593919 2.805370 13 H 3.996545 4.603869 3.035167 2.712958 3.902112 14 C 2.975165 2.689602 3.303400 3.384117 1.483717 15 H 4.066637 3.671404 4.423900 4.437121 2.106624 16 H 2.759213 2.123290 3.270152 3.288421 2.143895 17 C 3.303134 3.383691 2.975008 2.689527 2.544084 18 H 4.423667 4.436707 4.066414 3.671118 3.275070 19 H 3.269408 3.287477 2.758708 2.122960 3.313468 20 C 2.930628 3.333884 3.247410 3.888537 1.346767 21 H 3.504357 3.960054 3.952275 4.745341 2.142853 22 C 3.247476 3.888551 2.930574 3.333791 2.423067 23 H 3.952433 4.745449 3.504335 3.959923 3.393587 11 12 13 14 15 11 H 0.000000 12 C 3.902105 0.000000 13 H 4.994920 1.101751 0.000000 14 C 2.196591 2.544075 3.525529 0.000000 15 H 2.550732 3.274820 4.207059 1.127351 0.000000 16 H 2.486404 3.313679 4.189195 1.123696 1.797257 17 C 3.525519 1.483718 2.196586 1.522411 2.164009 18 H 4.207316 2.106641 2.550586 2.164006 2.241190 19 H 4.188919 2.143897 2.486526 2.174137 2.886263 20 C 2.137438 2.423074 3.434084 2.488331 3.114529 21 H 2.500306 3.393587 4.310525 3.495512 4.023396 22 C 3.434083 1.346768 2.137434 2.897177 3.597392 23 H 4.310538 2.142849 2.500290 3.997041 4.660324 16 17 18 19 20 16 H 0.000000 17 C 2.174133 0.000000 18 H 2.886025 1.127349 0.000000 19 H 2.275450 1.123697 1.797246 0.000000 20 C 3.298295 2.897213 3.597724 3.764140 0.000000 21 H 4.228926 3.997079 4.660717 4.847569 1.101213 22 C 3.764331 2.488349 3.114733 3.298195 1.446329 23 H 4.847804 3.495525 4.023571 4.228845 2.186941 21 22 23 21 H 0.000000 22 C 2.186941 0.000000 23 H 2.468345 1.101213 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): 1.2152258 0.8059596 0.6250508 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 462.8620617468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000296 0.000000 0.000048 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.768744649751E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.32D-06 Max=4.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.37D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.23D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000802103 -0.000000232 0.000920232 2 6 -0.002215910 -0.000014471 -0.001279613 3 6 -0.002215520 0.000014605 -0.001279774 4 8 -0.000677690 -0.000021042 0.000644179 5 8 -0.000680572 0.000020600 0.000642160 6 6 -0.004540901 0.000069649 -0.004069537 7 1 -0.000317269 0.000004403 -0.000267388 8 6 -0.004540218 -0.000068474 -0.004068245 9 1 -0.000317044 -0.000004288 -0.000267051 10 6 0.004674973 -0.000442909 0.003227706 11 1 0.000698003 -0.000028624 0.000497995 12 6 0.004675713 0.000443060 0.003227404 13 1 0.000698102 0.000028640 0.000497851 14 6 0.002095160 -0.000011967 0.000982131 15 1 0.000218372 -0.000003761 -0.000254250 16 1 -0.000151131 0.000035316 0.000162414 17 6 0.002097081 0.000010771 0.000984692 18 1 0.000218501 0.000003216 -0.000253562 19 1 -0.000150544 -0.000035037 0.000162706 20 6 0.000657482 -0.000092053 -0.000030781 21 1 -0.000040914 0.000009196 -0.000074238 22 6 0.000657396 0.000092559 -0.000030775 23 1 -0.000040965 -0.000009158 -0.000074256 ------------------------------------------------------------------- Cartesian Forces: Max 0.004675713 RMS 0.001566846 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 = 0.000000307 at pt 68 Maximum DWI gradient std dev = 0.004908319 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 3.62255 # 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 8 0 -2.089473 0.000034 0.246739 2 6 0 -1.452547 1.136861 -0.291463 3 6 0 -1.452642 -1.136849 -0.291461 4 8 0 -1.870054 -2.224840 0.061814 5 8 0 -1.869787 2.224892 0.061895 6 6 0 -0.380691 -0.676460 -1.226295 7 1 0 0.225428 -1.384887 -1.790764 8 6 0 -0.380678 0.676377 -1.226343 9 1 0 0.225403 1.384762 -1.790906 10 6 0 1.588001 -1.403818 0.449656 11 1 0 1.508949 -2.499928 0.371044 12 6 0 1.588185 1.403829 0.449245 13 1 0 1.509319 2.499935 0.370369 14 6 0 2.526622 -0.761363 -0.502792 15 1 0 3.560989 -1.121164 -0.235908 16 1 0 2.327233 -1.137327 -1.542979 17 6 0 2.526569 0.760979 -0.503172 18 1 0 3.560995 1.120982 -0.236803 19 1 0 2.326832 1.136414 -1.543484 20 6 0 0.935920 -0.723207 1.410800 21 1 0 0.325979 -1.233585 2.172494 22 6 0 0.936059 0.723580 1.410615 23 1 0 0.326281 1.234270 2.172231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409862 0.000000 3 C 1.409864 2.273710 0.000000 4 O 2.243302 3.405899 1.217687 0.000000 5 O 2.243306 1.217687 3.405902 4.449732 0.000000 6 C 2.355293 2.304543 1.494975 2.504977 3.506377 7 H 3.380560 3.379751 2.263924 2.920379 4.566483 8 C 2.355290 1.494975 2.304540 3.506373 2.504975 9 H 3.380550 2.263913 3.379748 4.566480 2.920361 10 C 3.941546 4.031034 3.141024 3.575282 5.027343 11 H 4.383366 4.736624 3.326848 3.404256 5.816816 12 C 3.941677 3.141015 4.031169 5.027600 3.575158 13 H 4.383617 3.326958 4.736817 5.817119 3.404286 14 C 4.738128 4.413809 4.002523 4.668117 5.344624 15 H 5.780808 5.498846 5.013963 5.550042 6.385773 16 H 4.899384 4.585298 3.981677 4.623339 5.612050 17 C 4.738063 4.002434 4.413693 5.344588 4.668007 18 H 5.780841 5.013866 5.498849 6.385922 5.549885 19 H 4.898980 3.981365 4.584726 5.611494 4.623163 20 C 3.321312 3.473086 2.962097 3.456611 4.287519 21 H 3.326372 3.853991 3.040382 3.203142 4.608370 22 C 3.321441 2.961977 3.473349 4.287974 3.456262 23 H 3.326669 3.040314 3.854420 4.609034 3.202743 6 7 8 9 10 6 C 0.000000 7 H 1.089896 0.000000 8 C 1.352837 2.221428 0.000000 9 H 2.221435 2.769649 1.089896 0.000000 10 C 2.685816 2.622298 3.318415 3.827919 0.000000 11 H 3.073640 2.750301 4.026320 4.627346 1.101766 12 C 3.318359 3.827752 2.685741 2.622177 2.807647 13 H 4.026283 4.627171 3.073588 2.750120 3.905351 14 C 2.997188 2.709825 3.323104 3.400103 1.483549 15 H 4.088455 3.689592 4.443968 4.452394 2.107741 16 H 2.765056 2.130790 3.274532 3.292429 2.141980 17 C 3.322844 3.399688 2.997035 2.709746 2.544629 18 H 4.443735 4.451986 4.088233 3.689307 3.276972 19 H 3.273805 3.291504 2.764565 2.130469 3.312289 20 C 2.947866 3.345539 3.262942 3.898626 1.346194 21 H 3.515897 3.967419 3.962248 4.751251 2.142393 22 C 3.263010 3.898649 2.947808 3.345434 2.423694 23 H 3.962408 4.751367 3.515870 3.967276 3.393922 11 12 13 14 15 11 H 0.000000 12 C 3.905345 0.000000 13 H 4.999864 1.101767 0.000000 14 C 2.195873 2.544621 3.526100 0.000000 15 H 2.545634 3.276733 4.205862 1.127207 0.000000 16 H 2.487922 3.312495 4.190412 1.123874 1.797456 17 C 3.526091 1.483550 2.195869 1.522342 2.164235 18 H 4.206111 2.107758 2.545494 2.164232 2.242146 19 H 4.190148 2.141981 2.488041 2.173595 2.886097 20 C 2.136866 2.423700 3.435103 2.488700 3.124261 21 H 2.499653 3.393921 4.311278 3.496138 4.034640 22 C 3.435101 1.346195 2.136862 2.897599 3.606158 23 H 4.311290 2.142389 2.499639 3.997475 4.670175 16 17 18 19 20 16 H 0.000000 17 C 2.173590 0.000000 18 H 2.885866 1.127206 0.000000 19 H 2.273741 1.123875 1.797446 0.000000 20 C 3.291209 2.897631 3.606473 3.757742 0.000000 21 H 4.221258 3.997508 4.670549 4.840330 1.101222 22 C 3.757933 2.488716 3.124453 3.291107 1.446787 23 H 4.840564 3.496149 4.034805 4.221175 2.187042 21 22 23 21 H 0.000000 22 C 2.187042 0.000000 23 H 2.467855 1.101222 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): 1.2125608 0.8008816 0.6225372 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 462.3386362949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000297 0.000000 0.000044 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.778651419670E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.30D-06 Max=4.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.23D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.18D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.61D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=3.13D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000836109 -0.000000195 0.000710579 2 6 -0.002053355 -0.000006800 -0.001157879 3 6 -0.002053052 0.000006931 -0.001158111 4 8 -0.000744016 0.000008598 0.000559028 5 8 -0.000746801 -0.000008940 0.000557152 6 6 -0.004208754 0.000052992 -0.003691207 7 1 -0.000316997 0.000005634 -0.000273454 8 6 -0.004208026 -0.000051917 -0.003689911 9 1 -0.000316771 -0.000005530 -0.000273124 10 6 0.004245161 -0.000351618 0.002889084 11 1 0.000621459 -0.000015388 0.000442993 12 6 0.004245835 0.000351707 0.002888820 13 1 0.000621542 0.000015402 0.000442869 14 6 0.002017014 -0.000013011 0.000948572 15 1 0.000201083 -0.000004015 -0.000214373 16 1 -0.000118013 0.000031364 0.000155019 17 6 0.002018786 0.000011934 0.000950797 18 1 0.000201219 0.000003534 -0.000213767 19 1 -0.000117486 -0.000031115 0.000155260 20 6 0.000788063 -0.000072819 0.000043137 21 1 -0.000014310 0.000007685 -0.000057234 22 6 0.000787906 0.000073221 0.000043028 23 1 -0.000014378 -0.000007655 -0.000057278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245835 RMS 0.001438014 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 = 0.000000264 at pt 68 Maximum DWI gradient std dev = 0.004939235 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 3.88134 # 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 8 0 -2.091585 0.000033 0.248292 2 6 0 -1.458950 1.136810 -0.295052 3 6 0 -1.459044 -1.136798 -0.295051 4 8 0 -1.871956 -2.224852 0.063097 5 8 0 -1.871695 2.224903 0.063173 6 6 0 -0.393842 -0.676214 -1.237816 7 1 0 0.213517 -1.384615 -1.801013 8 6 0 -0.393827 0.676135 -1.237861 9 1 0 0.213502 1.384495 -1.801142 10 6 0 1.601203 -1.404800 0.458496 11 1 0 1.531533 -2.502042 0.386963 12 6 0 1.601389 1.404812 0.458084 13 1 0 1.531907 2.502049 0.386282 14 6 0 2.532980 -0.761336 -0.499738 15 1 0 3.569616 -1.121665 -0.243187 16 1 0 2.322933 -1.136510 -1.538298 17 6 0 2.532932 0.760949 -0.500112 18 1 0 3.569624 1.121465 -0.244062 19 1 0 2.322551 1.135605 -1.538792 20 6 0 0.938615 -0.723395 1.411157 21 1 0 0.325734 -1.233358 2.170773 22 6 0 0.938753 0.723770 1.410972 23 1 0 0.326033 1.234046 2.170509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409862 0.000000 3 C 1.409864 2.273608 0.000000 4 O 2.243357 3.405821 1.217632 0.000000 5 O 2.243360 1.217632 3.405824 4.449755 0.000000 6 C 2.355453 2.304412 1.495191 2.505089 3.506152 7 H 3.380887 3.379742 2.264242 2.920633 4.566390 8 C 2.355450 1.495191 2.304409 3.506149 2.505087 9 H 3.380878 2.264233 3.379739 4.566389 2.920617 10 C 3.956567 4.048723 3.163031 3.590495 5.039052 11 H 4.405292 4.759137 3.357467 3.430082 5.833593 12 C 3.956700 3.163024 4.048857 5.039306 3.590379 13 H 4.405544 3.357577 4.759329 5.833895 3.430119 14 C 4.746139 4.424971 4.014863 4.675695 5.351229 15 H 5.792146 5.512701 5.028949 5.560713 6.395407 16 H 4.896080 4.584352 3.981081 4.620178 5.608806 17 C 4.746078 4.014779 4.424857 5.351191 4.675595 18 H 5.792177 5.028857 5.512699 6.395544 5.560569 19 H 4.895691 3.980784 4.583794 5.608263 4.620017 20 C 3.325314 3.481355 2.971669 3.459906 4.290380 21 H 3.325751 3.857861 3.045496 3.202374 4.607629 22 C 3.325443 2.971549 3.481617 4.290830 3.459564 23 H 3.326046 3.045425 3.858288 4.608288 3.201979 6 7 8 9 10 6 C 0.000000 7 H 1.089912 0.000000 8 C 1.352349 2.220968 0.000000 9 H 2.220974 2.769111 1.089912 0.000000 10 C 2.718183 2.651690 3.344856 3.848616 0.000000 11 H 3.111370 2.788018 4.055597 4.650826 1.101776 12 C 3.344801 3.848456 2.718104 2.651556 2.809612 13 H 4.055559 4.650653 3.111311 2.787821 3.908131 14 C 3.019652 2.731612 3.343254 3.417342 1.483397 15 H 4.110561 3.709361 4.464341 4.468956 2.108832 16 H 2.771828 2.140142 3.279745 3.297614 2.140107 17 C 3.343001 3.416940 3.019501 2.731529 2.545097 18 H 4.464109 4.468556 4.110341 3.709076 3.278763 19 H 3.279035 3.296710 2.771351 2.139828 3.311066 20 C 2.965590 3.358722 3.278929 3.909969 1.345696 21 H 3.527985 3.976249 3.972747 4.758347 2.141987 22 C 3.279000 3.910000 2.965527 3.358604 2.424223 23 H 3.972907 4.758469 3.527952 3.976092 3.394194 11 12 13 14 15 11 H 0.000000 12 C 3.908126 0.000000 13 H 5.004091 1.101777 0.000000 14 C 2.195266 2.545090 3.526594 0.000000 15 H 2.540927 3.278534 4.204734 1.127062 0.000000 16 H 2.489501 3.311266 4.191520 1.124047 1.797707 17 C 3.526586 1.483398 2.195262 1.522285 2.164476 18 H 4.204975 2.108849 2.540795 2.164473 2.243130 19 H 4.191267 2.140107 2.489618 2.173085 2.886006 20 C 2.136378 2.424228 3.435964 2.488967 3.133311 21 H 2.499098 3.394193 4.311906 3.496623 4.045053 22 C 3.435963 1.345697 2.136374 2.897915 3.614320 23 H 4.311916 2.141984 2.499086 3.997797 4.679330 16 17 18 19 20 16 H 0.000000 17 C 2.173081 0.000000 18 H 2.885782 1.127060 0.000000 19 H 2.272116 1.124048 1.797698 0.000000 20 C 3.284247 2.897943 3.614618 3.751447 0.000000 21 H 4.213714 3.997826 4.679685 4.833233 1.101228 22 C 3.751637 2.488981 3.133493 3.284145 1.447165 23 H 4.833465 3.496632 4.045208 4.213631 2.187109 21 22 23 21 H 0.000000 22 C 2.187108 0.000000 23 H 2.467404 1.101229 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): 1.2099449 0.7956736 0.6199491 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 461.8061191815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000296 0.000000 0.000040 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.787756854079E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.09D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.15D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.58D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.04D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000858948 -0.000000169 0.000542128 2 6 -0.001912769 -0.000001875 -0.001058624 3 6 -0.001912544 0.000002007 -0.001058900 4 8 -0.000789612 0.000029557 0.000476790 5 8 -0.000792272 -0.000029821 0.000475064 6 6 -0.003920258 0.000040113 -0.003371965 7 1 -0.000315125 0.000006212 -0.000275222 8 6 -0.003919507 -0.000039134 -0.003370691 9 1 -0.000314900 -0.000006116 -0.000274905 10 6 0.003870220 -0.000279466 0.002600294 11 1 0.000554207 -0.000006195 0.000394557 12 6 0.003870815 0.000279507 0.002600051 13 1 0.000554275 0.000006208 0.000394447 14 6 0.001933156 -0.000013453 0.000913244 15 1 0.000185904 -0.000004125 -0.000181149 16 1 -0.000090899 0.000027953 0.000147309 17 6 0.001934775 0.000012480 0.000915177 18 1 0.000186039 0.000003701 -0.000180615 19 1 -0.000090428 -0.000027731 0.000147508 20 6 0.000905297 -0.000057790 0.000123815 21 1 0.000008774 0.000006560 -0.000040942 22 6 0.000905101 0.000058110 0.000123629 23 1 0.000008698 -0.000006535 -0.000041002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003920258 RMS 0.001328099 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 = 0.000000220 at pt 68 Maximum DWI gradient std dev = 0.004881693 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 4.14012 # 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 8 0 -2.093911 0.000033 0.249575 2 6 0 -1.465419 1.136772 -0.298616 3 6 0 -1.465511 -1.136759 -0.298616 4 8 0 -1.874106 -2.224817 0.064270 5 8 0 -1.873852 2.224867 0.064342 6 6 0 -0.407117 -0.676001 -1.249245 7 1 0 0.200723 -1.384277 -1.812126 8 6 0 -0.407099 0.675925 -1.249284 9 1 0 0.200717 1.384161 -1.812243 10 6 0 1.614244 -1.405643 0.467123 11 1 0 1.553350 -2.503830 0.402319 12 6 0 1.614432 1.405655 0.466710 13 1 0 1.553727 2.503837 0.401633 14 6 0 2.539560 -0.761315 -0.496564 15 1 0 3.578234 -1.122172 -0.249831 16 1 0 2.319303 -1.135735 -1.533461 17 6 0 2.539518 0.760924 -0.496932 18 1 0 3.578245 1.121955 -0.250686 19 1 0 2.318941 1.134837 -1.533944 20 6 0 0.941919 -0.723550 1.411825 21 1 0 0.326396 -1.233148 2.169553 22 6 0 0.942057 0.723926 1.411639 23 1 0 0.326692 1.233836 2.169286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409855 0.000000 3 C 1.409857 2.273531 0.000000 4 O 2.243348 3.405729 1.217582 0.000000 5 O 2.243351 1.217582 3.405731 4.449683 0.000000 6 C 2.355580 2.304309 1.495390 2.505237 3.505974 7 H 3.381164 3.379708 2.264578 2.921007 4.566280 8 C 2.355578 1.495390 2.304306 3.505972 2.505235 9 H 3.381156 2.264569 3.379706 4.566279 2.920992 10 C 3.971608 4.066270 3.184893 3.605818 5.050707 11 H 4.426644 4.781030 3.387287 3.455370 5.849830 12 C 3.971742 3.184887 4.066404 5.050959 3.605708 13 H 4.426898 3.387397 4.781222 5.850130 3.455414 14 C 4.754517 4.436414 4.027498 4.683676 5.358181 15 H 5.803618 5.526630 5.044002 5.571580 6.405202 16 H 4.893429 4.584021 3.981163 4.617740 5.606172 17 C 4.754460 4.027419 4.436303 5.358141 4.683587 18 H 5.803648 5.043913 5.526623 6.405327 5.571447 19 H 4.893055 3.980881 4.583477 5.605640 4.617596 20 C 3.330265 3.490226 2.981958 3.464059 4.293883 21 H 3.326400 3.862509 3.051570 3.202785 4.607696 22 C 3.330393 2.981837 3.490487 4.294329 3.463723 23 H 3.326692 3.051495 3.862933 4.608349 3.202393 6 7 8 9 10 6 C 0.000000 7 H 1.089936 0.000000 8 C 1.351925 2.220511 0.000000 9 H 2.220516 2.768438 1.089936 0.000000 10 C 2.750308 2.682066 3.371173 3.869958 0.000000 11 H 3.148341 2.826087 4.084359 4.674438 1.101781 12 C 3.371120 3.869805 2.750224 2.681917 2.811299 13 H 4.084320 4.674268 3.148274 2.825873 3.910497 14 C 3.042484 2.754804 3.363784 3.435734 1.483261 15 H 4.132907 3.730556 4.484968 4.486698 2.109891 16 H 2.779478 2.151235 3.285747 3.303938 2.138293 17 C 3.363537 3.435344 3.042336 2.754715 2.545496 18 H 4.484738 4.486307 4.132688 3.730270 3.280443 19 H 3.285053 3.303055 2.779015 2.150927 3.309820 20 C 2.983865 3.373395 3.295433 3.922555 1.345263 21 H 3.540710 3.986527 3.983845 4.766633 2.141629 22 C 3.295507 3.922596 2.983796 3.373264 2.424667 23 H 3.984005 4.766762 3.540669 3.986356 3.394407 11 12 13 14 15 11 H 0.000000 12 C 3.910492 0.000000 13 H 5.007666 1.101781 0.000000 14 C 2.194757 2.545490 3.527016 0.000000 15 H 2.536618 3.280222 4.203686 1.126916 0.000000 16 H 2.491106 3.310014 4.192515 1.124214 1.797998 17 C 3.527010 1.483262 2.194754 1.522239 2.164727 18 H 4.203918 2.109906 2.536492 2.164723 2.244127 19 H 4.192271 2.138292 2.491219 2.172607 2.885976 20 C 2.135965 2.424671 3.436687 2.489143 3.141681 21 H 2.498633 3.394406 4.312416 3.496985 4.054650 22 C 3.436686 1.345264 2.135962 2.898137 3.621877 23 H 4.312425 2.141626 2.498622 3.998021 4.687796 16 17 18 19 20 16 H 0.000000 17 C 2.172603 0.000000 18 H 2.885760 1.126914 0.000000 19 H 2.270572 1.124215 1.797990 0.000000 20 C 3.277467 2.898161 3.622160 3.745310 0.000000 21 H 4.206362 3.998046 4.688133 4.826332 1.101231 22 C 3.745498 2.489155 3.141853 3.277365 1.447475 23 H 4.826562 3.496993 4.054797 4.206277 2.187146 21 22 23 21 H 0.000000 22 C 2.187146 0.000000 23 H 2.466983 1.101232 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): 1.2073585 0.7903528 0.6172961 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 461.2650732120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000294 0.000000 0.000038 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.796177149491E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=4.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=5.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.12D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.54D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.94D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000869991 -0.000000144 0.000408476 2 6 -0.001790788 0.000001165 -0.000978121 3 6 -0.001790623 -0.000001040 -0.000978423 4 8 -0.000817905 0.000043324 0.000397851 5 8 -0.000820417 -0.000043524 0.000396279 6 6 -0.003668792 0.000030062 -0.003101657 7 1 -0.000311996 0.000006452 -0.000273618 8 6 -0.003668036 -0.000029173 -0.003100431 9 1 -0.000311776 -0.000006363 -0.000273319 10 6 0.003542023 -0.000221843 0.002353117 11 1 0.000495371 -0.000000021 0.000352090 12 6 0.003542538 0.000221849 0.002352884 13 1 0.000495426 0.000000032 0.000351992 14 6 0.001845607 -0.000013373 0.000876374 15 1 0.000172410 -0.000004136 -0.000153529 16 1 -0.000068810 0.000024965 0.000139488 17 6 0.001847070 0.000012494 0.000878050 18 1 0.000172540 0.000003763 -0.000153060 19 1 -0.000068390 -0.000024768 0.000139652 20 6 0.001008504 -0.000045716 0.000208422 21 1 0.000028912 0.000005643 -0.000025316 22 6 0.001008291 0.000045975 0.000208186 23 1 0.000028833 -0.000005621 -0.000025386 ------------------------------------------------------------------- Cartesian Forces: Max 0.003668792 RMS 0.001233897 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 = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.004744675 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 4.39891 # 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 8 0 -2.096426 0.000033 0.250617 2 6 0 -1.471947 1.136742 -0.302171 3 6 0 -1.472039 -1.136728 -0.302172 4 8 0 -1.876475 -2.224745 0.065313 5 8 0 -1.876228 2.224795 0.065380 6 6 0 -0.420499 -0.675815 -1.260589 7 1 0 0.187125 -1.383901 -1.823996 8 6 0 -0.420479 0.675742 -1.260624 9 1 0 0.187129 1.383789 -1.824100 10 6 0 1.627096 -1.406360 0.475542 11 1 0 1.574355 -2.505324 0.417081 12 6 0 1.627287 1.406372 0.475128 13 1 0 1.574735 2.505331 0.416391 14 6 0 2.546306 -0.761298 -0.493296 15 1 0 3.586811 -1.122678 -0.255879 16 1 0 2.316297 -1.135000 -1.528508 17 6 0 2.546269 0.760904 -0.493658 18 1 0 3.586825 1.122444 -0.256715 19 1 0 2.315952 1.134109 -1.528982 20 6 0 0.945840 -0.723677 1.412854 21 1 0 0.327981 -1.232950 2.168897 22 6 0 0.945977 0.724053 1.412667 23 1 0 0.328273 1.233640 2.168627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409842 0.000000 3 C 1.409844 2.273470 0.000000 4 O 2.243291 3.405625 1.217537 0.000000 5 O 2.243293 1.217537 3.405627 4.449540 0.000000 6 C 2.355683 2.304229 1.495573 2.505407 3.505835 7 H 3.381404 3.379662 2.264921 2.921464 4.566164 8 C 2.355681 1.495573 2.304226 3.505833 2.505405 9 H 3.381398 2.264913 3.379660 4.566164 2.921449 10 C 3.986621 4.083660 3.206584 3.621195 5.062292 11 H 4.447376 4.802283 3.416270 3.480043 5.865513 12 C 3.986757 3.206578 4.083794 5.062540 3.621094 13 H 4.447631 3.416378 4.802474 5.865810 3.480094 14 C 4.763191 4.448083 4.040368 4.691985 5.365415 15 H 5.815170 5.540592 5.059082 5.582582 6.415105 16 H 4.891391 4.584267 3.981883 4.615966 5.604102 17 C 4.763138 4.040295 4.447974 5.365372 4.691906 18 H 5.815199 5.058997 5.540581 6.415219 5.582461 19 H 4.891030 3.981614 4.583736 5.603581 4.615837 20 C 3.336155 3.499737 2.993003 3.469083 4.298050 21 H 3.328332 3.867992 3.058679 3.204427 4.608614 22 C 3.336282 2.992881 3.499997 4.298490 3.468753 23 H 3.328621 3.058599 3.868413 4.609260 3.204038 6 7 8 9 10 6 C 0.000000 7 H 1.089964 0.000000 8 C 1.351557 2.220068 0.000000 9 H 2.220073 2.767690 1.089964 0.000000 10 C 2.782175 2.713282 3.397350 3.891888 0.000000 11 H 3.184513 2.864336 4.112571 4.698137 1.101781 12 C 3.397300 3.891743 2.782086 2.713119 2.812733 13 H 4.112531 4.697970 3.184439 2.864106 3.912489 14 C 3.065613 2.779233 3.384626 3.455163 1.483139 15 H 4.155438 3.753012 4.505797 4.505500 2.110909 16 H 2.787953 2.163940 3.292490 3.311348 2.136551 17 C 3.384385 3.454787 3.065466 2.779138 2.545833 18 H 4.505569 4.505119 4.155221 3.752723 3.282010 19 H 3.291812 3.310486 2.787502 2.163636 3.308568 20 C 3.002744 3.389505 3.312504 3.936359 1.344887 21 H 3.554152 3.998227 3.995612 4.776106 2.141313 22 C 3.312580 3.936409 3.002669 3.389360 2.425034 23 H 3.995773 4.776242 3.554102 3.998041 3.394566 11 12 13 14 15 11 H 0.000000 12 C 3.912486 0.000000 13 H 5.010656 1.101781 0.000000 14 C 2.194334 2.545827 3.527371 0.000000 15 H 2.532699 3.281799 4.202719 1.126771 0.000000 16 H 2.492705 3.308756 4.193394 1.124376 1.798317 17 C 3.527366 1.483140 2.194332 1.522202 2.164983 18 H 4.202944 2.110924 2.532579 2.164979 2.245123 19 H 4.193161 2.136549 2.492815 2.172159 2.885994 20 C 2.135618 2.425038 3.437287 2.489240 3.149381 21 H 2.498248 3.394565 4.312821 3.497241 4.063456 22 C 3.437286 1.344887 2.135615 2.898278 3.628839 23 H 4.312828 2.141311 2.498239 3.998160 4.695587 16 17 18 19 20 16 H 0.000000 17 C 2.172155 0.000000 18 H 2.885785 1.126769 0.000000 19 H 2.269109 1.124377 1.798309 0.000000 20 C 3.270924 2.898299 3.629108 3.739381 0.000000 21 H 4.199261 3.998182 4.695907 4.819679 1.101232 22 C 3.739568 2.489250 3.149545 3.270821 1.447730 23 H 4.819906 3.497248 4.063596 4.199176 2.187160 21 22 23 21 H 0.000000 22 C 2.187160 0.000000 23 H 2.466590 1.101232 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): 1.2047834 0.7849382 0.6145885 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 460.7162458644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000292 0.000000 0.000036 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.804008668228E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.23D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.86D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.10D-07 Max=9.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.51D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.85D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000869846 -0.000000125 0.000303362 2 6 -0.001684006 0.000002930 -0.000912585 3 6 -0.001683891 -0.000002811 -0.000912895 4 8 -0.000832432 0.000051451 0.000322582 5 8 -0.000834779 -0.000051605 0.000321167 6 6 -0.003448221 0.000022163 -0.002871324 7 1 -0.000307800 0.000006541 -0.000269399 8 6 -0.003447482 -0.000021359 -0.002870164 9 1 -0.000307587 -0.000006457 -0.000269123 10 6 0.003253231 -0.000175597 0.002140313 11 1 0.000443904 0.000003930 0.000314854 12 6 0.003253667 0.000175577 0.002140084 13 1 0.000443947 -0.000003920 0.000314765 14 6 0.001756017 -0.000012919 0.000838460 15 1 0.000160266 -0.000004060 -0.000130530 16 1 -0.000050855 0.000022305 0.000131700 17 6 0.001757325 0.000012122 0.000839910 18 1 0.000160389 0.000003731 -0.000130116 19 1 -0.000050481 -0.000022131 0.000131834 20 6 0.001097953 -0.000035814 0.000294128 21 1 0.000046512 0.000004852 -0.000010408 22 6 0.001097736 0.000036027 0.000293865 23 1 0.000046435 -0.000004832 -0.000010482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448221 RMS 0.001152589 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 = 0.000000142 at pt 68 Maximum DWI gradient std dev = 0.004544531 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 4.65770 # 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 8 0 -2.099097 0.000032 0.251449 2 6 0 -1.478529 1.136718 -0.305730 3 6 0 -1.478621 -1.136703 -0.305733 4 8 0 -1.879034 -2.224648 0.066205 5 8 0 -1.878794 2.224697 0.066269 6 6 0 -0.433976 -0.675653 -1.271857 7 1 0 0.172809 -1.383511 -1.836513 8 6 0 -0.433953 0.675584 -1.271888 9 1 0 0.172823 1.383402 -1.836603 10 6 0 1.639738 -1.406964 0.483759 11 1 0 1.594523 -2.506559 0.431230 12 6 0 1.639931 1.406976 0.483344 13 1 0 1.594904 2.506566 0.430536 14 6 0 2.553166 -0.761284 -0.489957 15 1 0 3.595316 -1.123177 -0.261373 16 1 0 2.313863 -1.134307 -1.523474 17 6 0 2.553134 0.760888 -0.490313 18 1 0 3.595333 1.122927 -0.262191 19 1 0 2.313535 1.133422 -1.523939 20 6 0 0.950376 -0.723780 1.414284 21 1 0 0.330497 -1.232767 2.168862 22 6 0 0.950512 0.724158 1.414096 23 1 0 0.330785 1.233457 2.168589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409825 0.000000 3 C 1.409826 2.273421 0.000000 4 O 2.243200 3.405513 1.217494 0.000000 5 O 2.243202 1.217494 3.405515 4.449345 0.000000 6 C 2.355768 2.304166 1.495742 2.505591 3.505725 7 H 3.381617 3.379610 2.265264 2.921970 4.566050 8 C 2.355766 1.495743 2.304164 3.505724 2.505590 9 H 3.381612 2.265257 3.379610 4.566051 2.921956 10 C 4.001562 4.100879 3.228080 3.636581 5.073788 11 H 4.467454 4.822886 3.444391 3.504043 5.880638 12 C 4.001699 3.228075 4.101014 5.074033 3.636487 13 H 4.467710 3.444498 4.823076 5.880933 3.504100 14 C 4.772089 4.459923 4.053416 4.700548 5.372870 15 H 5.826743 5.554548 5.074149 5.593663 6.425067 16 H 4.889918 4.585051 3.983194 4.614793 5.602549 17 C 4.772040 4.053348 4.459817 5.372825 4.700479 18 H 5.826771 5.074068 5.554533 6.425169 5.593554 19 H 4.889570 3.982938 4.584533 5.602038 4.614679 20 C 3.342959 3.509912 3.004828 3.474980 4.302890 21 H 3.331545 3.874356 3.066880 3.207339 4.610414 22 C 3.343085 3.004705 3.510171 4.303324 3.474655 23 H 3.331829 3.066795 3.874774 4.611053 3.206952 6 7 8 9 10 6 C 0.000000 7 H 1.089994 0.000000 8 C 1.351237 2.219647 0.000000 9 H 2.219651 2.766913 1.089994 0.000000 10 C 2.813769 2.745194 3.423376 3.914341 0.000000 11 H 3.219865 2.902613 4.140213 4.721874 1.101777 12 C 3.423327 3.914205 2.813675 2.745016 2.813941 13 H 4.140172 4.721712 3.219784 2.902367 3.914149 14 C 3.088967 2.804724 3.405713 3.475509 1.483029 15 H 4.178104 3.776558 4.526775 4.525234 2.111881 16 H 2.797194 2.178119 3.299923 3.319782 2.134894 17 C 3.405479 3.475146 3.088822 2.804621 2.546113 18 H 4.526550 4.524863 4.177888 3.776267 3.283465 19 H 3.299260 3.318939 2.796754 2.177819 3.307328 20 C 3.022268 3.406983 3.330181 3.951338 1.344559 21 H 3.568381 4.011311 4.008110 4.786747 2.141035 22 C 3.330259 3.951398 3.022187 3.406824 2.425333 23 H 4.008270 4.786890 3.568323 4.011109 3.394677 11 12 13 14 15 11 H 0.000000 12 C 3.914146 0.000000 13 H 5.013126 1.101777 0.000000 14 C 2.193985 2.546108 3.527664 0.000000 15 H 2.529154 3.283262 4.201835 1.126630 0.000000 16 H 2.494273 3.307510 4.194164 1.124531 1.798652 17 C 3.527661 1.483030 2.193982 1.522172 2.165239 18 H 4.202053 2.111896 2.529040 2.165235 2.246104 19 H 4.193940 2.134891 2.494379 2.171740 2.886049 20 C 2.135327 2.425337 3.437778 2.489272 3.156431 21 H 2.497934 3.394677 4.313133 3.497409 4.071498 22 C 3.437777 1.344559 2.135325 2.898354 3.635221 23 H 4.313139 2.141033 2.497926 3.998229 4.702723 16 17 18 19 20 16 H 0.000000 17 C 2.171736 0.000000 18 H 2.885846 1.126628 0.000000 19 H 2.267729 1.124532 1.798645 0.000000 20 C 3.264668 2.898372 3.635478 3.733706 0.000000 21 H 4.192468 3.998248 4.703028 4.813322 1.101229 22 C 3.733890 2.489281 3.156586 3.264565 1.447938 23 H 4.813547 3.497415 4.071632 4.192382 2.187154 21 22 23 21 H 0.000000 22 C 2.187154 0.000000 23 H 2.466223 1.101229 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): 1.2022039 0.7794485 0.6118368 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 460.1605195243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000290 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.811330394114E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=3.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.75D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=9.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.48D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=2.77D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000859838 -0.000000109 0.000221160 2 6 -0.001589431 0.000003837 -0.000858695 3 6 -0.001589353 -0.000003728 -0.000859003 4 8 -0.000836478 0.000055372 0.000251372 5 8 -0.000838648 -0.000055491 0.000250109 6 6 -0.003253050 0.000015935 -0.002673202 7 1 -0.000302642 0.000006575 -0.000263181 8 6 -0.003252342 -0.000015209 -0.002672125 9 1 -0.000302439 -0.000006496 -0.000262930 10 6 0.002997485 -0.000138462 0.001955719 11 1 0.000398763 0.000006261 0.000282106 12 6 0.002997848 0.000138427 0.001955494 13 1 0.000398796 -0.000006251 0.000282025 14 6 0.001665775 -0.000012224 0.000800049 15 1 0.000149224 -0.000003904 -0.000111290 16 1 -0.000036262 0.000019906 0.000124047 17 6 0.001666936 0.000011501 0.000801298 18 1 0.000149338 0.000003615 -0.000110927 19 1 -0.000035931 -0.000019753 0.000124157 20 6 0.001174369 -0.000027592 0.000378400 21 1 0.000061899 0.000004156 0.000003682 22 6 0.001174155 0.000027771 0.000378126 23 1 0.000061827 -0.000004137 0.000003609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253050 RMS 0.001081787 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 = 0.000000112 at pt 68 Maximum DWI gradient std dev = 0.004301816 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 4.91649 # 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 8 0 -2.101894 0.000032 0.252101 2 6 0 -1.485158 1.136698 -0.309307 3 6 0 -1.485250 -1.136683 -0.309311 4 8 0 -1.881757 -2.224534 0.066931 5 8 0 -1.881523 2.224582 0.066991 6 6 0 -0.447534 -0.675512 -1.283057 7 1 0 0.157864 -1.383123 -1.849567 8 6 0 -0.447507 0.675445 -1.283083 9 1 0 0.157888 1.383017 -1.849645 10 6 0 1.652151 -1.407468 0.491779 11 1 0 1.613841 -2.507567 0.444759 12 6 0 1.652345 1.407480 0.491363 13 1 0 1.614225 2.507574 0.444060 14 6 0 2.560089 -0.761273 -0.486569 15 1 0 3.603721 -1.123662 -0.266353 16 1 0 2.311952 -1.133656 -1.518394 17 6 0 2.560062 0.760874 -0.486921 18 1 0 3.603740 1.123398 -0.267155 19 1 0 2.311640 1.132777 -1.518851 20 6 0 0.955516 -0.723864 1.416147 21 1 0 0.333939 -1.232596 2.169491 22 6 0 0.955651 0.724242 1.415958 23 1 0 0.334224 1.233287 2.169215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409805 0.000000 3 C 1.409806 2.273380 0.000000 4 O 2.243087 3.405396 1.217455 0.000000 5 O 2.243090 1.217455 3.405398 4.449116 0.000000 6 C 2.355839 2.304118 1.495899 2.505780 3.505638 7 H 3.381809 3.379559 2.265600 2.922498 4.565942 8 C 2.355837 1.495899 2.304116 3.505637 2.505778 9 H 3.381804 2.265594 3.379559 4.565944 2.922485 10 C 4.016386 4.117916 3.249362 3.651931 5.085183 11 H 4.486854 4.842838 3.471643 3.527331 5.895211 12 C 4.016524 3.249357 4.118050 5.085424 3.651845 13 H 4.487109 3.471748 4.843027 5.895503 3.527395 14 C 4.781141 4.471883 4.066586 4.709299 5.380490 15 H 5.838281 5.568462 5.089168 5.604772 6.435041 16 H 4.888961 4.586332 3.985051 4.614159 5.601468 17 C 4.781095 4.066522 4.471779 5.380443 4.709239 18 H 5.838308 5.089091 5.568443 6.435133 5.604674 19 H 4.888626 3.984808 4.585827 5.600966 4.614060 20 C 3.350640 3.520763 3.017443 3.481740 4.308404 21 H 3.336022 3.881637 3.076216 3.211543 4.613118 22 C 3.350765 3.017318 3.521021 4.308832 3.481420 23 H 3.336302 3.076125 3.882052 4.613750 3.211159 6 7 8 9 10 6 C 0.000000 7 H 1.090025 0.000000 8 C 1.350957 2.219253 0.000000 9 H 2.219257 2.766140 1.090025 0.000000 10 C 2.845080 2.777659 3.449236 3.937245 0.000000 11 H 3.254387 2.940778 4.167273 4.745602 1.101770 12 C 3.449190 3.937117 2.844980 2.777467 2.814947 13 H 4.167231 4.745443 3.254298 2.940515 3.915516 14 C 3.112482 2.831103 3.426985 3.496645 1.482931 15 H 4.200856 3.801029 4.547854 4.545770 2.112802 16 H 2.807141 2.193628 3.307995 3.329169 2.133333 17 C 3.426758 3.496296 3.112338 2.830993 2.546343 18 H 4.547632 4.545408 4.200640 3.800734 3.284808 19 H 3.307348 3.328345 2.806712 2.193329 3.306116 20 C 3.042464 3.425750 3.348490 3.967437 1.344273 21 H 3.583452 4.025729 4.021386 4.798529 2.140790 22 C 3.348570 3.967507 3.042377 3.425577 2.425573 23 H 4.021546 4.798678 3.583385 4.025512 3.394747 11 12 13 14 15 11 H 0.000000 12 C 3.915513 0.000000 13 H 5.015141 1.101770 0.000000 14 C 2.193696 2.546338 3.527901 0.000000 15 H 2.525964 3.284612 4.201030 1.126494 0.000000 16 H 2.495789 3.306293 4.194831 1.124680 1.798993 17 C 3.527898 1.482932 2.193694 1.522146 2.165491 18 H 4.201241 2.112817 2.525855 2.165487 2.247060 19 H 4.194615 2.133329 2.495892 2.171349 2.886130 20 C 2.135084 2.425577 3.438174 2.489254 3.162852 21 H 2.497679 3.394747 4.313364 3.497506 4.078808 22 C 3.438173 1.344274 2.135082 2.898377 3.641043 23 H 4.313370 2.140788 2.497672 3.998241 4.709226 16 17 18 19 20 16 H 0.000000 17 C 2.171345 0.000000 18 H 2.885933 1.126492 0.000000 19 H 2.266433 1.124681 1.798987 0.000000 20 C 3.258739 2.898393 3.641288 3.728325 0.000000 21 H 4.186027 3.998258 4.709517 4.807303 1.101223 22 C 3.728507 2.489262 3.163000 3.258637 1.448106 23 H 4.807524 3.497511 4.078935 4.185942 2.187134 21 22 23 21 H 0.000000 22 C 2.187133 0.000000 23 H 2.465883 1.101224 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): 1.1996075 0.7739023 0.6090506 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 459.5988610963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000287 0.000000 0.000038 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.818206648613E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.66D-07 Max=5.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.05D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.46D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.72D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000841645 -0.000000096 0.000157039 2 6 -0.001504636 0.000004167 -0.000813718 3 6 -0.001504584 -0.000004069 -0.000814012 4 8 -0.000832876 0.000056299 0.000184554 5 8 -0.000834862 -0.000056392 0.000183439 6 6 -0.003078504 0.000011024 -0.002500726 7 1 -0.000296599 0.000006593 -0.000255469 8 6 -0.003077840 -0.000010371 -0.002499740 9 1 -0.000296410 -0.000006517 -0.000255245 10 6 0.002769473 -0.000108709 0.001794258 11 1 0.000359007 0.000007426 0.000253179 12 6 0.002769773 0.000108665 0.001794034 13 1 0.000359033 -0.000007418 0.000253105 14 6 0.001576060 -0.000011393 0.000761613 15 1 0.000139106 -0.000003679 -0.000095102 16 1 -0.000024395 0.000017722 0.000116596 17 6 0.001577081 0.000010738 0.000762689 18 1 0.000139208 0.000003426 -0.000094784 19 1 -0.000024102 -0.000017590 0.000116687 20 6 0.001238662 -0.000020737 0.000459129 21 1 0.000075328 0.000003542 0.000016845 22 6 0.001238462 0.000020892 0.000458856 23 1 0.000075261 -0.000003524 0.000016774 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078504 RMS 0.001019518 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 = 0.000000086 at pt 69 Maximum DWI gradient std dev = 0.004038177 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 5.17528 # 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 8 0 -2.104786 0.000032 0.252598 2 6 0 -1.491826 1.136680 -0.312909 3 6 0 -1.491917 -1.136664 -0.312915 4 8 0 -1.884621 -2.224410 0.067481 5 8 0 -1.884393 2.224458 0.067537 6 6 0 -0.461157 -0.675388 -1.294191 7 1 0 0.142375 -1.382750 -1.863056 8 6 0 -0.461128 0.675324 -1.294213 9 1 0 0.142408 1.382648 -1.863122 10 6 0 1.664322 -1.407883 0.499608 11 1 0 1.632310 -2.508379 0.457663 12 6 0 1.664517 1.407894 0.499190 13 1 0 1.632695 2.508385 0.456960 14 6 0 2.567033 -0.761263 -0.483154 15 1 0 3.612001 -1.124128 -0.270859 16 1 0 2.310517 -1.133049 -1.513297 17 6 0 2.567010 0.760861 -0.483501 18 1 0 3.612023 1.123850 -0.271646 19 1 0 2.310220 1.132176 -1.513747 20 6 0 0.961245 -0.723931 1.418464 21 1 0 0.338297 -1.232438 2.170815 22 6 0 0.961379 0.724310 1.418274 23 1 0 0.338578 1.233131 2.170535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409783 0.000000 3 C 1.409784 2.273345 0.000000 4 O 2.242963 3.405277 1.217418 0.000000 5 O 2.242965 1.217418 3.405279 4.448868 0.000000 6 C 2.355899 2.304080 1.496043 2.505966 3.505568 7 H 3.381983 3.379511 2.265923 2.923025 4.565843 8 C 2.355898 1.496044 2.304078 3.505567 2.505965 9 H 3.381978 2.265917 3.379511 4.565845 2.923014 10 C 4.031056 4.134762 3.270412 3.667212 5.096465 11 H 4.505559 4.862146 3.498026 3.549885 5.909242 12 C 4.031194 3.270408 4.134897 5.096703 3.667133 13 H 4.505815 3.498129 4.862334 5.909531 3.549954 14 C 4.790281 4.483917 4.079827 4.718180 5.388226 15 H 5.849734 5.582300 5.104106 5.615865 6.444989 16 H 4.888472 4.588073 3.987410 4.614012 5.600817 17 C 4.790238 4.079767 4.483815 5.388177 4.718130 18 H 5.849761 5.104032 5.582278 6.445071 5.615778 19 H 4.888149 3.987178 4.587579 5.600325 4.613926 20 C 3.359153 3.532292 3.030846 3.489347 4.314586 21 H 3.341735 3.889854 3.086709 3.217046 4.616737 22 C 3.359278 3.030719 3.532549 4.315010 3.489033 23 H 3.342012 3.086613 3.890265 4.617363 3.216664 6 7 8 9 10 6 C 0.000000 7 H 1.090055 0.000000 8 C 1.350712 2.218889 0.000000 9 H 2.218892 2.765398 1.090055 0.000000 10 C 2.876095 2.810540 3.474921 3.960527 0.000000 11 H 3.288077 2.978705 4.193747 4.769270 1.101760 12 C 3.474877 3.960406 2.875990 2.810333 2.815777 13 H 4.193705 4.769115 3.287980 2.978426 3.916627 14 C 3.136095 2.858206 3.448385 3.518447 1.482844 15 H 4.223646 3.826261 4.568989 4.566979 2.113667 16 H 2.817736 2.210321 3.316659 3.339431 2.131874 17 C 3.448163 3.518110 3.135951 2.858088 2.546527 18 H 4.568769 4.566627 4.223431 3.825963 3.286038 19 H 3.316025 3.338625 2.817317 2.210024 3.304948 20 C 3.063345 3.445716 3.367443 3.984592 1.344025 21 H 3.599403 4.041422 4.035475 4.811413 2.140574 22 C 3.367525 3.984670 3.063251 3.445530 2.425762 23 H 4.035634 4.811567 3.599327 4.041191 3.394782 11 12 13 14 15 11 H 0.000000 12 C 3.916625 0.000000 13 H 5.016764 1.101760 0.000000 14 C 2.193458 2.546523 3.528087 0.000000 15 H 2.523107 3.285849 4.200300 1.126364 0.000000 16 H 2.497235 3.305120 4.195402 1.124820 1.799331 17 C 3.528085 1.482844 2.193456 1.522125 2.165735 18 H 4.200505 2.113681 2.523002 2.165731 2.247979 19 H 4.195194 2.131870 2.497334 2.170987 2.886228 20 C 2.134881 2.425765 3.438488 2.489197 3.168671 21 H 2.497475 3.394782 4.313528 3.497545 4.085418 22 C 3.438488 1.344025 2.134880 2.898358 3.646325 23 H 4.313533 2.140572 2.497469 3.998210 4.715121 16 17 18 19 20 16 H 0.000000 17 C 2.170983 0.000000 18 H 2.886037 1.126363 0.000000 19 H 2.265225 1.124821 1.799326 0.000000 20 C 3.253173 2.898372 3.646559 3.723268 0.000000 21 H 4.179978 3.998225 4.715399 4.801654 1.101216 22 C 3.723448 2.489203 3.168812 3.253071 1.448241 23 H 4.801871 3.497550 4.085539 4.179892 2.187102 21 22 23 21 H 0.000000 22 C 2.187102 0.000000 23 H 2.465569 1.101216 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): 1.1969853 0.7683165 0.6062386 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 459.0322786299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000285 0.000000 0.000041 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.824689728192E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.57D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.03D-07 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.44D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=2.67D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000817081 -0.000000088 0.000106989 2 6 -0.001427728 0.000004116 -0.000775473 3 6 -0.001427692 -0.000004028 -0.000775746 4 8 -0.000823941 0.000055190 0.000122376 5 8 -0.000825740 -0.000055264 0.000121399 6 6 -0.002920577 0.000007162 -0.002348484 7 1 -0.000289748 0.000006600 -0.000246678 8 6 -0.002919967 -0.000006577 -0.002347597 9 1 -0.000289575 -0.000006528 -0.000246482 10 6 0.002564901 -0.000084957 0.001651864 11 1 0.000323845 0.000007772 0.000227512 12 6 0.002565147 0.000084908 0.001651647 13 1 0.000323865 -0.000007763 0.000227445 14 6 0.001487841 -0.000010502 0.000723522 15 1 0.000129781 -0.000003397 -0.000081404 16 1 -0.000014745 0.000015726 0.000109394 17 6 0.001488733 0.000009912 0.000724444 18 1 0.000129873 0.000003175 -0.000081128 19 1 -0.000014489 -0.000015611 0.000109469 20 6 0.001291774 -0.000015038 0.000534644 21 1 0.000086999 0.000003005 0.000028987 22 6 0.001291589 0.000015176 0.000534379 23 1 0.000086938 -0.000002988 0.000028920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920577 RMS 0.000964189 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.003773652 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 5.43407 # 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 8 0 -2.107744 0.000031 0.252963 2 6 0 -1.498526 1.136664 -0.316545 3 6 0 -1.498616 -1.136648 -0.316552 4 8 0 -1.887607 -2.224282 0.067844 5 8 0 -1.887385 2.224330 0.067897 6 6 0 -0.474832 -0.675279 -1.305261 7 1 0 0.126428 -1.382399 -1.876881 8 6 0 -0.474799 0.675218 -1.305279 9 1 0 0.126470 1.382300 -1.876935 10 6 0 1.676240 -1.408221 0.507250 11 1 0 1.649940 -2.509023 0.469948 12 6 0 1.676437 1.408232 0.506831 13 1 0 1.650326 2.509029 0.469241 14 6 0 2.573961 -0.761255 -0.479729 15 1 0 3.620136 -1.124570 -0.274929 16 1 0 2.309513 -1.132487 -1.508209 17 6 0 2.573942 0.760851 -0.480071 18 1 0 3.620160 1.124279 -0.275702 19 1 0 2.309230 1.131619 -1.508652 20 6 0 0.967542 -0.723985 1.421246 21 1 0 0.343551 -1.232293 2.172852 22 6 0 0.967676 0.724364 1.421055 23 1 0 0.343829 1.232987 2.172569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409759 0.000000 3 C 1.409760 2.273312 0.000000 4 O 2.242833 3.405158 1.217384 0.000000 5 O 2.242835 1.217384 3.405160 4.448612 0.000000 6 C 2.355952 2.304050 1.496176 2.506145 3.505510 7 H 3.382140 3.379468 2.266228 2.923535 4.565753 8 C 2.355951 1.496176 2.304049 3.505510 2.506144 9 H 3.382136 2.266223 3.379468 4.565754 2.923525 10 C 4.045538 4.151411 3.291218 3.682396 5.107629 11 H 4.523564 4.880824 3.523549 3.571695 5.922748 12 C 4.045677 3.291213 4.151546 5.107864 3.682323 13 H 4.523819 3.523651 4.881011 5.923034 3.571769 14 C 4.799454 4.495984 4.093095 4.727142 5.396037 15 H 5.861059 5.596035 5.118935 5.626908 6.454878 16 H 4.888404 4.590237 3.990227 4.614302 5.600561 17 C 4.799414 4.093039 4.495884 5.395985 4.727101 18 H 5.861084 5.118864 5.596010 6.454951 5.626831 19 H 4.888092 3.990006 4.589753 5.600077 4.614229 20 C 3.368453 3.544492 3.045024 3.497781 4.321426 21 H 3.348649 3.899013 3.098364 3.223844 4.621272 22 C 3.368576 3.044896 3.544748 4.321844 3.497471 23 H 3.348922 3.098263 3.899422 4.621891 3.223464 6 7 8 9 10 6 C 0.000000 7 H 1.090083 0.000000 8 C 1.350497 2.218556 0.000000 9 H 2.218560 2.764700 1.090083 0.000000 10 C 2.906804 2.843706 3.500422 3.984110 0.000000 11 H 3.320939 3.016285 4.219637 4.792830 1.101748 12 C 3.500379 3.983997 2.906694 2.843486 2.816453 13 H 4.219594 4.792679 3.320835 3.015991 3.917520 14 C 3.159752 2.885875 3.469860 3.540795 1.482766 15 H 4.246434 3.852106 4.590137 4.588739 2.114472 16 H 2.828923 2.228057 3.325865 3.350492 2.130525 17 C 3.469644 3.540469 3.159609 2.885749 2.546673 18 H 4.589919 4.588396 4.246219 3.851804 3.287156 19 H 3.325244 3.349703 2.828513 2.227761 3.303834 20 C 3.084908 3.466789 3.387043 4.002729 1.343809 21 H 3.616253 4.058326 4.050394 4.825350 2.140383 22 C 3.387127 4.002815 3.084809 3.466590 2.425906 23 H 4.050553 4.825510 3.616170 4.058081 3.394788 11 12 13 14 15 11 H 0.000000 12 C 3.917518 0.000000 13 H 5.018052 1.101748 0.000000 14 C 2.193261 2.546669 3.528229 0.000000 15 H 2.520560 3.286975 4.199641 1.126243 0.000000 16 H 2.498598 3.304002 4.195888 1.124952 1.799659 17 C 3.528228 1.482766 2.193260 1.522106 2.165968 18 H 4.199839 2.114485 2.520460 2.165964 2.248850 19 H 4.195687 2.130520 2.498694 2.170653 2.886336 20 C 2.134713 2.425909 3.438733 2.489111 3.173914 21 H 2.497313 3.394788 4.313635 3.497540 4.091362 22 C 3.438733 1.343809 2.134711 2.898309 3.651091 23 H 4.313639 2.140382 2.497308 3.998146 4.720435 16 17 18 19 20 16 H 0.000000 17 C 2.170649 0.000000 18 H 2.886150 1.126241 0.000000 19 H 2.264106 1.124953 1.799654 0.000000 20 C 3.247995 2.898321 3.651314 3.718561 0.000000 21 H 4.174348 3.998158 4.720701 4.796399 1.101206 22 C 3.718738 2.489117 3.174050 3.247893 1.448349 23 H 4.796614 3.497544 4.091478 4.174262 2.187062 21 22 23 21 H 0.000000 22 C 2.187062 0.000000 23 H 2.465280 1.101206 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): 1.1943314 0.7627066 0.6034084 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 458.4617847379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000282 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.830822268439E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.48D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.02D-07 Max=8.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.42D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.62D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000787912 -0.000000079 0.000067742 2 6 -0.001357255 0.000003832 -0.000742241 3 6 -0.001357232 -0.000003755 -0.000742487 4 8 -0.000811489 0.000052774 0.000064976 5 8 -0.000813109 -0.000052836 0.000064129 6 6 -0.002776008 0.000004154 -0.002212143 7 1 -0.000282189 0.000006591 -0.000237149 8 6 -0.002775461 -0.000003630 -0.002211360 9 1 -0.000282034 -0.000006524 -0.000236981 10 6 0.002380371 -0.000066076 0.001525382 11 1 0.000292633 0.000007558 0.000204656 12 6 0.002380572 0.000066027 0.001525174 13 1 0.000292648 -0.000007551 0.000204595 14 6 0.001401893 -0.000009603 0.000686049 15 1 0.000121155 -0.000003071 -0.000069769 16 1 -0.000006920 0.000013897 0.000102476 17 6 0.001402664 0.000009071 0.000686833 18 1 0.000121236 0.000002877 -0.000069531 19 1 -0.000006698 -0.000013799 0.000102538 20 6 0.001334599 -0.000010348 0.000603699 21 1 0.000097078 0.000002546 0.000040010 22 6 0.001334433 0.000010473 0.000603451 23 1 0.000097024 -0.000002528 0.000039949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776008 RMS 0.000914528 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 = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.003525018 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 5.69286 # 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 8 0 -2.110745 0.000031 0.253215 2 6 0 -1.505249 1.136650 -0.320218 3 6 0 -1.505339 -1.136633 -0.320226 4 8 0 -1.890701 -2.224156 0.068018 5 8 0 -1.890485 2.224202 0.068067 6 6 0 -0.488542 -0.675183 -1.316265 7 1 0 0.110102 -1.382076 -1.890953 8 6 0 -0.488508 0.675125 -1.316280 9 1 0 0.110152 1.381980 -1.890997 10 6 0 1.687903 -1.408493 0.514711 11 1 0 1.666748 -2.509527 0.481621 12 6 0 1.688100 1.408504 0.514291 13 1 0 1.667136 2.509533 0.480910 14 6 0 2.580841 -0.761247 -0.476309 15 1 0 3.628111 -1.124984 -0.278600 16 1 0 2.308899 -1.131971 -1.503151 17 6 0 2.580826 0.760841 -0.476648 18 1 0 3.628138 1.124682 -0.279361 19 1 0 2.308628 1.131107 -1.503589 20 6 0 0.974385 -0.724026 1.424498 21 1 0 0.349676 -1.232160 2.175608 22 6 0 0.974517 0.724406 1.424305 23 1 0 0.349951 1.232855 2.175321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409735 0.000000 3 C 1.409736 2.273282 0.000000 4 O 2.242705 3.405042 1.217351 0.000000 5 O 2.242706 1.217351 3.405043 4.448358 0.000000 6 C 2.355998 2.304027 1.496297 2.506313 3.505461 7 H 3.382283 3.379429 2.266511 2.924017 4.565671 8 C 2.355997 1.496298 2.304026 3.505461 2.506312 9 H 3.382279 2.266507 3.379429 4.565673 2.924008 10 C 4.059809 4.167862 3.311770 3.697465 5.118674 11 H 4.540871 4.898889 3.548230 3.592764 5.935750 12 C 4.059949 3.311765 4.167996 5.118906 3.697398 13 H 4.541127 3.548329 4.899076 5.936034 3.592843 14 C 4.808610 4.508049 4.106354 4.736146 5.403889 15 H 5.872219 5.609643 5.133632 5.637873 6.464684 16 H 4.888712 4.592787 3.993462 4.614984 5.600665 17 C 4.808573 4.106301 4.507950 5.403834 4.736113 18 H 5.872245 5.133563 5.609616 6.464748 5.637806 19 H 4.888410 3.993251 4.592313 5.600188 4.614923 20 C 3.378489 3.557349 3.059957 3.507014 4.328907 21 H 3.356719 3.909112 3.111172 3.231916 4.626715 22 C 3.378612 3.059828 3.557603 4.329320 3.506709 23 H 3.356988 3.111066 3.909517 4.627329 3.231538 6 7 8 9 10 6 C 0.000000 7 H 1.090109 0.000000 8 C 1.350308 2.218256 0.000000 9 H 2.218259 2.764056 1.090109 0.000000 10 C 2.937197 2.877042 3.525727 4.007925 0.000000 11 H 3.352982 3.053424 4.244948 4.816237 1.101735 12 C 3.525686 4.007819 2.937082 2.876809 2.816997 13 H 4.244904 4.816089 3.352871 3.053116 3.918227 14 C 3.183402 2.913966 3.491363 3.563575 1.482695 15 H 4.269181 3.878423 4.611260 4.610936 2.115213 16 H 2.840644 2.246698 3.335566 3.362270 2.129288 17 C 3.491152 3.563261 3.183259 2.913833 2.546785 18 H 4.611045 4.610601 4.268966 3.878118 3.288166 19 H 3.334957 3.361497 2.840242 2.246401 3.302787 20 C 3.107141 3.488872 3.407277 4.021774 1.343620 21 H 3.634008 4.076369 4.066149 4.840287 2.140215 22 C 3.407363 4.021867 3.107037 3.488662 2.426013 23 H 4.066307 4.840452 3.633916 4.076111 3.394770 11 12 13 14 15 11 H 0.000000 12 C 3.918226 0.000000 13 H 5.019061 1.101735 0.000000 14 C 2.193097 2.546782 3.528333 0.000000 15 H 2.518301 3.287990 4.199047 1.126130 0.000000 16 H 2.499867 3.302950 4.196297 1.125075 1.799971 17 C 3.528332 1.482696 2.193097 1.522088 2.166187 18 H 4.199240 2.115227 2.518204 2.166183 2.249666 19 H 4.196103 2.129282 2.499961 2.170347 2.886447 20 C 2.134572 2.426016 3.438920 2.489007 3.178612 21 H 2.497186 3.394770 4.313696 3.497502 4.096676 22 C 3.438919 1.343621 2.134571 2.898237 3.655364 23 H 4.313699 2.140214 2.497181 3.998057 4.725195 16 17 18 19 20 16 H 0.000000 17 C 2.170343 0.000000 18 H 2.886267 1.126128 0.000000 19 H 2.263078 1.125076 1.799967 0.000000 20 C 3.243220 2.898248 3.655579 3.714218 0.000000 21 H 4.169156 3.998068 4.725451 4.791556 1.101194 22 C 3.714392 2.489011 3.178742 3.243119 1.448432 23 H 4.791767 3.497505 4.096788 4.169070 2.187016 21 22 23 21 H 0.000000 22 C 2.187015 0.000000 23 H 2.465016 1.101194 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): 1.1916433 0.7570866 0.6005663 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 457.8883708153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000280 0.000000 0.000050 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.836639244660E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.40D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.00D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.57D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000755738 -0.000000074 0.000036723 2 6 -0.001292133 0.000003382 -0.000712723 3 6 -0.001292110 -0.000003316 -0.000712940 4 8 -0.000796896 0.000049557 0.000012418 5 8 -0.000798338 -0.000049609 0.000011687 6 6 -0.002642230 0.000001816 -0.002088315 7 1 -0.000274027 0.000006557 -0.000227165 8 6 -0.002641753 -0.000001349 -0.002087644 9 1 -0.000273890 -0.000006495 -0.000227022 10 6 0.002213244 -0.000051135 0.001412364 11 1 0.000264861 0.000006990 0.000184268 12 6 0.002213412 0.000051087 0.001412169 13 1 0.000264873 -0.000006984 0.000184213 14 6 0.001318801 -0.000008732 0.000649388 15 1 0.000113151 -0.000002716 -0.000059874 16 1 -0.000000617 0.000012227 0.000095875 17 6 0.001319461 0.000008256 0.000650051 18 1 0.000113220 0.000002547 -0.000059670 19 1 -0.000000427 -0.000012144 0.000095927 20 6 0.001367965 -0.000006556 0.000665405 21 1 0.000105698 0.000002159 0.000049869 22 6 0.001367822 0.000006673 0.000665179 23 1 0.000105652 -0.000002141 0.000049815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642230 RMS 0.000869529 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 = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003304337 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 5.95165 # 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 8 0 -2.113769 0.000031 0.253370 2 6 0 -1.511988 1.136635 -0.323931 3 6 0 -1.512079 -1.136618 -0.323940 4 8 0 -1.893893 -2.224033 0.067998 5 8 0 -1.893683 2.224079 0.068045 6 6 0 -0.502273 -0.675099 -1.327200 7 1 0 0.093471 -1.381783 -1.905192 8 6 0 -0.502236 0.675043 -1.327211 9 1 0 0.093529 1.381689 -1.905227 10 6 0 1.699308 -1.408710 0.521996 11 1 0 1.682762 -2.509915 0.492697 12 6 0 1.699507 1.408721 0.521575 13 1 0 1.683150 2.509921 0.491983 14 6 0 2.587648 -0.761241 -0.472909 15 1 0 3.635916 -1.125367 -0.281909 16 1 0 2.308631 -1.131500 -1.498143 17 6 0 2.587636 0.760832 -0.473245 18 1 0 3.635944 1.125054 -0.282659 19 1 0 2.308372 1.130640 -1.498575 20 6 0 0.981746 -0.724058 1.428214 21 1 0 0.356640 -1.232039 2.179076 22 6 0 0.981878 0.724439 1.428020 23 1 0 0.356911 1.232735 2.178786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409711 0.000000 3 C 1.409712 2.273253 0.000000 4 O 2.242580 3.404930 1.217320 0.000000 5 O 2.242582 1.217320 3.404931 4.448111 0.000000 6 C 2.356038 2.304008 1.496408 2.506467 3.505418 7 H 3.382411 3.379396 2.266771 2.924462 4.565597 8 C 2.356037 1.496408 2.304007 3.505418 2.506466 9 H 3.382408 2.266768 3.379396 4.565599 2.924454 10 C 4.073852 4.184113 3.332064 3.712407 5.129601 11 H 4.557494 4.916365 3.572093 3.613109 5.948276 12 C 4.073992 3.332058 4.184247 5.129829 3.712345 13 H 4.557749 3.572190 4.916550 5.948556 3.613193 14 C 4.817710 4.520082 4.119570 4.745161 5.411754 15 H 5.883189 5.623107 5.148178 5.648742 6.474389 16 H 4.889353 4.595688 3.997074 4.616019 5.601098 17 C 4.817675 4.119520 4.519985 5.411697 4.745135 18 H 5.883214 5.148111 5.623078 6.474445 5.648683 19 H 4.889061 3.996871 4.595222 5.600626 4.615969 20 C 3.389215 3.570841 3.075615 3.517018 4.337011 21 H 3.365897 3.920132 3.125109 3.241235 4.633050 22 C 3.389336 3.075485 3.571094 4.337419 3.516717 23 H 3.366162 3.124998 3.920535 4.633658 3.240858 6 7 8 9 10 6 C 0.000000 7 H 1.090133 0.000000 8 C 1.350141 2.217986 0.000000 9 H 2.217988 2.763472 1.090133 0.000000 10 C 2.967267 2.910443 3.550829 4.031906 0.000000 11 H 3.384222 3.090049 4.269688 4.839451 1.101720 12 C 3.550789 4.031806 2.967147 2.910200 2.817430 13 H 4.269643 4.839307 3.384104 3.089728 3.918779 14 C 3.206999 2.942350 3.512851 3.586685 1.482632 15 H 4.291851 3.905088 4.632324 4.633464 2.115891 16 H 2.852842 2.266112 3.345712 3.374687 2.128163 17 C 3.512645 3.586381 3.206856 2.942211 2.546869 18 H 4.632112 4.633137 4.291636 3.904778 3.289071 19 H 3.345114 3.373928 2.852447 2.265815 3.301812 20 C 3.130018 3.511869 3.428126 4.041649 1.343456 21 H 3.652654 4.095476 4.082729 4.856165 2.140067 22 C 3.428213 4.041749 3.129909 3.511649 2.426089 23 H 4.082886 4.856334 3.652556 4.095207 3.394733 11 12 13 14 15 11 H 0.000000 12 C 3.918778 0.000000 13 H 5.019837 1.101720 0.000000 14 C 2.192961 2.546866 3.528404 0.000000 15 H 2.516307 3.288900 4.198514 1.126026 0.000000 16 H 2.501037 3.301971 4.196639 1.125188 1.800263 17 C 3.528403 1.482633 2.192960 1.522072 2.166390 18 H 4.198702 2.115904 2.516214 2.166386 2.250421 19 H 4.196451 2.128157 2.501128 2.170069 2.886558 20 C 2.134455 2.426091 3.439058 2.488889 3.182795 21 H 2.497086 3.394733 4.313720 3.497438 4.101399 22 C 3.439057 1.343456 2.134454 2.898149 3.659174 23 H 4.313723 2.140066 2.497082 3.997951 4.729432 16 17 18 19 20 16 H 0.000000 17 C 2.170065 0.000000 18 H 2.886382 1.126024 0.000000 19 H 2.262141 1.125189 1.800260 0.000000 20 C 3.238857 2.898159 3.659380 3.710247 0.000000 21 H 4.164411 3.997960 4.729679 4.787132 1.101180 22 C 3.710419 2.488893 3.182920 3.238757 1.448497 23 H 4.787340 3.497441 4.101507 4.164325 2.186965 21 22 23 21 H 0.000000 22 C 2.186965 0.000000 23 H 2.464774 1.101180 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): 1.1889212 0.7514683 0.5977171 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 457.3129852008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000279 0.000000 0.000055 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.842169585442E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.86D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.52D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000721956 -0.000000067 0.000011885 2 6 -0.001231507 0.000002845 -0.000685883 3 6 -0.001231482 -0.000002784 -0.000686061 4 8 -0.000781159 0.000045904 -0.000035345 5 8 -0.000782437 -0.000045955 -0.000035970 6 6 -0.002517275 0.000000023 -0.001974446 7 1 -0.000265390 0.000006494 -0.000216948 8 6 -0.002516865 0.000000391 -0.001973873 9 1 -0.000265271 -0.000006437 -0.000216829 10 6 0.002061477 -0.000039355 0.001310969 11 1 0.000240113 0.000006223 0.000166066 12 6 0.002061622 0.000039313 0.001310793 13 1 0.000240125 -0.000006218 0.000166020 14 6 0.001239018 -0.000007915 0.000613705 15 1 0.000105712 -0.000002344 -0.000051477 16 1 0.000004393 0.000010708 0.000089620 17 6 0.001239574 0.000007488 0.000614259 18 1 0.000105770 0.000002198 -0.000051306 19 1 0.000004554 -0.000010639 0.000089664 20 6 0.001392612 -0.000003565 0.000719187 21 1 0.000112959 0.000001841 0.000058517 22 6 0.001392495 0.000003674 0.000718986 23 1 0.000112920 -0.000001823 0.000058469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517275 RMS 0.000828399 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 = 0.000000031 at pt 69 Maximum DWI gradient std dev = 0.003118534 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 6.21045 # 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 8 0 -2.116799 0.000031 0.253439 2 6 0 -1.518739 1.136621 -0.327684 3 6 0 -1.518829 -1.136603 -0.327694 4 8 0 -1.897175 -2.223916 0.067785 5 8 0 -1.896969 2.223961 0.067830 6 6 0 -0.516009 -0.675024 -1.338057 7 1 0 0.076604 -1.381520 -1.919528 8 6 0 -0.515970 0.674970 -1.338065 9 1 0 0.076669 1.381429 -1.919555 10 6 0 1.710462 -1.408880 0.529113 11 1 0 1.698013 -2.510209 0.503199 12 6 0 1.710661 1.408891 0.528691 13 1 0 1.698403 2.510215 0.502482 14 6 0 2.594362 -0.761234 -0.469540 15 1 0 3.643543 -1.125717 -0.284893 16 1 0 2.308669 -1.131075 -1.493198 17 6 0 2.594353 0.760823 -0.469873 18 1 0 3.643573 1.125394 -0.285633 19 1 0 2.308419 1.130218 -1.493626 20 6 0 0.989598 -0.724082 1.432382 21 1 0 0.364405 -1.231929 2.183241 22 6 0 0.989729 0.724463 1.432187 23 1 0 0.364674 1.232626 2.182948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409687 0.000000 3 C 1.409688 2.273225 0.000000 4 O 2.242463 3.404823 1.217291 0.000000 5 O 2.242464 1.217291 3.404824 4.447877 0.000000 6 C 2.356074 2.303992 1.496508 2.506607 3.505379 7 H 3.382525 3.379367 2.267008 2.924867 4.565531 8 C 2.356073 1.496509 2.303991 3.505378 2.506606 9 H 3.382523 2.267004 3.379367 4.565532 2.924860 10 C 4.087658 4.200169 3.352100 3.727217 5.140416 11 H 4.573453 4.933278 3.595170 3.632758 5.960354 12 C 4.087799 3.352094 4.200302 5.140642 3.727161 13 H 4.573709 3.595266 4.933463 5.960632 3.632845 14 C 4.826723 4.532061 4.132718 4.754162 5.419614 15 H 5.893949 5.636413 5.162560 5.659503 6.483982 16 H 4.890287 4.598904 4.001021 4.617368 5.601827 17 C 4.826690 4.132671 4.531965 5.419554 4.754143 18 H 5.893974 5.162495 5.636381 6.484032 5.659452 19 H 4.890002 4.000825 4.598446 5.601361 4.617327 20 C 3.400581 3.584941 3.091965 3.527759 4.345714 21 H 3.376127 3.932048 3.140135 3.251759 4.640254 22 C 3.400701 3.091833 3.585194 4.346118 3.527463 23 H 3.376389 3.140021 3.932448 4.640857 3.251385 6 7 8 9 10 6 C 0.000000 7 H 1.090154 0.000000 8 C 1.349993 2.217745 0.000000 9 H 2.217747 2.762948 1.090154 0.000000 10 C 2.997005 2.943821 3.575721 4.055993 0.000000 11 H 3.414678 3.126102 4.293872 4.862442 1.101704 12 C 3.575683 4.055898 2.996882 2.943568 2.817771 13 H 4.293827 4.862300 3.414555 3.125771 3.919204 14 C 3.230505 2.970913 3.534286 3.610032 1.482576 15 H 4.314412 3.931987 4.653298 4.656231 2.116504 16 H 2.865459 2.286175 3.356255 3.387666 2.127150 17 C 3.534084 3.609736 3.230362 2.970768 2.546929 18 H 4.653087 4.655910 4.314197 3.931674 3.289875 19 H 3.355666 3.386919 2.865070 2.285877 3.300916 20 C 3.153505 3.535687 3.449559 4.062277 1.343312 21 H 3.672167 4.115570 4.100112 4.872921 2.139935 22 C 3.449647 4.062383 3.153391 3.535457 2.426139 23 H 4.100269 4.873094 3.672063 4.115291 3.394682 11 12 13 14 15 11 H 0.000000 12 C 3.919203 0.000000 13 H 5.020424 1.101704 0.000000 14 C 2.192846 2.546927 3.528449 0.000000 15 H 2.514556 3.289709 4.198038 1.125932 0.000000 16 H 2.502101 3.301072 4.196922 1.125291 1.800532 17 C 3.528448 1.482576 2.192846 1.522058 2.166575 18 H 4.198222 2.116517 2.514467 2.166572 2.251111 19 H 4.196739 2.127143 2.502191 2.169818 2.886664 20 C 2.134358 2.426141 3.439156 2.488765 3.186497 21 H 2.497009 3.394682 4.313715 3.497357 4.105571 22 C 3.439155 1.343313 2.134357 2.898052 3.662547 23 H 4.313718 2.139934 2.497005 3.997834 4.733180 16 17 18 19 20 16 H 0.000000 17 C 2.169813 0.000000 18 H 2.886492 1.125930 0.000000 19 H 2.261294 1.125292 1.800529 0.000000 20 C 3.234905 2.898060 3.662747 3.706648 0.000000 21 H 4.160113 3.997842 4.733419 4.783125 1.101165 22 C 3.706818 2.488769 3.186619 3.234805 1.448545 23 H 4.783330 3.497359 4.105675 4.160027 2.186912 21 22 23 21 H 0.000000 22 C 2.186911 0.000000 23 H 2.464554 1.101165 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): 1.1861674 0.7458619 0.5948650 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 456.7365194429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000277 0.000000 0.000062 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.847437419317E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.72D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.37D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000687681 -0.000000063 -0.000008287 2 6 -0.001174766 0.000002256 -0.000660988 3 6 -0.001174733 -0.000002210 -0.000661136 4 8 -0.000764960 0.000042069 -0.000078382 5 8 -0.000766083 -0.000042114 -0.000078916 6 6 -0.002399645 -0.000001335 -0.001868612 7 1 -0.000256400 0.000006400 -0.000206672 8 6 -0.002399297 0.000001704 -0.001868130 9 1 -0.000256300 -0.000006347 -0.000206575 10 6 0.001923402 -0.000030094 0.001219718 11 1 0.000218074 0.000005372 0.000149845 12 6 0.001923536 0.000030056 0.001219565 13 1 0.000218085 -0.000005368 0.000149805 14 6 0.001162843 -0.000007166 0.000579117 15 1 0.000098782 -0.000001969 -0.000044385 16 1 0.000008299 0.000009340 0.000083732 17 6 0.001163307 0.000006789 0.000579578 18 1 0.000098831 0.000001842 -0.000044244 19 1 0.000008432 -0.000009283 0.000083770 20 6 0.001409230 -0.000001282 0.000764758 21 1 0.000118971 0.000001587 0.000065950 22 6 0.001409135 0.000001387 0.000764581 23 1 0.000118938 -0.000001569 0.000065908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399645 RMS 0.000790501 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 69 Maximum DWI gradient std dev = 0.002969931 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 6.46924 # 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 8 0 -2.119824 0.000030 0.253431 2 6 0 -1.525494 1.136608 -0.331476 3 6 0 -1.525584 -1.136589 -0.331486 4 8 0 -1.900541 -2.223806 0.067381 5 8 0 -1.900340 2.223852 0.067424 6 6 0 -0.529734 -0.674957 -1.348830 7 1 0 0.059559 -1.381286 -1.933900 8 6 0 -0.529693 0.674905 -1.348835 9 1 0 0.059630 1.381198 -1.933920 10 6 0 1.721371 -1.409013 0.536070 11 1 0 1.712544 -2.510427 0.513153 12 6 0 1.721571 1.409023 0.535647 13 1 0 1.712935 2.510433 0.512433 14 6 0 2.600967 -0.761228 -0.466211 15 1 0 3.650988 -1.126032 -0.287591 16 1 0 2.308972 -1.130694 -1.488327 17 6 0 2.600961 0.760815 -0.466542 18 1 0 3.651020 1.125701 -0.288322 19 1 0 2.308731 1.129840 -1.488751 20 6 0 0.997911 -0.724099 1.436986 21 1 0 0.372931 -1.231828 2.188078 22 6 0 0.998042 0.724481 1.436790 23 1 0 0.373198 1.232526 2.187782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409663 0.000000 3 C 1.409664 2.273197 0.000000 4 O 2.242353 3.404721 1.217263 0.000000 5 O 2.242354 1.217263 3.404722 4.447658 0.000000 6 C 2.356105 2.303978 1.496599 2.506731 3.505342 7 H 3.382626 3.379341 2.267220 2.925228 4.565471 8 C 2.356104 1.496599 2.303977 3.505342 2.506730 9 H 3.382624 2.267217 3.379341 4.565472 2.925222 10 C 4.101228 4.216036 3.371882 3.741899 5.151129 11 H 4.588779 4.949662 3.617502 3.651746 5.972018 12 C 4.101369 3.371876 4.216169 5.151351 3.741847 13 H 4.589035 3.617596 4.949845 5.972294 3.651837 14 C 4.835625 4.543965 4.145778 4.763133 5.427452 15 H 5.904489 5.649552 5.176769 5.670149 6.493459 16 H 4.891471 4.602401 4.005264 4.618996 5.602825 17 C 4.835594 4.145733 4.543870 5.427390 4.763120 18 H 5.904513 5.176706 5.649518 6.493501 5.670105 19 H 4.891193 4.005074 4.601949 5.602363 4.618964 20 C 3.412541 3.599620 3.108967 3.539204 4.354994 21 H 3.387353 3.944826 3.156205 3.263441 4.648296 22 C 3.412661 3.108834 3.599871 4.355394 3.538912 23 H 3.387612 3.156088 3.945224 4.648894 3.263069 6 7 8 9 10 6 C 0.000000 7 H 1.090172 0.000000 8 C 1.349862 2.217531 0.000000 9 H 2.217533 2.762484 1.090172 0.000000 10 C 3.026411 2.977102 3.600399 4.080136 0.000000 11 H 3.444378 3.161548 4.317519 4.885185 1.101688 12 C 3.600361 4.080046 3.026284 2.976841 2.818036 13 H 4.317472 4.885046 3.444250 3.161207 3.919526 14 C 3.253882 2.999556 3.555635 3.633532 1.482525 15 H 4.336835 3.959021 4.674154 4.679151 2.117054 16 H 2.878439 2.306770 3.367145 3.401131 2.126245 17 C 3.555436 3.633244 3.253739 2.999406 2.546971 18 H 4.673944 4.678836 4.336620 3.958706 3.290584 19 H 3.366564 3.400395 2.878054 2.306472 3.300101 20 C 3.177560 3.560235 3.471540 4.083583 1.343187 21 H 3.692509 4.136573 4.118266 4.890493 2.139817 22 C 3.471628 4.083694 3.177443 3.559998 2.426169 23 H 4.118422 4.890669 3.692399 4.136285 3.394621 11 12 13 14 15 11 H 0.000000 12 C 3.919525 0.000000 13 H 5.020860 1.101688 0.000000 14 C 2.192748 2.546968 3.528472 0.000000 15 H 2.513027 3.290422 4.197615 1.125847 0.000000 16 H 2.503061 3.300254 4.197155 1.125383 1.800777 17 C 3.528472 1.482525 2.192748 1.522043 2.166743 18 H 4.197795 2.117066 2.512940 2.166739 2.251734 19 H 4.196976 2.126238 2.503148 2.169592 2.886763 20 C 2.134277 2.426171 3.439222 2.488639 3.189754 21 H 2.496949 3.394621 4.313689 3.497265 4.109232 22 C 3.439222 1.343187 2.134276 2.897950 3.665517 23 H 4.313691 2.139816 2.496945 3.997711 4.736473 16 17 18 19 20 16 H 0.000000 17 C 2.169588 0.000000 18 H 2.886594 1.125846 0.000000 19 H 2.260534 1.125385 1.800774 0.000000 20 C 3.231355 2.897957 3.665711 3.703414 0.000000 21 H 4.156253 3.997718 4.736705 4.779526 1.101149 22 C 3.703582 2.488643 3.189872 3.231256 1.448579 23 H 4.779729 3.497267 4.109334 4.156168 2.186857 21 22 23 21 H 0.000000 22 C 2.186856 0.000000 23 H 2.464354 1.101149 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): 1.1833860 0.7402762 0.5920128 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 456.1597930532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000276 0.000000 0.000068 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.852463011461E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=3.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.20D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.39D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.42D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000653794 -0.000000060 -0.000024942 2 6 -0.001121404 0.000001656 -0.000637479 3 6 -0.001121369 -0.000001613 -0.000637594 4 8 -0.000748741 0.000038213 -0.000116825 5 8 -0.000749728 -0.000038259 -0.000117281 6 6 -0.002288220 -0.000002354 -0.001769401 7 1 -0.000247176 0.000006277 -0.000196467 8 6 -0.002287935 0.000002679 -0.001769005 9 1 -0.000247091 -0.000006231 -0.000196387 10 6 0.001797662 -0.000022824 0.001137435 11 1 0.000198459 0.000004522 0.000135420 12 6 0.001797783 0.000022791 0.001137302 13 1 0.000198470 -0.000004519 0.000135386 14 6 0.001090475 -0.000006494 0.000545727 15 1 0.000092322 -0.000001600 -0.000038439 16 1 0.000011255 0.000008116 0.000078231 17 6 0.001090855 0.000006160 0.000546104 18 1 0.000092360 0.000001491 -0.000038324 19 1 0.000011364 -0.000008070 0.000078263 20 6 0.001418458 0.000000379 0.000802051 21 1 0.000123814 0.000001391 0.000072178 22 6 0.001418392 -0.000000277 0.000801905 23 1 0.000123788 -0.000001374 0.000072144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288220 RMS 0.000755326 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 = 0.000000021 at pt 69 Maximum DWI gradient std dev = 0.002856670 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 6.72804 # 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 8 0 -2.122836 0.000030 0.253353 2 6 0 -1.532251 1.136594 -0.335304 3 6 0 -1.532340 -1.136575 -0.335315 4 8 0 -1.903989 -2.223705 0.066791 5 8 0 -1.903793 2.223751 0.066831 6 6 0 -0.543435 -0.674898 -1.359509 7 1 0 0.042391 -1.381082 -1.948256 8 6 0 -0.543392 0.674848 -1.359512 9 1 0 0.042467 1.380995 -1.948270 10 6 0 1.732049 -1.409114 0.542876 11 1 0 1.726401 -2.510585 0.522591 12 6 0 1.732249 1.409124 0.542452 13 1 0 1.726792 2.510590 0.521868 14 6 0 2.607454 -0.761222 -0.462931 15 1 0 3.658253 -1.126314 -0.290040 16 1 0 2.309501 -1.130355 -1.483538 17 6 0 2.607449 0.760808 -0.463259 18 1 0 3.658286 1.125976 -0.290764 19 1 0 2.309267 1.129504 -1.483959 20 6 0 1.006656 -0.724110 1.442004 21 1 0 0.382172 -1.231736 2.193553 22 6 0 1.006786 0.724493 1.441807 23 1 0 0.382438 1.232436 2.193255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409640 0.000000 3 C 1.409641 2.273169 0.000000 4 O 2.242253 3.404626 1.217237 0.000000 5 O 2.242254 1.217237 3.404627 4.447456 0.000000 6 C 2.356132 2.303965 1.496680 2.506840 3.505307 7 H 3.382715 3.379320 2.267408 2.925547 4.565416 8 C 2.356131 1.496681 2.303964 3.505307 2.506839 9 H 3.382713 2.267405 3.379319 4.565417 2.925542 10 C 4.114565 4.231723 3.391420 3.756460 5.161750 11 H 4.603510 4.965552 3.639134 3.670121 5.983306 12 C 4.114706 3.391414 4.231856 5.161970 3.756412 13 H 4.603765 3.639227 4.965735 5.983580 3.670216 14 C 4.844400 4.555782 4.158734 4.772062 5.435260 15 H 5.914804 5.662519 5.190800 5.680680 6.502818 16 H 4.892869 4.606143 4.009762 4.620869 5.604062 17 C 4.844370 4.158690 4.555687 5.435196 4.772054 18 H 5.914827 5.190738 5.662483 6.502854 5.680642 19 H 4.892596 4.009578 4.605696 5.603602 4.620843 20 C 3.425053 3.614842 3.126578 3.551317 4.364824 21 H 3.399514 3.958424 3.173262 3.276226 4.657142 22 C 3.425172 3.126445 3.615093 4.365221 3.551028 23 H 3.399771 3.173142 3.958820 4.657737 3.275857 6 7 8 9 10 6 C 0.000000 7 H 1.090188 0.000000 8 C 1.349746 2.217342 0.000000 9 H 2.217344 2.762077 1.090188 0.000000 10 C 3.055482 3.010228 3.624860 4.104291 0.000000 11 H 3.473356 3.196366 4.340652 4.907666 1.101672 12 C 3.624823 4.104205 3.055352 3.009960 2.818239 13 H 4.340604 4.907529 3.473224 3.196017 3.919764 14 C 3.277103 3.028195 3.576868 3.657115 1.482479 15 H 4.359096 3.986107 4.694867 4.702153 2.117542 16 H 2.891724 2.327792 3.378334 3.415011 2.125444 17 C 3.576672 3.656834 3.276959 3.028040 2.546997 18 H 4.694658 4.701841 4.358880 3.985788 3.291204 19 H 3.377759 3.414284 2.891343 2.327491 3.299366 20 C 3.202136 3.585426 3.494027 4.105495 1.343077 21 H 3.713633 4.158406 4.137150 4.908816 2.139711 22 C 3.494117 4.105610 3.202016 3.585182 2.426182 23 H 4.137306 4.908994 3.713519 4.158111 3.394552 11 12 13 14 15 11 H 0.000000 12 C 3.919764 0.000000 13 H 5.021175 1.101672 0.000000 14 C 2.192664 2.546995 3.528477 0.000000 15 H 2.511697 3.291046 4.197238 1.125772 0.000000 16 H 2.503916 3.299517 4.197343 1.125466 1.800996 17 C 3.528478 1.482480 2.192664 1.522030 2.166892 18 H 4.197415 2.117555 2.511612 2.166888 2.252290 19 H 4.197168 2.125436 2.504001 2.169391 2.886853 20 C 2.134208 2.426184 3.439263 2.488515 3.192602 21 H 2.496902 3.394553 4.313646 3.497166 4.112426 22 C 3.439263 1.343078 2.134208 2.897846 3.668113 23 H 4.313648 2.139711 2.496899 3.997586 4.739348 16 17 18 19 20 16 H 0.000000 17 C 2.169387 0.000000 18 H 2.886687 1.125770 0.000000 19 H 2.259859 1.125467 1.800994 0.000000 20 C 3.228194 2.897852 3.668302 3.700532 0.000000 21 H 4.152815 3.997592 4.739573 4.776321 1.101132 22 C 3.700699 2.488518 3.192717 3.228095 1.448603 23 H 4.776522 3.497168 4.112525 4.152730 2.186801 21 22 23 21 H 0.000000 22 C 2.186801 0.000000 23 H 2.464172 1.101132 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): 1.1805823 0.7347181 0.5891626 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 455.5835453993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000275 0.000000 0.000074 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.857263454926E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=8.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=3.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.46D-08 Max=8.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.36D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000620938 -0.000000055 -0.000038930 2 6 -0.001071036 0.000001054 -0.000614958 3 6 -0.001070992 -0.000001022 -0.000615051 4 8 -0.000732768 0.000034452 -0.000150816 5 8 -0.000733628 -0.000034496 -0.000151212 6 6 -0.002182159 -0.000003103 -0.001675763 7 1 -0.000237811 0.000006130 -0.000186423 8 6 -0.002181930 0.000003390 -0.001675446 9 1 -0.000237743 -0.000006089 -0.000186361 10 6 0.001683063 -0.000017112 0.001063085 11 1 0.000181027 0.000003730 0.000122625 12 6 0.001683187 0.000017085 0.001062982 13 1 0.000181039 -0.000003728 0.000122596 14 6 0.001022026 -0.000005907 0.000513630 15 1 0.000086291 -0.000001246 -0.000033497 16 1 0.000013399 0.000007034 0.000073119 17 6 0.001022324 0.000005612 0.000513933 18 1 0.000086319 0.000001154 -0.000033408 19 1 0.000013483 -0.000006997 0.000073147 20 6 0.001420883 0.000001514 0.000831210 21 1 0.000127572 0.000001245 0.000077238 22 6 0.001420838 -0.000001416 0.000831088 23 1 0.000127553 -0.000001230 0.000077212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182159 RMS 0.000722449 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 = 0.000000017 at pt 69 Maximum DWI gradient std dev = 0.002773844 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 6.98684 # 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 8 0 -2.125831 0.000030 0.253209 2 6 0 -1.539004 1.136581 -0.339166 3 6 0 -1.539093 -1.136561 -0.339178 4 8 0 -1.907518 -2.223614 0.066018 5 8 0 -1.907325 2.223658 0.066056 6 6 0 -0.557098 -0.674845 -1.370087 7 1 0 0.025144 -1.380904 -1.962554 8 6 0 -0.557054 0.674797 -1.370089 9 1 0 0.025224 1.380820 -1.962563 10 6 0 1.742508 -1.409191 0.549541 11 1 0 1.739635 -2.510695 0.531550 12 6 0 1.742710 1.409201 0.549117 13 1 0 1.740027 2.510701 0.530825 14 6 0 2.613813 -0.761217 -0.459705 15 1 0 3.665338 -1.126563 -0.292278 16 1 0 2.310216 -1.130056 -1.478835 17 6 0 2.613811 0.760800 -0.460032 18 1 0 3.665371 1.126218 -0.292996 19 1 0 2.309988 1.129207 -1.479252 20 6 0 1.015800 -0.724117 1.447409 21 1 0 0.392084 -1.231653 2.199630 22 6 0 1.015931 0.724500 1.447212 23 1 0 0.392349 1.232353 2.199331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409617 0.000000 3 C 1.409618 2.273142 0.000000 4 O 2.242162 3.404538 1.217211 0.000000 5 O 2.242163 1.217211 3.404539 4.447272 0.000000 6 C 2.356156 2.303953 1.496753 2.506934 3.505273 7 H 3.382791 3.379301 2.267573 2.925823 4.565365 8 C 2.356155 1.496754 2.303952 3.505273 2.506933 9 H 3.382789 2.267571 3.379300 4.565366 2.925819 10 C 4.127682 4.247243 3.410726 3.770911 5.172294 11 H 4.617687 4.980987 3.660118 3.687934 5.994256 12 C 4.127824 3.410720 4.247375 5.172513 3.770867 13 H 4.617943 3.660209 4.981170 5.994528 3.688032 14 C 4.853037 4.567500 4.171575 4.780944 5.443032 15 H 5.924896 5.675314 5.204651 5.691099 6.512062 16 H 4.894444 4.610095 4.014478 4.622955 5.605510 17 C 4.853008 4.171533 4.567406 5.442965 4.780940 18 H 5.924919 5.204590 5.675275 6.512093 5.691066 19 H 4.894175 4.014298 4.609652 5.605052 4.622935 20 C 3.438073 3.630574 3.144754 3.564060 4.375177 21 H 3.412549 3.972797 3.191243 3.290054 4.666754 22 C 3.438192 3.144621 3.630824 4.375571 3.563774 23 H 3.412805 3.191121 3.973191 4.667346 3.289687 6 7 8 9 10 6 C 0.000000 7 H 1.090202 0.000000 8 C 1.349642 2.217177 0.000000 9 H 2.217179 2.761723 1.090202 0.000000 10 C 3.084222 3.043150 3.649105 4.128425 0.000000 11 H 3.501650 3.230551 4.363298 4.929877 1.101656 12 C 3.649069 4.128342 3.084090 3.042877 2.818392 13 H 4.363250 4.929742 3.501514 3.230196 3.919937 14 C 3.300141 3.056759 3.597962 3.680719 1.482438 15 H 4.381174 4.013169 4.715418 4.725172 2.117973 16 H 2.905259 2.349141 3.389772 3.429239 2.124739 17 C 3.597769 3.680444 3.299998 3.056600 2.547011 18 H 4.715209 4.724864 4.380957 4.012848 3.291742 19 H 3.389203 3.428519 2.904881 2.348839 3.298711 20 C 3.227185 3.611179 3.516977 4.127942 1.342981 21 H 3.735487 4.180992 4.156718 4.927824 2.139617 22 C 3.517067 4.128061 3.227063 3.610930 2.426183 23 H 4.156873 4.928005 3.735370 4.180691 3.394479 11 12 13 14 15 11 H 0.000000 12 C 3.919937 0.000000 13 H 5.021397 1.101655 0.000000 14 C 2.192590 2.547009 3.528470 0.000000 15 H 2.510547 3.291587 4.196905 1.125706 0.000000 16 H 2.504670 3.298860 4.197495 1.125539 1.801190 17 C 3.528470 1.482438 2.192590 1.522017 2.167024 18 H 4.197079 2.117985 2.510464 2.167020 2.252781 19 H 4.197322 2.124731 2.504754 2.169213 2.886933 20 C 2.134150 2.426185 3.439285 2.488395 3.195077 21 H 2.496865 3.394480 4.313592 3.497064 4.115196 22 C 3.439284 1.342981 2.134150 2.897744 3.670370 23 H 4.313593 2.139616 2.496862 3.997462 4.741841 16 17 18 19 20 16 H 0.000000 17 C 2.169209 0.000000 18 H 2.886768 1.125704 0.000000 19 H 2.259263 1.125541 1.801188 0.000000 20 C 3.225399 2.897749 3.670555 3.697983 0.000000 21 H 4.149778 3.997467 4.742062 4.773488 1.101114 22 C 3.698148 2.488397 3.195190 3.225300 1.448617 23 H 4.773688 3.497066 4.115293 4.149693 2.186745 21 22 23 21 H 0.000000 22 C 2.186745 0.000000 23 H 2.464006 1.101114 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): 1.1777627 0.7291932 0.5863156 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 455.0084281231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000275 0.000000 0.000081 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.861853183462E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=8.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=3.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=4.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.35D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=2.31D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000589551 -0.000000053 -0.000050868 2 6 -0.001023342 0.000000480 -0.000593147 3 6 -0.001023295 -0.000000451 -0.000593207 4 8 -0.000717162 0.000030862 -0.000180536 5 8 -0.000717913 -0.000030908 -0.000180877 6 6 -0.002080811 -0.000003644 -0.001586919 7 1 -0.000228391 0.000005965 -0.000176605 8 6 -0.002080622 0.000003896 -0.001586657 9 1 -0.000228336 -0.000005928 -0.000176557 10 6 0.001578524 -0.000012603 0.000995765 11 1 0.000165550 0.000003028 0.000111301 12 6 0.001578651 0.000012581 0.000995689 13 1 0.000165566 -0.000003027 0.000111281 14 6 0.000957532 -0.000005398 0.000482895 15 1 0.000080656 -0.000000911 -0.000029428 16 1 0.000014858 0.000006081 0.000068398 17 6 0.000957755 0.000005140 0.000483127 18 1 0.000080676 0.000000834 -0.000029362 19 1 0.000014921 -0.000006053 0.000068424 20 6 0.001417062 0.000002196 0.000852517 21 1 0.000130320 0.000001143 0.000081180 22 6 0.001417043 -0.000002101 0.000852427 23 1 0.000130307 -0.000001128 0.000081159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080811 RMS 0.000691515 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 = 0.000000015 at pt 69 Maximum DWI gradient std dev = 0.002716352 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 7.24564 # 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 8 0 -2.128806 0.000030 0.253004 2 6 0 -1.545751 1.136567 -0.343057 3 6 0 -1.545840 -1.136548 -0.343070 4 8 0 -1.911126 -2.223531 0.065069 5 8 0 -1.910936 2.223576 0.065106 6 6 0 -0.570712 -0.674797 -1.380556 7 1 0 0.007857 -1.380751 -1.976756 8 6 0 -0.570667 0.674751 -1.380555 9 1 0 0.007941 1.380668 -1.976761 10 6 0 1.752767 -1.409247 0.556077 11 1 0 1.752299 -2.510770 0.540068 12 6 0 1.752969 1.409257 0.555652 13 1 0 1.752692 2.510776 0.539342 14 6 0 2.620043 -0.761211 -0.456539 15 1 0 3.672248 -1.126780 -0.294341 16 1 0 2.311082 -1.129795 -1.474218 17 6 0 2.620042 0.760793 -0.456864 18 1 0 3.672282 1.126429 -0.295055 19 1 0 2.310858 1.128947 -1.474633 20 6 0 1.025316 -0.724120 1.453174 21 1 0 0.402619 -1.231577 2.206266 22 6 0 1.025446 0.724504 1.452977 23 1 0 0.402882 1.232279 2.205965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409595 0.000000 3 C 1.409596 2.273115 0.000000 4 O 2.242081 3.404457 1.217187 0.000000 5 O 2.242082 1.217187 3.404458 4.447107 0.000000 6 C 2.356176 2.303942 1.496818 2.507014 3.505240 7 H 3.382855 3.379284 2.267717 2.926059 4.565319 8 C 2.356175 1.496819 2.303941 3.505239 2.507014 9 H 3.382854 2.267715 3.379284 4.565320 2.926056 10 C 4.140594 4.262609 3.429816 3.785268 5.182777 11 H 4.631360 4.996010 3.680508 3.705241 6.004907 12 C 4.140736 3.429810 4.262742 5.182993 3.785228 13 H 4.631616 3.680599 4.996192 6.005178 3.705342 14 C 4.861533 4.579114 4.184296 4.789776 5.450765 15 H 5.934771 5.687938 5.218325 5.701412 6.521199 16 H 4.896162 4.614226 4.019377 4.625225 5.607143 17 C 4.861505 4.184256 4.579020 5.450696 4.789776 18 H 5.934793 5.218264 5.687897 6.521225 5.701384 19 H 4.895895 4.019198 4.613785 5.606687 4.625208 20 C 3.451563 3.646778 3.163452 3.577395 4.386026 21 H 3.426397 3.987894 3.210083 3.304862 4.677091 22 C 3.451681 3.163319 3.647027 4.386417 3.577114 23 H 3.426651 3.209960 3.988287 4.677680 3.304497 6 7 8 9 10 6 C 0.000000 7 H 1.090214 0.000000 8 C 1.349549 2.217032 0.000000 9 H 2.217034 2.761419 1.090214 0.000000 10 C 3.112638 3.075835 3.673137 4.152507 0.000000 11 H 3.529301 3.264111 4.385488 4.951818 1.101639 12 C 3.673102 4.152427 3.112505 3.075558 2.818505 13 H 4.385441 4.951684 3.529163 3.263751 3.920059 14 C 3.322980 3.085191 3.618898 3.704295 1.482400 15 H 4.403051 4.040146 4.735790 4.748156 2.118350 16 H 2.918995 2.370731 3.401417 3.443753 2.124125 17 C 3.618707 3.704024 3.322835 3.085029 2.547016 18 H 4.735581 4.747850 4.402833 4.039823 3.292206 19 H 3.400851 3.443039 2.918617 2.370426 3.298132 20 C 3.252655 3.637417 3.540343 4.150860 1.342895 21 H 3.758013 4.204255 4.176920 4.947455 2.139531 22 C 3.540433 4.150982 3.252531 3.637165 2.426174 23 H 4.177074 4.947638 3.757893 4.203949 3.394404 11 12 13 14 15 11 H 0.000000 12 C 3.920059 0.000000 13 H 5.021546 1.101639 0.000000 14 C 2.192524 2.547014 3.528452 0.000000 15 H 2.509556 3.292052 4.196610 1.125648 0.000000 16 H 2.505330 3.298280 4.197616 1.125603 1.801359 17 C 3.528453 1.482401 2.192524 1.522004 2.167137 18 H 4.196783 2.118362 2.509474 2.167134 2.253209 19 H 4.197445 2.124117 2.505413 2.169057 2.887002 20 C 2.134101 2.426175 3.439291 2.488280 3.197217 21 H 2.496836 3.394404 4.313530 3.496963 4.117584 22 C 3.439290 1.342896 2.134100 2.897644 3.672320 23 H 4.313531 2.139530 2.496833 3.997341 4.743990 16 17 18 19 20 16 H 0.000000 17 C 2.169052 0.000000 18 H 2.886838 1.125647 0.000000 19 H 2.258741 1.125604 1.801357 0.000000 20 C 3.222948 2.897649 3.672502 3.695745 0.000000 21 H 4.147114 3.997345 4.744207 4.771003 1.101095 22 C 3.695910 2.488282 3.197327 3.222849 1.448624 23 H 4.771201 3.496964 4.117679 4.147029 2.186690 21 22 23 21 H 0.000000 22 C 2.186690 0.000000 23 H 2.463856 1.101096 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): 1.1749339 0.7237058 0.5834725 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 454.4350017399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000275 0.000000 0.000087 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.866244370788E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.41D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.26D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000559917 -0.000000048 -0.000061195 2 6 -0.000978068 -0.000000049 -0.000571808 3 6 -0.000978013 0.000000071 -0.000571845 4 8 -0.000701944 0.000027496 -0.000206190 5 8 -0.000702599 -0.000027542 -0.000206487 6 6 -0.001983642 -0.000004022 -0.001502257 7 1 -0.000218978 0.000005786 -0.000167050 8 6 -0.001983502 0.000004241 -0.001502059 9 1 -0.000218933 -0.000005754 -0.000167012 10 6 0.001483015 -0.000009028 0.000934609 11 1 0.000151823 0.000002430 0.000101300 12 6 0.001483149 0.000009011 0.000934561 13 1 0.000151842 -0.000002430 0.000101286 14 6 0.000896980 -0.000004967 0.000453584 15 1 0.000075391 -0.000000602 -0.000026110 16 1 0.000015750 0.000005253 0.000064054 17 6 0.000897134 0.000004743 0.000453757 18 1 0.000075401 0.000000538 -0.000026063 19 1 0.000015793 -0.000005233 0.000064077 20 6 0.001407527 0.000002524 0.000866392 21 1 0.000132128 0.000001077 0.000084069 22 6 0.001407538 -0.000002433 0.000866331 23 1 0.000132125 -0.000001062 0.000084056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983642 RMS 0.000662222 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 = 0.000000012 at pt 69 Maximum DWI gradient std dev = 0.002678462 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 7.50445 # 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 8 0 -2.131762 0.000029 0.252738 2 6 0 -1.552492 1.136554 -0.346975 3 6 0 -1.552580 -1.136534 -0.346988 4 8 0 -1.914815 -2.223458 0.063952 5 8 0 -1.914628 2.223502 0.063987 6 6 0 -0.584267 -0.674755 -1.390907 7 1 0 -0.009435 -1.380620 -1.990833 8 6 0 -0.584221 0.674710 -1.390906 9 1 0 -0.009348 1.380540 -1.990834 10 6 0 1.762843 -1.409288 0.562494 11 1 0 1.764448 -2.510818 0.548185 12 6 0 1.763046 1.409298 0.562069 13 1 0 1.764844 2.510823 0.547458 14 6 0 2.626144 -0.761206 -0.453435 15 1 0 3.678991 -1.126968 -0.296263 16 1 0 2.312066 -1.129568 -1.469688 17 6 0 2.626143 0.760786 -0.453759 18 1 0 3.679025 1.126611 -0.296975 19 1 0 2.311844 1.128721 -1.470100 20 6 0 1.035173 -0.724121 1.459270 21 1 0 0.413728 -1.231508 2.213415 22 6 0 1.035303 0.724505 1.459072 23 1 0 0.413992 1.232211 2.213112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409574 0.000000 3 C 1.409574 2.273089 0.000000 4 O 2.242009 3.404383 1.217164 0.000000 5 O 2.242009 1.217164 3.404383 4.446960 0.000000 6 C 2.356193 2.303930 1.496876 2.507080 3.505206 7 H 3.382909 3.379269 2.267841 2.926258 4.565276 8 C 2.356192 1.496877 2.303929 3.505206 2.507080 9 H 3.382908 2.267839 3.379269 4.565276 2.926255 10 C 4.153320 4.277838 3.448707 3.799550 5.193214 11 H 4.644577 5.010661 3.700360 3.722101 6.015300 12 C 4.153463 3.448702 4.277970 5.193429 3.799514 13 H 4.644834 3.700452 5.010844 6.015570 3.722205 14 C 4.869889 4.590623 4.196896 4.798559 5.458463 15 H 5.944441 5.700396 5.231826 5.711629 6.530238 16 H 4.897994 4.618507 4.024425 4.627652 5.608938 17 C 4.869861 4.196856 4.590529 5.458391 4.798563 18 H 5.944461 5.231766 5.700353 6.530258 5.711604 19 H 4.897729 4.024247 4.618067 5.608481 4.627639 20 C 3.465485 3.663419 3.182627 3.591288 4.397342 21 H 3.440996 4.003666 3.229713 3.320582 4.688110 22 C 3.465603 3.182495 3.663667 4.397731 3.591009 23 H 3.441250 3.229591 4.004057 4.688697 3.320221 6 7 8 9 10 6 C 0.000000 7 H 1.090224 0.000000 8 C 1.349465 2.216907 0.000000 9 H 2.216908 2.761160 1.090224 0.000000 10 C 3.140739 3.108258 3.696962 4.176516 0.000000 11 H 3.556356 3.297062 4.407256 4.973494 1.101624 12 C 3.696927 4.176439 3.140604 3.107978 2.818586 13 H 4.407209 4.973361 3.556216 3.296699 3.920141 14 C 3.345604 3.113445 3.639663 3.727799 1.482366 15 H 4.424716 4.066988 4.755971 4.771060 2.118677 16 H 2.932884 2.392486 3.413225 3.458497 2.123594 17 C 3.639472 3.727532 3.345459 3.113280 2.547014 18 H 4.755761 4.770755 4.424497 4.066662 3.292602 19 H 3.412661 3.457787 2.932506 2.392177 3.297625 20 C 3.278495 3.664069 3.564080 4.174187 1.342820 21 H 3.781151 4.228120 4.197701 4.967645 2.139452 22 C 3.564171 4.174311 3.278370 3.663813 2.426157 23 H 4.197856 4.967830 3.781029 4.227811 3.394327 11 12 13 14 15 11 H 0.000000 12 C 3.920141 0.000000 13 H 5.021641 1.101624 0.000000 14 C 2.192465 2.547012 3.528427 0.000000 15 H 2.508706 3.292449 4.196349 1.125599 0.000000 16 H 2.505902 3.297772 4.197711 1.125658 1.801504 17 C 3.528428 1.482367 2.192465 1.521992 2.167235 18 H 4.196521 2.118689 2.508626 2.167231 2.253578 19 H 4.197542 2.123585 2.505984 2.168920 2.887059 20 C 2.134058 2.426159 3.439285 2.488172 3.199056 21 H 2.496811 3.394328 4.313464 3.496863 4.119630 22 C 3.439285 1.342820 2.134058 2.897549 3.673995 23 H 4.313465 2.139452 2.496809 3.997224 4.745831 16 17 18 19 20 16 H 0.000000 17 C 2.168915 0.000000 18 H 2.886897 1.125597 0.000000 19 H 2.258289 1.125659 1.801502 0.000000 20 C 3.220813 2.897553 3.674175 3.693795 0.000000 21 H 4.144794 3.997228 4.746045 4.768837 1.101077 22 C 3.693960 2.488174 3.199165 3.220713 1.448626 23 H 4.769036 3.496864 4.119725 4.144708 2.186636 21 22 23 21 H 0.000000 22 C 2.186636 0.000000 23 H 2.463719 1.101077 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): 1.1721029 0.7182587 0.5806331 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 453.8637339902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000275 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.870447256255E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.49D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.97D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.13D-08 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.20D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000532187 -0.000000044 -0.000070225 2 6 -0.000934955 -0.000000563 -0.000550836 3 6 -0.000934892 0.000000578 -0.000550849 4 8 -0.000687100 0.000024361 -0.000227958 5 8 -0.000687672 -0.000024406 -0.000228220 6 6 -0.001890241 -0.000004272 -0.001421305 7 1 -0.000209618 0.000005597 -0.000157780 8 6 -0.001890137 0.000004463 -0.001421155 9 1 -0.000209584 -0.000005569 -0.000157753 10 6 0.001395583 -0.000006163 0.000878838 11 1 0.000139643 0.000001939 0.000092470 12 6 0.001395728 0.000006151 0.000878821 13 1 0.000139662 -0.000001939 0.000092461 14 6 0.000840301 -0.000004608 0.000425731 15 1 0.000070469 -0.000000322 -0.000023418 16 1 0.000016187 0.000004538 0.000060068 17 6 0.000840397 0.000004415 0.000425851 18 1 0.000070472 0.000000269 -0.000023393 19 1 0.000016209 -0.000004526 0.000060091 20 6 0.001392775 0.000002559 0.000873317 21 1 0.000133075 0.000001038 0.000085985 22 6 0.001392811 -0.000002472 0.000873285 23 1 0.000133075 -0.000001025 0.000085975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890241 RMS 0.000634312 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 = 0.000000011 at pt 69 Maximum DWI gradient std dev = 0.002655696 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 7.76325 # 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 8 0 -2.134702 0.000029 0.252415 2 6 0 -1.559226 1.136542 -0.350916 3 6 0 -1.559314 -1.136522 -0.350928 4 8 0 -1.918585 -2.223394 0.062673 5 8 0 -1.918402 2.223438 0.062707 6 6 0 -0.597756 -0.674717 -1.401135 7 1 0 -0.026706 -1.380511 -2.004760 8 6 0 -0.597709 0.674674 -1.401133 9 1 0 -0.026617 1.380432 -2.004759 10 6 0 1.772756 -1.409317 0.568803 11 1 0 1.776138 -2.510844 0.555942 12 6 0 1.772960 1.409327 0.568378 13 1 0 1.776535 2.510850 0.555214 14 6 0 2.632116 -0.761200 -0.450394 15 1 0 3.685575 -1.127127 -0.298075 16 1 0 2.313140 -1.129373 -1.465240 17 6 0 2.632117 0.760780 -0.450717 18 1 0 3.685609 1.126766 -0.298786 19 1 0 2.312919 1.128526 -1.465650 20 6 0 1.045343 -0.724119 1.465665 21 1 0 0.425367 -1.231445 2.221030 22 6 0 1.045474 0.724504 1.465467 23 1 0 0.425631 1.232149 2.220727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409553 0.000000 3 C 1.409554 2.273063 0.000000 4 O 2.241945 3.404315 1.217142 0.000000 5 O 2.241946 1.217142 3.404316 4.446832 0.000000 6 C 2.356207 2.303919 1.496927 2.507135 3.505173 7 H 3.382954 3.379256 2.267946 2.926421 4.565236 8 C 2.356206 1.496928 2.303918 3.505173 2.507135 9 H 3.382953 2.267945 3.379256 4.565236 2.926419 10 C 4.165883 4.292945 3.467421 3.813776 5.203622 11 H 4.657390 5.024984 3.719733 3.738572 6.025474 12 C 4.166026 3.467416 4.293078 5.203835 3.813743 13 H 4.657648 3.719825 5.025167 6.025743 3.738680 14 C 4.878111 4.602029 4.209376 4.807300 5.466128 15 H 5.953918 5.712698 5.245163 5.721761 6.539190 16 H 4.899916 4.622911 4.029595 4.630216 5.610874 17 C 4.878083 4.209336 4.601934 5.466054 4.807306 18 H 5.953937 5.245103 5.712652 6.539206 5.721739 19 H 4.899651 4.029417 4.622470 5.610416 4.630203 20 C 3.479806 3.680462 3.202237 3.605702 4.409100 21 H 3.456288 4.020059 3.250067 3.337151 4.699769 22 C 3.479925 3.202106 3.680710 4.409487 3.605426 23 H 3.456541 3.249945 4.020450 4.700354 3.336794 6 7 8 9 10 6 C 0.000000 7 H 1.090232 0.000000 8 C 1.349390 2.216798 0.000000 9 H 2.216799 2.760943 1.090232 0.000000 10 C 3.168535 3.140401 3.720587 4.200436 0.000000 11 H 3.582860 3.329429 4.428636 4.994912 1.101608 12 C 3.720553 4.200361 3.168400 3.140119 2.818643 13 H 4.428589 4.994781 3.582719 3.329064 3.920192 14 C 3.368005 3.141486 3.660247 3.751200 1.482335 15 H 4.446160 4.093654 4.775955 4.793849 2.118959 16 H 2.946885 2.414338 3.425162 3.473422 2.123138 17 C 3.660057 3.750935 3.367860 3.141318 2.547006 18 H 4.775743 4.793544 4.445938 4.093325 3.292937 19 H 3.424598 3.472715 2.946507 2.414026 3.297184 20 C 3.304657 3.691069 3.588143 4.197866 1.342753 21 H 3.804840 4.252516 4.219009 4.988335 2.139380 22 C 3.588234 4.197991 3.304531 3.690811 2.426135 23 H 4.219164 4.988521 3.804717 4.252206 3.394251 11 12 13 14 15 11 H 0.000000 12 C 3.920192 0.000000 13 H 5.021695 1.101608 0.000000 14 C 2.192411 2.547005 3.528396 0.000000 15 H 2.507981 3.292785 4.196119 1.125557 0.000000 16 H 2.506394 3.297331 4.197785 1.125704 1.801626 17 C 3.528397 1.482336 2.192411 1.521980 2.167317 18 H 4.196290 2.118971 2.507901 2.167313 2.253893 19 H 4.197617 2.123128 2.506475 2.168801 2.887107 20 C 2.134021 2.426137 3.439271 2.488072 3.200628 21 H 2.496791 3.394252 4.313395 3.496767 4.121375 22 C 3.439271 1.342753 2.134021 2.897459 3.675425 23 H 4.313396 2.139380 2.496789 3.997113 4.747398 16 17 18 19 20 16 H 0.000000 17 C 2.168796 0.000000 18 H 2.886944 1.125555 0.000000 19 H 2.257899 1.125705 1.801625 0.000000 20 C 3.218966 2.897463 3.675604 3.692106 0.000000 21 H 4.142788 3.997116 4.747611 4.766962 1.101058 22 C 3.692272 2.488074 3.200736 3.218865 1.448623 23 H 4.767162 3.496768 4.121469 4.142701 2.186584 21 22 23 21 H 0.000000 22 C 2.186583 0.000000 23 H 2.463595 1.101058 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): 1.1692770 0.7128540 0.5777971 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 453.2950045481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000275 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874470432535E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.03D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.14D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000506435 -0.000000043 -0.000078181 2 6 -0.000893798 -0.000001047 -0.000530102 3 6 -0.000893735 0.000001059 -0.000530103 4 8 -0.000672549 0.000021478 -0.000246063 5 8 -0.000673052 -0.000021522 -0.000246301 6 6 -0.001800247 -0.000004433 -0.001343689 7 1 -0.000200347 0.000005401 -0.000148813 8 6 -0.001800169 0.000004599 -0.001343576 9 1 -0.000200322 -0.000005377 -0.000148793 10 6 0.001315325 -0.000003851 0.000827718 11 1 0.000128820 0.000001548 0.000084665 12 6 0.001315478 0.000003845 0.000827724 13 1 0.000128844 -0.000001548 0.000084663 14 6 0.000787406 -0.000004313 0.000399361 15 1 0.000065867 -0.000000071 -0.000021243 16 1 0.000016270 0.000003925 0.000056414 17 6 0.000787436 0.000004147 0.000399431 18 1 0.000065861 0.000000029 -0.000021234 19 1 0.000016276 -0.000003920 0.000056436 20 6 0.001373276 0.000002373 0.000873837 21 1 0.000133224 0.000001023 0.000087009 22 6 0.001373338 -0.000002291 0.000873833 23 1 0.000133232 -0.000001011 0.000087006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800247 RMS 0.000607565 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 = 0.000000009 at pt 69 Maximum DWI gradient std dev = 0.002644882 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 8.02206 # 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 8 0 -2.137629 0.000029 0.252033 2 6 0 -1.565953 1.136529 -0.354875 3 6 0 -1.566041 -1.136509 -0.354887 4 8 0 -1.922440 -2.223338 0.061242 5 8 0 -1.922259 2.223382 0.061274 6 6 0 -0.611171 -0.674683 -1.411234 7 1 0 -0.043931 -1.380420 -2.018519 8 6 0 -0.611124 0.674641 -1.411231 9 1 0 -0.043840 1.380342 -2.018516 10 6 0 1.782524 -1.409335 0.575015 11 1 0 1.787420 -2.510856 0.563376 12 6 0 1.782729 1.409345 0.574590 13 1 0 1.787820 2.510862 0.562649 14 6 0 2.637967 -0.761195 -0.447416 15 1 0 3.692009 -1.127261 -0.299804 16 1 0 2.314279 -1.129206 -1.460870 17 6 0 2.637967 0.760773 -0.447739 18 1 0 3.692042 1.126896 -0.300514 19 1 0 2.314058 1.128360 -1.461278 20 6 0 1.055802 -0.724115 1.472330 21 1 0 0.437489 -1.231388 2.229066 22 6 0 1.055933 0.724501 1.472131 23 1 0 0.437754 1.232093 2.228763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409533 0.000000 3 C 1.409533 2.273039 0.000000 4 O 2.241890 3.404254 1.217120 0.000000 5 O 2.241890 1.217120 3.404255 4.446720 0.000000 6 C 2.356218 2.303908 1.496972 2.507179 3.505141 7 H 3.382989 3.379245 2.268034 2.926553 4.565199 8 C 2.356218 1.496973 2.303907 3.505140 2.507179 9 H 3.382988 2.268033 3.379245 4.565199 2.926551 10 C 4.178304 4.307949 3.485977 3.827966 5.214018 11 H 4.669849 5.039020 3.738681 3.754713 6.035465 12 C 4.178448 3.485973 4.308081 5.214230 3.827935 13 H 4.670108 3.738774 5.039203 6.035734 3.754825 14 C 4.886206 4.613336 4.221742 4.816005 5.473767 15 H 5.963220 5.724854 5.258347 5.731822 6.548068 16 H 4.901908 4.627417 4.034865 4.632898 5.612934 17 C 4.886178 4.221702 4.613240 5.473692 4.816013 18 H 5.963238 5.258285 5.724805 6.548080 5.731802 19 H 4.901641 4.034685 4.626975 5.612474 4.632885 20 C 3.494497 3.697874 3.222243 3.620603 4.421274 21 H 3.472216 4.037024 3.271078 3.354503 4.712024 22 C 3.494616 3.222112 3.698121 4.421659 3.620330 23 H 3.472469 3.270957 4.037415 4.712608 3.354150 6 7 8 9 10 6 C 0.000000 7 H 1.090239 0.000000 8 C 1.349323 2.216705 0.000000 9 H 2.216706 2.760762 1.090239 0.000000 10 C 3.196041 3.172253 3.744019 4.224253 0.000000 11 H 3.608858 3.361237 4.449660 5.016085 1.101593 12 C 3.743986 4.224180 3.195906 3.171970 2.818681 13 H 4.449614 5.015955 3.608718 3.360872 3.920220 14 C 3.390181 3.169287 3.680647 3.774471 1.482307 15 H 4.467378 4.120112 4.795736 4.816494 2.119200 16 H 2.960966 2.436234 3.437196 3.488486 2.122750 17 C 3.680456 3.774207 3.390034 3.169116 2.546995 18 H 4.795522 4.816188 4.467155 4.119779 3.293218 19 H 3.436631 3.487779 2.960584 2.435917 3.296804 20 C 3.331093 3.718356 3.612490 4.221843 1.342693 21 H 3.829020 4.277377 4.240790 5.009467 2.139314 22 C 3.612582 4.221970 3.330968 3.718097 2.426110 23 H 4.240945 5.009655 3.828897 4.277065 3.394176 11 12 13 14 15 11 H 0.000000 12 C 3.920220 0.000000 13 H 5.021718 1.101593 0.000000 14 C 2.192360 2.546993 3.528362 0.000000 15 H 2.507364 3.293066 4.195914 1.125521 0.000000 16 H 2.506813 3.296952 4.197843 1.125743 1.801727 17 C 3.528363 1.482307 2.192360 1.521968 2.167386 18 H 4.196086 2.119212 2.507284 2.167382 2.254157 19 H 4.197674 2.122740 2.506894 2.168698 2.887144 20 C 2.133988 2.426111 3.439251 2.487980 3.201964 21 H 2.496773 3.394177 4.313325 3.496675 4.122854 22 C 3.439250 1.342693 2.133988 2.897376 3.676639 23 H 4.313326 2.139314 2.496771 3.997007 4.748724 16 17 18 19 20 16 H 0.000000 17 C 2.168694 0.000000 18 H 2.886981 1.125520 0.000000 19 H 2.257566 1.125744 1.801726 0.000000 20 C 3.217379 2.897379 3.676817 3.690654 0.000000 21 H 4.141064 3.997011 4.748936 4.765350 1.101039 22 C 3.690822 2.487981 3.202072 3.217277 1.448616 23 H 4.765551 3.496676 4.122948 4.140976 2.186533 21 22 23 21 H 0.000000 22 C 2.186532 0.000000 23 H 2.463482 1.101039 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): 1.1664630 0.7074926 0.5749635 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 452.7291084825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000276 0.000000 0.000105 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.878321108257E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.46D-05 Max=8.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.87D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.94D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=2.08D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000482645 -0.000000040 -0.000085215 2 6 -0.000854419 -0.000001474 -0.000509551 3 6 -0.000854354 0.000001482 -0.000509539 4 8 -0.000658198 0.000018860 -0.000260728 5 8 -0.000658640 -0.000018904 -0.000260947 6 6 -0.001713356 -0.000004512 -0.001269110 7 1 -0.000191196 0.000005206 -0.000140144 8 6 -0.001713305 0.000004654 -0.001269030 9 1 -0.000191178 -0.000005185 -0.000140131 10 6 0.001241382 -0.000001963 0.000780575 11 1 0.000119187 0.000001243 0.000077756 12 6 0.001241547 0.000001958 0.000780607 13 1 0.000119213 -0.000001244 0.000077759 14 6 0.000738159 -0.000004071 0.000374477 15 1 0.000061571 0.000000154 -0.000019481 16 1 0.000016094 0.000003400 0.000053065 17 6 0.000738135 0.000003932 0.000374504 18 1 0.000061558 -0.000000187 -0.000019489 19 1 0.000016084 -0.000003400 0.000053087 20 6 0.001349484 0.000002039 0.000868530 21 1 0.000132646 0.000001023 0.000087225 22 6 0.001349573 -0.000001960 0.000868553 23 1 0.000132659 -0.000001012 0.000087227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713356 RMS 0.000581799 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 = 0.000000008 at pt 69 Maximum DWI gradient std dev = 0.002644966 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 8.28087 # 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 8 0 -2.140550 0.000029 0.251594 2 6 0 -1.572676 1.136518 -0.358849 3 6 0 -1.572763 -1.136497 -0.358862 4 8 0 -1.926381 -2.223291 0.059666 5 8 0 -1.926203 2.223334 0.059697 6 6 0 -0.624509 -0.674652 -1.421199 7 1 0 -0.061093 -1.380345 -2.032092 8 6 0 -0.624462 0.674611 -1.421195 9 1 0 -0.061000 1.380269 -2.032088 10 6 0 1.792166 -1.409346 0.581140 11 1 0 1.798345 -2.510856 0.570524 12 6 0 1.792374 1.409356 0.580715 13 1 0 1.798747 2.510862 0.569797 14 6 0 2.643703 -0.761190 -0.444500 15 1 0 3.698306 -1.127371 -0.301471 16 1 0 2.315466 -1.129066 -1.456574 17 6 0 2.643703 0.760767 -0.444823 18 1 0 3.698338 1.127004 -0.302183 19 1 0 2.315242 1.128219 -1.456980 20 6 0 1.066524 -0.724110 1.479235 21 1 0 0.450053 -1.231336 2.237476 22 6 0 1.066656 0.724496 1.479037 23 1 0 0.450320 1.232043 2.237173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409514 0.000000 3 C 1.409514 2.273015 0.000000 4 O 2.241842 3.404200 1.217100 0.000000 5 O 2.241842 1.217100 3.404200 4.446625 0.000000 6 C 2.356228 2.303897 1.497012 2.507212 3.505108 7 H 3.383016 3.379234 2.268107 2.926655 4.565164 8 C 2.356227 1.497012 2.303896 3.505107 2.507213 9 H 3.383015 2.268106 3.379234 4.565164 2.926654 10 C 4.190608 4.322866 3.504397 3.842140 5.224418 11 H 4.682003 5.052806 3.757258 3.770577 6.045309 12 C 4.190753 3.504395 4.322999 5.224630 3.842113 13 H 4.682264 3.757353 5.052991 6.045579 3.770693 14 C 4.894188 4.624552 4.234002 4.824686 5.481390 15 H 5.972365 5.736875 5.271389 5.741826 6.556887 16 H 4.903954 4.632010 4.040216 4.635685 5.615106 17 C 4.894160 4.233962 4.624455 5.481312 4.824695 18 H 5.972382 5.271327 5.736824 6.556895 5.741807 19 H 4.903685 4.040033 4.631564 5.614642 4.635670 20 C 3.509530 3.715624 3.242606 3.635959 4.433839 21 H 3.488726 4.054512 3.292681 3.372576 4.724834 22 C 3.509649 3.242477 3.715871 4.434223 3.635690 23 H 3.488981 3.292563 4.054903 4.725418 3.372228 6 7 8 9 10 6 C 0.000000 7 H 1.090244 0.000000 8 C 1.349263 2.216625 0.000000 9 H 2.216626 2.760615 1.090244 0.000000 10 C 3.223268 3.203809 3.767269 4.247957 0.000000 11 H 3.634395 3.392517 4.470362 5.037024 1.101578 12 C 3.767237 4.247886 3.223134 3.203526 2.818703 13 H 4.470317 5.036896 3.634255 3.392153 3.920230 14 C 3.412132 3.196830 3.700860 3.797592 1.482281 15 H 4.488371 4.146338 4.815314 4.838975 2.119405 16 H 2.975096 2.458128 3.449301 3.503651 2.122422 17 C 3.700669 3.797329 3.411984 3.196657 2.546980 18 H 4.815098 4.838667 4.488145 4.146002 3.293451 19 H 3.448734 3.502944 2.974710 2.457805 3.296480 20 C 3.357760 3.745875 3.637079 4.246069 1.342640 21 H 3.853632 4.302637 4.262991 5.030987 2.139253 22 C 3.637172 4.246198 3.357635 3.745616 2.426081 23 H 4.263148 5.031177 3.853511 4.302326 3.394103 11 12 13 14 15 11 H 0.000000 12 C 3.920231 0.000000 13 H 5.021719 1.101578 0.000000 14 C 2.192313 2.546978 3.528324 0.000000 15 H 2.506842 3.293299 4.195733 1.125492 0.000000 16 H 2.507166 3.296629 4.197887 1.125774 1.801808 17 C 3.528325 1.482281 2.192313 1.521957 2.167441 18 H 4.195905 2.119418 2.506762 2.167437 2.254376 19 H 4.197717 2.122412 2.507248 2.168610 2.887171 20 C 2.133959 2.426082 3.439226 2.487895 3.203094 21 H 2.496756 3.394103 4.313256 3.496588 4.124100 22 C 3.439225 1.342640 2.133958 2.897298 3.677663 23 H 4.313257 2.139253 2.496754 3.996908 4.749838 16 17 18 19 20 16 H 0.000000 17 C 2.168605 0.000000 18 H 2.887006 1.125491 0.000000 19 H 2.257285 1.125776 1.801808 0.000000 20 C 3.216025 2.897301 3.677841 3.689414 0.000000 21 H 4.139592 3.996911 4.750051 4.763973 1.101019 22 C 3.689584 2.487897 3.203202 3.215922 1.448606 23 H 4.764176 3.496589 4.124195 4.139503 2.186484 21 22 23 21 H 0.000000 22 C 2.186483 0.000000 23 H 2.463379 1.101020 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): 1.1636678 0.7021749 0.5721312 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 452.1662653131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000277 0.000000 0.000110 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.882005355762E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.45D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.82D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.85D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.02D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000460767 -0.000000038 -0.000091433 2 6 -0.000816655 -0.000001857 -0.000489136 3 6 -0.000816589 0.000001858 -0.000489114 4 8 -0.000643941 0.000016500 -0.000272173 5 8 -0.000644332 -0.000016539 -0.000272381 6 6 -0.001629338 -0.000004524 -0.001197343 7 1 -0.000182184 0.000005008 -0.000131777 8 6 -0.001629301 0.000004647 -0.001197284 9 1 -0.000182168 -0.000004990 -0.000131765 10 6 0.001172983 -0.000000403 0.000736820 11 1 0.000110580 0.000001011 0.000071614 12 6 0.001173164 0.000000402 0.000736880 13 1 0.000110610 -0.000001012 0.000071621 14 6 0.000692420 -0.000003875 0.000351063 15 1 0.000057562 0.000000346 -0.000018037 16 1 0.000015741 0.000002955 0.000049988 17 6 0.000692346 0.000003758 0.000351052 18 1 0.000057541 -0.000000371 -0.000018063 19 1 0.000015713 -0.000002961 0.000050011 20 6 0.001321833 0.000001596 0.000857980 21 1 0.000131410 0.000001034 0.000086724 22 6 0.001321942 -0.000001522 0.000858024 23 1 0.000131428 -0.000001025 0.000086730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629338 RMS 0.000556865 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 = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002653734 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 8.53968 # 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 8 0 -2.143471 0.000028 0.251098 2 6 0 -1.579396 1.136506 -0.362836 3 6 0 -1.579483 -1.136485 -0.362848 4 8 0 -1.930411 -2.223251 0.057954 5 8 0 -1.930235 2.223294 0.057984 6 6 0 -0.637766 -0.674624 -1.431026 7 1 0 -0.078174 -1.380286 -2.045468 8 6 0 -0.637719 0.674584 -1.431022 9 1 0 -0.078080 1.380211 -2.045462 10 6 0 1.801702 -1.409351 0.587185 11 1 0 1.808958 -2.510849 0.577418 12 6 0 1.801911 1.409362 0.586761 13 1 0 1.809364 2.510854 0.576692 14 6 0 2.649335 -0.761185 -0.441643 15 1 0 3.704477 -1.127461 -0.303095 16 1 0 2.316685 -1.128949 -1.452344 17 6 0 2.649334 0.760761 -0.441966 18 1 0 3.704506 1.127092 -0.303810 19 1 0 2.316458 1.128101 -1.452749 20 6 0 1.077487 -0.724104 1.486351 21 1 0 0.463018 -1.231290 2.246215 22 6 0 1.077620 0.724491 1.486153 23 1 0 0.463287 1.231997 2.245914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409495 0.000000 3 C 1.409495 2.272992 0.000000 4 O 2.241801 3.404151 1.217081 0.000000 5 O 2.241801 1.217081 3.404151 4.446545 0.000000 6 C 2.356235 2.303886 1.497047 2.507237 3.505076 7 H 3.383036 3.379225 2.268166 2.926731 4.565132 8 C 2.356235 1.497047 2.303885 3.505075 2.507237 9 H 3.383036 2.268165 3.379225 4.565132 2.926730 10 C 4.202820 4.337713 3.522702 3.856318 5.234837 11 H 4.693898 5.066381 3.775514 3.786217 6.055038 12 C 4.202966 3.522701 4.337847 5.235049 3.856294 13 H 4.694162 3.775611 5.066567 6.055309 3.786337 14 C 4.902073 4.635688 4.246169 4.833353 5.489007 15 H 5.981375 5.748776 5.284305 5.751789 6.565662 16 H 4.906047 4.636677 4.045638 4.638569 5.617380 17 C 4.902043 4.246128 4.635589 5.488926 4.833363 18 H 5.981391 5.284241 5.748722 6.565666 5.751771 19 H 4.905773 4.045450 4.636226 5.616910 4.638552 20 C 3.524881 3.733683 3.263293 3.651740 4.446772 21 H 3.505770 4.072476 3.314816 3.391309 4.738160 22 C 3.525001 3.263166 3.733930 4.447155 3.651475 23 H 3.506027 3.314702 4.072868 4.738744 3.390967 6 7 8 9 10 6 C 0.000000 7 H 1.090248 0.000000 8 C 1.349208 2.216557 0.000000 9 H 2.216558 2.760497 1.090248 0.000000 10 C 3.250232 3.235064 3.790346 4.271542 0.000000 11 H 3.659512 3.423298 4.490773 5.057742 1.101564 12 C 3.790315 4.271473 3.250098 3.234782 2.818713 13 H 4.490729 5.057617 3.659374 3.422936 3.920227 14 C 3.433861 3.224103 3.720890 3.820550 1.482257 15 H 4.509142 4.172317 4.834692 4.861276 2.119578 16 H 2.989256 2.479983 3.461458 3.518888 2.122148 17 C 3.720698 3.820287 3.433711 3.223927 2.546963 18 H 4.834473 4.860965 4.508913 4.171976 3.293643 19 H 3.460886 3.518179 2.988864 2.479653 3.296205 20 C 3.384616 3.773575 3.661874 4.270501 1.342591 21 H 3.878621 4.328236 4.285563 5.052842 2.139196 22 C 3.661968 4.270631 3.384492 3.773317 2.426051 23 H 4.285721 5.053034 3.878502 4.327927 3.394032 11 12 13 14 15 11 H 0.000000 12 C 3.920228 0.000000 13 H 5.021703 1.101564 0.000000 14 C 2.192268 2.546961 3.528285 0.000000 15 H 2.506403 3.293489 4.195571 1.125468 0.000000 16 H 2.507462 3.296356 4.197920 1.125799 1.801872 17 C 3.528286 1.482258 2.192268 1.521946 2.167486 18 H 4.195745 2.119591 2.506322 2.167481 2.254553 19 H 4.197748 2.122137 2.507544 2.168535 2.887189 20 C 2.133932 2.426052 3.439198 2.487818 3.204043 21 H 2.496740 3.394033 4.313189 3.496506 4.125144 22 C 3.439197 1.342592 2.133932 2.897226 3.678520 23 H 4.313189 2.139196 2.496738 3.996816 4.750767 16 17 18 19 20 16 H 0.000000 17 C 2.168530 0.000000 18 H 2.887023 1.125467 0.000000 19 H 2.257050 1.125800 1.801871 0.000000 20 C 3.214878 2.897229 3.678701 3.688363 0.000000 21 H 4.138344 3.996818 4.750983 4.762803 1.101000 22 C 3.688535 2.487819 3.204152 3.214773 1.448595 23 H 4.763009 3.496507 4.125239 4.138253 2.186437 21 22 23 21 H 0.000000 22 C 2.186437 0.000000 23 H 2.463286 1.101001 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): 1.1608976 0.6969004 0.5692987 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 451.6066267079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000279 0.000000 0.000116 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.885528343574E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.44D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.78D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.76D-08 Max=7.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.39D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.96D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000440703 -0.000000034 -0.000096915 2 6 -0.000780361 -0.000002192 -0.000468830 3 6 -0.000780298 0.000002194 -0.000468799 4 8 -0.000629679 0.000014382 -0.000280632 5 8 -0.000630027 -0.000014422 -0.000280829 6 6 -0.001547995 -0.000004492 -0.001128207 7 1 -0.000173325 0.000004812 -0.000123709 8 6 -0.001547973 0.000004595 -0.001128169 9 1 -0.000173315 -0.000004797 -0.000123703 10 6 0.001109442 0.000000894 0.000695940 11 1 0.000102860 0.000000838 0.000066129 12 6 0.001109641 -0.000000891 0.000696027 13 1 0.000102893 -0.000000839 0.000066142 14 6 0.000650028 -0.000003717 0.000329100 15 1 0.000053825 0.000000516 -0.000016834 16 1 0.000015279 0.000002577 0.000047156 17 6 0.000649900 0.000003622 0.000329046 18 1 0.000053796 -0.000000530 -0.000016874 19 1 0.000015237 -0.000002590 0.000047179 20 6 0.001290732 0.000001092 0.000842763 21 1 0.000129577 0.000001053 0.000085588 22 6 0.001290862 -0.000001024 0.000842832 23 1 0.000129604 -0.000001045 0.000085600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547995 RMS 0.000532648 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 = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002671607 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 8.79849 # 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 8 0 -2.146399 0.000028 0.250544 2 6 0 -1.586117 1.136495 -0.366831 3 6 0 -1.586203 -1.136474 -0.366843 4 8 0 -1.934533 -2.223219 0.056114 5 8 0 -1.934359 2.223261 0.056143 6 6 0 -0.650940 -0.674599 -1.440712 7 1 0 -0.095162 -1.380239 -2.058636 8 6 0 -0.650892 0.674560 -1.440708 9 1 0 -0.095068 1.380166 -2.058630 10 6 0 1.811148 -1.409352 0.593158 11 1 0 1.819303 -2.510835 0.584087 12 6 0 1.811358 1.409362 0.592735 13 1 0 1.819712 2.510841 0.583363 14 6 0 2.654871 -0.761180 -0.438842 15 1 0 3.710535 -1.127532 -0.304689 16 1 0 2.317930 -1.128853 -1.448175 17 6 0 2.654869 0.760755 -0.439166 18 1 0 3.710562 1.127162 -0.305410 19 1 0 2.317696 1.128004 -1.448578 20 6 0 1.088670 -0.724097 1.493651 21 1 0 0.476346 -1.231247 2.255241 22 6 0 1.088804 0.724485 1.493454 23 1 0 0.476618 1.231955 2.254941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409477 0.000000 3 C 1.409477 2.272969 0.000000 4 O 2.241766 3.404108 1.217062 0.000000 5 O 2.241767 1.217062 3.404108 4.446480 0.000000 6 C 2.356240 2.303875 1.497077 2.507254 3.505044 7 H 3.383050 3.379217 2.268212 2.926784 4.565101 8 C 2.356240 1.497077 2.303874 3.505043 2.507254 9 H 3.383049 2.268212 3.379216 4.565101 2.926784 10 C 4.214963 4.352508 3.540912 3.870519 5.245291 11 H 4.705580 5.079779 3.793495 3.801679 6.064682 12 C 4.215111 3.540913 4.352642 5.245503 3.870499 13 H 4.705847 3.793596 5.079967 6.064954 3.801804 14 C 4.909877 4.646756 4.258256 4.842021 5.496629 15 H 5.990271 5.760573 5.297110 5.761727 6.574408 16 H 4.908182 4.641410 4.051122 4.641547 5.619751 17 C 4.909846 4.258213 4.646655 5.496545 4.842032 18 H 5.990285 5.297044 5.760516 6.574408 5.761709 19 H 4.907901 4.050927 4.640953 5.619274 4.641524 20 C 3.540529 3.752024 3.284271 3.667919 4.460051 21 H 3.523300 4.090870 3.337426 3.410646 4.751964 22 C 3.540650 3.284147 3.752271 4.460434 3.667658 23 H 3.523560 3.337316 4.091264 4.752548 3.410310 6 7 8 9 10 6 C 0.000000 7 H 1.090251 0.000000 8 C 1.349159 2.216500 0.000000 9 H 2.216501 2.760405 1.090251 0.000000 10 C 3.276945 3.266019 3.813259 4.295002 0.000000 11 H 3.684247 3.453608 4.510920 5.078253 1.101551 12 C 3.813229 4.294935 3.276813 3.265738 2.818714 13 H 4.510879 5.078131 3.684112 3.453250 3.920214 14 C 3.455377 3.251100 3.740743 3.843337 1.482236 15 H 4.529697 4.198038 4.853877 4.883386 2.119723 16 H 3.003430 2.501774 3.473652 3.534174 2.121921 17 C 3.740549 3.843073 3.455224 3.250921 2.546944 18 H 4.853654 4.883073 4.529463 4.197691 3.293798 19 H 3.473074 3.533460 3.003031 2.501435 3.295975 20 C 3.411624 3.801411 3.686839 4.295096 1.342548 21 H 3.903933 4.354119 4.308457 5.074984 2.139143 22 C 3.686933 4.295228 3.411502 3.801154 2.426019 23 H 4.308618 5.075179 3.903817 4.353812 3.393964 11 12 13 14 15 11 H 0.000000 12 C 3.920214 0.000000 13 H 5.021676 1.101550 0.000000 14 C 2.192225 2.546943 3.528245 0.000000 15 H 2.506034 3.293641 4.195426 1.125449 0.000000 16 H 2.507706 3.296129 4.197944 1.125818 1.801918 17 C 3.528246 1.482236 2.192226 1.521935 2.167519 18 H 4.195603 2.119735 2.505952 2.167515 2.254694 19 H 4.197770 2.121910 2.507790 2.168471 2.887199 20 C 2.133908 2.426020 3.439167 2.487748 3.204834 21 H 2.496724 3.393965 4.313123 3.496429 4.126012 22 C 3.439167 1.342548 2.133908 2.897160 3.679233 23 H 4.313123 2.139143 2.496723 3.996729 4.751537 16 17 18 19 20 16 H 0.000000 17 C 2.168466 0.000000 18 H 2.887030 1.125448 0.000000 19 H 2.256857 1.125819 1.801918 0.000000 20 C 3.213914 2.897162 3.679416 3.687478 0.000000 21 H 4.137294 3.996732 4.751755 4.761818 1.100981 22 C 3.687654 2.487749 3.204945 3.213807 1.448582 23 H 4.762028 3.496430 4.126109 4.137201 2.186392 21 22 23 21 H 0.000000 22 C 2.186392 0.000000 23 H 2.463202 1.100982 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): 1.1581586 0.6916684 0.5664645 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 451.0502861756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000281 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.888894551391E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.43D-05 Max=7.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.94D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000422343 -0.000000031 -0.000101701 2 6 -0.000745411 -0.000002484 -0.000448651 3 6 -0.000745343 0.000002481 -0.000448609 4 8 -0.000615328 0.000012504 -0.000286317 5 8 -0.000615637 -0.000012541 -0.000286503 6 6 -0.001469198 -0.000004420 -0.001061584 7 1 -0.000164639 0.000004619 -0.000115943 8 6 -0.001469183 0.000004507 -0.001061559 9 1 -0.000164631 -0.000004606 -0.000115937 10 6 0.001050149 0.000001982 0.000657511 11 1 0.000095902 0.000000712 0.000061203 12 6 0.001050363 -0.000001976 0.000657620 13 1 0.000095942 -0.000000714 0.000061223 14 6 0.000610819 -0.000003587 0.000308545 15 1 0.000050347 0.000000658 -0.000015801 16 1 0.000014766 0.000002256 0.000044539 17 6 0.000610639 0.000003513 0.000308453 18 1 0.000050310 -0.000000666 -0.000015858 19 1 0.000014707 -0.000002275 0.000044564 20 6 0.001256576 0.000000549 0.000823447 21 1 0.000127211 0.000001076 0.000083898 22 6 0.001256736 -0.000000487 0.000823543 23 1 0.000127245 -0.000001069 0.000083916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469198 RMS 0.000509059 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002696708 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 9.05730 # 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 8 0 -2.149344 0.000028 0.249931 2 6 0 -1.592842 1.136485 -0.370832 3 6 0 -1.592927 -1.136464 -0.370844 4 8 0 -1.938749 -2.223192 0.054155 5 8 0 -1.938577 2.223234 0.054182 6 6 0 -0.664029 -0.674577 -1.450254 7 1 0 -0.112047 -1.380205 -2.071589 8 6 0 -0.663981 0.674538 -1.450250 9 1 0 -0.111952 1.380132 -2.071582 10 6 0 1.820519 -1.409349 0.599067 11 1 0 1.829418 -2.510817 0.590559 12 6 0 1.820732 1.409359 0.598645 13 1 0 1.829832 2.510823 0.589838 14 6 0 2.660327 -0.761175 -0.436093 15 1 0 3.716494 -1.127586 -0.306263 16 1 0 2.319195 -1.128776 -1.444059 17 6 0 2.660322 0.760749 -0.436418 18 1 0 3.716518 1.127216 -0.306991 19 1 0 2.318954 1.127924 -1.444461 20 6 0 1.100054 -0.724090 1.501109 21 1 0 0.490001 -1.231209 2.264512 22 6 0 1.100190 0.724478 1.500913 23 1 0 0.490277 1.231918 2.264215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409459 0.000000 3 C 1.409459 2.272948 0.000000 4 O 2.241737 3.404070 1.217044 0.000000 5 O 2.241738 1.217044 3.404070 4.446427 0.000000 6 C 2.356243 2.303864 1.497103 2.507263 3.505012 7 H 3.383057 3.379209 2.268248 2.926817 4.565073 8 C 2.356243 1.497104 2.303863 3.505012 2.507264 9 H 3.383057 2.268248 3.379209 4.565073 2.926817 10 C 4.227062 4.367266 3.559047 3.884762 5.255794 11 H 4.717088 5.093030 3.811246 3.817007 6.074268 12 C 4.227211 3.559050 4.367401 5.256006 3.884745 13 H 4.717358 3.811351 5.093220 6.074542 3.817138 14 C 4.917620 4.657769 4.270277 4.850705 5.504270 15 H 5.999076 5.772282 5.309821 5.771657 6.583141 16 H 4.910361 4.646209 4.056668 4.644619 5.622217 17 C 4.917587 4.270233 4.657666 5.504183 4.850714 18 H 5.999087 5.309752 5.772221 6.583139 5.771638 19 H 4.910071 4.056464 4.645742 5.621732 4.644589 20 C 3.556456 3.770623 3.305512 3.684469 4.473656 21 H 3.541274 4.109653 3.360457 3.430531 4.766207 22 C 3.556579 3.305391 3.770870 4.474039 3.684211 23 H 3.541537 3.360352 4.110050 4.766793 3.430202 6 7 8 9 10 6 C 0.000000 7 H 1.090253 0.000000 8 C 1.349115 2.216452 0.000000 9 H 2.216453 2.760336 1.090253 0.000000 10 C 3.303421 3.296675 3.836017 4.318334 0.000000 11 H 3.708635 3.483476 4.530831 5.098568 1.101537 12 C 3.835989 4.318269 3.303291 3.296397 2.818708 13 H 4.530793 5.098449 3.708504 3.483122 3.920194 14 C 3.476688 3.277819 3.760426 3.865947 1.482215 15 H 4.550045 4.223496 4.872876 4.905303 2.119842 16 H 3.017608 2.523479 3.485874 3.549490 2.121736 17 C 3.760231 3.865682 3.476533 3.277636 2.546925 18 H 4.872648 4.904985 4.549806 4.223142 3.293921 19 H 3.485287 3.548769 3.017199 2.523131 3.295785 20 C 3.438748 3.829340 3.711940 4.319818 1.342509 21 H 3.929518 4.380232 4.331628 5.097368 2.139093 22 C 3.712036 4.319951 3.438627 3.829085 2.425988 23 H 4.331792 5.097565 3.929406 4.379929 3.393899 11 12 13 14 15 11 H 0.000000 12 C 3.920194 0.000000 13 H 5.021640 1.101537 0.000000 14 C 2.192184 2.546924 3.528204 0.000000 15 H 2.505728 3.293761 4.195296 1.125434 0.000000 16 H 2.507906 3.295942 4.197963 1.125831 1.801950 17 C 3.528205 1.482216 2.192185 1.521924 2.167544 18 H 4.195477 2.119855 2.505644 2.167540 2.254802 19 H 4.197784 2.121724 2.507991 2.168418 2.887202 20 C 2.133885 2.425989 3.439136 2.487685 3.205489 21 H 2.496709 3.393899 4.313060 3.496357 4.126727 22 C 3.439135 1.342509 2.133885 2.897099 3.679819 23 H 4.313060 2.139093 2.496707 3.996648 4.752167 16 17 18 19 20 16 H 0.000000 17 C 2.168412 0.000000 18 H 2.887029 1.125433 0.000000 19 H 2.256700 1.125833 1.801950 0.000000 20 C 3.213112 2.897101 3.680006 3.686740 0.000000 21 H 4.136417 3.996651 4.752390 4.760993 1.100963 22 C 3.686920 2.487686 3.205602 3.213002 1.448568 23 H 4.761209 3.496358 4.126826 4.136321 2.186350 21 22 23 21 H 0.000000 22 C 2.186349 0.000000 23 H 2.463126 1.100963 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): 1.1554563 0.6864777 0.5636270 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 450.4972882124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000283 0.000000 0.000125 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.892107964542E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.42D-05 Max=7.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.60D-08 Max=7.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.93D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000405543 -0.000000027 -0.000105836 2 6 -0.000711716 -0.000002731 -0.000428591 3 6 -0.000711657 0.000002725 -0.000428551 4 8 -0.000600790 0.000010848 -0.000289453 5 8 -0.000601070 -0.000010881 -0.000289637 6 6 -0.001392851 -0.000004317 -0.000997396 7 1 -0.000156139 0.000004429 -0.000108474 8 6 -0.001392842 0.000004388 -0.000997382 9 1 -0.000156132 -0.000004418 -0.000108471 10 6 0.000994584 0.000002894 0.000621170 11 1 0.000089601 0.000000623 0.000056755 12 6 0.000994819 -0.000002888 0.000621303 13 1 0.000089644 -0.000000624 0.000056778 14 6 0.000574619 -0.000003482 0.000289358 15 1 0.000047116 0.000000778 -0.000014885 16 1 0.000014248 0.000001986 0.000042112 17 6 0.000574389 0.000003425 0.000289229 18 1 0.000047070 -0.000000777 -0.000014958 19 1 0.000014173 -0.000002011 0.000042138 20 6 0.001219753 0.000000006 0.000800587 21 1 0.000124374 0.000001099 0.000081737 22 6 0.001219939 0.000000051 0.000800710 23 1 0.000124413 -0.000001094 0.000081757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392851 RMS 0.000486040 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002731597 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 9.31612 # 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 8 0 -2.152313 0.000028 0.249260 2 6 0 -1.599575 1.136474 -0.374837 3 6 0 -1.599660 -1.136454 -0.374848 4 8 0 -1.943063 -2.223172 0.052084 5 8 0 -1.942893 2.223214 0.052110 6 6 0 -0.677032 -0.674556 -1.459651 7 1 0 -0.128820 -1.380180 -2.084321 8 6 0 -0.676984 0.674518 -1.459646 9 1 0 -0.128724 1.380108 -2.084313 10 6 0 1.829833 -1.409343 0.604916 11 1 0 1.839339 -2.510797 0.596856 12 6 0 1.830048 1.409353 0.604496 13 1 0 1.839758 2.510803 0.596138 14 6 0 2.665713 -0.761170 -0.433392 15 1 0 3.722368 -1.127625 -0.307823 16 1 0 2.320482 -1.128715 -1.439991 17 6 0 2.665706 0.760744 -0.433718 18 1 0 3.722389 1.127256 -0.308560 19 1 0 2.320230 1.127860 -1.440391 20 6 0 1.111622 -0.724082 1.508700 21 1 0 0.503950 -1.231174 2.273991 22 6 0 1.111760 0.724471 1.508505 23 1 0 0.504231 1.231884 2.273696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409442 0.000000 3 C 1.409442 2.272928 0.000000 4 O 2.241714 3.404037 1.217026 0.000000 5 O 2.241714 1.217026 3.404037 4.446385 0.000000 6 C 2.356245 2.303853 1.497126 2.507267 3.504981 7 H 3.383060 3.379202 2.268274 2.926831 4.565046 8 C 2.356245 1.497127 2.303852 3.504981 2.507268 9 H 3.383060 2.268274 3.379202 4.565046 2.926831 10 C 4.239139 4.382002 3.577125 3.899062 5.266358 11 H 4.728461 5.106164 3.828804 3.832241 6.083822 12 C 4.239290 3.577131 4.382138 5.266570 3.899049 13 H 4.728736 3.828914 5.106358 6.084098 3.832379 14 C 4.925323 4.668744 4.282251 4.859419 5.511943 15 H 6.007813 5.783919 5.322457 5.781598 6.591878 16 H 4.912588 4.651073 4.062277 4.647789 5.624780 17 C 4.925287 4.282204 4.668637 5.511852 4.859428 18 H 6.007822 5.322385 5.783855 6.591872 5.781577 19 H 4.912287 4.062063 4.650595 5.624284 4.647750 20 C 3.572645 3.789456 3.326989 3.701365 4.487569 21 H 3.559652 4.128785 3.383858 3.450913 4.780857 22 C 3.572770 3.326870 3.789704 4.487951 3.701112 23 H 3.559920 3.383760 4.129185 4.781445 3.450593 6 7 8 9 10 6 C 0.000000 7 H 1.090254 0.000000 8 C 1.349074 2.216413 0.000000 9 H 2.216414 2.760288 1.090254 0.000000 10 C 3.329672 3.327036 3.858630 4.341536 0.000000 11 H 3.732710 3.512927 4.550529 5.118699 1.101525 12 C 3.858604 4.341473 3.329545 3.326761 2.818696 13 H 4.550496 5.118584 3.732584 3.512579 3.920168 14 C 3.497807 3.304263 3.779950 3.888379 1.482197 15 H 4.570197 4.248692 4.891699 4.927023 2.119940 16 H 3.031787 2.545088 3.498119 3.564822 2.121587 17 C 3.779752 3.888113 3.497648 3.304076 2.546904 18 H 4.891466 4.926700 4.569951 4.248330 3.294016 19 H 3.497521 3.564093 3.031367 2.544728 3.295629 20 C 3.465955 3.857325 3.737148 4.344631 1.342473 21 H 3.955328 4.406527 4.355033 5.119950 2.139046 22 C 3.737245 4.344766 3.465837 3.857072 2.425956 23 H 4.355201 5.120151 3.955221 4.406229 3.393837 11 12 13 14 15 11 H 0.000000 12 C 3.920168 0.000000 13 H 5.021599 1.101524 0.000000 14 C 2.192145 2.546903 3.528164 0.000000 15 H 2.505476 3.293852 4.195178 1.125423 0.000000 16 H 2.508066 3.295791 4.197976 1.125840 1.801969 17 C 3.528165 1.482197 2.192145 1.521914 2.167561 18 H 4.195365 2.119954 2.505390 2.167556 2.254881 19 H 4.197792 2.121575 2.508154 2.168373 2.887199 20 C 2.133865 2.425957 3.439103 2.487628 3.206025 21 H 2.496693 3.393837 4.312999 3.496290 4.127311 22 C 3.439103 1.342473 2.133864 2.897044 3.680296 23 H 4.313000 2.139046 2.496692 3.996573 4.752677 16 17 18 19 20 16 H 0.000000 17 C 2.168368 0.000000 18 H 2.887020 1.125421 0.000000 19 H 2.256575 1.125842 1.801969 0.000000 20 C 3.212451 2.897046 3.680488 3.686131 0.000000 21 H 4.135691 3.996575 4.752905 4.760310 1.100944 22 C 3.686317 2.487629 3.206142 3.212338 1.448553 23 H 4.760532 3.496290 4.127413 4.135592 2.186309 21 22 23 21 H 0.000000 22 C 2.186309 0.000000 23 H 2.463058 1.100944 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): 1.1527959 0.6813268 0.5607844 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 449.9476360944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000286 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.895172244969E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.66D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.53D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=1.94D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000390178 -0.000000026 -0.000109330 2 6 -0.000679188 -0.000002932 -0.000408705 3 6 -0.000679139 0.000002926 -0.000408656 4 8 -0.000586009 0.000009399 -0.000290263 5 8 -0.000586264 -0.000009430 -0.000290437 6 6 -0.001318908 -0.000004193 -0.000935602 7 1 -0.000147841 0.000004244 -0.000101306 8 6 -0.001318904 0.000004252 -0.000935595 9 1 -0.000147836 -0.000004236 -0.000101304 10 6 0.000942307 0.000003659 0.000586641 11 1 0.000083863 0.000000561 0.000052711 12 6 0.000942558 -0.000003654 0.000586792 13 1 0.000083911 -0.000000563 0.000052741 14 6 0.000541263 -0.000003394 0.000271488 15 1 0.000044119 0.000000877 -0.000014040 16 1 0.000013758 0.000001758 0.000039851 17 6 0.000540975 0.000003353 0.000271317 18 1 0.000044063 -0.000000868 -0.000014128 19 1 0.000013669 -0.000001790 0.000039880 20 6 0.001180638 -0.000000523 0.000774712 21 1 0.000121122 0.000001122 0.000079175 22 6 0.001180849 0.000000574 0.000774858 23 1 0.000121169 -0.000001118 0.000079200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318908 RMS 0.000463553 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002774911 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 9.57493 # 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 8 0 -2.155315 0.000028 0.248530 2 6 0 -1.606320 1.136465 -0.378842 3 6 0 -1.606404 -1.136444 -0.378853 4 8 0 -1.947478 -2.223156 0.049911 5 8 0 -1.947310 2.223198 0.049936 6 6 0 -0.689950 -0.674538 -1.468899 7 1 0 -0.145475 -1.380164 -2.096827 8 6 0 -0.689903 0.674500 -1.468895 9 1 0 -0.145379 1.380093 -2.096819 10 6 0 1.839102 -1.409334 0.610710 11 1 0 1.849097 -2.510774 0.602999 12 6 0 1.839319 1.409345 0.610291 13 1 0 1.849522 2.510780 0.602284 14 6 0 2.671045 -0.761165 -0.430732 15 1 0 3.728173 -1.127651 -0.309371 16 1 0 2.321794 -1.128668 -1.435963 17 6 0 2.671036 0.760739 -0.431061 18 1 0 3.728189 1.127285 -0.310119 19 1 0 2.321529 1.127810 -1.436363 20 6 0 1.123358 -0.724074 1.516400 21 1 0 0.518161 -1.231143 2.283639 22 6 0 1.123498 0.724463 1.516207 23 1 0 0.518447 1.231854 2.283348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409426 0.000000 3 C 1.409425 2.272909 0.000000 4 O 2.241694 3.404008 1.217010 0.000000 5 O 2.241694 1.217010 3.404008 4.446354 0.000000 6 C 2.356246 2.303842 1.497146 2.507265 3.504951 7 H 3.383059 3.379196 2.268292 2.926830 4.565021 8 C 2.356246 1.497147 2.303842 3.504951 2.507266 9 H 3.383059 2.268292 3.379195 4.565021 2.926831 10 C 4.251217 4.396731 3.595165 3.913437 5.276995 11 H 4.739736 5.119206 3.846207 3.847416 6.093363 12 C 4.251370 3.595174 4.396869 5.277208 3.913427 13 H 4.740015 3.846323 5.119404 6.093643 3.847561 14 C 4.933008 4.679695 4.294194 4.868182 5.519662 15 H 6.016506 5.795504 5.335037 5.791565 6.600636 16 H 4.914873 4.656008 4.067958 4.651065 5.627446 17 C 4.932969 4.294144 4.679585 5.519568 4.868188 18 H 6.016512 5.334959 5.795435 6.600626 5.791541 19 H 4.914559 4.067730 4.655517 5.626936 4.651015 20 C 3.589083 3.808502 3.348676 3.718584 4.501770 21 H 3.578397 4.148228 3.407581 3.471744 4.795879 22 C 3.589210 3.348561 3.808752 4.502153 3.718335 23 H 3.578671 3.407491 4.148631 4.796470 3.471434 6 7 8 9 10 6 C 0.000000 7 H 1.090255 0.000000 8 C 1.349038 2.216381 0.000000 9 H 2.216382 2.760257 1.090255 0.000000 10 C 3.355712 3.357105 3.881106 4.364606 0.000000 11 H 3.756500 3.541985 4.570037 5.138658 1.101512 12 C 3.881082 4.364545 3.355588 3.356833 2.818679 13 H 4.570008 5.138547 3.756379 3.541645 3.920138 14 C 3.518748 3.330438 3.799327 3.910637 1.482179 15 H 4.590167 4.273630 4.910360 4.948551 2.120020 16 H 3.045968 2.566594 3.510387 3.580161 2.121470 17 C 3.799125 3.910368 3.518585 3.330247 2.546884 18 H 4.910121 4.948221 4.589913 4.273258 3.294087 19 H 3.509776 3.579422 3.045532 2.566220 3.295504 20 C 3.493215 3.885331 3.762434 4.369504 1.342440 21 H 3.981317 4.432957 4.378631 5.142689 2.139002 22 C 3.762533 4.369641 3.493100 3.885081 2.425924 23 H 4.378803 5.142895 3.981216 4.432664 3.393778 11 12 13 14 15 11 H 0.000000 12 C 3.920138 0.000000 13 H 5.021555 1.101512 0.000000 14 C 2.192107 2.546883 3.528123 0.000000 15 H 2.505269 3.293918 4.195072 1.125415 0.000000 16 H 2.508192 3.295671 4.197985 1.125844 1.801975 17 C 3.528124 1.482179 2.192107 1.521904 2.167571 18 H 4.195264 2.120033 2.505181 2.167566 2.254936 19 H 4.197796 2.121457 2.508282 2.168337 2.887190 20 C 2.133845 2.425925 3.439071 2.487577 3.206458 21 H 2.496677 3.393778 4.312942 3.496227 4.127782 22 C 3.439070 1.342440 2.133845 2.896993 3.680678 23 H 4.312942 2.139001 2.496676 3.996503 4.753083 16 17 18 19 20 16 H 0.000000 17 C 2.168331 0.000000 18 H 2.887005 1.125414 0.000000 19 H 2.256479 1.125846 1.801976 0.000000 20 C 3.211914 2.896995 3.680876 3.685634 0.000000 21 H 4.135097 3.996505 4.753319 4.759749 1.100926 22 C 3.685827 2.487577 3.206579 3.211796 1.448538 23 H 4.759979 3.496227 4.127887 4.134995 2.186271 21 22 23 21 H 0.000000 22 C 2.186271 0.000000 23 H 2.462997 1.100926 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): 1.1501823 0.6762141 0.5579351 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 449.4012995770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000289 0.000000 0.000134 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.898090876026E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.45D-08 Max=7.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.91D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000376094 -0.000000022 -0.000112204 2 6 -0.000647783 -0.000003095 -0.000389017 3 6 -0.000647730 0.000003088 -0.000388970 4 8 -0.000570932 0.000008138 -0.000288960 5 8 -0.000571158 -0.000008165 -0.000289131 6 6 -0.001247363 -0.000004053 -0.000876189 7 1 -0.000139760 0.000004066 -0.000094440 8 6 -0.001247357 0.000004099 -0.000876187 9 1 -0.000139756 -0.000004058 -0.000094439 10 6 0.000892942 0.000004301 0.000553699 11 1 0.000078613 0.000000519 0.000049015 12 6 0.000893216 -0.000004294 0.000553876 13 1 0.000078664 -0.000000520 0.000049048 14 6 0.000510579 -0.000003317 0.000254880 15 1 0.000041348 0.000000955 -0.000013232 16 1 0.000013325 0.000001564 0.000037737 17 6 0.000510236 0.000003292 0.000254670 18 1 0.000041283 -0.000000939 -0.000013336 19 1 0.000013220 -0.000001603 0.000037768 20 6 0.001139601 -0.000001030 0.000746326 21 1 0.000117512 0.000001142 0.000076282 22 6 0.001139831 0.000001074 0.000746491 23 1 0.000117565 -0.000001141 0.000076311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247363 RMS 0.000441580 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002826031 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 9.83375 # 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 8 0 -2.158361 0.000027 0.247740 2 6 0 -1.613082 1.136456 -0.382845 3 6 0 -1.613165 -1.136435 -0.382855 4 8 0 -1.951995 -2.223145 0.047643 5 8 0 -1.951829 2.223187 0.047666 6 6 0 -0.702784 -0.674521 -1.477999 7 1 0 -0.162007 -1.380156 -2.109105 8 6 0 -0.702736 0.674484 -1.477995 9 1 0 -0.161911 1.380085 -2.109097 10 6 0 1.848339 -1.409325 0.616451 11 1 0 1.858721 -2.510751 0.609004 12 6 0 1.848560 1.409335 0.616035 13 1 0 1.859153 2.510757 0.608294 14 6 0 2.676339 -0.761160 -0.428109 15 1 0 3.733923 -1.127665 -0.310905 16 1 0 2.323139 -1.128635 -1.431970 17 6 0 2.676325 0.760734 -0.428440 18 1 0 3.733933 1.127302 -0.311668 19 1 0 2.322859 1.127773 -1.432369 20 6 0 1.135244 -0.724067 1.524187 21 1 0 0.532604 -1.231116 2.293422 22 6 0 1.135387 0.724456 1.523996 23 1 0 0.532897 1.231827 2.293136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409410 0.000000 3 C 1.409410 2.272891 0.000000 4 O 2.241679 3.403983 1.216994 0.000000 5 O 2.241679 1.216994 3.403983 4.446332 0.000000 6 C 2.356246 2.303832 1.497163 2.507260 3.504922 7 H 3.383054 3.379190 2.268303 2.926816 4.564998 8 C 2.356246 1.497164 2.303831 3.504922 2.507260 9 H 3.383054 2.268303 3.379190 4.564997 2.926816 10 C 4.263317 4.411465 3.613183 3.927899 5.287715 11 H 4.750944 5.132182 3.863486 3.862564 6.102914 12 C 4.263473 3.613196 4.411605 5.287930 3.927894 13 H 4.751229 3.863609 5.132385 6.103197 3.862717 14 C 4.940698 4.690642 4.306126 4.877009 5.527443 15 H 6.025180 5.807054 5.347580 5.801578 6.609430 16 H 4.917230 4.661023 4.073720 4.654458 5.630221 17 C 4.940656 4.306072 4.690528 5.527344 4.877013 18 H 6.025182 5.347497 5.806982 6.609417 5.801549 19 H 4.916900 4.073476 4.660515 5.629695 4.654395 20 C 3.605755 3.827742 3.370550 3.736103 4.516241 21 H 3.597475 4.167945 3.431581 3.492976 4.811241 22 C 3.605885 3.370440 3.827993 4.516625 3.735859 23 H 3.597756 3.431500 4.168354 4.811836 3.492677 6 7 8 9 10 6 C 0.000000 7 H 1.090255 0.000000 8 C 1.349005 2.216356 0.000000 9 H 2.216356 2.760241 1.090255 0.000000 10 C 3.381552 3.386887 3.903454 4.387542 0.000000 11 H 3.780031 3.570673 4.589374 5.158453 1.101500 12 C 3.903433 4.387485 3.381431 3.386619 2.818660 13 H 4.589350 5.158348 3.779917 3.570341 3.920105 14 C 3.539526 3.356354 3.818571 3.932723 1.482163 15 H 4.609970 4.298319 4.928873 4.969892 2.120082 16 H 3.060155 2.587997 3.522681 3.595504 2.121380 17 C 3.818365 3.932451 3.539359 3.356156 2.546863 18 H 4.928626 4.969555 4.609707 4.297936 3.294138 19 H 3.522053 3.594751 3.059702 2.587605 3.295405 20 C 3.520501 3.913327 3.787771 4.394407 1.342411 21 H 4.007443 4.459478 4.402382 5.165549 2.138960 22 C 3.787873 4.394547 3.520390 3.913080 2.425893 23 H 4.402560 5.165760 4.007349 4.459192 3.393721 11 12 13 14 15 11 H 0.000000 12 C 3.920105 0.000000 13 H 5.021508 1.101500 0.000000 14 C 2.192070 2.546862 3.528083 0.000000 15 H 2.505104 3.293962 4.194974 1.125410 0.000000 16 H 2.508287 3.295579 4.197992 1.125844 1.801971 17 C 3.528084 1.482163 2.192070 1.521894 2.167574 18 H 4.195175 2.120097 2.505011 2.167569 2.254968 19 H 4.197795 2.121366 2.508381 2.168307 2.887176 20 C 2.133827 2.425894 3.439038 2.487530 3.206803 21 H 2.496660 3.393722 4.312887 3.496168 4.128155 22 C 3.439038 1.342411 2.133827 2.896947 3.680979 23 H 4.312887 2.138959 2.496659 3.996438 4.753400 16 17 18 19 20 16 H 0.000000 17 C 2.168301 0.000000 18 H 2.886983 1.125408 0.000000 19 H 2.256408 1.125846 1.801972 0.000000 20 C 3.211485 2.896949 3.681184 3.685235 0.000000 21 H 4.134618 3.996440 4.753645 4.759295 1.100907 22 C 3.685436 2.487531 3.206928 3.211362 1.448522 23 H 4.759534 3.496168 4.128264 4.134511 2.186236 21 22 23 21 H 0.000000 22 C 2.186235 0.000000 23 H 2.462943 1.100908 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): 1.1476197 0.6711380 0.5550775 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 448.8582213112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000293 0.000000 0.000138 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.900867281387E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.38D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=1.94D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000363155 -0.000000021 -0.000114462 2 6 -0.000617444 -0.000003220 -0.000369582 3 6 -0.000617395 0.000003209 -0.000369537 4 8 -0.000555521 0.000007051 -0.000285759 5 8 -0.000555725 -0.000007072 -0.000285930 6 6 -0.001178227 -0.000003897 -0.000819167 7 1 -0.000131914 0.000003892 -0.000087877 8 6 -0.001178222 0.000003935 -0.000819168 9 1 -0.000131910 -0.000003886 -0.000087876 10 6 0.000846201 0.000004829 0.000522184 11 1 0.000073783 0.000000491 0.000045617 12 6 0.000846491 -0.000004823 0.000522375 13 1 0.000073839 -0.000000493 0.000045654 14 6 0.000482402 -0.000003247 0.000239478 15 1 0.000038793 0.000001018 -0.000012434 16 1 0.000012967 0.000001400 0.000035750 17 6 0.000482004 0.000003238 0.000239230 18 1 0.000038717 -0.000000995 -0.000012555 19 1 0.000012845 -0.000001445 0.000035785 20 6 0.001096982 -0.000001495 0.000715905 21 1 0.000113597 0.000001158 0.000073123 22 6 0.001097236 0.000001531 0.000716092 23 1 0.000113656 -0.000001158 0.000073154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178227 RMS 0.000420120 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 = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002884305 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 10.09256 # 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 8 0 -2.161459 0.000027 0.246889 2 6 0 -1.619864 1.136447 -0.386843 3 6 0 -1.619947 -1.136426 -0.386853 4 8 0 -1.956618 -2.223139 0.045288 5 8 0 -1.956453 2.223180 0.045310 6 6 0 -0.715535 -0.674506 -1.486950 7 1 0 -0.178413 -1.380154 -2.121153 8 6 0 -0.715487 0.674469 -1.486945 9 1 0 -0.178316 1.380084 -2.121145 10 6 0 1.857558 -1.409313 0.622144 11 1 0 1.868236 -2.510727 0.614887 12 6 0 1.857781 1.409324 0.621730 13 1 0 1.868675 2.510733 0.614183 14 6 0 2.681609 -0.761156 -0.425516 15 1 0 3.739635 -1.127669 -0.312423 16 1 0 2.324530 -1.128614 -1.428006 17 6 0 2.681590 0.760729 -0.425850 18 1 0 3.739639 1.127311 -0.313203 19 1 0 2.324231 1.127745 -1.428404 20 6 0 1.147268 -0.724059 1.532039 21 1 0 0.547251 -1.231092 2.303307 22 6 0 1.147414 0.724448 1.531850 23 1 0 0.547551 1.231803 2.303026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409394 0.000000 3 C 1.409394 2.272873 0.000000 4 O 2.241667 3.403962 1.216979 0.000000 5 O 2.241667 1.216979 3.403962 4.446318 0.000000 6 C 2.356244 2.303822 1.497178 2.507250 3.504893 7 H 3.383045 3.379185 2.268307 2.926790 4.564976 8 C 2.356244 1.497179 2.303821 3.504893 2.507251 9 H 3.383045 2.268308 3.379185 4.564975 2.926791 10 C 4.275460 4.426219 3.631195 3.942462 5.298530 11 H 4.762117 5.145112 3.880671 3.877713 6.112490 12 C 4.275619 3.631211 4.426361 5.298746 3.942461 13 H 4.762408 3.880801 5.145321 6.112777 3.877874 14 C 4.948418 4.701602 4.318067 4.885918 5.535301 15 H 6.033859 5.818590 5.360106 5.811653 6.618277 16 H 4.919675 4.666129 4.079578 4.657983 5.633116 17 C 4.948371 4.318008 4.701483 5.535197 4.885919 18 H 6.033857 5.360016 5.818512 6.618260 5.811619 19 H 4.919326 4.079314 4.665602 5.632571 4.657903 20 C 3.622649 3.847156 3.392591 3.753901 4.530967 21 H 3.616852 4.187903 3.455816 3.514564 4.826911 22 C 3.622783 3.392485 3.847410 4.531352 3.753663 23 H 3.617141 3.455745 4.188318 4.827511 3.514277 6 7 8 9 10 6 C 0.000000 7 H 1.090254 0.000000 8 C 1.348975 2.216336 0.000000 9 H 2.216336 2.760239 1.090254 0.000000 10 C 3.407202 3.416387 3.925680 4.410346 0.000000 11 H 3.803327 3.599011 4.608557 5.178094 1.101489 12 C 3.925663 4.410292 3.407085 3.416124 2.818637 13 H 4.608540 5.177995 3.803222 3.598688 3.920070 14 C 3.560160 3.382021 3.837697 3.954647 1.482147 15 H 4.629624 4.322772 4.947254 4.991056 2.120131 16 H 3.074359 2.609300 3.535009 3.610851 2.121314 17 C 3.837485 3.954371 3.559986 3.381818 2.546842 18 H 4.946999 4.990711 4.629350 4.322374 3.294171 19 H 3.534362 3.610081 3.073885 2.608889 3.295330 20 C 3.547785 3.941281 3.813135 4.419314 1.342384 21 H 4.033666 4.486051 4.426249 5.188492 2.138919 22 C 3.813240 4.419457 3.547678 3.941039 2.425862 23 H 4.426434 5.188709 4.033580 4.485773 3.393668 11 12 13 14 15 11 H 0.000000 12 C 3.920070 0.000000 13 H 5.021459 1.101489 0.000000 14 C 2.192034 2.546841 3.528043 0.000000 15 H 2.504972 3.293987 4.194885 1.125407 0.000000 16 H 2.508357 3.295512 4.197997 1.125841 1.801958 17 C 3.528044 1.482148 2.192034 1.521884 2.167573 18 H 4.195094 2.120146 2.504876 2.167567 2.254980 19 H 4.197791 2.121299 2.508455 2.168283 2.887158 20 C 2.133810 2.425863 3.439006 2.487489 3.207072 21 H 2.496644 3.393668 4.312836 3.496112 4.128445 22 C 3.439006 1.342384 2.133809 2.896905 3.681208 23 H 4.312836 2.138919 2.496643 3.996378 4.753640 16 17 18 19 20 16 H 0.000000 17 C 2.168277 0.000000 18 H 2.886956 1.125406 0.000000 19 H 2.256359 1.125843 1.801958 0.000000 20 C 3.211149 2.896906 3.681422 3.684921 0.000000 21 H 4.134238 3.996380 4.753896 4.758932 1.100890 22 C 3.685131 2.487489 3.207202 3.211020 1.448507 23 H 4.759183 3.496112 4.128559 4.134125 2.186202 21 22 23 21 H 0.000000 22 C 2.186202 0.000000 23 H 2.462895 1.100890 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): 1.1451123 0.6660966 0.5522101 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 448.3183222362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000298 0.000000 0.000142 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.903504917155E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.32D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=1.98D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000351221 -0.000000014 -0.000116123 2 6 -0.000588142 -0.000003304 -0.000350449 3 6 -0.000588103 0.000003294 -0.000350407 4 8 -0.000539764 0.000006121 -0.000280878 5 8 -0.000539950 -0.000006140 -0.000281042 6 6 -0.001111539 -0.000003738 -0.000764551 7 1 -0.000124318 0.000003725 -0.000081620 8 6 -0.001111535 0.000003764 -0.000764556 9 1 -0.000124313 -0.000003720 -0.000081620 10 6 0.000801834 0.000005255 0.000491966 11 1 0.000069324 0.000000473 0.000042478 12 6 0.000802138 -0.000005250 0.000492173 13 1 0.000069384 -0.000000475 0.000042519 14 6 0.000456580 -0.000003180 0.000225224 15 1 0.000036445 0.000001063 -0.000011627 16 1 0.000012693 0.000001260 0.000033876 17 6 0.000456122 0.000003186 0.000224933 18 1 0.000036357 -0.000001033 -0.000011765 19 1 0.000012556 -0.000001313 0.000033915 20 6 0.001053124 -0.000001910 0.000683895 21 1 0.000109429 0.000001170 0.000069759 22 6 0.001053405 0.000001939 0.000684106 23 1 0.000109494 -0.000001173 0.000069794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111539 RMS 0.000399183 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 = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002949148 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 10.35138 # 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 8 0 -2.164620 0.000027 0.245977 2 6 0 -1.626672 1.136439 -0.390836 3 6 0 -1.626754 -1.136418 -0.390845 4 8 0 -1.961347 -2.223135 0.042854 5 8 0 -1.961184 2.223176 0.042874 6 6 0 -0.728205 -0.674492 -1.495750 7 1 0 -0.194690 -1.380158 -2.132969 8 6 0 -0.728157 0.674456 -1.495746 9 1 0 -0.194593 1.380089 -2.132961 10 6 0 1.866768 -1.409301 0.627789 11 1 0 1.877666 -2.510702 0.620660 12 6 0 1.866994 1.409312 0.627378 13 1 0 1.878113 2.510708 0.619961 14 6 0 2.686873 -0.761151 -0.422947 15 1 0 3.745326 -1.127664 -0.313917 16 1 0 2.325980 -1.128602 -1.424066 17 6 0 2.686849 0.760724 -0.423284 18 1 0 3.745321 1.127312 -0.314717 19 1 0 2.325659 1.127727 -1.424463 20 6 0 1.159414 -0.724051 1.539935 21 1 0 0.562072 -1.231070 2.313261 22 6 0 1.159564 0.724441 1.539749 23 1 0 0.562380 1.231782 2.312986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409379 0.000000 3 C 1.409379 2.272857 0.000000 4 O 2.241658 3.403944 1.216964 0.000000 5 O 2.241658 1.216964 3.403943 4.446311 0.000000 6 C 2.356242 2.303812 1.497191 2.507237 3.504866 7 H 3.383034 3.379181 2.268306 2.926755 4.564955 8 C 2.356242 1.497192 2.303811 3.504865 2.507238 9 H 3.383035 2.268307 3.379181 4.564955 2.926756 10 C 4.287665 4.441003 3.649216 3.957138 5.309447 11 H 4.773282 5.158017 3.897789 3.892888 6.122108 12 C 4.287827 3.649236 4.441148 5.309665 3.957141 13 H 4.773581 3.897928 5.158232 6.122400 3.893059 14 C 4.956192 4.712595 4.330039 4.894928 5.543251 15 H 6.042568 5.830132 5.372638 5.821809 6.627193 16 H 4.922229 4.671342 4.085550 4.661656 5.636143 17 C 4.956139 4.329974 4.712470 5.543142 4.894924 18 H 6.042561 5.372539 5.830048 6.627172 5.821768 19 H 4.921857 4.085263 4.670791 5.635576 4.661556 20 C 3.639755 3.866726 3.414776 3.771957 4.545929 21 H 3.636497 4.208068 3.480245 3.536465 4.842860 22 C 3.639892 3.414675 3.866983 4.546316 3.771725 23 H 3.636795 3.480186 4.208490 4.843465 3.536191 6 7 8 9 10 6 C 0.000000 7 H 1.090253 0.000000 8 C 1.348948 2.216321 0.000000 9 H 2.216322 2.760247 1.090253 0.000000 10 C 3.432673 3.445612 3.947794 4.433017 0.000000 11 H 3.826411 3.627018 4.627604 5.197589 1.101478 12 C 3.947780 4.432968 3.432561 3.445354 2.818613 13 H 4.627595 5.197498 3.826315 3.626706 3.920034 14 C 3.580667 3.407456 3.856721 3.976418 1.482133 15 H 4.649148 4.347003 4.965522 5.012056 2.120167 16 H 3.088593 2.630514 3.547381 3.626203 2.121268 17 C 3.856504 3.976137 3.580486 3.407244 2.546821 18 H 4.965256 5.011700 4.648861 4.346588 3.294190 19 H 3.546711 3.625415 3.088095 2.630080 3.295274 20 C 3.575045 3.969169 3.838503 4.444199 1.342359 21 H 4.059946 4.512635 4.450197 5.211485 2.138881 22 C 3.838612 4.444345 3.574943 3.968930 2.425833 23 H 4.450390 5.211709 4.059870 4.512366 3.393617 11 12 13 14 15 11 H 0.000000 12 C 3.920034 0.000000 13 H 5.021410 1.101478 0.000000 14 C 2.191999 2.546820 3.528005 0.000000 15 H 2.504871 3.293996 4.194802 1.125407 0.000000 16 H 2.508404 3.295466 4.198001 1.125834 1.801936 17 C 3.528006 1.482133 2.191999 1.521875 2.167566 18 H 4.195022 2.120183 2.504770 2.167561 2.254976 19 H 4.197784 2.121253 2.508506 2.168265 2.887137 20 C 2.133793 2.425833 3.438975 2.487451 3.207274 21 H 2.496627 3.393618 4.312787 3.496060 4.128663 22 C 3.438975 1.342359 2.133793 2.896866 3.681377 23 H 4.312787 2.138881 2.496626 3.996321 4.753814 16 17 18 19 20 16 H 0.000000 17 C 2.168258 0.000000 18 H 2.886924 1.125405 0.000000 19 H 2.256330 1.125837 1.801937 0.000000 20 C 3.210894 2.896868 3.681602 3.684680 0.000000 21 H 4.133943 3.996323 4.754083 4.758649 1.100872 22 C 3.684901 2.487452 3.207411 3.210758 1.448492 23 H 4.758914 3.496061 4.128783 4.133825 2.186170 21 22 23 21 H 0.000000 22 C 2.186170 0.000000 23 H 2.462852 1.100872 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): 1.1426635 0.6610882 0.5493312 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 447.7815060473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000303 0.000000 0.000146 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.906007341489E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.25D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.01D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000340154 -0.000000015 -0.000117188 2 6 -0.000559862 -0.000003350 -0.000331684 3 6 -0.000559832 0.000003342 -0.000331639 4 8 -0.000523669 0.000005335 -0.000274515 5 8 -0.000523833 -0.000005350 -0.000274672 6 6 -0.001047355 -0.000003571 -0.000712371 7 1 -0.000116984 0.000003564 -0.000075670 8 6 -0.001047342 0.000003590 -0.000712372 9 1 -0.000116979 -0.000003560 -0.000075669 10 6 0.000759640 0.000005590 0.000462961 11 1 0.000065189 0.000000461 0.000039566 12 6 0.000759959 -0.000005586 0.000463181 13 1 0.000065253 -0.000000463 0.000039611 14 6 0.000432963 -0.000003113 0.000212064 15 1 0.000034297 0.000001094 -0.000010802 16 1 0.000012512 0.000001140 0.000032099 17 6 0.000432440 0.000003132 0.000211726 18 1 0.000034196 -0.000001056 -0.000010956 19 1 0.000012358 -0.000001202 0.000032142 20 6 0.001008358 -0.000002279 0.000650715 21 1 0.000105053 0.000001176 0.000066243 22 6 0.001008667 0.000002302 0.000650948 23 1 0.000105126 -0.000001181 0.000066281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047355 RMS 0.000378788 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 = 0.000000009 at pt 37 Maximum DWI gradient std dev = 0.003020018 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 10.61019 # 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 8 0 -2.167852 0.000027 0.245005 2 6 0 -1.633510 1.136431 -0.394819 3 6 0 -1.633592 -1.136410 -0.394828 4 8 0 -1.966186 -2.223135 0.040349 5 8 0 -1.966024 2.223176 0.040368 6 6 0 -0.740797 -0.674480 -1.504401 7 1 0 -0.210839 -1.380167 -2.144555 8 6 0 -0.740749 0.674444 -1.504396 9 1 0 -0.210740 1.380098 -2.144546 10 6 0 1.875979 -1.409289 0.633388 11 1 0 1.887030 -2.510678 0.626333 12 6 0 1.876210 1.409299 0.632980 13 1 0 1.887487 2.510684 0.625642 14 6 0 2.692148 -0.761147 -0.420395 15 1 0 3.751011 -1.127651 -0.315377 16 1 0 2.327508 -1.128600 -1.420144 17 6 0 2.692117 0.760719 -0.420737 18 1 0 3.750996 1.127307 -0.316202 19 1 0 2.327160 1.127717 -1.420540 20 6 0 1.171669 -0.724044 1.547856 21 1 0 0.577040 -1.231051 2.323253 22 6 0 1.171822 0.724434 1.547672 23 1 0 0.577359 1.231763 2.322986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409365 0.000000 3 C 1.409365 2.272842 0.000000 4 O 2.241651 3.403928 1.216950 0.000000 5 O 2.241651 1.216950 3.403928 4.446310 0.000000 6 C 2.356239 2.303802 1.497203 2.507222 3.504839 7 H 3.383021 3.379177 2.268301 2.926712 4.564936 8 C 2.356239 1.497203 2.303802 3.504839 2.507223 9 H 3.383021 2.268302 3.379177 4.564936 2.926713 10 C 4.299952 4.455829 3.667258 3.971936 5.320475 11 H 4.784466 5.170915 3.914864 3.908111 6.131782 12 C 4.300117 3.667283 4.455978 5.320695 3.971945 13 H 4.784774 3.915014 5.171137 6.132080 3.908293 14 C 4.964045 4.723640 4.342063 4.904057 5.551311 15 H 6.051332 5.841699 5.385196 5.832064 6.636195 16 H 4.924915 4.676679 4.091656 4.665496 5.639319 17 C 4.963987 4.341991 4.723509 5.551195 4.904047 18 H 6.051320 5.385088 5.841609 6.636171 5.832014 19 H 4.924516 4.091343 4.676101 5.638725 4.665374 20 C 3.657062 3.886436 3.437086 3.790249 4.561112 21 H 3.656379 4.228407 3.504828 3.558635 4.859056 22 C 3.657203 3.436991 3.886695 4.561500 3.790023 23 H 3.656688 3.504782 4.228838 4.859668 3.558376 6 7 8 9 10 6 C 0.000000 7 H 1.090252 0.000000 8 C 1.348923 2.216311 0.000000 9 H 2.216311 2.760265 1.090252 0.000000 10 C 3.457977 3.474568 3.969802 4.455557 0.000000 11 H 3.849302 3.654713 4.646529 5.216948 1.101467 12 C 3.969793 4.455513 3.457870 3.474315 2.818588 13 H 4.646528 5.216865 3.849216 3.654412 3.919997 14 C 3.601068 3.432673 3.875663 3.998048 1.482119 15 H 4.668563 4.371030 4.983695 5.032905 2.120193 16 H 3.102873 2.651653 3.559813 3.641570 2.121239 17 C 3.875438 3.997761 3.600879 3.432452 2.546800 18 H 4.983418 5.032538 4.668262 4.370595 3.294196 19 H 3.559116 3.640758 3.102347 2.651192 3.295236 20 C 3.602257 3.996964 3.863852 4.469038 1.342336 21 H 4.086245 4.539196 4.474190 5.234494 2.138845 22 C 3.863965 4.469188 3.602159 3.996730 2.425804 23 H 4.474393 5.234726 4.086181 4.538937 3.393569 11 12 13 14 15 11 H 0.000000 12 C 3.919997 0.000000 13 H 5.021362 1.101467 0.000000 14 C 2.191965 2.546800 3.527967 0.000000 15 H 2.504796 3.293991 4.194725 1.125408 0.000000 16 H 2.508431 3.295439 4.198005 1.125825 1.801907 17 C 3.527968 1.482119 2.191965 1.521866 2.167556 18 H 4.194958 2.120209 2.504689 2.167550 2.254958 19 H 4.197775 2.121223 2.508539 2.168251 2.887113 20 C 2.133778 2.425805 3.438944 2.487417 3.207420 21 H 2.496609 3.393570 4.312741 3.496012 4.128820 22 C 3.438944 1.342336 2.133778 2.896831 3.681492 23 H 4.312741 2.138844 2.496608 3.996269 4.753931 16 17 18 19 20 16 H 0.000000 17 C 2.168244 0.000000 18 H 2.886888 1.125406 0.000000 19 H 2.256317 1.125828 1.801908 0.000000 20 C 3.210709 2.896833 3.681730 3.684501 0.000000 21 H 4.133722 3.996271 4.754216 4.758434 1.100855 22 C 3.684736 2.487418 3.207565 3.210565 1.448477 23 H 4.758714 3.496012 4.128946 4.133596 2.186141 21 22 23 21 H 0.000000 22 C 2.186141 0.000000 23 H 2.462815 1.100855 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): 1.1402769 0.6561110 0.5464396 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 447.2476639522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000309 0.000000 0.000150 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.908378257380E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.19D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.22D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.05D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000329829 -0.000000013 -0.000117670 2 6 -0.000532598 -0.000003372 -0.000313321 3 6 -0.000532575 0.000003364 -0.000313277 4 8 -0.000507251 0.000004667 -0.000266884 5 8 -0.000507391 -0.000004678 -0.000267035 6 6 -0.000985719 -0.000003404 -0.000662643 7 1 -0.000109928 0.000003408 -0.000070028 8 6 -0.000985707 0.000003416 -0.000662645 9 1 -0.000109921 -0.000003405 -0.000070027 10 6 0.000719460 0.000005837 0.000435101 11 1 0.000061339 0.000000453 0.000036851 12 6 0.000719804 -0.000005834 0.000435339 13 1 0.000061408 -0.000000454 0.000036900 14 6 0.000411409 -0.000003041 0.000199932 15 1 0.000032340 0.000001112 -0.000009945 16 1 0.000012425 0.000001035 0.000030410 17 6 0.000410816 0.000003073 0.000199549 18 1 0.000032225 -0.000001066 -0.000010120 19 1 0.000012252 -0.000001106 0.000030457 20 6 0.000963001 -0.000002589 0.000616758 21 1 0.000100514 0.000001175 0.000062624 22 6 0.000963330 0.000002604 0.000617008 23 1 0.000100594 -0.000001183 0.000062664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985719 RMS 0.000358960 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 = 0.000000008 at pt 35 Maximum DWI gradient std dev = 0.003093589 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 10.86901 # 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 8 0 -2.171165 0.000027 0.243971 2 6 0 -1.640384 1.136424 -0.398792 3 6 0 -1.640466 -1.136403 -0.398800 4 8 0 -1.971135 -2.223136 0.037781 5 8 0 -1.970974 2.223177 0.037798 6 6 0 -0.753314 -0.674468 -1.512901 7 1 0 -0.226858 -1.380180 -2.155910 8 6 0 -0.753266 0.674432 -1.512897 9 1 0 -0.226759 1.380111 -2.155901 10 6 0 1.885202 -1.409275 0.638941 11 1 0 1.896348 -2.510653 0.631914 12 6 0 1.885437 1.409286 0.638536 13 1 0 1.896816 2.510660 0.631232 14 6 0 2.697453 -0.761142 -0.417853 15 1 0 3.756709 -1.127631 -0.316793 16 1 0 2.329135 -1.128606 -1.416235 17 6 0 2.697413 0.760715 -0.418200 18 1 0 3.756683 1.127297 -0.317646 19 1 0 2.328755 1.127713 -1.416631 20 6 0 1.184018 -0.724036 1.555782 21 1 0 0.592129 -1.231035 2.333254 22 6 0 1.184176 0.724427 1.555602 23 1 0 0.592459 1.231747 2.332996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409351 0.000000 3 C 1.409351 2.272827 0.000000 4 O 2.241647 3.403915 1.216936 0.000000 5 O 2.241647 1.216936 3.403915 4.446314 0.000000 6 C 2.356236 2.303793 1.497212 2.507205 3.504813 7 H 3.383006 3.379174 2.268292 2.926663 4.564918 8 C 2.356236 1.497213 2.303793 3.504813 2.507206 9 H 3.383007 2.268293 3.379173 4.564918 2.926664 10 C 4.312337 4.470708 3.685336 3.986866 5.331621 11 H 4.795694 5.183821 3.931919 3.923402 6.141523 12 C 4.312507 3.685366 4.470860 5.331843 3.986880 13 H 4.796011 3.932080 5.184052 6.141828 3.923597 14 C 4.972005 4.734760 4.354162 4.913323 5.559496 15 H 6.060178 5.853313 5.397805 5.842435 6.645299 16 H 4.927758 4.682161 4.097922 4.669526 5.642659 17 C 4.971939 4.354081 4.734620 5.559373 4.913306 18 H 6.060160 5.397685 5.853216 6.645271 5.842375 19 H 4.927327 4.097577 4.681550 5.642035 4.669376 20 C 3.674557 3.906266 3.459501 3.808756 4.576496 21 H 3.676467 4.248888 3.529526 3.581031 4.875469 22 C 3.674703 3.459413 3.906530 4.576887 3.808537 23 H 3.676789 3.529495 4.249329 4.876089 3.580790 6 7 8 9 10 6 C 0.000000 7 H 1.090250 0.000000 8 C 1.348901 2.216304 0.000000 9 H 2.216304 2.760291 1.090250 0.000000 10 C 3.483121 3.503260 3.991711 4.477967 0.000000 11 H 3.872018 3.682111 4.665345 5.236176 1.101457 12 C 3.991707 4.477928 3.483020 3.503013 2.818561 13 H 4.665355 5.236104 3.871944 3.681823 3.919960 14 C 3.621386 3.457694 3.894542 4.019551 1.482106 15 H 4.687893 4.394876 5.001796 5.053622 2.120209 16 H 3.117222 2.672734 3.572322 3.656960 2.121226 17 C 3.894309 4.019257 3.621186 3.457461 2.546780 18 H 5.001506 5.053242 4.687574 4.394417 3.294191 19 H 3.571592 3.656121 3.116662 2.672241 3.295212 20 C 3.629398 4.024643 3.889161 4.493808 1.342315 21 H 4.112529 4.565695 4.498196 5.257487 2.138810 22 C 3.889278 4.493963 3.629306 4.024414 2.425776 23 H 4.498409 5.257729 4.112477 4.565449 3.393524 11 12 13 14 15 11 H 0.000000 12 C 3.919960 0.000000 13 H 5.021313 1.101457 0.000000 14 C 2.191933 2.546780 3.527929 0.000000 15 H 2.504743 3.293973 4.194652 1.125411 0.000000 16 H 2.508441 3.295429 4.198009 1.125813 1.801872 17 C 3.527931 1.482107 2.191933 1.521857 2.167542 18 H 4.194900 2.120227 2.504629 2.167536 2.254927 19 H 4.197764 2.121208 2.508556 2.168242 2.887087 20 C 2.133763 2.425777 3.438914 2.487387 3.207516 21 H 2.496591 3.393525 4.312698 3.495966 4.128923 22 C 3.438914 1.342315 2.133763 2.896799 3.681562 23 H 4.312698 2.138809 2.496590 3.996220 4.754000 16 17 18 19 20 16 H 0.000000 17 C 2.168234 0.000000 18 H 2.886848 1.125409 0.000000 19 H 2.256320 1.125816 1.801873 0.000000 20 C 3.210584 2.896800 3.681816 3.684377 0.000000 21 H 4.133564 3.996221 4.754303 4.758277 1.100838 22 C 3.684627 2.487387 3.207671 3.210431 1.448463 23 H 4.758575 3.495966 4.129058 4.133430 2.186113 21 22 23 21 H 0.000000 22 C 2.186113 0.000000 23 H 2.462782 1.100838 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): 1.1379554 0.6511633 0.5435339 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 446.7166774701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000315 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.910621539660E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.13D-08 Max=7.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.08D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000320126 -0.000000011 -0.000117582 2 6 -0.000506330 -0.000003357 -0.000295422 3 6 -0.000506317 0.000003351 -0.000295383 4 8 -0.000490555 0.000004113 -0.000258172 5 8 -0.000490673 -0.000004121 -0.000258315 6 6 -0.000926692 -0.000003240 -0.000615386 7 1 -0.000103160 0.000003260 -0.000064693 8 6 -0.000926671 0.000003245 -0.000615384 9 1 -0.000103153 -0.000003258 -0.000064692 10 6 0.000681172 0.000006003 0.000408349 11 1 0.000057747 0.000000446 0.000034317 12 6 0.000681532 -0.000006002 0.000408599 13 1 0.000057820 -0.000000447 0.000034369 14 6 0.000391780 -0.000002960 0.000188776 15 1 0.000030569 0.000001119 -0.000009056 16 1 0.000012432 0.000000942 0.000028794 17 6 0.000391115 0.000003008 0.000188342 18 1 0.000030438 -0.000001065 -0.000009251 19 1 0.000012239 -0.000001023 0.000028848 20 6 0.000917338 -0.000002848 0.000582363 21 1 0.000095857 0.000001168 0.000058949 22 6 0.000917697 0.000002856 0.000582637 23 1 0.000095944 -0.000001178 0.000058992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926692 RMS 0.000339725 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 = 0.000000011 at pt 35 Maximum DWI gradient std dev = 0.003169048 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 11.12782 # 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 8 0 -2.174569 0.000027 0.242878 2 6 0 -1.647298 1.136417 -0.402751 3 6 0 -1.647380 -1.136396 -0.402759 4 8 0 -1.976195 -2.223140 0.035157 5 8 0 -1.976036 2.223181 0.035173 6 6 0 -0.765760 -0.674458 -1.521253 7 1 0 -0.242750 -1.380196 -2.167036 8 6 0 -0.765711 0.674422 -1.521248 9 1 0 -0.242650 1.380127 -2.167026 10 6 0 1.894445 -1.409262 0.644447 11 1 0 1.905636 -2.510629 0.637412 12 6 0 1.894685 1.409273 0.644047 13 1 0 1.906116 2.510636 0.636739 14 6 0 2.702806 -0.761138 -0.415313 15 1 0 3.762439 -1.127604 -0.318150 16 1 0 2.330883 -1.128620 -1.412336 17 6 0 2.702756 0.760711 -0.415666 18 1 0 3.762399 1.127282 -0.319037 19 1 0 2.330465 1.127715 -1.412731 20 6 0 1.196448 -0.724029 1.563693 21 1 0 0.607310 -1.231020 2.343234 22 6 0 1.196611 0.724420 1.563517 23 1 0 0.607654 1.231733 2.342985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409338 0.000000 3 C 1.409338 2.272813 0.000000 4 O 2.241645 3.403904 1.216923 0.000000 5 O 2.241645 1.216923 3.403903 4.446321 0.000000 6 C 2.356232 2.303785 1.497221 2.507186 3.504788 7 H 3.382990 3.379171 2.268280 2.926609 4.564902 8 C 2.356232 1.497221 2.303784 3.504788 2.507187 9 H 3.382990 2.268281 3.379171 4.564901 2.926610 10 C 4.324838 4.485649 3.703461 4.001936 5.342890 11 H 4.806987 5.196752 3.948974 3.938778 6.151344 12 C 4.325013 3.703496 4.485806 5.343116 4.001956 13 H 4.807314 3.949148 5.196993 6.151656 3.938986 14 C 4.980097 4.745975 4.366359 4.922746 5.567823 15 H 6.069131 5.864998 5.410487 5.852943 6.654523 16 H 4.930788 4.687811 4.104373 4.673770 5.646184 17 C 4.980022 4.366268 4.745826 5.567692 4.922720 18 H 6.069105 5.410352 5.864892 6.654491 5.852870 19 H 4.930320 4.103991 4.687163 5.645523 4.673588 20 C 3.692230 3.926201 3.482002 3.827456 4.592066 21 H 3.696731 4.269479 3.554301 3.603612 4.892067 22 C 3.692382 3.481921 3.926470 4.592461 3.827246 23 H 3.697068 3.554288 4.269932 4.892698 3.603390 6 7 8 9 10 6 C 0.000000 7 H 1.090248 0.000000 8 C 1.348880 2.216300 0.000000 9 H 2.216300 2.760323 1.090248 0.000000 10 C 3.508117 3.531697 4.013528 4.500250 0.000000 11 H 3.894575 3.709228 4.684065 5.255282 1.101447 12 C 4.013530 4.500217 3.508021 3.531456 2.818535 13 H 4.684087 5.255221 3.894515 3.708955 3.919923 14 C 3.641643 3.482537 3.913379 4.040944 1.482094 15 H 4.707162 4.418565 5.019849 5.074228 2.120218 16 H 3.131664 2.693780 3.584929 3.672389 2.121225 17 C 3.913136 4.040642 3.641431 3.482292 2.546760 18 H 5.019543 5.073832 4.706822 4.418078 3.294178 19 H 3.584161 3.671516 3.131063 2.693250 3.295201 20 C 3.656447 4.052183 3.914409 4.518489 1.342295 21 H 4.138760 4.592100 4.522181 5.280432 2.138776 22 C 3.914532 4.518650 3.656362 4.051960 2.425749 23 H 4.522406 5.280686 4.138723 4.591867 3.393481 11 12 13 14 15 11 H 0.000000 12 C 3.919923 0.000000 13 H 5.021265 1.101447 0.000000 14 C 2.191901 2.546760 3.527893 0.000000 15 H 2.504710 3.293944 4.194584 1.125415 0.000000 16 H 2.508436 3.295433 4.198013 1.125799 1.801831 17 C 3.527895 1.482094 2.191901 1.521849 2.167526 18 H 4.194849 2.120237 2.504588 2.167519 2.254886 19 H 4.197751 2.121206 2.508559 2.168236 2.887060 20 C 2.133749 2.425750 3.438885 2.487359 3.207571 21 H 2.496573 3.393482 4.312657 3.495922 4.128982 22 C 3.438885 1.342295 2.133749 2.896769 3.681594 23 H 4.312657 2.138776 2.496573 3.996174 4.754027 16 17 18 19 20 16 H 0.000000 17 C 2.168227 0.000000 18 H 2.886804 1.125413 0.000000 19 H 2.256335 1.125802 1.801833 0.000000 20 C 3.210511 2.896771 3.681865 3.684298 0.000000 21 H 4.133460 3.996175 4.754352 4.758169 1.100821 22 C 3.684566 2.487360 3.207737 3.210347 1.448449 23 H 4.758489 3.495922 4.129127 4.133316 2.186088 21 22 23 21 H 0.000000 22 C 2.186088 0.000000 23 H 2.462753 1.100821 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): 1.1357017 0.6462433 0.5406129 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 446.1884205946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000321 0.000000 0.000156 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.912741251304E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=8.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.08D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.11D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000310935 -0.000000005 -0.000116936 2 6 -0.000481063 -0.000003321 -0.000278030 3 6 -0.000481056 0.000003311 -0.000277997 4 8 -0.000473630 0.000003655 -0.000248573 5 8 -0.000473725 -0.000003658 -0.000248707 6 6 -0.000870312 -0.000003080 -0.000570602 7 1 -0.000096692 0.000003116 -0.000059663 8 6 -0.000870286 0.000003077 -0.000570602 9 1 -0.000096683 -0.000003115 -0.000059662 10 6 0.000644669 0.000006091 0.000382669 11 1 0.000054385 0.000000438 0.000031941 12 6 0.000645051 -0.000006091 0.000382933 13 1 0.000054464 -0.000000440 0.000031998 14 6 0.000373951 -0.000002872 0.000178537 15 1 0.000028977 0.000001114 -0.000008133 16 1 0.000012526 0.000000859 0.000027245 17 6 0.000373203 0.000002933 0.000178046 18 1 0.000028828 -0.000001051 -0.000008349 19 1 0.000012313 -0.000000952 0.000027305 20 6 0.000871650 -0.000003041 0.000547860 21 1 0.000091116 0.000001152 0.000055258 22 6 0.000872035 0.000003043 0.000548155 23 1 0.000091213 -0.000001165 0.000055305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872035 RMS 0.000321112 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 = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.003244031 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 11.38664 # 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 8 0 -2.178071 0.000027 0.241725 2 6 0 -1.654257 1.136410 -0.406695 3 6 0 -1.654339 -1.136390 -0.406703 4 8 0 -1.981367 -2.223146 0.032486 5 8 0 -1.981209 2.223186 0.032500 6 6 0 -0.778138 -0.674449 -1.529455 7 1 0 -0.258518 -1.380215 -2.177934 8 6 0 -0.778089 0.674413 -1.529451 9 1 0 -0.258416 1.380146 -2.177925 10 6 0 1.903716 -1.409248 0.649907 11 1 0 1.914909 -2.510606 0.642830 12 6 0 1.903961 1.409259 0.649511 13 1 0 1.915403 2.510612 0.642168 14 6 0 2.708227 -0.761134 -0.412768 15 1 0 3.768219 -1.127571 -0.319431 16 1 0 2.332779 -1.128640 -1.408441 17 6 0 2.708166 0.760707 -0.413129 18 1 0 3.768163 1.127264 -0.320358 19 1 0 2.332318 1.127721 -1.408837 20 6 0 1.208944 -0.724023 1.571572 21 1 0 0.622555 -1.231008 2.353163 22 6 0 1.209113 0.724413 1.571401 23 1 0 0.622915 1.231720 2.352926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409325 0.000000 3 C 1.409325 2.272800 0.000000 4 O 2.241644 3.403894 1.216911 0.000000 5 O 2.241644 1.216911 3.403894 4.446332 0.000000 6 C 2.356228 2.303776 1.497228 2.507167 3.504764 7 H 3.382972 3.379169 2.268266 2.926551 4.564886 8 C 2.356228 1.497229 2.303776 3.504764 2.507167 9 H 3.382973 2.268267 3.379169 4.564886 2.926553 10 C 4.337471 4.500662 3.721644 4.017152 5.354289 11 H 4.818366 5.209720 3.966046 3.954254 6.161252 12 C 4.337651 3.721685 4.500824 5.354518 4.017179 13 H 4.818706 3.966235 5.209972 6.161574 3.954477 14 C 4.988350 4.757308 4.378680 4.932345 5.576310 15 H 6.078218 5.876774 5.423268 5.863606 6.663884 16 H 4.934035 4.693656 4.111040 4.678255 5.649915 17 C 4.988264 4.378576 4.757149 5.576170 4.932308 18 H 6.078183 5.423116 5.876659 6.663847 5.863517 19 H 4.933523 4.110614 4.692963 5.649212 4.678035 20 C 3.710069 3.946223 3.504569 3.846329 4.607804 21 H 3.717139 4.290147 3.579114 3.626333 4.908821 22 C 3.710228 3.504496 3.946497 4.608202 3.846126 23 H 3.717494 3.579121 4.290615 4.909463 3.626133 6 7 8 9 10 6 C 0.000000 7 H 1.090246 0.000000 8 C 1.348861 2.216299 0.000000 9 H 2.216299 2.760361 1.090246 0.000000 10 C 3.532972 3.559886 4.035260 4.522407 0.000000 11 H 3.916989 3.736078 4.702700 5.274272 1.101437 12 C 4.035268 4.522381 3.532884 3.559651 2.818507 13 H 4.702736 5.274225 3.916945 3.735822 3.919886 14 C 3.661864 3.507228 3.932197 4.062244 1.482082 15 H 4.726399 4.442125 5.037878 5.094746 2.120219 16 H 3.146226 2.714816 3.597658 3.687872 2.121234 17 C 3.931942 4.061933 3.661638 3.506967 2.546741 18 H 5.037553 5.094331 4.726033 4.441604 3.294158 19 H 3.596845 3.686961 3.145579 2.714243 3.295199 20 C 3.683385 4.079563 3.939577 4.543060 1.342278 21 H 4.164904 4.618376 4.546111 5.303300 2.138744 22 C 3.939707 4.543227 3.683307 4.079346 2.425723 23 H 4.546352 5.303567 4.164883 4.618158 3.393441 11 12 13 14 15 11 H 0.000000 12 C 3.919886 0.000000 13 H 5.021218 1.101437 0.000000 14 C 2.191870 2.546740 3.527858 0.000000 15 H 2.504694 3.293905 4.194518 1.125420 0.000000 16 H 2.508418 3.295449 4.198019 1.125784 1.801786 17 C 3.527859 1.482083 2.191870 1.521840 2.167506 18 H 4.194804 2.120240 2.504562 2.167499 2.254835 19 H 4.197736 2.121214 2.508551 2.168232 2.887033 20 C 2.133736 2.425724 3.438857 2.487334 3.207590 21 H 2.496555 3.393441 4.312619 3.495881 4.129003 22 C 3.438857 1.342277 2.133735 2.896742 3.681591 23 H 4.312619 2.138743 2.496554 3.996130 4.754018 16 17 18 19 20 16 H 0.000000 17 C 2.168224 0.000000 18 H 2.886756 1.125418 0.000000 19 H 2.256361 1.125787 1.801788 0.000000 20 C 3.210483 2.896744 3.681884 3.684258 0.000000 21 H 4.133402 3.996132 4.754368 4.758102 1.100805 22 C 3.684547 2.487335 3.207768 3.210306 1.448435 23 H 4.758447 3.495881 4.129158 4.133248 2.186064 21 22 23 21 H 0.000000 22 C 2.186064 0.000000 23 H 2.462728 1.100805 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): 1.1335185 0.6413497 0.5376755 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 445.6627638282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000329 0.000000 0.000159 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.914741635572E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.02D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=2.13D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000302148 -0.000000003 -0.000115754 2 6 -0.000456790 -0.000003258 -0.000261183 3 6 -0.000456796 0.000003251 -0.000261153 4 8 -0.000456540 0.000003277 -0.000238268 5 8 -0.000456611 -0.000003276 -0.000238391 6 6 -0.000816614 -0.000002923 -0.000528289 7 1 -0.000090530 0.000002979 -0.000054936 8 6 -0.000816582 0.000002915 -0.000528284 9 1 -0.000090519 -0.000002979 -0.000054934 10 6 0.000609874 0.000006100 0.000358047 11 1 0.000051233 0.000000429 0.000029713 12 6 0.000610277 -0.000006104 0.000358323 13 1 0.000051317 -0.000000431 0.000029774 14 6 0.000357796 -0.000002770 0.000169158 15 1 0.000027557 0.000001099 -0.000007177 16 1 0.000012704 0.000000782 0.000025752 17 6 0.000356959 0.000002845 0.000168606 18 1 0.000027389 -0.000001027 -0.000007418 19 1 0.000012467 -0.000000887 0.000025820 20 6 0.000826187 -0.000003176 0.000513525 21 1 0.000086329 0.000001129 0.000051587 22 6 0.000826607 0.000003172 0.000513847 23 1 0.000086435 -0.000001145 0.000051637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826607 RMS 0.000303148 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 = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.003315786 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 11.64545 # 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 8 0 -2.181681 0.000027 0.240514 2 6 0 -1.661266 1.136404 -0.410622 3 6 0 -1.661348 -1.136384 -0.410629 4 8 0 -1.986652 -2.223152 0.029775 5 8 0 -1.986494 2.223193 0.029788 6 6 0 -0.790454 -0.674440 -1.537511 7 1 0 -0.274164 -1.380236 -2.188608 8 6 0 -0.790405 0.674404 -1.537506 9 1 0 -0.274060 1.380167 -2.188598 10 6 0 1.913022 -1.409235 0.655318 11 1 0 1.924181 -2.510583 0.648174 12 6 0 1.913273 1.409246 0.654928 13 1 0 1.924690 2.510589 0.647524 14 6 0 2.713738 -0.761130 -0.410209 15 1 0 3.774071 -1.127533 -0.320618 16 1 0 2.334853 -1.128667 -1.404549 17 6 0 2.713663 0.760703 -0.410579 18 1 0 3.773996 1.127244 -0.321592 19 1 0 2.334340 1.127730 -1.404945 20 6 0 1.221491 -0.724016 1.579399 21 1 0 0.637835 -1.230998 2.363013 22 6 0 1.221667 0.724406 1.579233 23 1 0 0.638213 1.231709 2.362789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409313 0.000000 3 C 1.409312 2.272788 0.000000 4 O 2.241645 3.403887 1.216899 0.000000 5 O 2.241644 1.216899 3.403886 4.446345 0.000000 6 C 2.356223 2.303769 1.497235 2.507146 3.504741 7 H 3.382954 3.379167 2.268250 2.926490 4.564872 8 C 2.356223 1.497235 2.303769 3.504741 2.507147 9 H 3.382955 2.268250 3.379167 4.564872 2.926492 10 C 4.350250 4.515755 3.739895 4.032521 5.365822 11 H 4.829849 5.222738 3.983152 3.969842 6.171257 12 C 4.350435 3.739943 4.515923 5.366055 4.032555 13 H 4.830203 3.983358 5.223004 6.171590 3.970083 14 C 4.996791 4.768784 4.391150 4.942142 5.584976 15 H 6.087466 5.888668 5.436172 5.874444 6.673399 16 H 4.937535 4.699724 4.117956 4.683011 5.653877 17 C 4.996693 4.391031 4.768612 5.584824 4.942092 18 H 6.087419 5.436000 5.888541 6.673357 5.874336 19 H 4.936972 4.117478 4.698978 5.653123 4.682745 20 C 3.728060 3.966313 3.527183 3.865350 4.623689 21 H 3.737659 4.310860 3.603927 3.649152 4.925696 22 C 3.728226 3.527119 3.966594 4.624093 3.865157 23 H 3.738034 3.603956 4.311345 4.926352 3.648976 6 7 8 9 10 6 C 0.000000 7 H 1.090244 0.000000 8 C 1.348844 2.216300 0.000000 9 H 2.216300 2.760403 1.090244 0.000000 10 C 3.557697 3.587833 4.056913 4.544442 0.000000 11 H 3.939274 3.762677 4.721262 5.293153 1.101428 12 C 4.056929 4.544424 3.557616 3.587605 2.818480 13 H 4.721313 5.293121 3.939248 3.762439 3.919849 14 C 3.682076 3.531792 3.951021 4.083473 1.482071 15 H 4.745631 4.465586 5.055911 5.115201 2.120215 16 H 3.160940 2.735874 3.610537 3.703432 2.121253 17 C 3.950752 4.083150 3.681834 3.531512 2.546722 18 H 5.055565 5.114764 4.745236 4.465025 3.294132 19 H 3.609671 3.702474 3.160238 2.735249 3.295206 20 C 3.710190 4.106761 3.964644 4.567500 1.342261 21 H 4.190925 4.644489 4.569954 5.326058 2.138713 22 C 3.964782 4.567675 3.710120 4.106552 2.425698 23 H 4.570212 5.326342 4.190924 4.644288 3.393402 11 12 13 14 15 11 H 0.000000 12 C 3.919850 0.000000 13 H 5.021173 1.101428 0.000000 14 C 2.191840 2.546721 3.527824 0.000000 15 H 2.504692 3.293858 4.194454 1.125427 0.000000 16 H 2.508389 3.295478 4.198026 1.125766 1.801738 17 C 3.527825 1.482072 2.191840 1.521832 2.167485 18 H 4.194765 2.120237 2.504548 2.167477 2.254778 19 H 4.197719 2.121231 2.508534 2.168232 2.887006 20 C 2.133723 2.425699 3.438830 2.487312 3.207578 21 H 2.496537 3.393403 4.312583 3.495842 4.128990 22 C 3.438830 1.342261 2.133723 2.896717 3.681559 23 H 4.312583 2.138712 2.496536 3.996090 4.753978 16 17 18 19 20 16 H 0.000000 17 C 2.168223 0.000000 18 H 2.886705 1.125424 0.000000 19 H 2.256397 1.125769 1.801739 0.000000 20 C 3.210493 2.896719 3.681877 3.684250 0.000000 21 H 4.133384 3.996091 4.754358 4.758070 1.100789 22 C 3.684565 2.487312 3.207772 3.210300 1.448422 23 H 4.758445 3.495842 4.129159 4.133216 2.186041 21 22 23 21 H 0.000000 22 C 2.186041 0.000000 23 H 2.462707 1.100789 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): 1.1314081 0.6364807 0.5347207 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 445.1395763314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000337 0.000000 0.000162 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.916627105437E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.26D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.03D-09 Max=2.15D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000293674 0.000000001 -0.000114053 2 6 -0.000433510 -0.000003173 -0.000244916 3 6 -0.000433524 0.000003167 -0.000244893 4 8 -0.000439361 0.000002969 -0.000227425 5 8 -0.000439404 -0.000002966 -0.000227539 6 6 -0.000765620 -0.000002774 -0.000488424 7 1 -0.000084678 0.000002849 -0.000050505 8 6 -0.000765578 0.000002760 -0.000488414 9 1 -0.000084665 -0.000002848 -0.000050503 10 6 0.000576709 0.000006041 0.000334469 11 1 0.000048272 0.000000418 0.000027618 12 6 0.000577140 -0.000006044 0.000334761 13 1 0.000048362 -0.000000420 0.000027682 14 6 0.000343202 -0.000002653 0.000160580 15 1 0.000026304 0.000001075 -0.000006189 16 1 0.000012958 0.000000708 0.000024310 17 6 0.000342262 0.000002744 0.000159960 18 1 0.000026113 -0.000000994 -0.000006458 19 1 0.000012695 -0.000000828 0.000024387 20 6 0.000781187 -0.000003262 0.000479610 21 1 0.000081527 0.000001098 0.000047967 22 6 0.000781642 0.000003249 0.000479958 23 1 0.000081643 -0.000001116 0.000048019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781642 RMS 0.000285858 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 = 0.000000012 at pt 46 Maximum DWI gradient std dev = 0.003382454 at pt 95 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 11.90427 # 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 8 0 -2.185405 0.000027 0.239247 2 6 0 -1.668330 1.136399 -0.414528 3 6 0 -1.668412 -1.136378 -0.414535 4 8 0 -1.992050 -2.223159 0.027031 5 8 0 -1.991892 2.223200 0.027043 6 6 0 -0.802714 -0.674432 -1.545420 7 1 0 -0.289694 -1.380259 -2.199061 8 6 0 -0.802663 0.674396 -1.545415 9 1 0 -0.289588 1.380189 -2.199049 10 6 0 1.922370 -1.409221 0.660679 11 1 0 1.933463 -2.510561 0.653445 12 6 0 1.922628 1.409232 0.660294 13 1 0 1.933990 2.510567 0.652809 14 6 0 2.719360 -0.761125 -0.407629 15 1 0 3.780016 -1.127490 -0.321689 16 1 0 2.337137 -1.128699 -1.400655 17 6 0 2.719268 0.760699 -0.408010 18 1 0 3.779919 1.127223 -0.322719 19 1 0 2.336562 1.127741 -1.401051 20 6 0 1.234074 -0.724010 1.587155 21 1 0 0.653121 -1.230989 2.372755 22 6 0 1.234258 0.724400 1.586995 23 1 0 0.653519 1.231700 2.372547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409301 0.000000 3 C 1.409301 2.272777 0.000000 4 O 2.241646 3.403880 1.216887 0.000000 5 O 2.241646 1.216887 3.403880 4.446359 0.000000 6 C 2.356218 2.303761 1.497240 2.507125 3.504719 7 H 3.382936 3.379166 2.268232 2.926428 4.564859 8 C 2.356219 1.497241 2.303761 3.504719 2.507126 9 H 3.382937 2.268233 3.379166 4.564858 2.926430 10 C 4.363187 4.530936 3.758224 4.048047 5.377492 11 H 4.841455 5.235818 4.000308 3.985554 6.181365 12 C 4.363379 3.758279 4.531110 5.377731 4.048088 13 H 4.841825 4.000532 5.236099 6.181711 3.985814 14 C 5.005449 4.780425 4.403795 4.952156 5.593839 15 H 6.096901 5.900702 5.449227 5.885477 6.683088 16 H 4.941324 4.706047 4.125156 4.688069 5.658095 17 C 5.005336 4.403659 4.780239 5.593674 4.952091 18 H 6.096841 5.449030 5.900562 6.683039 5.885346 19 H 4.940699 4.124617 4.705239 5.657282 4.687750 20 C 3.746188 3.986453 3.549822 3.884496 4.639704 21 H 3.758256 4.331582 3.628698 3.672023 4.942659 22 C 3.746364 3.549768 3.986742 4.640114 3.884314 23 H 3.758654 3.628754 4.332088 4.943332 3.671874 6 7 8 9 10 6 C 0.000000 7 H 1.090242 0.000000 8 C 1.348829 2.216303 0.000000 9 H 2.216303 2.760448 1.090242 0.000000 10 C 3.582299 3.615547 4.078495 4.566357 0.000000 11 H 3.961444 3.789036 4.739760 5.311931 1.101419 12 C 4.078519 4.566349 3.582227 3.615327 2.818453 13 H 4.739829 5.311917 3.961437 3.788819 3.919813 14 C 3.702308 3.556256 3.969877 4.104654 1.482061 15 H 4.764891 4.488982 5.073978 5.135622 2.120205 16 H 3.175842 2.756986 3.623596 3.719091 2.121279 17 C 3.969592 4.104317 3.702045 3.555953 2.546703 18 H 5.073606 5.135160 4.764461 4.488373 3.294102 19 H 3.622668 3.718078 3.175075 2.756301 3.295219 20 C 3.736842 4.133759 3.989591 4.591791 1.342246 21 H 4.216788 4.670405 4.593676 5.348677 2.138683 22 C 3.989738 4.591975 3.736782 4.133558 2.425675 23 H 4.593954 5.348979 4.216809 4.670224 3.393366 11 12 13 14 15 11 H 0.000000 12 C 3.919814 0.000000 13 H 5.021128 1.101419 0.000000 14 C 2.191811 2.546703 3.527791 0.000000 15 H 2.504702 3.293803 4.194391 1.125434 0.000000 16 H 2.508351 3.295516 4.198035 1.125747 1.801685 17 C 3.527792 1.482061 2.191812 1.521824 2.167463 18 H 4.194731 2.120230 2.504546 2.167454 2.254713 19 H 4.197700 2.121255 2.508508 2.168234 2.886979 20 C 2.133711 2.425675 3.438804 2.487291 3.207539 21 H 2.496519 3.393367 4.312549 3.495805 4.128949 22 C 3.438804 1.342246 2.133711 2.896694 3.681502 23 H 4.312549 2.138682 2.496518 3.996051 4.753910 16 17 18 19 20 16 H 0.000000 17 C 2.168223 0.000000 18 H 2.886650 1.125431 0.000000 19 H 2.256440 1.125751 1.801687 0.000000 20 C 3.210535 2.896696 3.681849 3.684269 0.000000 21 H 4.133400 3.996053 4.754326 4.758067 1.100773 22 C 3.684613 2.487291 3.207751 3.210324 1.448410 23 H 4.758477 3.495805 4.129134 4.133217 2.186020 21 22 23 21 H 0.000000 22 C 2.186020 0.000000 23 H 2.462689 1.100773 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): 1.1293726 0.6316352 0.5317477 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 444.6187290622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000345 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.918402223978E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.34D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=2.17D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000285429 0.000000002 -0.000111858 2 6 -0.000411209 -0.000003073 -0.000229260 3 6 -0.000411239 0.000003066 -0.000229244 4 8 -0.000422173 0.000002723 -0.000216200 5 8 -0.000422189 -0.000002715 -0.000216303 6 6 -0.000717330 -0.000002634 -0.000450976 7 1 -0.000079139 0.000002724 -0.000046365 8 6 -0.000717278 0.000002614 -0.000450960 9 1 -0.000079125 -0.000002724 -0.000046363 10 6 0.000545128 0.000005906 0.000311921 11 1 0.000045488 0.000000403 0.000025648 12 6 0.000545585 -0.000005915 0.000312227 13 1 0.000045585 -0.000000405 0.000025717 14 6 0.000330055 -0.000002518 0.000152755 15 1 0.000025211 0.000001043 -0.000005176 16 1 0.000013278 0.000000636 0.000022910 17 6 0.000329000 0.000002626 0.000152058 18 1 0.000024994 -0.000000950 -0.000005478 19 1 0.000012986 -0.000000772 0.000022998 20 6 0.000736848 -0.000003277 0.000446333 21 1 0.000076738 0.000001057 0.000044423 22 6 0.000737350 0.000003260 0.000446712 23 1 0.000076865 -0.000001078 0.000044479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737350 RMS 0.000269263 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 = 0.000000012 at pt 43 Maximum DWI gradient std dev = 0.003438979 at pt 95 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 12.16309 # 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 8 0 -2.189252 0.000027 0.237926 2 6 0 -1.675453 1.136394 -0.418412 3 6 0 -1.675536 -1.136373 -0.418418 4 8 0 -1.997560 -2.223167 0.024264 5 8 0 -1.997402 2.223208 0.024274 6 6 0 -0.814922 -0.674425 -1.553183 7 1 0 -0.305113 -1.380284 -2.209294 8 6 0 -0.814871 0.674389 -1.553178 9 1 0 -0.305004 1.380213 -2.209282 10 6 0 1.931766 -1.409208 0.665987 11 1 0 1.942766 -2.510539 0.658646 12 6 0 1.932031 1.409219 0.665609 13 1 0 1.943314 2.510545 0.658026 14 6 0 2.725116 -0.761121 -0.405018 15 1 0 3.786077 -1.127441 -0.322622 16 1 0 2.339666 -1.128737 -1.396757 17 6 0 2.725004 0.760695 -0.405412 18 1 0 3.785952 1.127202 -0.323718 19 1 0 2.339018 1.127754 -1.397154 20 6 0 1.246676 -0.724004 1.594822 21 1 0 0.668379 -1.230981 2.382359 22 6 0 1.246869 0.724394 1.594669 23 1 0 0.668803 1.231691 2.382168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409290 0.000000 3 C 1.409290 2.272767 0.000000 4 O 2.241649 3.403875 1.216876 0.000000 5 O 2.241648 1.216876 3.403874 4.446375 0.000000 6 C 2.356214 2.303755 1.497246 2.507105 3.504698 7 H 3.382917 3.379165 2.268213 2.926365 4.564847 8 C 2.356214 1.497246 2.303755 3.504698 2.507105 9 H 3.382918 2.268214 3.379165 4.564846 2.926367 10 C 4.376296 4.546211 3.776638 4.063734 5.389304 11 H 4.853197 5.248969 4.017525 4.001398 6.191584 12 C 4.376496 3.776702 4.546394 5.389549 4.063784 13 H 4.853585 4.017771 5.249268 6.191944 4.001680 14 C 5.014353 4.792259 4.416642 4.962412 5.602918 15 H 6.106550 5.912904 5.462460 5.896728 6.692968 16 H 4.945442 4.712659 4.132681 4.693464 5.662598 17 C 5.014222 4.416485 4.792055 5.602738 4.962328 18 H 6.106475 5.462234 5.912748 6.692912 5.896568 19 H 4.944744 4.132069 4.711777 5.661715 4.693082 20 C 3.764438 4.006623 3.572465 3.903743 4.655827 21 H 3.778893 4.352279 3.653388 3.694899 4.959675 22 C 3.764623 3.572423 4.006922 4.656244 3.903573 23 H 3.779319 3.653473 4.352808 4.960368 3.694783 6 7 8 9 10 6 C 0.000000 7 H 1.090240 0.000000 8 C 1.348814 2.216308 0.000000 9 H 2.216308 2.760497 1.090240 0.000000 10 C 3.606788 3.643035 4.100010 4.588157 0.000000 11 H 3.983509 3.815169 4.758202 5.330612 1.101411 12 C 4.100045 4.588160 3.606725 3.642824 2.818427 13 H 4.758293 5.330619 3.983525 3.814976 3.919778 14 C 3.722589 3.580651 3.988792 4.125810 1.482051 15 H 4.784213 4.512349 5.092109 5.156041 2.120191 16 H 3.190970 2.778191 3.636871 3.734877 2.121311 17 C 3.988487 4.125456 3.722302 3.580321 2.546685 18 H 5.091708 5.155549 4.783741 4.511683 3.294070 19 H 3.635868 3.733799 3.190125 2.777434 3.295236 20 C 3.763321 4.160535 4.014397 4.615913 1.342231 21 H 4.242456 4.696090 4.617242 5.371125 2.138654 22 C 4.014555 4.616108 3.763271 4.160343 2.425652 23 H 4.617544 5.371448 4.242502 4.695932 3.393332 11 12 13 14 15 11 H 0.000000 12 C 3.919779 0.000000 13 H 5.021085 1.101410 0.000000 14 C 2.191783 2.546684 3.527758 0.000000 15 H 2.504724 3.293741 4.194329 1.125441 0.000000 16 H 2.508304 3.295564 4.198048 1.125726 1.801631 17 C 3.527760 1.482051 2.191784 1.521817 2.167439 18 H 4.194703 2.120218 2.504551 2.167429 2.254644 19 H 4.197679 2.121285 2.508477 2.168238 2.886954 20 C 2.133699 2.425652 3.438779 2.487272 3.207477 21 H 2.496501 3.393332 4.312517 3.495770 4.128884 22 C 3.438779 1.342231 2.133699 2.896673 3.681422 23 H 4.312517 2.138654 2.496500 3.996015 4.753819 16 17 18 19 20 16 H 0.000000 17 C 2.168226 0.000000 18 H 2.886592 1.125438 0.000000 19 H 2.256491 1.125731 1.801633 0.000000 20 C 3.210604 2.896674 3.681804 3.684310 0.000000 21 H 4.133446 3.996017 4.754276 4.758086 1.100758 22 C 3.684688 2.487272 3.207710 3.210372 1.448398 23 H 4.758538 3.495770 4.129087 4.133243 2.186000 21 22 23 21 H 0.000000 22 C 2.186000 0.000000 23 H 2.462673 1.100758 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): 1.1274142 0.6268117 0.5287556 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 444.1000980862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000354 0.000000 0.000167 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.920071680258E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.47D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.87D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=2.18D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000277340 0.000000004 -0.000109208 2 6 -0.000389872 -0.000003007 -0.000214238 3 6 -0.000389915 0.000003003 -0.000214225 4 8 -0.000405065 0.000002498 -0.000204736 5 8 -0.000405050 -0.000002488 -0.000204823 6 6 -0.000671740 -0.000002505 -0.000415893 7 1 -0.000073913 0.000002605 -0.000042509 8 6 -0.000671677 0.000002479 -0.000415872 9 1 -0.000073896 -0.000002605 -0.000042505 10 6 0.000515074 0.000005704 0.000290396 11 1 0.000042867 0.000000387 0.000023793 12 6 0.000515566 -0.000005715 0.000290721 13 1 0.000042973 -0.000000389 0.000023867 14 6 0.000318252 -0.000002369 0.000145627 15 1 0.000024270 0.000001004 -0.000004142 16 1 0.000013657 0.000000564 0.000021549 17 6 0.000317063 0.000002494 0.000144841 18 1 0.000024022 -0.000000898 -0.000004480 19 1 0.000013331 -0.000000719 0.000021649 20 6 0.000693367 -0.000003247 0.000413876 21 1 0.000071986 0.000001008 0.000040981 22 6 0.000693912 0.000003223 0.000414290 23 1 0.000072129 -0.000001032 0.000041041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693912 RMS 0.000253380 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 = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003483373 at pt 95 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 12.42190 # 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 8 0 -2.193228 0.000027 0.236555 2 6 0 -1.682640 1.136389 -0.422270 3 6 0 -1.682724 -1.136368 -0.422276 4 8 0 -2.003183 -2.223175 0.021479 5 8 0 -2.003024 2.223216 0.021489 6 6 0 -0.827086 -0.674419 -1.560804 7 1 0 -0.320427 -1.380309 -2.219313 8 6 0 -0.827033 0.674382 -1.560798 9 1 0 -0.320315 1.380237 -2.219300 10 6 0 1.941214 -1.409195 0.671239 11 1 0 1.952099 -2.510518 0.663775 12 6 0 1.941489 1.409206 0.670868 13 1 0 1.952671 2.510524 0.663174 14 6 0 2.731030 -0.761117 -0.402367 15 1 0 3.792277 -1.127388 -0.323390 16 1 0 2.342478 -1.128780 -1.392853 17 6 0 2.730895 0.760692 -0.402777 18 1 0 3.792119 1.127181 -0.324566 19 1 0 2.341743 1.127767 -1.393251 20 6 0 1.259280 -0.723999 1.602379 21 1 0 0.683578 -1.230975 2.391795 22 6 0 1.259484 0.724387 1.602234 23 1 0 0.684030 1.231684 2.391625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409279 0.000000 3 C 1.409279 2.272757 0.000000 4 O 2.241652 3.403870 1.216866 0.000000 5 O 2.241652 1.216865 3.403870 4.446392 0.000000 6 C 2.356209 2.303748 1.497250 2.507084 3.504678 7 H 3.382898 3.379165 2.268193 2.926301 4.564835 8 C 2.356209 1.497251 2.303748 3.504678 2.507085 9 H 3.382899 2.268195 3.379165 4.564835 2.926304 10 C 4.389586 4.561587 3.795146 4.079586 5.401259 11 H 4.865089 5.262200 4.034815 4.017383 6.201917 12 C 4.389794 3.795219 4.561779 5.401512 4.079644 13 H 4.865499 4.035086 5.262521 6.202295 4.017690 14 C 5.023532 4.804311 4.429722 4.972930 5.612234 15 H 6.116442 5.925300 5.475901 5.908218 6.703060 16 H 4.949930 4.719597 4.140571 4.699234 5.667419 17 C 5.023379 4.429539 4.804086 5.612036 4.972823 18 H 6.116348 5.475638 5.925125 6.702996 5.908023 19 H 4.949144 4.139872 4.718627 5.666450 4.698777 20 C 3.782790 4.026802 3.595088 3.923065 4.672036 21 H 3.799531 4.372912 3.677951 3.717733 4.976708 22 C 3.782987 3.595059 4.027113 4.672462 3.922908 23 H 3.799989 3.678072 4.373469 4.977425 3.717653 6 7 8 9 10 6 C 0.000000 7 H 1.090238 0.000000 8 C 1.348801 2.216314 0.000000 9 H 2.216314 2.760547 1.090238 0.000000 10 C 3.631170 3.670307 4.121465 4.609844 0.000000 11 H 4.005481 3.841087 4.776598 5.349203 1.101402 12 C 4.121512 4.609860 3.631118 3.670105 2.818401 13 H 4.776713 5.349233 4.005524 3.840921 3.919744 14 C 3.742951 3.605009 4.007797 4.146969 1.482041 15 H 4.803632 4.535728 5.110340 5.176493 2.120173 16 H 3.206367 2.799530 3.650397 3.750820 2.121349 17 C 4.007467 4.146596 3.742634 3.604646 2.546667 18 H 5.109902 5.175965 4.803110 4.534994 3.294037 19 H 3.649305 3.749664 3.205429 2.798688 3.295257 20 C 3.789605 4.187070 4.039042 4.639845 1.342218 21 H 4.267891 4.721509 4.640616 5.393369 2.138626 22 C 4.039213 4.640053 3.789568 4.186887 2.425630 23 H 4.640947 5.393718 4.267967 4.721378 3.393299 11 12 13 14 15 11 H 0.000000 12 C 3.919745 0.000000 13 H 5.021042 1.101402 0.000000 14 C 2.191757 2.546667 3.527727 0.000000 15 H 2.504755 3.293672 4.194266 1.125449 0.000000 16 H 2.508249 3.295620 4.198063 1.125705 1.801574 17 C 3.527729 1.482041 2.191757 1.521809 2.167414 18 H 4.194681 2.120203 2.504564 2.167402 2.254570 19 H 4.197654 2.121320 2.508442 2.168243 2.886932 20 C 2.133689 2.425631 3.438755 2.487254 3.207395 21 H 2.496483 3.393300 4.312487 3.495736 4.128797 22 C 3.438755 1.342218 2.133688 2.896653 3.681323 23 H 4.312487 2.138626 2.496482 3.995980 4.753707 16 17 18 19 20 16 H 0.000000 17 C 2.168230 0.000000 18 H 2.886531 1.125446 0.000000 19 H 2.256548 1.125709 1.801576 0.000000 20 C 3.210698 2.896655 3.681747 3.684367 0.000000 21 H 4.133516 3.995983 4.754214 4.758125 1.100743 22 C 3.684787 2.487255 3.207654 3.210441 1.448386 23 H 4.758625 3.495736 4.129023 4.133291 2.185982 21 22 23 21 H 0.000000 22 C 2.185982 0.000000 23 H 2.462659 1.100743 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): 1.1255346 0.6220093 0.5257439 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 443.5835681134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000364 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.921640261739E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.82D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=2.18D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000269342 0.000000006 -0.000106115 2 6 -0.000369515 -0.000002881 -0.000199856 3 6 -0.000369573 0.000002877 -0.000199850 4 8 -0.000388100 0.000002342 -0.000193177 5 8 -0.000388050 -0.000002327 -0.000193248 6 6 -0.000628805 -0.000002380 -0.000383121 7 1 -0.000069000 0.000002492 -0.000038924 8 6 -0.000628734 0.000002349 -0.000383097 9 1 -0.000068982 -0.000002493 -0.000038921 10 6 0.000486503 0.000005437 0.000269888 11 1 0.000040399 0.000000366 0.000022047 12 6 0.000487035 -0.000005452 0.000270234 13 1 0.000040515 -0.000000367 0.000022128 14 6 0.000307686 -0.000002198 0.000139146 15 1 0.000023476 0.000000957 -0.000003094 16 1 0.000014084 0.000000491 0.000020223 17 6 0.000306343 0.000002343 0.000138255 18 1 0.000023194 -0.000000836 -0.000003473 19 1 0.000013720 -0.000000668 0.000020336 20 6 0.000650894 -0.000003157 0.000382393 21 1 0.000067297 0.000000949 0.000037657 22 6 0.000651499 0.000003128 0.000382847 23 1 0.000067456 -0.000000977 0.000037722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651499 RMS 0.000238223 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 = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003510945 at pt 95 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 12.68072 # 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 8 0 -2.197336 0.000027 0.235138 2 6 0 -1.689894 1.136384 -0.426099 3 6 0 -1.689979 -1.136364 -0.426105 4 8 0 -2.008917 -2.223184 0.018686 5 8 0 -2.008758 2.223225 0.018694 6 6 0 -0.839212 -0.674413 -1.568281 7 1 0 -0.335645 -1.380335 -2.229122 8 6 0 -0.839157 0.674376 -1.568275 9 1 0 -0.335529 1.380263 -2.229106 10 6 0 1.950721 -1.409182 0.676431 11 1 0 1.961472 -2.510498 0.668833 12 6 0 1.951006 1.409193 0.676069 13 1 0 1.962071 2.510504 0.668255 14 6 0 2.737128 -0.761113 -0.399667 15 1 0 3.798641 -1.127330 -0.323966 16 1 0 2.345615 -1.128829 -1.388941 17 6 0 2.736964 0.760689 -0.400096 18 1 0 3.798444 1.127162 -0.325237 19 1 0 2.344776 1.127779 -1.389340 20 6 0 1.271867 -0.723994 1.609807 21 1 0 0.698681 -1.230970 2.401031 22 6 0 1.272084 0.724381 1.609671 23 1 0 0.699167 1.231677 2.400886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409269 0.000000 3 C 1.409269 2.272748 0.000000 4 O 2.241655 3.403866 1.216856 0.000000 5 O 2.241655 1.216855 3.403866 4.446408 0.000000 6 C 2.356204 2.303742 1.497255 2.507063 3.504659 7 H 3.382879 3.379165 2.268173 2.926238 4.564825 8 C 2.356204 1.497255 2.303742 3.504659 2.507064 9 H 3.382880 2.268175 3.379165 4.564824 2.926241 10 C 4.403066 4.577069 3.813753 4.095603 5.413360 11 H 4.877142 5.275519 4.052188 4.033513 6.212369 12 C 4.403284 3.813837 4.577272 5.413622 4.095670 13 H 4.877577 4.052489 5.275864 6.212768 4.033849 14 C 5.033016 4.816609 4.443061 4.983735 5.621808 15 H 6.126604 5.937917 5.489578 5.919970 6.713383 16 H 4.954832 4.726901 4.148871 4.705420 5.672589 17 C 5.032837 4.442848 4.816359 5.621589 4.983600 18 H 6.126487 5.489273 5.937720 6.713311 5.919733 19 H 4.953942 4.148068 4.725824 5.671519 4.704871 20 C 3.801223 4.046968 3.617668 3.942433 4.688308 21 H 3.820126 4.393441 3.702343 3.740473 4.993717 22 C 3.801435 3.617654 4.047293 4.688746 3.942291 23 H 3.820623 3.702504 4.394032 4.994463 3.740436 6 7 8 9 10 6 C 0.000000 7 H 1.090236 0.000000 8 C 1.348789 2.216321 0.000000 9 H 2.216321 2.760598 1.090236 0.000000 10 C 3.655454 3.697369 4.142866 4.631424 0.000000 11 H 4.027371 3.866802 4.794955 5.367707 1.101394 12 C 4.142926 4.631455 3.655413 3.697178 2.818375 13 H 4.795099 5.367767 4.027445 3.866667 3.919711 14 C 3.763427 3.629363 4.026921 4.168160 1.482031 15 H 4.823187 4.559162 5.128706 5.197013 2.120152 16 H 3.222077 2.821049 3.664216 3.766956 2.121391 17 C 4.026563 4.167763 3.763075 3.628962 2.546650 18 H 5.128224 5.196443 4.822604 4.558346 3.294004 19 H 3.663017 3.765704 3.221028 2.820105 3.295279 20 C 3.815673 4.213342 4.063504 4.663569 1.342206 21 H 4.293054 4.746625 4.663762 5.415376 2.138600 22 C 4.063690 4.663792 3.815650 4.213172 2.425609 23 H 4.664127 5.415757 4.293166 4.746526 3.393268 11 12 13 14 15 11 H 0.000000 12 C 3.919711 0.000000 13 H 5.021002 1.101394 0.000000 14 C 2.191730 2.546650 3.527697 0.000000 15 H 2.504794 3.293596 4.194201 1.125458 0.000000 16 H 2.508188 3.295685 4.198083 1.125682 1.801516 17 C 3.527699 1.482032 2.191731 1.521802 2.167388 18 H 4.194665 2.120185 2.504581 2.167375 2.254493 19 H 4.197626 2.121359 2.508403 2.168250 2.886913 20 C 2.133678 2.425610 3.438732 2.487238 3.207296 21 H 2.496465 3.393269 4.312459 3.495703 4.128693 22 C 3.438732 1.342206 2.133678 2.896634 3.681206 23 H 4.312458 2.138599 2.496465 3.995947 4.753575 16 17 18 19 20 16 H 0.000000 17 C 2.168236 0.000000 18 H 2.886464 1.125454 0.000000 19 H 2.256609 1.125687 1.801518 0.000000 20 C 3.210812 2.896636 3.681680 3.684438 0.000000 21 H 4.133607 3.995950 4.754141 4.758176 1.100729 22 C 3.684906 2.487239 3.207585 3.210525 1.448375 23 H 4.758736 3.495704 4.128945 4.133357 2.185964 21 22 23 21 H 0.000000 22 C 2.185965 0.000000 23 H 2.462648 1.100729 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): 1.1237359 0.6172270 0.5227121 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 443.0690365538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000374 0.000000 0.000172 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.923112824980E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.77D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=2.19D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000261384 0.000000010 -0.000102626 2 6 -0.000350111 -0.000002742 -0.000186129 3 6 -0.000350186 0.000002740 -0.000186131 4 8 -0.000371364 0.000002223 -0.000181630 5 8 -0.000371276 -0.000002207 -0.000181686 6 6 -0.000588494 -0.000002265 -0.000352593 7 1 -0.000064395 0.000002386 -0.000035603 8 6 -0.000588405 0.000002228 -0.000352559 9 1 -0.000064374 -0.000002387 -0.000035599 10 6 0.000459376 0.000005109 0.000250385 11 1 0.000038074 0.000000341 0.000020403 12 6 0.000459958 -0.000005129 0.000250757 13 1 0.000038203 -0.000000342 0.000020493 14 6 0.000298258 -0.000002008 0.000133261 15 1 0.000022819 0.000000903 -0.000002036 16 1 0.000014552 0.000000415 0.000018927 17 6 0.000296736 0.000002174 0.000132251 18 1 0.000022497 -0.000000766 -0.000002463 19 1 0.000014142 -0.000000618 0.000019057 20 6 0.000609575 -0.000003017 0.000352009 21 1 0.000062688 0.000000881 0.000034466 22 6 0.000610244 0.000002982 0.000352510 23 1 0.000062867 -0.000000913 0.000034537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610244 RMS 0.000223800 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 = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003519335 at pt 95 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 12.93953 # 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 8 0 -2.201583 0.000027 0.233680 2 6 0 -1.697220 1.136380 -0.429896 3 6 0 -1.697307 -1.136360 -0.429902 4 8 0 -2.014763 -2.223192 0.015892 5 8 0 -2.014601 2.223233 0.015899 6 6 0 -0.851306 -0.674408 -1.575619 7 1 0 -0.350775 -1.380362 -2.238723 8 6 0 -0.851250 0.674370 -1.575612 9 1 0 -0.350654 1.380288 -2.238706 10 6 0 1.960290 -1.409169 0.681559 11 1 0 1.970890 -2.510478 0.673818 12 6 0 1.960586 1.409181 0.681206 13 1 0 1.971522 2.510484 0.673265 14 6 0 2.743436 -0.761109 -0.396907 15 1 0 3.805196 -1.127266 -0.324318 16 1 0 2.349121 -1.128884 -1.385019 17 6 0 2.743237 0.760686 -0.397359 18 1 0 3.804952 1.127147 -0.325704 19 1 0 2.348155 1.127790 -1.385421 20 6 0 1.284417 -0.723989 1.617085 21 1 0 0.713650 -1.230966 2.410036 22 6 0 1.284649 0.724376 1.616961 23 1 0 0.714177 1.231671 2.409921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409260 0.000000 3 C 1.409259 2.272740 0.000000 4 O 2.241659 3.403863 1.216846 0.000000 5 O 2.241659 1.216846 3.403862 4.446425 0.000000 6 C 2.356199 2.303737 1.497258 2.507043 3.504641 7 H 3.382860 3.379166 2.268153 2.926176 4.564815 8 C 2.356199 1.497259 2.303737 3.504641 2.507044 9 H 3.382862 2.268155 3.379166 4.564815 2.926179 10 C 4.416743 4.592660 3.832464 4.111786 5.425607 11 H 4.889365 5.288931 4.069652 4.049793 6.222943 12 C 4.416972 3.832560 4.592877 5.425880 4.111865 13 H 4.889830 4.069987 5.289306 6.223367 4.050164 14 C 5.042835 4.829179 4.456691 4.994851 5.631663 15 H 6.137064 5.950783 5.503523 5.932008 6.723960 16 H 4.960194 4.734612 4.157629 4.712063 5.678145 17 C 5.042624 4.456440 4.828899 5.631417 4.994682 18 H 6.136918 5.503165 5.950560 6.723877 5.931719 19 H 4.959179 4.156700 4.733408 5.676954 4.711405 20 C 3.819713 4.067095 3.640176 3.961820 4.704619 21 H 3.840631 4.413823 3.726514 3.763067 5.010662 22 C 3.819942 3.640180 4.067437 4.705071 3.961695 23 H 3.841175 3.726724 4.414456 5.011444 3.763079 6 7 8 9 10 6 C 0.000000 7 H 1.090234 0.000000 8 C 1.348778 2.216329 0.000000 9 H 2.216329 2.760650 1.090234 0.000000 10 C 3.679646 3.724231 4.164218 4.652900 0.000000 11 H 4.049187 3.892324 4.813280 5.386132 1.101387 12 C 4.164294 4.652948 3.679619 3.724050 2.818350 13 H 4.813458 5.386225 4.049297 3.892226 3.919678 14 C 3.784052 3.653751 4.046197 4.189414 1.482022 15 H 4.842918 4.582696 5.147244 5.217643 2.120127 16 H 3.238149 2.842795 3.678372 3.783319 2.121436 17 C 4.045804 4.188987 3.783658 3.653303 2.546634 18 H 5.146710 5.217020 4.842261 4.581780 3.293972 19 H 3.677043 3.781953 3.236967 2.841728 3.295300 20 C 3.841501 4.239332 4.087761 4.687063 1.342194 21 H 4.317903 4.771402 4.686641 5.437112 2.138574 22 C 4.087966 4.687305 3.841495 4.239175 2.425589 23 H 4.687046 5.437530 4.318057 4.771339 3.393239 11 12 13 14 15 11 H 0.000000 12 C 3.919679 0.000000 13 H 5.020962 1.101386 0.000000 14 C 2.191705 2.546633 3.527668 0.000000 15 H 2.504842 3.293513 4.194134 1.125467 0.000000 16 H 2.508121 3.295757 4.198108 1.125659 1.801456 17 C 3.527670 1.482023 2.191706 1.521795 2.167361 18 H 4.194656 2.120164 2.504601 2.167347 2.254413 19 H 4.197593 2.121400 2.508363 2.168258 2.886898 20 C 2.133668 2.425590 3.438710 2.487223 3.207181 21 H 2.496448 3.393240 4.312432 3.495672 4.128572 22 C 3.438709 1.342194 2.133668 2.896617 3.681073 23 H 4.312431 2.138574 2.496447 3.995916 4.753425 16 17 18 19 20 16 H 0.000000 17 C 2.168242 0.000000 18 H 2.886393 1.125463 0.000000 19 H 2.256674 1.125664 1.801459 0.000000 20 C 3.210944 2.896619 3.681606 3.684517 0.000000 21 H 4.133718 3.995919 4.754063 4.758238 1.100714 22 C 3.685044 2.487224 3.207506 3.210620 1.448364 23 H 4.758868 3.495673 4.128856 4.133436 2.185948 21 22 23 21 H 0.000000 22 C 2.185948 0.000000 23 H 2.462638 1.100714 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): 1.1220198 0.6124641 0.5196600 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 442.5564186346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000385 0.000000 0.000174 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.924494266487E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.38D-07 Max=4.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.73D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000253432 0.000000012 -0.000098780 2 6 -0.000331641 -0.000002603 -0.000173057 3 6 -0.000331736 0.000002601 -0.000173070 4 8 -0.000354927 0.000002129 -0.000170203 5 8 -0.000354796 -0.000002109 -0.000170243 6 6 -0.000550740 -0.000002158 -0.000324225 7 1 -0.000060092 0.000002286 -0.000032534 8 6 -0.000550639 0.000002115 -0.000324185 9 1 -0.000060067 -0.000002286 -0.000032529 10 6 0.000433648 0.000004724 0.000231876 11 1 0.000035885 0.000000312 0.000018857 12 6 0.000434289 -0.000004747 0.000232279 13 1 0.000036027 -0.000000313 0.000018956 14 6 0.000289871 -0.000001798 0.000127928 15 1 0.000022290 0.000000845 -0.000000975 16 1 0.000015051 0.000000336 0.000017661 17 6 0.000288140 0.000001989 0.000126777 18 1 0.000021922 -0.000000688 -0.000001459 19 1 0.000014588 -0.000000567 0.000017809 20 6 0.000569522 -0.000002831 0.000322819 21 1 0.000058179 0.000000804 0.000031420 22 6 0.000570276 0.000002789 0.000323379 23 1 0.000058380 -0.000000841 0.000031499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570276 RMS 0.000210116 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 = 0.000000012 at pt 14 Maximum DWI gradient std dev = 0.003505593 at pt 71 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 13.19834 # 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 8 0 -2.205970 0.000027 0.232187 2 6 0 -1.704620 1.136377 -0.433656 3 6 0 -1.704709 -1.136356 -0.433663 4 8 0 -2.020718 -2.223200 0.013104 5 8 0 -2.020554 2.223241 0.013111 6 6 0 -0.863378 -0.674403 -1.582817 7 1 0 -0.365824 -1.380389 -2.248122 8 6 0 -0.863319 0.674364 -1.582809 9 1 0 -0.365697 1.380313 -2.248102 10 6 0 1.969923 -1.409157 0.686617 11 1 0 1.980360 -2.510459 0.678727 12 6 0 1.970234 1.409168 0.686277 13 1 0 1.981031 2.510465 0.678205 14 6 0 2.749980 -0.761105 -0.394078 15 1 0 3.811970 -1.127195 -0.324415 16 1 0 2.353041 -1.128945 -1.381086 17 6 0 2.749739 0.760683 -0.394558 18 1 0 3.811667 1.127135 -0.325940 19 1 0 2.351923 1.127796 -1.381491 20 6 0 1.296909 -0.723984 1.624192 21 1 0 0.728445 -1.230963 2.418776 22 6 0 1.297159 0.724370 1.624081 23 1 0 0.729021 1.231666 2.418696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409251 0.000000 3 C 1.409250 2.272733 0.000000 4 O 2.241663 3.403860 1.216837 0.000000 5 O 2.241663 1.216836 3.403860 4.446441 0.000000 6 C 2.356194 2.303732 1.497262 2.507024 3.504624 7 H 3.382842 3.379167 2.268133 2.926115 4.564807 8 C 2.356195 1.497262 2.303732 3.504624 2.507025 9 H 3.382844 2.268135 3.379167 4.564806 2.926118 10 C 4.430620 4.608364 3.851282 4.128136 5.438000 11 H 4.901765 5.302441 4.087212 4.066226 6.233641 12 C 4.430864 3.851391 4.608597 5.438286 4.128227 13 H 4.902265 4.087588 5.302852 6.234095 4.066637 14 C 5.053016 4.842052 4.470642 5.006304 5.641819 15 H 6.147848 5.963929 5.517768 5.944358 6.734811 16 H 4.966066 4.742776 4.166894 4.719209 5.684125 17 C 5.052767 4.470345 4.841735 5.641543 5.006093 18 H 6.147668 5.517346 5.963673 6.734716 5.944006 19 H 4.964898 4.165814 4.741417 5.682786 4.718419 20 C 3.838233 4.087157 3.662585 3.981193 4.720941 21 H 3.860997 4.434013 3.750413 3.785457 5.027499 22 C 3.838483 3.662610 4.087521 4.721411 3.981088 23 H 3.861597 3.750681 4.434696 5.028324 3.785529 6 7 8 9 10 6 C 0.000000 7 H 1.090233 0.000000 8 C 1.348767 2.216338 0.000000 9 H 2.216337 2.760702 1.090233 0.000000 10 C 3.703753 3.750899 4.185525 4.674275 0.000000 11 H 4.070936 3.917663 4.831578 5.404482 1.101379 12 C 4.185620 4.674345 3.703742 3.750732 2.818326 13 H 4.831797 5.404615 4.071090 3.917608 3.919647 14 C 3.804862 3.678211 4.065659 4.210763 1.482013 15 H 4.862866 4.606378 5.165994 5.238423 2.120100 16 H 3.254636 2.864822 3.692910 3.799952 2.121484 17 C 4.065224 4.210300 3.804416 3.677705 2.546618 18 H 5.165396 5.237738 4.862120 4.605342 3.293944 19 H 3.691425 3.798447 3.253292 2.863606 3.295320 20 C 3.867066 4.265017 4.111790 4.710307 1.342184 21 H 4.342396 4.795799 4.709210 5.458540 2.138550 22 C 4.112017 4.710572 3.867080 4.264875 2.425570 23 H 4.709665 5.459003 4.342600 4.795781 3.393211 11 12 13 14 15 11 H 0.000000 12 C 3.919648 0.000000 13 H 5.020924 1.101379 0.000000 14 C 2.191681 2.546617 3.527639 0.000000 15 H 2.504896 3.293422 4.194062 1.125476 0.000000 16 H 2.508048 3.295839 4.198140 1.125634 1.801396 17 C 3.527642 1.482014 2.191681 1.521788 2.167335 18 H 4.194655 2.120142 2.504623 2.167319 2.254331 19 H 4.197554 2.121443 2.508322 2.168267 2.886890 20 C 2.133659 2.425571 3.438688 2.487209 3.207051 21 H 2.496431 3.393212 4.312406 3.495643 4.128437 22 C 3.438688 1.342184 2.133659 2.896600 3.680924 23 H 4.312405 2.138549 2.496431 3.995886 4.753257 16 17 18 19 20 16 H 0.000000 17 C 2.168249 0.000000 18 H 2.886316 1.125471 0.000000 19 H 2.256742 1.125641 1.801400 0.000000 20 C 3.211091 2.896602 3.681530 3.684600 0.000000 21 H 4.133845 3.995889 4.753982 4.758304 1.100701 22 C 3.685200 2.487210 3.207421 3.210724 1.448354 23 H 4.759020 3.495643 4.128760 4.133524 2.185933 21 22 23 21 H 0.000000 22 C 2.185933 0.000000 23 H 2.462629 1.100701 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): 1.1203880 0.6077203 0.5165876 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 442.0456524259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000397 0.000000 0.000176 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.925789493239E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.37D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.69D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000245453 0.000000014 -0.000094622 2 6 -0.000314085 -0.000002459 -0.000160653 3 6 -0.000314202 0.000002457 -0.000160672 4 8 -0.000338857 0.000002061 -0.000158980 5 8 -0.000338678 -0.000002037 -0.000158997 6 6 -0.000515476 -0.000002061 -0.000297932 7 1 -0.000056081 0.000002192 -0.000029703 8 6 -0.000515363 0.000002011 -0.000297887 9 1 -0.000056053 -0.000002193 -0.000029698 10 6 0.000409282 0.000004286 0.000214343 11 1 0.000033823 0.000000280 0.000017404 12 6 0.000410001 -0.000004314 0.000214790 13 1 0.000033981 -0.000000281 0.000017514 14 6 0.000282432 -0.000001572 0.000123102 15 1 0.000021878 0.000000783 0.000000083 16 1 0.000015572 0.000000253 0.000016427 17 6 0.000280455 0.000001791 0.000121786 18 1 0.000021457 -0.000000603 -0.000000469 19 1 0.000015045 -0.000000519 0.000016594 20 6 0.000530842 -0.000002596 0.000294902 21 1 0.000053783 0.000000718 0.000028525 22 6 0.000531685 0.000002549 0.000295528 23 1 0.000054012 -0.000000760 0.000028613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531685 RMS 0.000197170 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 = 0.000000011 at pt 19 Maximum DWI gradient std dev = 0.003468803 at pt 95 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 13.45716 # 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 8 0 -2.210499 0.000028 0.230666 2 6 0 -1.712097 1.136373 -0.437376 3 6 0 -1.712190 -1.136353 -0.437384 4 8 0 -2.026782 -2.223207 0.010331 5 8 0 -2.026614 2.223249 0.010338 6 6 0 -0.875433 -0.674399 -1.589877 7 1 0 -0.380804 -1.380416 -2.257324 8 6 0 -0.875371 0.674359 -1.589868 9 1 0 -0.380669 1.380338 -2.257301 10 6 0 1.979624 -1.409146 0.691601 11 1 0 1.989886 -2.510440 0.683556 12 6 0 1.979951 1.409157 0.691275 13 1 0 1.990604 2.510446 0.683070 14 6 0 2.756790 -0.761100 -0.391168 15 1 0 3.818989 -1.127117 -0.324221 16 1 0 2.357427 -1.129013 -1.377143 17 6 0 2.756497 0.760681 -0.391682 18 1 0 3.818615 1.127130 -0.325915 19 1 0 2.356122 1.127798 -1.377552 20 6 0 1.309318 -0.723980 1.631106 21 1 0 0.743022 -1.230961 2.427217 22 6 0 1.309590 0.724364 1.631011 23 1 0 0.743659 1.231661 2.427180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409243 0.000000 3 C 1.409242 2.272726 0.000000 4 O 2.241668 3.403858 1.216828 0.000000 5 O 2.241667 1.216827 3.403857 4.446457 0.000000 6 C 2.356189 2.303728 1.497265 2.507006 3.504607 7 H 3.382825 3.379169 2.268113 2.926055 4.564799 8 C 2.356190 1.497266 2.303728 3.504607 2.507007 9 H 3.382826 2.268115 3.379168 4.564798 2.926059 10 C 4.444701 4.624182 3.870208 4.144649 5.450538 11 H 4.914346 5.316053 4.104873 4.082812 6.244463 12 C 4.444961 3.870334 4.624434 5.450841 4.144755 13 H 4.914889 4.105298 5.316507 6.244954 4.083270 14 C 5.063590 4.855254 4.484944 5.018119 5.652301 15 H 6.158983 5.977383 5.532344 5.957044 6.745959 16 H 4.972497 4.751438 4.176719 4.726905 5.690570 17 C 5.063295 4.484592 4.854893 5.651987 5.017856 18 H 6.158762 5.531843 5.977088 6.745849 5.956614 19 H 4.971143 4.175454 4.749890 5.689051 4.725953 20 C 3.856752 4.107126 3.684862 4.000520 4.737246 21 H 3.881167 4.453962 3.773983 3.807585 5.044181 22 C 3.857027 3.684912 4.107515 4.737738 4.000438 23 H 3.881835 3.774321 4.454706 5.045058 3.807727 6 7 8 9 10 6 C 0.000000 7 H 1.090231 0.000000 8 C 1.348758 2.216347 0.000000 9 H 2.216347 2.760755 1.090231 0.000000 10 C 3.727780 3.777381 4.206791 4.695554 0.000000 11 H 4.092627 3.942829 4.849855 5.422760 1.101372 12 C 4.206908 4.695649 3.727788 3.777229 2.818302 13 H 4.850123 5.422943 4.092833 3.942825 3.919617 14 C 3.825893 3.702781 4.085341 4.232241 1.482005 15 H 4.883076 4.630260 5.184997 5.259397 2.120070 16 H 3.271591 2.887184 3.707881 3.816896 2.121535 17 C 4.084855 4.231734 3.825384 3.702205 2.546602 18 H 5.184321 5.258636 4.882221 4.629077 3.293921 19 H 3.706203 3.815220 3.270051 2.885786 3.295334 20 C 3.892342 4.290374 4.135564 4.733278 1.342174 21 H 4.366486 4.819776 4.731427 5.479623 2.138526 22 C 4.135818 4.733570 3.892380 4.290251 2.425552 23 H 4.731941 5.480141 4.366751 4.819811 3.393185 11 12 13 14 15 11 H 0.000000 12 C 3.919617 0.000000 13 H 5.020887 1.101372 0.000000 14 C 2.191658 2.546601 3.527612 0.000000 15 H 2.504958 3.293323 4.193983 1.125485 0.000000 16 H 2.507969 3.295929 4.198179 1.125609 1.801336 17 C 3.527615 1.482005 2.191658 1.521781 2.167308 18 H 4.194663 2.120118 2.504644 2.167289 2.254248 19 H 4.197508 2.121488 2.508283 2.168277 2.886889 20 C 2.133650 2.425552 3.438668 2.487196 3.206909 21 H 2.496415 3.393186 4.312382 3.495614 4.128288 22 C 3.438668 1.342174 2.133650 2.896584 3.680761 23 H 4.312381 2.138526 2.496414 3.995858 4.753072 16 17 18 19 20 16 H 0.000000 17 C 2.168256 0.000000 18 H 2.886231 1.125480 0.000000 19 H 2.256812 1.125617 1.801340 0.000000 20 C 3.211252 2.896587 3.681455 3.684685 0.000000 21 H 4.133987 3.995861 4.753903 4.758371 1.100688 22 C 3.685371 2.487197 3.207333 3.210832 1.448345 23 H 4.759191 3.495615 4.128658 4.133620 2.185918 21 22 23 21 H 0.000000 22 C 2.185918 0.000000 23 H 2.462622 1.100688 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): 1.1188421 0.6029954 0.5134949 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 441.5367057189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000409 0.000000 0.000177 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.927003394335E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.64D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=2.19D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000237438 0.000000015 -0.000090203 2 6 -0.000297423 -0.000002313 -0.000148905 3 6 -0.000297562 0.000002313 -0.000148933 4 8 -0.000323207 0.000002012 -0.000148032 5 8 -0.000322974 -0.000001986 -0.000148028 6 6 -0.000482617 -0.000001974 -0.000273623 7 1 -0.000052355 0.000002105 -0.000027099 8 6 -0.000482486 0.000001916 -0.000273569 9 1 -0.000052323 -0.000002106 -0.000027094 10 6 0.000386240 0.000003808 0.000197777 11 1 0.000031881 0.000000246 0.000016039 12 6 0.000387042 -0.000003840 0.000198272 13 1 0.000032062 -0.000000246 0.000016162 14 6 0.000275848 -0.000001332 0.000118745 15 1 0.000021570 0.000000719 0.000001133 16 1 0.000016110 0.000000166 0.000015224 17 6 0.000273576 0.000001580 0.000117231 18 1 0.000021090 -0.000000511 0.000000501 19 1 0.000015505 -0.000000471 0.000015414 20 6 0.000493601 -0.000002330 0.000268304 21 1 0.000049517 0.000000627 0.000025787 22 6 0.000494566 0.000002277 0.000269014 23 1 0.000049777 -0.000000674 0.000025886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494566 RMS 0.000184956 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 = 0.000000011 at pt 12 Maximum DWI gradient std dev = 0.003410709 at pt 95 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 13.71597 # 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 8 0 -2.215170 0.000028 0.229123 2 6 0 -1.719654 1.136370 -0.441052 3 6 0 -1.719750 -1.136350 -0.441060 4 8 0 -2.032952 -2.223214 0.007581 5 8 0 -2.032780 2.223257 0.007588 6 6 0 -0.887479 -0.674396 -1.596801 7 1 0 -0.395724 -1.380444 -2.266333 8 6 0 -0.887413 0.674353 -1.596790 9 1 0 -0.395580 1.380363 -2.266306 10 6 0 1.989393 -1.409134 0.696504 11 1 0 1.999471 -2.510423 0.688300 12 6 0 1.989741 1.409145 0.696195 13 1 0 2.000246 2.510428 0.687859 14 6 0 2.763892 -0.761096 -0.388167 15 1 0 3.826283 -1.127031 -0.323699 16 1 0 2.362328 -1.129090 -1.373188 17 6 0 2.763536 0.760679 -0.388724 18 1 0 3.825822 1.127132 -0.325602 19 1 0 2.360795 1.127792 -1.373603 20 6 0 1.321621 -0.723977 1.637804 21 1 0 0.757336 -1.230959 2.435323 22 6 0 1.321920 0.724359 1.637729 23 1 0 0.758046 1.231655 2.435339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409235 0.000000 3 C 1.409234 2.272720 0.000000 4 O 2.241672 3.403856 1.216819 0.000000 5 O 2.241671 1.216819 3.403855 4.446471 0.000000 6 C 2.356185 2.303724 1.497269 2.506988 3.504592 7 H 3.382807 3.379170 2.268093 2.925998 4.564792 8 C 2.356186 1.497269 2.303723 3.504592 2.506989 9 H 3.382809 2.268095 3.379170 4.564791 2.926002 10 C 4.458984 4.640114 3.889243 4.161323 5.463218 11 H 4.927109 5.329767 4.122637 4.099550 6.255409 12 C 4.459264 3.889388 4.640389 5.463541 4.161445 13 H 4.927705 4.123121 5.330274 6.255945 4.100065 14 C 5.074585 4.868815 4.499629 5.030320 5.663130 15 H 6.170496 5.991174 5.547282 5.970092 6.757425 16 H 4.979538 4.760647 4.187156 4.735200 5.697521 17 C 5.074232 4.499208 4.868399 5.662771 5.029994 18 H 6.170224 5.546685 5.990830 6.757298 5.969566 19 H 4.977955 4.185664 4.758868 5.695782 4.734050 20 C 3.875236 4.126970 3.706975 4.019764 4.753503 21 H 3.901082 4.473618 3.797168 3.829388 5.060658 22 C 3.875543 3.707054 4.127391 4.754023 4.019710 23 H 3.901834 3.797591 4.474438 5.061601 3.829616 6 7 8 9 10 6 C 0.000000 7 H 1.090230 0.000000 8 C 1.348749 2.216357 0.000000 9 H 2.216356 2.760807 1.090230 0.000000 10 C 3.751731 3.803684 4.228018 4.716740 0.000000 11 H 4.114263 3.967829 4.868114 5.440972 1.101365 12 C 4.228163 4.716865 3.751761 3.803550 2.818279 13 H 4.868442 5.441214 4.114532 3.967886 3.919587 14 C 3.847184 3.727502 4.105279 4.253882 1.481996 15 H 4.903592 4.654394 5.204294 5.280613 2.120038 16 H 3.289072 2.909937 3.723335 3.834197 2.121587 17 C 4.104728 4.253321 3.846596 3.726840 2.546587 18 H 5.203523 5.279756 4.902603 4.653030 3.293906 19 H 3.721422 3.832312 3.287290 2.908318 3.295342 20 C 3.917301 4.315380 4.159057 4.755953 1.342165 21 H 4.390125 4.843290 4.753246 5.500321 2.138504 22 C 4.159344 4.756279 3.917367 4.315279 2.425534 23 H 4.753833 5.500905 4.390465 4.843390 3.393160 11 12 13 14 15 11 H 0.000000 12 C 3.919588 0.000000 13 H 5.020851 1.101365 0.000000 14 C 2.191635 2.546586 3.527586 0.000000 15 H 2.505026 3.293214 4.193897 1.125495 0.000000 16 H 2.507883 3.296029 4.198228 1.125584 1.801276 17 C 3.527588 1.481997 2.191635 1.521775 2.167281 18 H 4.194682 2.120093 2.504663 2.167260 2.254164 19 H 4.197452 2.121533 2.508247 2.168287 2.886898 20 C 2.133642 2.425535 3.438648 2.487183 3.206755 21 H 2.496400 3.393161 4.312358 3.495587 4.128127 22 C 3.438648 1.342164 2.133641 2.896570 3.680581 23 H 4.312358 2.138503 2.496399 3.995831 4.752870 16 17 18 19 20 16 H 0.000000 17 C 2.168263 0.000000 18 H 2.886138 1.125489 0.000000 19 H 2.256883 1.125593 1.801280 0.000000 20 C 3.211426 2.896573 3.681384 3.684766 0.000000 21 H 4.134142 3.995835 4.753830 4.758435 1.100675 22 C 3.685559 2.487185 3.207245 3.210941 1.448335 23 H 4.759382 3.495588 4.128555 4.133718 2.185904 21 22 23 21 H 0.000000 22 C 2.185904 0.000000 23 H 2.462615 1.100675 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): 1.1173839 0.5982898 0.5103826 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 441.0295819040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000421 0.000000 0.000178 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.928140813321E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.60D-08 Max=6.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000229386 0.000000031 -0.000085579 2 6 -0.000281627 -0.000002174 -0.000137799 3 6 -0.000281784 0.000002158 -0.000137847 4 8 -0.000308023 0.000001984 -0.000137427 5 8 -0.000307729 -0.000001951 -0.000137397 6 6 -0.000452069 -0.000001897 -0.000251197 7 1 -0.000048901 0.000002025 -0.000024709 8 6 -0.000451917 0.000001828 -0.000251134 9 1 -0.000048864 -0.000002025 -0.000024705 10 6 0.000364469 0.000003296 0.000182153 11 1 0.000030056 0.000000209 0.000014759 12 6 0.000365379 -0.000003332 0.000182712 13 1 0.000030261 -0.000000208 0.000014900 14 6 0.000270027 -0.000001083 0.000114815 15 1 0.000021353 0.000000656 0.000002168 16 1 0.000016656 0.000000075 0.000014060 17 6 0.000267401 0.000001362 0.000113065 18 1 0.000020804 -0.000000412 0.000001441 19 1 0.000015960 -0.000000428 0.000014271 20 6 0.000457872 -0.000002029 0.000243058 21 1 0.000045391 0.000000529 0.000023204 22 6 0.000458979 0.000001968 0.000243869 23 1 0.000045693 -0.000000582 0.000023319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458979 RMS 0.000173468 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.003334674 at pt 95 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 13.97478 # 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 8 0 -2.219981 0.000029 0.227567 2 6 0 -1.727290 1.136367 -0.444678 3 6 0 -1.727391 -1.136347 -0.444687 4 8 0 -2.039227 -2.223221 0.004861 5 8 0 -2.039047 2.223264 0.004869 6 6 0 -0.899523 -0.674392 -1.603589 7 1 0 -0.410593 -1.380471 -2.275153 8 6 0 -0.899453 0.674348 -1.603577 9 1 0 -0.410438 1.380387 -2.275121 10 6 0 1.999231 -1.409123 0.701320 11 1 0 2.009117 -2.510405 0.692955 12 6 0 1.999603 1.409134 0.701031 13 1 0 2.009962 2.510411 0.692568 14 6 0 2.771316 -0.761092 -0.385064 15 1 0 3.833881 -1.126934 -0.322811 16 1 0 2.367799 -1.129177 -1.369223 17 6 0 2.770881 0.760677 -0.385673 18 1 0 3.833312 1.127146 -0.324970 19 1 0 2.365984 1.127777 -1.369644 20 6 0 1.333790 -0.723973 1.644262 21 1 0 0.771339 -1.230959 2.443057 22 6 0 1.334121 0.724353 1.644212 23 1 0 0.772138 1.231650 2.443138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409228 0.000000 3 C 1.409227 2.272714 0.000000 4 O 2.241676 3.403854 1.216811 0.000000 5 O 2.241675 1.216811 3.403853 4.446485 0.000000 6 C 2.356181 2.303720 1.497271 2.506971 3.504578 7 H 3.382791 3.379173 2.268074 2.925942 4.564786 8 C 2.356181 1.497272 2.303720 3.504577 2.506973 9 H 3.382793 2.268076 3.379172 4.564785 2.925947 10 C 4.473467 4.656156 3.908383 4.178152 5.476036 11 H 4.940054 5.343585 4.140502 4.116435 6.266476 12 C 4.473772 3.908552 4.656461 5.476386 4.178294 13 H 4.940715 4.141059 5.344156 6.267068 4.117020 14 C 5.086027 4.882761 4.514725 5.042934 5.674330 15 H 6.182412 6.005332 5.562616 5.983528 6.769231 16 H 4.987241 4.770453 4.198261 4.744145 5.705022 17 C 5.085603 4.514219 4.882278 5.673914 5.042529 18 H 6.182075 5.561899 6.004928 6.769081 5.982882 19 H 4.985377 4.196490 4.768388 5.703011 4.742750 20 C 3.893648 4.146655 3.728886 4.038888 4.769680 21 H 3.920679 4.492927 3.819905 3.850801 5.076878 22 C 3.893992 3.729002 4.147115 4.770235 4.038867 23 H 3.921534 3.820432 4.493839 5.077903 3.851132 6 7 8 9 10 6 C 0.000000 7 H 1.090228 0.000000 8 C 1.348741 2.216367 0.000000 9 H 2.216366 2.760858 1.090228 0.000000 10 C 3.775608 3.829812 4.249208 4.737834 0.000000 11 H 4.135849 3.992669 4.886358 5.459119 1.101358 12 C 4.249387 4.737996 3.775665 3.829700 2.818257 13 H 4.886759 5.459433 4.136194 3.992801 3.919559 14 C 3.868770 3.752414 4.125507 4.275723 1.481988 15 H 4.924460 4.678833 5.223929 5.302114 2.120003 16 H 3.307136 2.933141 3.739326 3.851903 2.121641 17 C 4.124877 4.275094 3.868087 3.751646 2.546572 18 H 5.223039 5.301140 4.923305 4.677247 3.293901 19 H 3.737122 3.849757 3.305057 2.931249 3.295339 20 C 3.941914 4.340008 4.182240 4.778308 1.342156 21 H 4.413263 4.866294 4.774619 5.520591 2.138483 22 C 4.182567 4.778675 3.942016 4.339935 2.425518 23 H 4.775296 5.521258 4.413695 4.866474 3.393136 11 12 13 14 15 11 H 0.000000 12 C 3.919559 0.000000 13 H 5.020817 1.101358 0.000000 14 C 2.191613 2.546571 3.527560 0.000000 15 H 2.505102 3.293094 4.193800 1.125505 0.000000 16 H 2.507792 3.296140 4.198289 1.125559 1.801217 17 C 3.527563 1.481989 2.191614 1.521769 2.167255 18 H 4.194715 2.120068 2.504679 2.167230 2.254081 19 H 4.197385 2.121578 2.508216 2.168298 2.886919 20 C 2.133634 2.425519 3.438630 2.487172 3.206589 21 H 2.496385 3.393137 4.312336 3.495561 4.127955 22 C 3.438629 1.342156 2.133633 2.896555 3.680386 23 H 4.312335 2.138482 2.496384 3.995804 4.752648 16 17 18 19 20 16 H 0.000000 17 C 2.168270 0.000000 18 H 2.886033 1.125497 0.000000 19 H 2.256954 1.125568 1.801221 0.000000 20 C 3.211613 2.896559 3.681322 3.684839 0.000000 21 H 4.134310 3.995809 4.753768 4.758489 1.100662 22 C 3.685763 2.487173 3.207160 3.211047 1.448326 23 H 4.759593 3.495562 4.128453 4.133816 2.185891 21 22 23 21 H 0.000000 22 C 2.185891 0.000000 23 H 2.462609 1.100662 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): 1.1160149 0.5936041 0.5072515 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 440.5243268675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000434 0.000000 0.000179 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.929206521363E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=6.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000221303 0.000000020 -0.000080799 2 6 -0.000266660 -0.000002023 -0.000127344 3 6 -0.000266858 0.000002022 -0.000127395 4 8 -0.000293341 0.000001965 -0.000127206 5 8 -0.000292979 -0.000001933 -0.000127152 6 6 -0.000423722 -0.000001827 -0.000230554 7 1 -0.000045706 0.000001951 -0.000022520 8 6 -0.000423547 0.000001750 -0.000230476 9 1 -0.000045665 -0.000001951 -0.000022514 10 6 0.000343923 0.000002762 0.000167449 11 1 0.000028335 0.000000170 0.000013556 12 6 0.000344972 -0.000002806 0.000168093 13 1 0.000028572 -0.000000169 0.000013719 14 6 0.000264877 -0.000000827 0.000111282 15 1 0.000021208 0.000000596 0.000003185 16 1 0.000017208 -0.000000018 0.000012939 17 6 0.000261828 0.000001143 0.000109247 18 1 0.000020581 -0.000000310 0.000002340 19 1 0.000016396 -0.000000390 0.000013173 20 6 0.000423707 -0.000001707 0.000219180 21 1 0.000041420 0.000000428 0.000020774 22 6 0.000424986 0.000001642 0.000220113 23 1 0.000041767 -0.000000488 0.000020908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424986 RMS 0.000162691 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 = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.003249394 at pt 95 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 14.23359 # 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 8 0 -2.224930 0.000029 0.226007 2 6 0 -1.735006 1.136365 -0.448248 3 6 0 -1.735114 -1.136345 -0.448260 4 8 0 -2.045601 -2.223227 0.002180 5 8 0 -2.045413 2.223271 0.002189 6 6 0 -0.911572 -0.674390 -1.610243 7 1 0 -0.425421 -1.380498 -2.283789 8 6 0 -0.911496 0.674343 -1.610229 9 1 0 -0.425252 1.380410 -2.283751 10 6 0 2.009136 -1.409112 0.706041 11 1 0 2.018823 -2.510389 0.697512 12 6 0 2.009538 1.409123 0.705777 13 1 0 2.019755 2.510394 0.697193 14 6 0 2.779090 -0.761087 -0.381846 15 1 0 3.841813 -1.126824 -0.321514 16 1 0 2.373893 -1.129276 -1.365247 17 6 0 2.778558 0.760676 -0.382521 18 1 0 3.841110 1.127173 -0.323993 19 1 0 2.371729 1.127748 -1.365677 20 6 0 1.345796 -0.723971 1.650458 21 1 0 0.784979 -1.230958 2.450382 22 6 0 1.346169 0.724347 1.650438 23 1 0 0.785890 1.231645 2.450543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409221 0.000000 3 C 1.409220 2.272710 0.000000 4 O 2.241679 3.403852 1.216804 0.000000 5 O 2.241679 1.216803 3.403851 4.446497 0.000000 6 C 2.356177 2.303717 1.497274 2.506956 3.504564 7 H 3.382775 3.379175 2.268055 2.925889 4.564780 8 C 2.356177 1.497275 2.303716 3.504564 2.506957 9 H 3.382777 2.268057 3.379175 4.564779 2.925894 10 C 4.488143 4.672306 3.927623 4.195128 5.488987 11 H 4.953177 5.357501 4.158466 4.133461 6.277661 12 C 4.488479 3.927821 4.672646 5.489369 4.195295 13 H 4.953917 4.159113 5.358153 6.278322 4.134133 14 C 5.097941 4.897121 4.530261 5.055984 5.685921 15 H 6.194752 6.019883 5.578375 5.997376 6.781397 16 H 4.995658 4.780907 4.210090 4.753790 5.713118 17 C 5.097429 4.529649 4.896554 5.685436 5.055480 18 H 6.194336 5.577508 6.019404 6.781220 5.996581 19 H 4.993444 4.207971 4.778486 5.710768 4.752091 20 C 3.911946 4.166144 3.750557 4.057853 4.785741 21 H 3.939889 4.511829 3.842128 3.871754 5.092786 22 C 3.912338 3.750717 4.166654 4.786340 4.057872 23 H 3.940872 3.842784 4.512858 5.093914 3.872213 6 7 8 9 10 6 C 0.000000 7 H 1.090227 0.000000 8 C 1.348733 2.216377 0.000000 9 H 2.216376 2.760909 1.090227 0.000000 10 C 3.799411 3.855771 4.270361 4.758838 0.000000 11 H 4.157384 4.017354 4.904585 5.477203 1.101352 12 C 4.270581 4.759045 3.799503 3.855684 2.818236 13 H 4.905077 5.477607 4.157824 4.017579 3.919531 14 C 3.890689 3.777558 4.146059 4.297797 1.481980 15 H 4.945724 4.703632 5.243942 5.323949 2.119967 16 H 3.325842 2.956855 3.755908 3.870063 2.121695 17 C 4.145331 4.297083 3.889886 3.776658 2.546558 18 H 5.242905 5.322828 4.944363 4.701768 3.293910 19 H 3.753342 3.867593 3.323394 2.954623 3.295323 20 C 3.966149 4.364233 4.205083 4.800315 1.342148 21 H 4.435846 4.888742 4.795494 5.540390 2.138463 22 C 4.205461 4.800733 3.966295 4.364194 2.425502 23 H 4.796283 5.541160 4.436392 4.889022 3.393113 11 12 13 14 15 11 H 0.000000 12 C 3.919532 0.000000 13 H 5.020783 1.101352 0.000000 14 C 2.191593 2.546556 3.527535 0.000000 15 H 2.505186 3.292960 4.193687 1.125515 0.000000 16 H 2.507693 3.296265 4.198365 1.125533 1.801158 17 C 3.527539 1.481981 2.191593 1.521763 2.167230 18 H 4.194765 2.120043 2.504687 2.167201 2.253998 19 H 4.197301 2.121621 2.508192 2.168309 2.886956 20 C 2.133626 2.425503 3.438612 2.487161 3.206410 21 H 2.496371 3.393114 4.312315 3.495537 4.127770 22 C 3.438611 1.342148 2.133626 2.896542 3.680172 23 H 4.312314 2.138462 2.496369 3.995779 4.752403 16 17 18 19 20 16 H 0.000000 17 C 2.168276 0.000000 18 H 2.885913 1.125506 0.000000 19 H 2.257025 1.125544 1.801163 0.000000 20 C 3.211811 2.896546 3.681274 3.684898 0.000000 21 H 4.134491 3.995785 4.753722 4.758527 1.100651 22 C 3.685986 2.487162 3.207082 3.211145 1.448318 23 H 4.759827 3.495538 4.128357 4.133910 2.185878 21 22 23 21 H 0.000000 22 C 2.185879 0.000000 23 H 2.462603 1.100650 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): 1.1147366 0.5889395 0.5041029 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 440.0210357164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000447 0.000000 0.000179 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.930205190796E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.52D-08 Max=6.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=2.17D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000213196 0.000000023 -0.000075923 2 6 -0.000252514 -0.000001888 -0.000117509 3 6 -0.000252751 0.000001887 -0.000117578 4 8 -0.000279187 0.000001959 -0.000117413 5 8 -0.000278747 -0.000001926 -0.000117331 6 6 -0.000397460 -0.000001766 -0.000211586 7 1 -0.000042755 0.000001883 -0.000020516 8 6 -0.000397257 0.000001676 -0.000211493 9 1 -0.000042708 -0.000001882 -0.000020509 10 6 0.000324555 0.000002226 0.000153643 11 1 0.000026720 0.000000133 0.000012433 12 6 0.000325769 -0.000002271 0.000154395 13 1 0.000026996 -0.000000130 0.000012623 14 6 0.000260309 -0.000000577 0.000108110 15 1 0.000021115 0.000000544 0.000004181 16 1 0.000017762 -0.000000113 0.000011872 17 6 0.000256743 0.000000926 0.000105728 18 1 0.000020402 -0.000000202 0.000003194 19 1 0.000016808 -0.000000359 0.000012126 20 6 0.000391132 -0.000001380 0.000196658 21 1 0.000037616 0.000000327 0.000018492 22 6 0.000392630 0.000001305 0.000197749 23 1 0.000038018 -0.000000394 0.000018652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397460 RMS 0.000152609 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 = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.003167965 at pt 95 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 14.49239 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.230012 0.000030 0.224453 2 6 0 -1.742801 1.136363 -0.451758 3 6 0 -1.742917 -1.136342 -0.451772 4 8 0 -2.052072 -2.223232 -0.000455 5 8 0 -2.051872 2.223277 -0.000443 6 6 0 -0.923630 -0.674388 -1.616764 7 1 0 -0.440216 -1.380525 -2.292244 8 6 0 -0.923547 0.674339 -1.616746 9 1 0 -0.440030 1.380433 -2.292199 10 6 0 2.019105 -1.409102 0.710660 11 1 0 2.028588 -2.510373 0.701966 12 6 0 2.019545 1.409113 0.710427 13 1 0 2.029627 2.510378 0.701730 14 6 0 2.787241 -0.761082 -0.378504 15 1 0 3.850106 -1.126697 -0.319768 16 1 0 2.380668 -1.129390 -1.361262 17 6 0 2.786588 0.760675 -0.379260 18 1 0 3.849237 1.127218 -0.322646 19 1 0 2.378065 1.127703 -1.361704 20 6 0 1.357611 -0.723968 1.656366 21 1 0 0.798204 -1.230959 2.457260 22 6 0 1.358035 0.724342 1.656383 23 1 0 0.799255 1.231639 2.457521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409215 0.000000 3 C 1.409214 2.272705 0.000000 4 O 2.241682 3.403851 1.216796 0.000000 5 O 2.241682 1.216796 3.403850 4.446509 0.000000 6 C 2.356173 2.303714 1.497277 2.506941 3.504552 7 H 3.382760 3.379178 2.268037 2.925839 4.564776 8 C 2.356174 1.497278 2.303714 3.504551 2.506943 9 H 3.382762 2.268040 3.379177 4.564775 2.925845 10 C 4.503004 4.688555 3.946955 4.212241 5.502063 11 H 4.966469 5.371512 4.176520 4.150619 6.288956 12 C 4.503379 3.947191 4.688941 5.502486 4.212438 13 H 4.967310 4.177280 5.372265 6.289706 4.151399 14 C 5.110350 4.911919 4.546265 5.069493 5.697925 15 H 6.207538 6.034855 5.594589 6.011660 6.793941 16 H 5.004842 4.792059 4.222697 4.764186 5.721854 17 C 5.109728 4.545521 4.911247 5.697352 5.068866 18 H 6.207023 5.593536 6.034282 6.793730 6.010678 19 H 5.002191 4.220144 4.789193 5.719081 4.762107 20 C 3.930088 4.185400 3.771945 4.076615 4.801650 21 H 3.958643 4.530266 3.863770 3.892177 5.108325 22 C 3.930539 3.772162 4.185973 4.802305 4.076683 23 H 3.959787 3.864587 4.531441 5.109584 3.892796 6 7 8 9 10 6 C 0.000000 7 H 1.090226 0.000000 8 C 1.348726 2.216387 0.000000 9 H 2.216386 2.760958 1.090227 0.000000 10 C 3.823140 3.881560 4.291474 4.779750 0.000000 11 H 4.178869 4.041886 4.922796 5.495222 1.101346 12 C 4.291745 4.780015 3.823273 3.881507 2.818215 13 H 4.923401 5.495738 4.179428 4.042227 3.919504 14 C 3.912975 3.802971 4.166969 4.320138 1.481973 15 H 4.967428 4.728843 5.264375 5.346162 2.119929 16 H 3.345249 2.981137 3.773135 3.888726 2.121751 17 C 4.166118 4.319318 3.912023 3.801907 2.546544 18 H 5.263153 5.344857 4.965809 4.726634 3.293937 19 H 3.770117 3.885849 3.342339 2.978482 3.295288 20 C 3.989975 4.388026 4.227553 4.821948 1.342140 21 H 4.457820 4.910585 4.815819 5.559672 2.138444 22 C 4.227994 4.822430 3.990175 4.388028 2.425487 23 H 4.816749 5.560571 4.458507 4.910988 3.393091 11 12 13 14 15 11 H 0.000000 12 C 3.919505 0.000000 13 H 5.020751 1.101346 0.000000 14 C 2.191573 2.546542 3.527511 0.000000 15 H 2.505280 3.292809 4.193556 1.125524 0.000000 16 H 2.507585 3.296408 4.198461 1.125507 1.801101 17 C 3.527515 1.481974 2.191573 1.521757 2.167206 18 H 4.194837 2.120018 2.504687 2.167171 2.253917 19 H 4.197197 2.121663 2.508178 2.168321 2.887014 20 C 2.133619 2.425488 3.438595 2.487150 3.206217 21 H 2.496357 3.393092 4.312295 3.495513 4.127573 22 C 3.438594 1.342140 2.133618 2.896529 3.679937 23 H 4.312294 2.138443 2.496356 3.995756 4.752133 16 17 18 19 20 16 H 0.000000 17 C 2.168281 0.000000 18 H 2.885775 1.125514 0.000000 19 H 2.257095 1.125520 1.801107 0.000000 20 C 3.212022 2.896534 3.681247 3.684936 0.000000 21 H 4.134684 3.995762 4.753701 4.758543 1.100639 22 C 3.686228 2.487152 3.207016 3.211232 1.448310 23 H 4.760086 3.495515 4.128270 4.133995 2.185866 21 22 23 21 H 0.000000 22 C 2.185866 0.000000 23 H 2.462597 1.100639 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): 1.1135505 0.5842978 0.5009384 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 439.5198583571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000461 0.000000 0.000180 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.931141369196E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.30D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.49D-08 Max=6.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.16D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000205102 0.000000024 -0.000070998 2 6 -0.000239145 -0.000001763 -0.000108291 3 6 -0.000239422 0.000001762 -0.000108373 4 8 -0.000265585 0.000001959 -0.000108081 5 8 -0.000265051 -0.000001923 -0.000107963 6 6 -0.000373157 -0.000001713 -0.000194179 7 1 -0.000040034 0.000001822 -0.000018685 8 6 -0.000372927 0.000001610 -0.000194075 9 1 -0.000039980 -0.000001821 -0.000018678 10 6 0.000306308 0.000001702 0.000140707 11 1 0.000025197 0.000000097 0.000011378 12 6 0.000307725 -0.000001752 0.000141599 13 1 0.000025521 -0.000000092 0.000011602 14 6 0.000256235 -0.000000339 0.000105275 15 1 0.000021052 0.000000503 0.000005152 16 1 0.000018319 -0.000000210 0.000010870 17 6 0.000252039 0.000000723 0.000102469 18 1 0.000020246 -0.000000093 0.000003990 19 1 0.000017186 -0.000000338 0.000011139 20 6 0.000360183 -0.000001054 0.000175487 21 1 0.000033987 0.000000230 0.000016345 22 6 0.000361951 0.000000969 0.000176769 23 1 0.000034454 -0.000000303 0.000016540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373157 RMS 0.000143201 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.003103889 at pt 190 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 14.75120 # 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 8 0 -2.235221 0.000031 0.222912 2 6 0 -1.750672 1.136361 -0.455202 3 6 0 -1.750798 -1.136341 -0.455219 4 8 0 -2.058634 -2.223237 -0.003035 5 8 0 -2.058420 2.223282 -0.003019 6 6 0 -0.935703 -0.674386 -1.623151 7 1 0 -0.454986 -1.380552 -2.300523 8 6 0 -0.935611 0.674334 -1.623129 9 1 0 -0.454780 1.380453 -2.300468 10 6 0 2.029134 -1.409092 0.715169 11 1 0 2.038406 -2.510357 0.706308 12 6 0 2.029621 1.409103 0.714975 13 1 0 2.039582 2.510363 0.706176 14 6 0 2.795797 -0.761076 -0.375026 15 1 0 3.858789 -1.126548 -0.317527 16 1 0 2.388178 -1.129525 -1.357268 17 6 0 2.794990 0.760674 -0.375885 18 1 0 3.857709 1.127286 -0.320908 19 1 0 2.385024 1.127636 -1.357725 20 6 0 1.369203 -0.723967 1.661962 21 1 0 0.810961 -1.230960 2.463652 22 6 0 1.369691 0.724336 1.662027 23 1 0 0.812188 1.231632 2.464039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409210 0.000000 3 C 1.409208 2.272702 0.000000 4 O 2.241685 3.403850 1.216789 0.000000 5 O 2.241685 1.216789 3.403848 4.446519 0.000000 6 C 2.356170 2.303711 1.497280 2.506928 3.504540 7 H 3.382746 3.379181 2.268020 2.925792 4.564772 8 C 2.356170 1.497280 2.303711 3.504540 2.506930 9 H 3.382748 2.268023 3.379180 4.564771 2.925798 10 C 4.518037 4.704894 3.966369 4.229479 5.515254 11 H 4.979920 5.385608 4.194656 4.167895 6.300355 12 C 4.518460 3.966651 4.705338 5.515728 4.229714 13 H 4.980888 4.195559 5.386490 6.301216 4.168812 14 C 5.123275 4.927178 4.562760 5.083482 5.710359 15 H 6.220788 6.050270 5.611285 6.026403 6.806882 16 H 5.014846 4.803961 4.236137 4.775384 5.731277 17 C 5.122514 4.561850 4.926372 5.709677 5.082700 18 H 6.220148 5.609997 6.049579 6.806627 6.025184 19 H 5.011644 4.233038 4.800535 5.727969 4.772826 20 C 3.948025 4.204382 3.793009 4.095130 4.817368 21 H 3.976867 4.548173 3.884761 3.911999 5.123436 22 C 3.948551 3.793296 4.205033 4.818094 4.095261 23 H 3.978214 3.885781 4.549534 5.124860 3.912817 6 7 8 9 10 6 C 0.000000 7 H 1.090226 0.000000 8 C 1.348720 2.216397 0.000000 9 H 2.216396 2.761005 1.090226 0.000000 10 C 3.846789 3.907181 4.312541 4.800568 0.000000 11 H 4.200297 4.066263 4.940983 5.513174 1.101340 12 C 4.312877 4.800903 3.846976 3.907168 2.818195 13 H 4.941732 5.513830 4.201005 4.066749 3.919479 14 C 3.935660 3.828691 4.188266 4.342779 1.481965 15 H 4.989615 4.754518 5.285267 5.368798 2.119889 16 H 3.365416 3.006047 3.791063 3.907944 2.121807 17 C 4.187259 4.341822 3.934521 3.827421 2.546531 18 H 5.283811 5.367258 4.987672 4.751875 3.293988 19 H 3.787474 3.904552 3.361926 3.002860 3.295229 20 C 4.013355 4.411355 4.249617 4.843176 1.342134 21 H 4.479126 4.931770 4.835539 5.578389 2.138427 22 C 4.250136 4.843738 4.013624 4.411412 2.425472 23 H 4.836646 5.579452 4.479992 4.932330 3.393070 11 12 13 14 15 11 H 0.000000 12 C 3.919480 0.000000 13 H 5.020720 1.101340 0.000000 14 C 2.191553 2.546528 3.527488 0.000000 15 H 2.505386 3.292635 4.193400 1.125534 0.000000 16 H 2.507466 3.296572 4.198583 1.125481 1.801046 17 C 3.527493 1.481967 2.191553 1.521751 2.167183 18 H 4.194936 2.119996 2.504673 2.167141 2.253837 19 H 4.197067 2.121702 2.508177 2.168332 2.887099 20 C 2.133612 2.425474 3.438578 2.487141 3.206008 21 H 2.496345 3.393072 4.312276 3.495491 4.127362 22 C 3.438578 1.342133 2.133611 2.896517 3.679676 23 H 4.312275 2.138425 2.496343 3.995733 4.751831 16 17 18 19 20 16 H 0.000000 17 C 2.168285 0.000000 18 H 2.885613 1.125522 0.000000 19 H 2.257162 1.125497 1.801052 0.000000 20 C 3.212248 2.896523 3.681247 3.684947 0.000000 21 H 4.134892 3.995741 4.753712 4.758526 1.100628 22 C 3.686496 2.487143 3.206967 3.211301 1.448302 23 H 4.760377 3.495493 4.128198 4.134067 2.185854 21 22 23 21 H 0.000000 22 C 2.185855 0.000000 23 H 2.462592 1.100628 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): 1.1124578 0.5796811 0.4977601 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 439.0210032548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000474 0.000000 0.000180 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.932019453271E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.45D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.15D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000197044 0.000000026 -0.000066095 2 6 -0.000226522 -0.000001645 -0.000099656 3 6 -0.000226849 0.000001643 -0.000099763 4 8 -0.000252543 0.000001967 -0.000099225 5 8 -0.000251902 -0.000001930 -0.000099074 6 6 -0.000350679 -0.000001667 -0.000178228 7 1 -0.000037525 0.000001766 -0.000017012 8 6 -0.000350417 0.000001546 -0.000178109 9 1 -0.000037465 -0.000001764 -0.000017006 10 6 0.000289115 0.000001212 0.000128606 11 1 0.000023762 0.000000063 0.000010392 12 6 0.000290795 -0.000001264 0.000129691 13 1 0.000024146 -0.000000056 0.000010660 14 6 0.000252570 -0.000000125 0.000102754 15 1 0.000020995 0.000000480 0.000006096 16 1 0.000018878 -0.000000304 0.000009950 17 6 0.000247596 0.000000537 0.000099419 18 1 0.000020090 0.000000021 0.000004720 19 1 0.000017519 -0.000000334 0.000010219 20 6 0.000330875 -0.000000747 0.000155630 21 1 0.000030545 0.000000140 0.000014322 22 6 0.000332966 0.000000650 0.000157143 23 1 0.000031093 -0.000000217 0.000014567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350679 RMS 0.000134444 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 = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.003075486 at pt 190 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 15.01000 # 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 8 0 -2.240549 0.000032 0.221396 2 6 0 -1.758616 1.136360 -0.458574 3 6 0 -1.758754 -1.136339 -0.458596 4 8 0 -2.065282 -2.223240 -0.005552 5 8 0 -2.065049 2.223287 -0.005532 6 6 0 -0.947792 -0.674386 -1.629404 7 1 0 -0.469735 -1.380579 -2.308627 8 6 0 -0.947690 0.674328 -1.629378 9 1 0 -0.469505 1.380473 -2.308561 10 6 0 2.039215 -1.409082 0.719559 11 1 0 2.048271 -2.510342 0.710528 12 6 0 2.039763 1.409094 0.719414 13 1 0 2.049621 2.510348 0.710529 14 6 0 2.804780 -0.761070 -0.371400 15 1 0 3.867887 -1.126372 -0.314746 16 1 0 2.396479 -1.129684 -1.353267 17 6 0 2.803779 0.760674 -0.372390 18 1 0 3.866542 1.127385 -0.318766 19 1 0 2.392627 1.127539 -1.353744 20 6 0 1.380540 -0.723965 1.667224 21 1 0 0.823193 -1.230961 2.469521 22 6 0 1.381111 0.724330 1.667348 23 1 0 0.824645 1.231625 2.470067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409205 0.000000 3 C 1.409203 2.272699 0.000000 4 O 2.241688 3.403848 1.216783 0.000000 5 O 2.241687 1.216782 3.403847 4.446527 0.000000 6 C 2.356166 2.303709 1.497282 2.506916 3.504530 7 H 3.382733 3.379184 2.268003 2.925748 4.564769 8 C 2.356167 1.497283 2.303709 3.504529 2.506918 9 H 3.382735 2.268006 3.379184 4.564767 2.925755 10 C 4.533227 4.721312 3.985851 4.246827 5.528548 11 H 4.993516 5.399780 4.212858 4.185274 6.311845 12 C 4.533712 3.986192 4.721829 5.529089 4.247110 13 H 4.994646 4.213943 5.400824 6.312848 4.186365 14 C 5.136733 4.942917 4.579769 5.097969 5.723241 15 H 6.234518 6.066150 5.628489 6.041624 6.820231 16 H 5.025719 4.816663 4.250464 4.787432 5.741431 17 C 5.135796 4.578648 4.941943 5.722418 5.096990 18 H 6.233719 5.626902 6.065307 6.819921 6.040106 19 H 5.021818 4.246673 4.812526 5.737447 4.784267 20 C 3.965712 4.223047 3.813703 4.113356 4.832855 21 H 3.994487 4.565489 3.905032 3.931144 5.138060 22 C 3.966334 3.814079 4.223799 4.833672 4.113565 23 H 3.996092 3.906309 4.567086 5.139695 3.932215 6 7 8 9 10 6 C 0.000000 7 H 1.090225 0.000000 8 C 1.348714 2.216408 0.000000 9 H 2.216406 2.761051 1.090225 0.000000 10 C 3.870351 3.932627 4.333556 4.821286 0.000000 11 H 4.221660 4.090479 4.959140 5.531052 1.101335 12 C 4.333973 4.821710 3.870605 3.932669 2.818175 13 H 4.960071 5.531886 4.222560 4.091152 3.919454 14 C 3.958774 3.854749 4.209978 4.365747 1.481958 15 H 5.012323 4.780706 5.306653 5.391896 2.119847 16 H 3.386399 3.031640 3.809746 3.927765 2.121864 17 C 4.208773 4.364616 3.957398 3.853219 2.546518 18 H 5.304899 5.390058 5.009969 4.777514 3.294071 19 H 3.805433 3.923720 3.382173 3.027780 3.295138 20 C 4.036254 4.434191 4.271237 4.863969 1.342127 21 H 4.499706 4.952246 4.854599 5.596492 2.138411 22 C 4.271858 4.864633 4.036610 4.434316 2.425459 23 H 4.855932 5.597762 4.500800 4.953006 3.393050 11 12 13 14 15 11 H 0.000000 12 C 3.919455 0.000000 13 H 5.020690 1.101334 0.000000 14 C 2.191535 2.546515 3.527465 0.000000 15 H 2.505506 3.292432 4.193210 1.125545 0.000000 16 H 2.507333 3.296763 4.198738 1.125455 1.800994 17 C 3.527471 1.481960 2.191535 1.521745 2.167162 18 H 4.195070 2.119976 2.504643 2.167111 2.253761 19 H 4.196902 2.121738 2.508194 2.168344 2.887217 20 C 2.133606 2.425461 3.438563 2.487132 3.205781 21 H 2.496334 3.393052 4.312258 3.495470 4.127134 22 C 3.438562 1.342127 2.133605 2.896505 3.679382 23 H 4.312256 2.138409 2.496332 3.995711 4.751489 16 17 18 19 20 16 H 0.000000 17 C 2.168287 0.000000 18 H 2.885418 1.125529 0.000000 19 H 2.257227 1.125474 1.801001 0.000000 20 C 3.212492 2.896513 3.681285 3.684920 0.000000 21 H 4.135117 3.995721 4.753768 4.758466 1.100618 22 C 3.686795 2.487135 3.206941 3.211346 1.448295 23 H 4.760707 3.495473 4.128146 4.134118 2.185843 21 22 23 21 H 0.000000 22 C 2.185844 0.000000 23 H 2.462586 1.100618 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): 1.1114598 0.5750923 0.4945706 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 438.5247388980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000488 0.000000 0.000179 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.932843662573E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.41D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=2.15D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000189065 0.000000028 -0.000061257 2 6 -0.000214603 -0.000001535 -0.000091604 3 6 -0.000214985 0.000001532 -0.000091729 4 8 -0.000240073 0.000001981 -0.000090865 5 8 -0.000239310 -0.000001942 -0.000090670 6 6 -0.000329891 -0.000001628 -0.000163620 7 1 -0.000035212 0.000001716 -0.000015486 8 6 -0.000329586 0.000001488 -0.000163479 9 1 -0.000035144 -0.000001712 -0.000015479 10 6 0.000272920 0.000000780 0.000117309 11 1 0.000022411 0.000000035 0.000009469 12 6 0.000274908 -0.000000830 0.000118641 13 1 0.000022870 -0.000000024 0.000009792 14 6 0.000249231 0.000000054 0.000100524 15 1 0.000020915 0.000000481 0.000007015 16 1 0.000019447 -0.000000396 0.000009128 17 6 0.000243293 0.000000375 0.000096533 18 1 0.000019912 0.000000136 0.000005371 19 1 0.000017798 -0.000000347 0.000009378 20 6 0.000303199 -0.000000472 0.000137040 21 1 0.000027301 0.000000062 0.000012407 22 6 0.000305722 0.000000360 0.000138861 23 1 0.000027944 -0.000000143 0.000012720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329891 RMS 0.000126308 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 = 0.000000008 at pt 26 Maximum DWI gradient std dev = 0.003090780 at pt 190 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 15.26881 # 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 8 0 -2.245988 0.000033 0.219913 2 6 0 -1.766627 1.136358 -0.461868 3 6 0 -1.766781 -1.136338 -0.461895 4 8 0 -2.072008 -2.223243 -0.008000 5 8 0 -2.071751 2.223291 -0.007974 6 6 0 -0.959899 -0.674386 -1.635522 7 1 0 -0.484468 -1.380605 -2.316558 8 6 0 -0.959784 0.674323 -1.635491 9 1 0 -0.484207 1.380490 -2.316479 10 6 0 2.049341 -1.409072 0.723821 11 1 0 2.058172 -2.510327 0.714617 12 6 0 2.049968 1.409084 0.723740 13 1 0 2.059746 2.510333 0.714787 14 6 0 2.814215 -0.761064 -0.367615 15 1 0 3.877425 -1.126159 -0.311377 16 1 0 2.405628 -1.129878 -1.349260 17 6 0 2.812966 0.760675 -0.368774 18 1 0 3.875741 1.127523 -0.316214 19 1 0 2.400885 1.127405 -1.349764 20 6 0 1.391592 -0.723965 1.672127 21 1 0 0.834849 -1.230964 2.474828 22 6 0 1.392268 0.724323 1.672328 23 1 0 0.836588 1.231616 2.475579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409201 0.000000 3 C 1.409199 2.272697 0.000000 4 O 2.241689 3.403847 1.216777 0.000000 5 O 2.241689 1.216776 3.403845 4.446534 0.000000 6 C 2.356164 2.303708 1.497284 2.506905 3.504520 7 H 3.382721 3.379188 2.267988 2.925707 4.564767 8 C 2.356164 1.497285 2.303707 3.504519 2.506908 9 H 3.382724 2.267991 3.379187 4.564765 2.925715 10 C 4.548555 4.737794 4.005383 4.264265 5.541930 11 H 5.007238 5.414012 4.231110 4.202735 6.323413 12 C 4.549121 4.005802 4.738405 5.542557 4.264611 13 H 5.008577 4.232429 5.415266 6.324599 4.204051 14 C 5.150738 4.959154 4.597308 5.112970 5.736583 15 H 6.248741 6.082513 5.646222 6.057341 6.834001 16 H 5.037512 4.830217 4.265730 4.800380 5.752366 17 C 5.149577 4.595920 4.957965 5.735582 5.111740 18 H 6.247738 5.644255 6.081476 6.833619 6.055443 19 H 5.032721 4.261056 4.825172 5.747516 4.796441 20 C 3.983100 4.241354 3.833982 4.131245 4.848072 21 H 4.011428 4.582148 3.924510 3.949541 5.152136 22 C 3.983844 3.834473 4.242235 4.849006 4.131555 23 H 4.013366 3.926118 4.584048 5.154043 3.950936 6 7 8 9 10 6 C 0.000000 7 H 1.090225 0.000000 8 C 1.348709 2.216418 0.000000 9 H 2.216416 2.761095 1.090225 0.000000 10 C 3.893815 3.957891 4.354506 4.841895 0.000000 11 H 4.242946 4.114524 4.977255 5.548846 1.101329 12 C 4.355027 4.842431 3.894156 3.958003 2.818156 13 H 4.978418 5.549908 4.244090 4.115436 3.919430 14 C 3.982340 3.881174 4.232128 4.389067 1.481951 15 H 5.035590 4.807453 5.328565 5.415493 2.119803 16 H 3.408253 3.057970 3.829238 3.948240 2.121923 17 C 4.230669 4.387712 3.980662 3.879314 2.546505 18 H 5.326431 5.413271 5.032712 4.803561 3.294196 19 H 3.824000 3.943357 3.403090 3.053252 3.295004 20 C 4.058634 4.456499 4.292379 4.884294 1.342122 21 H 4.519500 4.971959 4.872941 5.613931 2.138396 22 C 4.293128 4.885087 4.059103 4.456714 2.425446 23 H 4.874563 5.615467 4.520888 4.972976 3.393031 11 12 13 14 15 11 H 0.000000 12 C 3.919431 0.000000 13 H 5.020661 1.101329 0.000000 14 C 2.191518 2.546502 3.527444 0.000000 15 H 2.505647 3.292191 4.192976 1.125555 0.000000 16 H 2.507181 3.296991 4.198936 1.125430 1.800945 17 C 3.527450 1.481953 2.191517 1.521740 2.167144 18 H 4.195250 2.119959 2.504590 2.167081 2.253688 19 H 4.196691 2.121769 2.508234 2.168357 2.887381 20 C 2.133599 2.425448 3.438548 2.487123 3.205529 21 H 2.496324 3.393034 4.312240 3.495451 4.126886 22 C 3.438547 1.342121 2.133599 2.896494 3.679046 23 H 4.312238 2.138394 2.496321 3.995690 4.751096 16 17 18 19 20 16 H 0.000000 17 C 2.168287 0.000000 18 H 2.885182 1.125536 0.000000 19 H 2.257287 1.125452 1.800952 0.000000 20 C 3.212758 2.896504 3.681373 3.684843 0.000000 21 H 4.135362 3.995703 4.753883 4.758348 1.100608 22 C 3.687134 2.487127 3.206948 3.211359 1.448288 23 H 4.761086 3.495454 4.128123 4.134143 2.185832 21 22 23 21 H 0.000000 22 C 2.185833 0.000000 23 H 2.462581 1.100608 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): 1.1105573 0.5705344 0.4913731 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 438.0313919091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000502 0.000000 0.000178 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.933618015108E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.38D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=2.14D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000181202 0.000000030 -0.000056535 2 6 -0.000203350 -0.000001431 -0.000084100 3 6 -0.000203801 0.000001426 -0.000084251 4 8 -0.000228178 0.000002000 -0.000083009 5 8 -0.000227274 -0.000001961 -0.000082766 6 6 -0.000310641 -0.000001593 -0.000150239 7 1 -0.000033076 0.000001669 -0.000014092 8 6 -0.000310292 0.000001431 -0.000150077 9 1 -0.000033000 -0.000001663 -0.000014086 10 6 0.000257646 0.000000429 0.000106778 11 1 0.000021132 0.000000014 0.000008600 12 6 0.000260033 -0.000000473 0.000108449 13 1 0.000021685 0.000000003 0.000008996 14 6 0.000246141 0.000000181 0.000098570 15 1 0.000020780 0.000000516 0.000007909 16 1 0.000020033 -0.000000481 0.000008427 17 6 0.000239005 0.000000243 0.000093756 18 1 0.000019688 0.000000256 0.000005930 19 1 0.000018009 -0.000000384 0.000008622 20 6 0.000277164 -0.000000251 0.000119672 21 1 0.000024265 0.000000005 0.000010585 22 6 0.000280210 0.000000117 0.000121870 23 1 0.000025021 -0.000000082 0.000010989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310641 RMS 0.000118763 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 = 0.000000007 at pt 28 Maximum DWI gradient std dev = 0.003148466 at pt 143 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 15.52761 # 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 8 0 -2.251529 0.000034 0.218472 2 6 0 -1.774699 1.136357 -0.465079 3 6 0 -1.774872 -1.136338 -0.465112 4 8 0 -2.078806 -2.223245 -0.010373 5 8 0 -2.078519 2.223295 -0.010337 6 6 0 -0.972021 -0.674386 -1.641504 7 1 0 -0.499183 -1.380631 -2.324316 8 6 0 -0.971891 0.674317 -1.641466 9 1 0 -0.498885 1.380506 -2.324221 10 6 0 2.059501 -1.409063 0.727947 11 1 0 2.068095 -2.510313 0.718561 12 6 0 2.060231 1.409076 0.727947 13 1 0 2.069959 2.510319 0.718951 14 6 0 2.824119 -0.761056 -0.363661 15 1 0 3.887425 -1.125899 -0.307369 16 1 0 2.415681 -1.130115 -1.345248 17 6 0 2.822553 0.760677 -0.365036 18 1 0 3.885309 1.127712 -0.313257 19 1 0 2.409794 1.127221 -1.345787 20 6 0 1.402326 -0.723965 1.676651 21 1 0 0.845875 -1.230967 2.479539 22 6 0 1.403139 0.724316 1.676951 23 1 0 0.847985 1.231607 2.480555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409197 0.000000 3 C 1.409195 2.272695 0.000000 4 O 2.241690 3.403846 1.216771 0.000000 5 O 2.241690 1.216770 3.403844 4.446540 0.000000 6 C 2.356161 2.303706 1.497287 2.506896 3.504512 7 H 3.382709 3.379192 2.267973 2.925669 4.564766 8 C 2.356162 1.497287 2.303705 3.504511 2.506898 9 H 3.382713 2.267977 3.379190 4.564763 2.925679 10 C 4.564000 4.754320 4.024945 4.281775 5.555384 11 H 5.021064 5.428285 4.249387 4.220253 6.335041 12 C 4.564672 4.025466 4.755054 5.556122 4.282204 13 H 5.022675 4.251011 5.429810 6.336466 4.221862 14 C 5.165302 4.975901 4.615393 5.128497 5.750396 15 H 6.263464 6.099371 5.664503 6.073572 6.848198 16 H 5.050277 4.844675 4.281987 4.814274 5.764129 17 C 5.163852 4.613662 4.974435 5.749165 5.126946 18 H 6.262202 5.662051 6.098084 6.847723 6.071187 19 H 5.044342 4.276180 4.838462 5.758167 4.809341 20 C 4.000140 4.259259 3.853802 4.148755 4.862978 21 H 4.027618 4.598087 3.943126 3.967120 5.165607 22 C 4.001042 3.854442 4.260308 4.864064 4.149195 23 H 4.029985 3.945162 4.600380 5.167865 3.968931 6 7 8 9 10 6 C 0.000000 7 H 1.090225 0.000000 8 C 1.348704 2.216427 0.000000 9 H 2.216425 2.761137 1.090225 0.000000 10 C 3.917164 3.982961 4.375377 4.862382 0.000000 11 H 4.264134 4.138381 4.995309 5.566541 1.101324 12 C 4.376033 4.863062 3.917620 3.983167 2.818138 13 H 4.996773 5.567896 4.265597 4.139605 3.919406 14 C 4.006379 3.907989 4.254735 4.412759 1.481945 15 H 5.059446 4.834800 5.351032 5.439620 2.119756 16 H 3.431032 3.085088 3.849592 3.969420 2.121983 17 C 4.252949 4.411112 4.004315 3.905707 2.546493 18 H 5.348407 5.436903 5.055897 4.830014 3.294374 19 H 3.843164 3.963457 3.424666 3.079269 3.294815 20 C 4.080458 4.478245 4.313003 4.904118 1.342117 21 H 4.538450 4.990852 4.890508 5.630655 2.138383 22 C 4.313919 4.905076 4.081073 4.478577 2.425433 23 H 4.892505 5.632533 4.540217 4.992204 3.393013 11 12 13 14 15 11 H 0.000000 12 C 3.919408 0.000000 13 H 5.020633 1.101323 0.000000 14 C 2.191501 2.546489 3.527422 0.000000 15 H 2.505812 3.291901 4.192684 1.125565 0.000000 16 H 2.507004 3.297267 4.199191 1.125406 1.800900 17 C 3.527430 1.481947 2.191500 1.521735 2.167129 18 H 4.195490 2.119948 2.504507 2.167051 2.253619 19 H 4.196420 2.121793 2.508304 2.168370 2.887603 20 C 2.133594 2.425436 3.438534 2.487116 3.205246 21 H 2.496316 3.393017 4.312224 3.495433 4.126611 22 C 3.438532 1.342116 2.133593 2.896483 3.678655 23 H 4.312221 2.138380 2.496312 3.995670 4.750636 16 17 18 19 20 16 H 0.000000 17 C 2.168284 0.000000 18 H 2.884890 1.125542 0.000000 19 H 2.257343 1.125432 1.800906 0.000000 20 C 3.213054 2.896496 3.681527 3.684699 0.000000 21 H 4.135633 3.995686 4.754075 4.758152 1.100599 22 C 3.687525 2.487120 3.206996 3.211328 1.448282 23 H 4.761529 3.495437 4.128137 4.134130 2.185821 21 22 23 21 H 0.000000 22 C 2.185823 0.000000 23 H 2.462575 1.100599 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): 1.1097511 0.5660113 0.4881708 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 437.5413415407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000515 0.000000 0.000177 Rot= 1.000000 0.000001 -0.000015 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.934346302685E-01 A.U. after 11 cycles NFock= 10 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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=2.13D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000173499 0.000000029 -0.000051974 2 6 -0.000192725 -0.000001337 -0.000077122 3 6 -0.000193256 0.000001331 -0.000077302 4 8 -0.000216856 0.000002018 -0.000075666 5 8 -0.000215786 -0.000001980 -0.000075366 6 6 -0.000292782 -0.000001564 -0.000137978 7 1 -0.000031099 0.000001624 -0.000012818 8 6 -0.000292380 0.000001376 -0.000137786 9 1 -0.000031014 -0.000001616 -0.000012814 10 6 0.000243223 0.000000182 0.000096964 11 1 0.000019916 0.000000003 0.000007782 12 6 0.000246103 -0.000000213 0.000099087 13 1 0.000020589 0.000000023 0.000008274 14 6 0.000243244 0.000000238 0.000096885 15 1 0.000020557 0.000000599 0.000008783 16 1 0.000020649 -0.000000556 0.000007874 17 6 0.000234598 0.000000136 0.000091030 18 1 0.000019400 0.000000383 0.000006382 19 1 0.000018138 -0.000000449 0.000007955 20 6 0.000252742 -0.000000095 0.000103461 21 1 0.000021440 -0.000000031 0.000008829 22 6 0.000256461 -0.000000066 0.000106151 23 1 0.000022337 -0.000000036 0.000009367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292782 RMS 0.000111774 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 = 0.000000006 at pt 30 Maximum DWI gradient std dev = 0.003234752 at pt 143 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 15.78641 # 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 8 0 -2.257163 0.000036 0.217079 2 6 0 -1.782825 1.136356 -0.468200 3 6 0 -1.783022 -1.136337 -0.468243 4 8 0 -2.085668 -2.223246 -0.012663 5 8 0 -2.085344 2.223298 -0.012616 6 6 0 -0.984155 -0.674388 -1.647348 7 1 0 -0.513877 -1.380658 -2.331900 8 6 0 -0.984005 0.674311 -1.647301 9 1 0 -0.513534 1.380519 -2.331785 10 6 0 2.069681 -1.409053 0.731925 11 1 0 2.078021 -2.510299 0.722348 12 6 0 2.070547 1.409067 0.732032 13 1 0 2.080265 2.510306 0.723023 14 6 0 2.834512 -0.761048 -0.359526 15 1 0 3.897907 -1.125575 -0.302667 16 1 0 2.426698 -1.130411 -1.341230 17 6 0 2.832536 0.760680 -0.361181 18 1 0 3.895235 1.127968 -0.309917 19 1 0 2.419330 1.126971 -1.341817 20 6 0 1.412713 -0.723966 1.680773 21 1 0 0.856219 -1.230971 2.483619 22 6 0 1.413703 0.724309 1.681202 23 1 0 0.858812 1.231595 2.484978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409194 0.000000 3 C 1.409191 2.272694 0.000000 4 O 2.241691 3.403845 1.216766 0.000000 5 O 2.241690 1.216765 3.403842 4.446544 0.000000 6 C 2.356159 2.303705 1.497289 2.506888 3.504504 7 H 3.382699 3.379196 2.267959 2.925636 4.564765 8 C 2.356160 1.497290 2.303704 3.504503 2.506891 9 H 3.382703 2.267964 3.379194 4.564762 2.925646 10 C 4.579539 4.770871 4.044515 4.299332 5.568892 11 H 5.034968 5.442576 4.267661 4.237800 6.346709 12 C 4.580351 4.045170 4.771764 5.569775 4.299872 13 H 5.036935 4.269685 5.444457 6.348445 4.239792 14 C 5.180432 4.993170 4.634035 5.144561 5.764690 15 H 6.278696 6.116735 5.683351 6.090333 6.862825 16 H 5.064069 4.860092 4.299289 4.829165 5.776773 17 C 5.178610 4.631862 4.991344 5.763160 5.142597 18 H 6.277098 5.680271 6.115124 6.862230 6.087320 19 H 5.056652 4.292016 4.852367 5.769369 4.822945 20 C 4.016786 4.276721 3.873118 4.165842 4.877534 21 H 4.042985 4.613245 3.960812 3.983809 5.178413 22 C 4.017896 3.873952 4.277987 4.878818 4.166452 23 H 4.045912 3.963405 4.616048 5.181130 3.986164 6 7 8 9 10 6 C 0.000000 7 H 1.090225 0.000000 8 C 1.348699 2.216437 0.000000 9 H 2.216434 2.761176 1.090225 0.000000 10 C 3.940379 4.007819 4.396149 4.882728 0.000000 11 H 4.285201 4.162026 5.013280 5.584116 1.101319 12 C 4.396980 4.883594 3.940987 4.008150 2.818121 13 H 5.015138 5.585851 4.287081 4.163660 3.919384 14 C 4.030907 3.935211 4.277814 4.436838 1.481939 15 H 5.083922 4.862787 5.374076 5.464306 2.119705 16 H 3.454792 3.113043 3.870865 3.991358 2.122045 17 C 4.275603 4.434811 4.028344 3.932388 2.546482 18 H 5.370815 5.460942 5.079506 4.856849 3.294625 19 H 3.862895 3.983990 3.446870 3.105804 3.294553 20 C 4.101685 4.499394 4.333072 4.923404 1.342112 21 H 4.556495 5.008872 4.907242 5.646611 2.138372 22 C 4.334204 4.924576 4.102492 4.499880 2.425421 23 H 4.909727 5.648934 4.558757 5.010660 3.392996 11 12 13 14 15 11 H 0.000000 12 C 3.919385 0.000000 13 H 5.020606 1.101319 0.000000 14 C 2.191486 2.546476 3.527401 0.000000 15 H 2.506013 3.291544 4.192314 1.125576 0.000000 16 H 2.506795 3.297606 4.199521 1.125381 1.800858 17 C 3.527411 1.481941 2.191484 1.521730 2.167117 18 H 4.195810 2.119944 2.504384 2.167020 2.253556 19 H 4.196070 2.121809 2.508415 2.168384 2.887904 20 C 2.133589 2.425425 3.438521 2.487109 3.204920 21 H 2.496308 3.393000 4.312208 3.495417 4.126301 22 C 3.438519 1.342111 2.133588 2.896473 3.678189 23 H 4.312205 2.138368 2.496304 3.995650 4.750086 16 17 18 19 20 16 H 0.000000 17 C 2.168277 0.000000 18 H 2.884524 1.125547 0.000000 19 H 2.257394 1.125414 1.800864 0.000000 20 C 3.213389 2.896489 3.681769 3.684467 0.000000 21 H 4.135938 3.995671 4.754372 4.757853 1.100591 22 C 3.687986 2.487115 3.207100 3.211241 1.448276 23 H 4.762059 3.495421 4.128200 4.134068 2.185811 21 22 23 21 H 0.000000 22 C 2.185814 0.000000 23 H 2.462568 1.100590 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): 1.1090417 0.5615269 0.4849676 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 437.0550104975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000528 0.000000 0.000175 Rot= 1.000000 0.000001 -0.000011 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.935032070940E-01 A.U. after 11 cycles NFock= 10 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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.31D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=2.12D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000165994 0.000000028 -0.000047617 2 6 -0.000182691 -0.000001247 -0.000070644 3 6 -0.000183308 0.000001239 -0.000070856 4 8 -0.000206108 0.000002035 -0.000068834 5 8 -0.000204839 -0.000001999 -0.000068467 6 6 -0.000276167 -0.000001537 -0.000126724 7 1 -0.000029262 0.000001582 -0.000011654 8 6 -0.000275701 0.000001320 -0.000126501 9 1 -0.000029168 -0.000001571 -0.000011651 10 6 0.000229569 0.000000062 0.000087802 11 1 0.000018759 0.000000003 0.000007008 12 6 0.000233072 -0.000000066 0.000090551 13 1 0.000019584 0.000000033 0.000007625 14 6 0.000240490 0.000000209 0.000095466 15 1 0.000020204 0.000000739 0.000009647 16 1 0.000021319 -0.000000618 0.000007501 17 6 0.000229936 0.000000058 0.000088283 18 1 0.000019031 0.000000520 0.000006710 19 1 0.000018164 -0.000000549 0.000007379 20 6 0.000229895 -0.000000021 0.000088344 21 1 0.000018841 -0.000000033 0.000007126 22 6 0.000234478 -0.000000179 0.000091659 23 1 0.000019898 -0.000000009 0.000007846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276167 RMS 0.000105302 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 = 0.000000006 at pt 30 Maximum DWI gradient std dev = 0.003330733 at pt 143 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 16.04520 # 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 8 0 -2.262881 0.000038 0.215741 2 6 0 -1.790995 1.136355 -0.471228 3 6 0 -1.791222 -1.136338 -0.471281 4 8 0 -2.092588 -2.223247 -0.014867 5 8 0 -2.092217 2.223300 -0.014806 6 6 0 -0.996293 -0.674391 -1.653049 7 1 0 -0.528544 -1.380684 -2.339308 8 6 0 -0.996120 0.674304 -1.652992 9 1 0 -0.528146 1.380529 -2.339168 10 6 0 2.079867 -1.409044 0.735748 11 1 0 2.087927 -2.510285 0.725960 12 6 0 2.080912 1.409059 0.735994 13 1 0 2.090672 2.510293 0.727011 14 6 0 2.845409 -0.761038 -0.355196 15 1 0 3.908892 -1.125167 -0.297207 16 1 0 2.438746 -1.130786 -1.337206 17 6 0 2.842902 0.760684 -0.357218 18 1 0 3.905499 1.128313 -0.306234 19 1 0 2.429448 1.126635 -1.337858 20 6 0 1.422723 -0.723968 1.684477 21 1 0 0.865832 -1.230976 2.487034 22 6 0 1.423948 0.724301 1.685075 23 1 0 0.869057 1.231582 2.488843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409192 0.000000 3 C 1.409188 2.272693 0.000000 4 O 2.241690 3.403843 1.216761 0.000000 5 O 2.241689 1.216759 3.403841 4.446546 0.000000 6 C 2.356157 2.303705 1.497291 2.506881 3.504497 7 H 3.382690 3.379200 2.267947 2.925606 4.564765 8 C 2.356158 1.497292 2.303703 3.504496 2.506884 9 H 3.382694 2.267952 3.379198 4.564762 2.925618 10 C 4.595147 4.787423 4.064064 4.316912 5.582431 11 H 5.048918 5.456857 4.285897 4.255340 6.358393 12 C 4.596144 4.064900 4.788526 5.583506 4.317603 13 H 5.051356 4.288452 5.459205 6.360538 4.257842 14 C 5.196136 5.010969 4.653243 5.161172 5.779471 15 H 6.294440 6.134613 5.702782 6.107639 6.877884 16 H 5.078946 4.876531 4.317694 4.845104 5.790358 17 C 5.193831 4.650497 5.008673 5.777551 5.158671 18 H 6.292406 5.698889 6.132578 6.877128 6.103813 19 H 5.069600 4.308513 4.866832 5.781074 4.837209 20 C 4.032995 4.293699 3.891888 4.182466 4.891703 21 H 4.057464 4.627559 3.977502 3.999544 5.190499 22 C 4.034378 3.892980 4.295250 4.893247 4.183301 23 H 4.061124 3.980825 4.631033 5.193819 4.002613 6 7 8 9 10 6 C 0.000000 7 H 1.090225 0.000000 8 C 1.348695 2.216446 0.000000 9 H 2.216443 2.761213 1.090225 0.000000 10 C 3.963436 4.032440 4.416798 4.902912 0.000000 11 H 4.306112 4.185425 5.031139 5.601542 1.101315 12 C 4.417860 4.904019 3.964246 4.032941 2.818103 13 H 5.033513 5.603776 4.308544 4.187604 3.919362 14 C 4.055935 3.962854 4.301375 4.461314 1.481933 15 H 5.109045 4.891451 5.397720 5.489573 2.119649 16 H 3.479590 3.141888 3.893118 4.014109 2.122111 17 C 4.298609 4.458787 4.052725 3.959330 2.546471 18 H 5.393628 5.485361 5.103504 4.884019 3.294971 19 H 3.883136 4.004905 3.469644 3.132801 3.294194 20 C 4.122278 4.519907 4.352547 4.942116 1.342108 21 H 4.573574 5.025959 4.923085 5.661745 2.138362 22 C 4.353961 4.943566 4.123338 4.520601 2.425410 23 H 4.926209 5.664650 4.576488 5.028325 3.392980 11 12 13 14 15 11 H 0.000000 12 C 3.919364 0.000000 13 H 5.020580 1.101314 0.000000 14 C 2.191471 2.546464 3.527380 0.000000 15 H 2.506260 3.291097 4.191839 1.125588 0.000000 16 H 2.506541 3.298032 4.199953 1.125358 1.800822 17 C 3.527393 1.481935 2.191469 1.521725 2.167110 18 H 4.196235 2.119948 2.504210 2.166987 2.253500 19 H 4.195613 2.121816 2.508578 2.168399 2.888307 20 C 2.133584 2.425415 3.438509 2.487102 3.204538 21 H 2.496303 3.392985 4.312193 3.495403 4.125943 22 C 3.438506 1.342107 2.133583 2.896462 3.677624 23 H 4.312189 2.138357 2.496296 3.995631 4.749414 16 17 18 19 20 16 H 0.000000 17 C 2.168265 0.000000 18 H 2.884058 1.125551 0.000000 19 H 2.257440 1.125397 1.800827 0.000000 20 C 3.213778 2.896483 3.682126 3.684119 0.000000 21 H 4.136291 3.995658 4.754805 4.757417 1.100583 22 C 3.688542 2.487109 3.207278 3.211079 1.448270 23 H 4.762704 3.495407 4.128329 4.133942 2.185801 21 22 23 21 H 0.000000 22 C 2.185805 0.000000 23 H 2.462561 1.100582 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): 1.1084291 0.5570854 0.4817674 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 436.5728537257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000541 0.000000 0.000174 Rot= 1.000000 0.000001 -0.000007 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.935678604498E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.28D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=2.11D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000158728 0.000000030 -0.000043492 2 6 -0.000173199 -0.000001164 -0.000064634 3 6 -0.000173923 0.000001149 -0.000064892 4 8 -0.000195926 0.000002051 -0.000062509 5 8 -0.000194432 -0.000002017 -0.000062063 6 6 -0.000260642 -0.000001511 -0.000116374 7 1 -0.000027548 0.000001538 -0.000010588 8 6 -0.000260111 0.000001261 -0.000116118 9 1 -0.000027444 -0.000001524 -0.000010589 10 6 0.000216618 0.000000089 0.000079240 11 1 0.000017647 0.000000018 0.000006266 12 6 0.000220896 -0.000000047 0.000082836 13 1 0.000018667 0.000000033 0.000007053 14 6 0.000237865 0.000000067 0.000094325 15 1 0.000019673 0.000000964 0.000010511 16 1 0.000022071 -0.000000658 0.000007353 17 6 0.000224874 -0.000000010 0.000085432 18 1 0.000018567 0.000000675 0.000006890 19 1 0.000018064 -0.000000693 0.000006888 20 6 0.000208566 -0.000000046 0.000074229 21 1 0.000016461 0.000000002 0.000005442 22 6 0.000214270 -0.000000208 0.000078366 23 1 0.000017715 0.000000000 0.000006427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260642 RMS 0.000099311 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 = 0.000000005 at pt 43 Maximum DWI gradient std dev = 0.003428761 at pt 286 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 16.30400 # 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 8 0 -2.268674 0.000040 0.214463 2 6 0 -1.799201 1.136355 -0.474158 3 6 0 -1.799465 -1.136338 -0.474225 4 8 0 -2.099558 -2.223246 -0.016982 5 8 0 -2.099129 2.223301 -0.016903 6 6 0 -1.008426 -0.674396 -1.658604 7 1 0 -0.543170 -1.380711 -2.346533 8 6 0 -1.008224 0.674296 -1.658534 9 1 0 -0.542705 1.380536 -2.346363 10 6 0 2.090039 -1.409034 0.739402 11 1 0 2.097781 -2.510272 0.729377 12 6 0 2.091324 1.409052 0.739835 13 1 0 2.101193 2.510281 0.730927 14 6 0 2.856827 -0.761026 -0.350658 15 1 0 3.920401 -1.124643 -0.290911 16 1 0 2.451901 -1.131267 -1.333173 17 6 0 2.853623 0.760689 -0.353162 18 1 0 3.916069 1.128775 -0.302277 19 1 0 2.440070 1.126182 -1.333915 20 6 0 1.432330 -0.723971 1.687743 21 1 0 0.874663 -1.230983 2.489749 22 6 0 1.433864 0.724293 1.688566 23 1 0 0.878724 1.231567 2.492155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409190 0.000000 3 C 1.409185 2.272693 0.000000 4 O 2.241689 3.403842 1.216756 0.000000 5 O 2.241688 1.216754 3.403839 4.446547 0.000000 6 C 2.356155 2.303704 1.497293 2.506876 3.504491 7 H 3.382682 3.379204 2.267936 2.925579 4.564766 8 C 2.356156 1.497294 2.303702 3.504490 2.506879 9 H 3.382687 2.267942 3.379202 4.564762 2.925593 10 C 4.610795 4.803949 4.083564 4.334487 5.595979 11 H 5.062878 5.471093 4.304054 4.272832 6.370063 12 C 4.612040 4.084646 4.805330 5.597308 4.335383 13 H 5.065944 4.307317 5.474062 6.372751 4.276016 14 C 5.212422 5.029305 4.673027 5.178337 5.794748 15 H 6.310702 6.153010 5.722814 6.125509 6.893370 16 H 5.094984 4.894066 4.337272 4.862155 5.804960 17 C 5.209483 4.669533 5.026390 5.792313 5.175138 18 H 6.308099 5.717860 6.150418 6.892402 6.120624 19 H 5.083103 4.325587 4.881774 5.793203 4.852063 20 C 4.048726 4.310153 3.910071 4.198589 4.905449 21 H 4.070985 4.640968 3.993127 4.014260 5.201809 22 C 4.050470 3.911506 4.312079 4.907336 4.199725 23 H 4.075617 3.997420 4.645329 5.205926 4.018273 6 7 8 9 10 6 C 0.000000 7 H 1.090226 0.000000 8 C 1.348691 2.216455 0.000000 9 H 2.216451 2.761247 1.090226 0.000000 10 C 3.986303 4.056795 4.437296 4.922905 0.000000 11 H 4.326825 4.208533 5.048847 5.618784 1.101310 12 C 4.438661 4.924328 3.987385 4.057529 2.818087 13 H 5.051906 5.621675 4.329993 4.211441 3.919341 14 C 4.081471 3.990928 4.325426 4.486195 1.481928 15 H 5.134846 4.920835 5.421984 5.515444 2.119587 16 H 3.505495 3.171682 3.916424 4.037743 2.122184 17 C 4.321929 4.483004 4.077416 3.986491 2.546459 18 H 5.416798 5.510110 5.127831 4.911450 3.295445 19 H 3.903797 4.026118 3.492894 3.160173 3.293704 20 C 4.142196 4.539746 4.371387 4.960214 1.342104 21 H 4.589624 5.042053 4.937976 5.675998 2.138354 22 C 4.373174 4.962028 4.143594 4.540719 2.425399 23 H 4.941946 5.679673 4.593402 5.045187 3.392964 11 12 13 14 15 11 H 0.000000 12 C 3.919343 0.000000 13 H 5.020554 1.101309 0.000000 14 C 2.191458 2.546451 3.527359 0.000000 15 H 2.506571 3.290527 4.191222 1.125600 0.000000 16 H 2.506225 3.298575 4.200521 1.125335 1.800790 17 C 3.527374 1.481930 2.191455 1.521720 2.167110 18 H 4.196802 2.119964 2.503966 2.166953 2.253451 19 H 4.195013 2.121810 2.508812 2.168418 2.888849 20 C 2.133580 2.425405 3.438497 2.487096 3.204077 21 H 2.496299 3.392971 4.312179 3.495390 4.125518 22 C 3.438493 1.342103 2.133578 2.896451 3.676922 23 H 4.312174 2.138347 2.496291 3.995611 4.748576 16 17 18 19 20 16 H 0.000000 17 C 2.168248 0.000000 18 H 2.883458 1.125553 0.000000 19 H 2.257481 1.125383 1.800794 0.000000 20 C 3.214242 2.896478 3.682636 3.683615 0.000000 21 H 4.136708 3.995646 4.755420 4.756799 1.100576 22 C 3.689228 2.487105 3.207554 3.210818 1.448264 23 H 4.763507 3.495395 4.128545 4.133729 2.185792 21 22 23 21 H 0.000000 22 C 2.185796 0.000000 23 H 2.462554 1.100574 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): 1.1079133 0.5526911 0.4785745 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 436.0953491223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000553 0.000000 0.000172 Rot= 1.000000 0.000001 -0.000002 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.936288921072E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.25D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.11D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000151740 0.000000025 -0.000039621 2 6 -0.000164215 -0.000001086 -0.000059068 3 6 -0.000165062 0.000001071 -0.000059372 4 8 -0.000186304 0.000002054 -0.000056690 5 8 -0.000184545 -0.000002028 -0.000056150 6 6 -0.000246074 -0.000001487 -0.000106832 7 1 -0.000025937 0.000001494 -0.000009612 8 6 -0.000245460 0.000001198 -0.000106534 9 1 -0.000025824 -0.000001474 -0.000009616 10 6 0.000204267 0.000000276 0.000071160 11 1 0.000016566 0.000000054 0.000005544 12 6 0.000209537 -0.000000160 0.000075940 13 1 0.000017836 0.000000021 0.000006558 14 6 0.000235389 -0.000000220 0.000093486 15 1 0.000018898 0.000001303 0.000011397 16 1 0.000022953 -0.000000667 0.000007491 17 6 0.000219270 -0.000000096 0.000082370 18 1 0.000018001 0.000000856 0.000006895 19 1 0.000017803 -0.000000889 0.000006475 20 6 0.000188698 -0.000000167 0.000061054 21 1 0.000014307 0.000000088 0.000003756 22 6 0.000195844 -0.000000162 0.000066258 23 1 0.000015792 -0.000000006 0.000005113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246074 RMS 0.000093760 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 = 0.000000005 at pt 32 Maximum DWI gradient std dev = 0.003567586 at pt 286 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 16.56279 # 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 8 0 -2.274536 0.000042 0.213247 2 6 0 -1.807433 1.136354 -0.476986 3 6 0 -1.807742 -1.136339 -0.477070 4 8 0 -2.106573 -2.223245 -0.019007 5 8 0 -2.106071 2.223302 -0.018903 6 6 0 -1.020541 -0.674402 -1.664007 7 1 0 -0.557740 -1.380738 -2.353570 8 6 0 -1.020303 0.674287 -1.663921 9 1 0 -0.557194 1.380540 -2.353364 10 6 0 2.100174 -1.409025 0.742875 11 1 0 2.107543 -2.510258 0.732572 12 6 0 2.101785 1.409046 0.743558 13 1 0 2.111849 2.510270 0.734788 14 6 0 2.868784 -0.761012 -0.345892 15 1 0 3.932458 -1.123963 -0.283680 16 1 0 2.466261 -1.131894 -1.329126 17 6 0 2.864662 0.760695 -0.349037 18 1 0 3.926895 1.129396 -0.298147 19 1 0 2.451079 1.125572 -1.329994 20 6 0 1.441505 -0.723975 1.690556 21 1 0 0.882661 -1.230991 2.491731 22 6 0 1.443452 0.724283 1.691677 23 1 0 0.887834 1.231549 2.494932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409188 0.000000 3 C 1.409183 2.272694 0.000000 4 O 2.241686 3.403841 1.216752 0.000000 5 O 2.241686 1.216750 3.403837 4.446546 0.000000 6 C 2.356153 2.303704 1.497295 2.506872 3.504487 7 H 3.382675 3.379209 2.267926 2.925557 4.564768 8 C 2.356155 1.497296 2.303702 3.504485 2.506875 9 H 3.382680 2.267932 3.379205 4.564763 2.925573 10 C 4.626453 4.820416 4.102979 4.352027 5.609510 11 H 5.076802 5.485239 4.322077 4.290224 6.381681 12 C 4.628034 4.104397 4.822169 5.611177 4.353207 13 H 5.080710 4.326293 5.489040 6.385096 4.294328 14 C 5.229300 5.048187 4.693397 5.196071 5.810528 15 H 6.327487 6.171933 5.743471 6.143970 6.909278 16 H 5.112274 4.912795 4.358110 4.880396 5.820674 17 C 5.225525 4.688919 5.044452 5.807408 5.191955 18 H 6.324136 5.737120 6.168600 6.908028 6.137694 19 H 5.097042 4.343116 4.897068 5.805639 4.867400 20 C 4.063939 4.326044 3.927627 4.214175 4.918738 21 H 4.083482 4.653409 4.007619 4.027889 5.212288 22 C 4.066167 3.929524 4.328469 4.921081 4.215716 23 H 4.089411 4.013207 4.658951 5.217467 4.033164 6 7 8 9 10 6 C 0.000000 7 H 1.090226 0.000000 8 C 1.348688 2.216463 0.000000 9 H 2.216458 2.761278 1.090227 0.000000 10 C 4.008942 4.080843 4.457604 4.942669 0.000000 11 H 4.347283 4.231291 5.066353 5.635790 1.101306 12 C 4.459376 4.944509 4.010394 4.081900 2.818071 13 H 5.070327 5.639557 4.351439 4.235182 3.919320 14 C 4.107527 4.019440 4.349975 4.511487 1.481923 15 H 5.161357 4.950985 5.446890 5.541940 2.119515 16 H 3.532595 3.202497 3.940876 4.062347 2.122266 17 C 4.345509 4.507408 4.102358 4.013805 2.546448 18 H 5.440255 5.535114 5.152400 4.939032 3.296091 19 H 3.924743 4.047504 3.516484 3.187789 3.293039 20 C 4.161395 4.558867 4.389550 4.977656 1.342102 21 H 4.604576 5.057086 4.951848 5.689307 2.138347 22 C 4.391832 4.979950 4.163248 4.560221 2.425389 23 H 4.956946 5.694005 4.609511 5.061252 3.392948 11 12 13 14 15 11 H 0.000000 12 C 3.919323 0.000000 13 H 5.020530 1.101305 0.000000 14 C 2.191446 2.546437 3.527337 0.000000 15 H 2.506970 3.289790 4.190411 1.125614 0.000000 16 H 2.505827 3.299278 4.201274 1.125313 1.800765 17 C 3.527356 1.481925 2.191441 1.521716 2.167117 18 H 4.197559 2.119995 2.503629 2.166915 2.253412 19 H 4.194217 2.121787 2.509141 2.168441 2.889579 20 C 2.133576 2.425397 3.438486 2.487090 3.203505 21 H 2.496297 3.392958 4.312167 3.495378 4.125000 22 C 3.438481 1.342099 2.133574 2.896439 3.676030 23 H 4.312159 2.138338 2.496286 3.995590 4.747510 16 17 18 19 20 16 H 0.000000 17 C 2.168223 0.000000 18 H 2.882673 1.125552 0.000000 19 H 2.257517 1.125373 1.800765 0.000000 20 C 3.214810 2.896473 3.683352 3.682904 0.000000 21 H 4.137216 3.995635 4.756280 4.755933 1.100570 22 C 3.690092 2.487102 3.207959 3.210426 1.448259 23 H 4.764526 3.495384 4.128875 4.133403 2.185782 21 22 23 21 H 0.000000 22 C 2.185788 0.000000 23 H 2.462547 1.100567 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): 1.1074940 0.5483482 0.4753930 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 435.6229896405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000565 0.000000 0.000170 Rot= 1.000000 0.000002 0.000002 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.936865778164E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.10D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000145062 0.000000017 -0.000036026 2 6 -0.000155696 -0.000001007 -0.000053923 3 6 -0.000156686 0.000000993 -0.000054274 4 8 -0.000177236 0.000002048 -0.000051360 5 8 -0.000175167 -0.000002032 -0.000050702 6 6 -0.000232328 -0.000001461 -0.000098007 7 1 -0.000024415 0.000001447 -0.000008716 8 6 -0.000231619 0.000001130 -0.000097657 9 1 -0.000024293 -0.000001421 -0.000008724 10 6 0.000192464 0.000000634 0.000063464 11 1 0.000015505 0.000000112 0.000004828 12 6 0.000198982 -0.000000403 0.000069882 13 1 0.000017097 -0.000000008 0.000006150 14 6 0.000233135 -0.000000684 0.000092982 15 1 0.000017780 0.000001802 0.000012328 16 1 0.000024034 -0.000000622 0.000008016 17 6 0.000212957 -0.000000238 0.000078959 18 1 0.000017322 0.000001072 0.000006682 19 1 0.000017343 -0.000001159 0.000006126 20 6 0.000170160 -0.000000395 0.000048706 21 1 0.000012377 0.000000237 0.000002030 22 6 0.000179215 -0.000000041 0.000055317 23 1 0.000014131 -0.000000022 0.000003920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233135 RMS 0.000088614 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 = 0.000000004 at pt 34 Maximum DWI gradient std dev = 0.004036204 at pt 68 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 16.82159 # 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 8 0 -2.280459 0.000045 0.212095 2 6 0 -1.815680 1.136353 -0.479709 3 6 0 -1.816045 -1.136341 -0.479814 4 8 0 -2.113627 -2.223243 -0.020940 5 8 0 -2.113036 2.223301 -0.020806 6 6 0 -1.032620 -0.674409 -1.669251 7 1 0 -0.572233 -1.380767 -2.360409 8 6 0 -1.032340 0.674276 -1.669147 9 1 0 -0.571589 1.380539 -2.360158 10 6 0 2.110246 -1.409015 0.746152 11 1 0 2.117159 -2.510244 0.735510 12 6 0 2.112298 1.409040 0.747172 13 1 0 2.122674 2.510258 0.738625 14 6 0 2.881304 -0.760994 -0.340872 15 1 0 3.945097 -1.123068 -0.275383 16 1 0 2.481957 -1.132719 -1.325058 17 6 0 2.875962 0.760703 -0.344875 18 1 0 3.937904 1.130230 -0.293994 19 1 0 2.462305 1.124748 -1.326103 20 6 0 1.450220 -0.723980 1.692896 21 1 0 0.889768 -1.231001 2.492937 22 6 0 1.452723 0.724272 1.694420 23 1 0 0.896434 1.231527 2.497207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409187 0.000000 3 C 1.409181 2.272695 0.000000 4 O 2.241683 3.403840 1.216748 0.000000 5 O 2.241683 1.216745 3.403835 4.446544 0.000000 6 C 2.356152 2.303705 1.497297 2.506869 3.504483 7 H 3.382669 3.379214 2.267917 2.925538 4.564770 8 C 2.356153 1.497298 2.303701 3.504480 2.506873 9 H 3.382675 2.267924 3.379209 4.564764 2.925556 10 C 4.642085 4.836789 4.122269 4.369496 5.622993 11 H 5.090634 5.499241 4.339899 4.307451 6.393201 12 C 4.644124 4.124149 4.839043 5.625114 4.371071 13 H 5.095683 4.345410 5.504161 6.397594 4.312808 14 C 5.246785 5.067629 4.714369 5.214389 5.826826 15 H 6.344806 6.191388 5.764784 6.163056 6.925603 16 H 5.130945 4.932848 4.380328 4.899934 5.837629 17 C 5.241897 4.708587 5.062797 5.822788 5.209061 18 H 6.340464 5.756584 6.187068 6.923970 6.154942 19 H 5.111245 4.360926 4.912536 5.818216 4.883070 20 C 4.078596 4.341331 3.944515 4.229187 4.931534 21 H 4.094881 4.664808 4.020899 4.040359 5.221871 22 C 4.081476 3.947038 4.344424 4.934486 4.231280 23 H 4.102552 4.028231 4.671937 5.228476 4.047334 6 7 8 9 10 6 C 0.000000 7 H 1.090227 0.000000 8 C 1.348685 2.216471 0.000000 9 H 2.216465 2.761306 1.090228 0.000000 10 C 4.031305 4.104535 4.477679 4.962158 0.000000 11 H 4.367411 4.253618 5.083590 5.652497 1.101302 12 C 4.479997 4.964553 4.033264 4.106040 2.818056 13 H 5.088797 5.657438 4.372906 4.258847 3.919300 14 C 4.134113 4.048402 4.375034 4.537196 1.481919 15 H 5.188625 4.981969 5.472467 5.569092 2.119429 16 H 3.561007 3.234433 3.966599 4.088037 2.122362 17 C 4.369271 4.531921 4.127467 4.041184 2.546436 18 H 5.463897 5.560262 5.177090 4.966610 3.296969 19 H 3.945785 4.068884 3.540219 3.215465 3.292133 20 C 4.179830 4.577222 4.406988 4.994393 1.342099 21 H 4.618352 5.070980 4.964626 5.701599 2.138343 22 C 4.409935 4.997326 4.182298 4.579097 2.425378 23 H 4.971239 5.707670 4.624846 5.076544 3.392933 11 12 13 14 15 11 H 0.000000 12 C 3.919304 0.000000 13 H 5.020506 1.101301 0.000000 14 C 2.191435 2.546421 3.527312 0.000000 15 H 2.507492 3.288820 4.189331 1.125630 0.000000 16 H 2.505313 3.300201 4.202280 1.125291 1.800747 17 C 3.527337 1.481921 2.191429 1.521712 2.167135 18 H 4.198576 2.120047 2.503167 2.166871 2.253386 19 H 4.193153 2.121744 2.509600 2.168470 2.890564 20 C 2.133573 2.425389 3.438477 2.487084 3.202781 21 H 2.496297 3.392946 4.312155 3.495368 4.124352 22 C 3.438470 1.342096 2.133570 2.896424 3.674876 23 H 4.312145 2.138331 2.496283 3.995566 4.746127 16 17 18 19 20 16 H 0.000000 17 C 2.168190 0.000000 18 H 2.881634 1.125549 0.000000 19 H 2.257553 1.125365 1.800742 0.000000 20 C 3.215524 2.896469 3.684345 3.681910 0.000000 21 H 4.137851 3.995625 4.757471 4.754733 1.100564 22 C 3.691204 2.487098 3.208538 3.209859 1.448255 23 H 4.765843 3.495374 4.129359 4.132923 2.185773 21 22 23 21 H 0.000000 22 C 2.185781 0.000000 23 H 2.462540 1.100561 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): 1.1071708 0.5440612 0.4722273 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 435.1562926737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000576 0.000000 0.000168 Rot= 1.000000 0.000002 0.000006 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.937411699122E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.19D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=2.09D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000138721 0.000000013 -0.000032713 2 6 -0.000147609 -0.000000936 -0.000049145 3 6 -0.000148767 0.000000914 -0.000049574 4 8 -0.000168709 0.000002027 -0.000046508 5 8 -0.000166286 -0.000002024 -0.000045715 6 6 -0.000219284 -0.000001430 -0.000089820 7 1 -0.000022966 0.000001394 -0.000007892 8 6 -0.000218464 0.000001055 -0.000089410 9 1 -0.000022836 -0.000001360 -0.000007909 10 6 0.000181121 0.000001175 0.000055971 11 1 0.000014450 0.000000206 0.000004097 12 6 0.000189230 -0.000000766 0.000064688 13 1 0.000016463 -0.000000060 0.000005840 14 6 0.000231254 -0.000001394 0.000092880 15 1 0.000016161 0.000002538 0.000013340 16 1 0.000025423 -0.000000481 0.000009084 17 6 0.000205762 -0.000000512 0.000075004 18 1 0.000016505 0.000001331 0.000006202 19 1 0.000016636 -0.000001534 0.000005839 20 6 0.000152833 -0.000000721 0.000037083 21 1 0.000010667 0.000000466 0.000000219 22 6 0.000164402 0.000000137 0.000045566 23 1 0.000012737 -0.000000040 0.000002875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231254 RMS 0.000083839 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 = 0.000000004 at pt 8 Maximum DWI gradient std dev = 0.005304191 at pt 69 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 17.08038 # 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 8 0 -2.286439 0.000047 0.211006 2 6 0 -1.823930 1.136352 -0.482323 3 6 0 -1.824364 -1.136344 -0.482455 4 8 0 -2.120716 -2.223240 -0.022783 5 8 0 -2.120015 2.223301 -0.022610 6 6 0 -1.044644 -0.674419 -1.674329 7 1 0 -0.586621 -1.380796 -2.367038 8 6 0 -1.044311 0.674264 -1.674201 9 1 0 -0.585858 1.380535 -2.366734 10 6 0 2.120216 -1.409005 0.749211 11 1 0 2.126555 -2.510229 0.738141 12 6 0 2.122875 1.409034 0.750692 13 1 0 2.133717 2.510247 0.742480 14 6 0 2.894419 -0.760972 -0.335565 15 1 0 3.958361 -1.121875 -0.265834 16 1 0 2.499172 -1.133819 -1.320955 17 6 0 2.887442 0.760711 -0.340726 18 1 0 3.948998 1.131354 -0.290033 19 1 0 2.473509 1.123627 -1.322252 20 6 0 1.458441 -0.723986 1.694742 21 1 0 0.895911 -1.231011 2.493315 22 6 0 1.461700 0.724260 1.696814 23 1 0 0.904596 1.231501 2.499037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409187 0.000000 3 C 1.409179 2.272696 0.000000 4 O 2.241680 3.403839 1.216744 0.000000 5 O 2.241680 1.216741 3.403832 4.446541 0.000000 6 C 2.356151 2.303706 1.497298 2.506867 3.504480 7 H 3.382664 3.379219 2.267910 2.925523 4.564773 8 C 2.356152 1.497299 2.303701 3.504476 2.506872 9 H 3.382671 2.267918 3.379213 4.564765 2.925544 10 C 4.657649 4.853021 4.141384 4.386851 5.636391 11 H 5.104299 5.513023 4.357428 4.324428 6.404561 12 C 4.660317 4.143906 4.855955 5.639127 4.388980 13 H 5.110904 4.364711 5.519465 6.410283 4.331505 14 C 5.264901 5.087652 4.735968 5.233320 5.843661 15 H 6.362673 6.211389 5.786799 6.182819 6.942335 16 H 5.151178 4.954412 4.404095 4.920920 5.856009 17 C 5.258523 4.728445 5.081341 5.838382 5.226375 18 H 6.357009 5.776132 6.205738 6.940184 6.172259 19 H 5.125467 4.378770 4.927924 5.830698 4.898858 20 C 4.092654 4.355965 3.960686 4.243585 4.943798 21 H 4.105093 4.675080 4.032873 4.051581 5.230483 22 C 4.096419 3.964066 4.359963 4.947572 4.246436 23 H 4.115127 4.042576 4.684358 5.239020 4.060867 6 7 8 9 10 6 C 0.000000 7 H 1.090229 0.000000 8 C 1.348683 2.216478 0.000000 9 H 2.216471 2.761331 1.090229 0.000000 10 C 4.053332 4.127805 4.497462 4.981313 0.000000 11 H 4.387107 4.275404 5.100468 5.668816 1.101298 12 C 4.500521 4.984453 4.055991 4.129939 2.818041 13 H 5.107352 5.675347 4.394433 4.282470 3.919281 14 C 4.161249 4.077831 4.400619 4.563336 1.481916 15 H 5.216716 5.013877 5.498758 5.596942 2.119324 16 H 3.590899 3.267631 3.993773 4.114978 2.122480 17 C 4.393108 4.556436 4.152627 4.068502 2.546422 18 H 5.487581 5.585400 5.201729 4.993966 3.298165 19 H 3.966651 4.090001 3.563825 3.242942 3.290896 20 C 4.197443 4.594751 4.423646 5.010365 1.342098 21 H 4.630854 5.083637 4.976215 5.712783 2.138341 22 C 4.427490 5.014157 4.200753 4.597348 2.425368 23 H 4.984882 5.720709 4.639468 5.091109 3.392918 11 12 13 14 15 11 H 0.000000 12 C 3.919285 0.000000 13 H 5.020483 1.101296 0.000000 14 C 2.191428 2.546402 3.527283 0.000000 15 H 2.508187 3.287527 4.187879 1.125649 0.000000 16 H 2.504640 3.301428 4.203634 1.125268 1.800737 17 C 3.527315 1.481918 2.191418 1.521708 2.167166 18 H 4.199948 2.120127 2.502534 2.166820 2.253379 19 H 4.191718 2.121674 2.510238 2.168509 2.891899 20 C 2.133571 2.425383 3.438469 2.487076 3.201840 21 H 2.496301 3.392936 4.312145 3.495358 4.123519 22 C 3.438459 1.342094 2.133568 2.896405 3.673353 23 H 4.312132 2.138324 2.496281 3.995537 4.744299 16 17 18 19 20 16 H 0.000000 17 C 2.168144 0.000000 18 H 2.880244 1.125543 0.000000 19 H 2.257592 1.125363 1.800723 0.000000 20 C 3.216445 2.896464 3.685715 3.680529 0.000000 21 H 4.138665 3.995615 4.759111 4.753071 1.100559 22 C 3.692660 2.487095 3.209352 3.209051 1.448251 23 H 4.767573 3.495365 4.130051 4.132236 2.185764 21 22 23 21 H 0.000000 22 C 2.185775 0.000000 23 H 2.462534 1.100554 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): 1.1069430 0.5398348 0.4690822 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 434.6958314947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000586 0.000000 0.000165 Rot= 1.000000 0.000003 0.000010 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.937929028029E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.16D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=2.08D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000132744 0.000000002 -0.000029678 2 6 -0.000139913 -0.000000861 -0.000044732 3 6 -0.000141268 0.000000839 -0.000045244 4 8 -0.000160723 0.000001988 -0.000042117 5 8 -0.000157888 -0.000002005 -0.000041151 6 6 -0.000206842 -0.000001395 -0.000082200 7 1 -0.000021578 0.000001335 -0.000007138 8 6 -0.000205896 0.000000973 -0.000081721 9 1 -0.000021439 -0.000001291 -0.000007161 10 6 0.000170192 0.000001912 0.000048450 11 1 0.000013379 0.000000353 0.000003321 12 6 0.000180324 -0.000001227 0.000060402 13 1 0.000015945 -0.000000148 0.000005643 14 6 0.000230004 -0.000002428 0.000093248 15 1 0.000013769 0.000003639 0.000014477 16 1 0.000027293 -0.000000170 0.000010972 17 6 0.000197493 -0.000001021 0.000070228 18 1 0.000015483 0.000001622 0.000005375 19 1 0.000015633 -0.000002076 0.000005647 20 6 0.000136530 -0.000001137 0.000026054 21 1 0.000009179 0.000000811 -0.000001742 22 6 0.000151461 0.000000338 0.000037051 23 1 0.000011607 -0.000000051 0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230004 RMS 0.000079414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 8 Maximum DWI gradient std dev = 0.007948551 at pt 70 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 17.33917 # 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 8 0 -2.292469 0.000050 0.209978 2 6 0 -1.832168 1.136351 -0.484825 3 6 0 -1.832687 -1.136347 -0.484992 4 8 0 -2.127835 -2.223237 -0.024539 5 8 0 -2.126998 2.223299 -0.024315 6 6 0 -1.056584 -0.674431 -1.679230 7 1 0 -0.600870 -1.380827 -2.373443 8 6 0 -1.056188 0.674250 -1.679072 9 1 0 -0.599963 1.380526 -2.373071 10 6 0 2.130037 -1.408993 0.752023 11 1 0 2.135628 -2.510212 0.740394 12 6 0 2.133535 1.409030 0.754139 13 1 0 2.145053 2.510235 0.746414 14 6 0 2.908177 -0.760943 -0.329918 15 1 0 3.972311 -1.120266 -0.254775 16 1 0 2.518165 -1.135299 -1.316796 17 6 0 2.898992 0.760718 -0.336658 18 1 0 3.960035 1.132876 -0.286572 19 1 0 2.484347 1.122092 -1.318456 20 6 0 1.466126 -0.723994 1.696069 21 1 0 0.900996 -1.231022 2.492796 22 6 0 1.470418 0.724245 1.698891 23 1 0 0.912435 1.231469 2.500505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409188 0.000000 3 C 1.409177 2.272698 0.000000 4 O 2.241675 3.403838 1.216741 0.000000 5 O 2.241676 1.216737 3.403830 4.446535 0.000000 6 C 2.356150 2.303707 1.497299 2.506866 3.504478 7 H 3.382660 3.379224 2.267904 2.925512 4.564777 8 C 2.356151 1.497300 2.303701 3.504473 2.506872 9 H 3.382667 2.267912 3.379216 4.564767 2.925536 10 C 4.673091 4.869049 4.160255 4.404033 5.649654 11 H 5.117695 5.526481 4.374539 4.341036 6.415675 12 C 4.676628 4.163675 4.872915 5.653227 4.406945 13 H 5.126441 4.384267 5.535009 6.423215 4.350492 14 C 5.283685 5.108287 4.758231 5.252902 5.861065 15 H 6.381111 6.231952 5.809583 6.203332 6.959462 16 H 5.173225 4.977747 4.429651 4.943566 5.876072 17 C 5.275292 4.748361 5.099965 5.854092 5.243785 18 H 6.373670 5.795596 6.224497 6.956602 6.189489 19 H 5.139364 4.396300 4.942872 5.842745 4.914465 20 C 4.106062 4.369889 3.976082 4.257320 4.955482 21 H 4.114003 4.684109 4.043415 4.061439 5.238028 22 C 4.111039 3.980643 4.375116 4.960371 4.261221 23 H 4.127265 4.056364 4.696321 5.249198 4.073892 6 7 8 9 10 6 C 0.000000 7 H 1.090230 0.000000 8 C 1.348681 2.216485 0.000000 9 H 2.216476 2.761353 1.090231 0.000000 10 C 4.074938 4.150564 4.516874 5.000053 0.000000 11 H 4.406233 4.296500 5.116864 5.684625 1.101294 12 C 4.520946 5.004202 4.078571 4.153585 2.818026 13 H 5.126044 5.693326 4.416080 4.306105 3.919261 14 C 4.188969 4.107756 4.426758 4.589925 1.481914 15 H 5.245725 5.046844 5.525822 5.625551 2.119194 16 H 3.622511 3.302297 4.022649 4.143406 2.122631 17 C 4.416870 4.580802 4.177679 4.095586 2.546403 18 H 5.511109 5.610311 5.226077 5.020795 3.299799 19 H 3.986959 4.110494 3.586919 3.269857 3.289196 20 C 4.214162 4.611380 4.439451 5.025498 1.342097 21 H 4.641951 5.094931 4.986493 5.722738 2.138342 22 C 4.444517 5.030453 4.218633 4.614982 2.425358 23 H 4.997967 5.733197 4.653475 5.105028 3.392902 11 12 13 14 15 11 H 0.000000 12 C 3.919267 0.000000 13 H 5.020459 1.101292 0.000000 14 C 2.191425 2.546377 3.527245 0.000000 15 H 2.509127 3.285779 4.185904 1.125673 0.000000 16 H 2.503747 3.303078 4.205469 1.125246 1.800737 17 C 3.527287 1.481915 2.191410 1.521704 2.167215 18 H 4.201810 2.120246 2.501667 2.166757 2.253399 19 H 4.189761 2.121569 2.511125 2.168562 2.893721 20 C 2.133570 2.425378 3.438462 2.487067 3.200592 21 H 2.496308 3.392927 4.312138 3.495349 4.122425 22 C 3.438449 1.342092 2.133566 2.896378 3.671308 23 H 4.312119 2.138319 2.496282 3.995496 4.741842 16 17 18 19 20 16 H 0.000000 17 C 2.168082 0.000000 18 H 2.878362 1.125532 0.000000 19 H 2.257645 1.125366 1.800710 0.000000 20 C 3.217656 2.896456 3.687603 3.678610 0.000000 21 H 4.139732 3.995601 4.761367 4.750767 1.100556 22 C 3.694597 2.487090 3.210489 3.207915 1.448248 23 H 4.769879 3.495356 4.131027 4.131263 2.185755 21 22 23 21 H 0.000000 22 C 2.185771 0.000000 23 H 2.462530 1.100548 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): 1.1068102 0.5356747 0.4659629 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 434.2423165903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000595 -0.000001 0.000163 Rot= 1.000000 0.000004 0.000014 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.938420032501E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.13D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.08D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000127147 -0.000000013 -0.000026919 2 6 -0.000132589 -0.000000792 -0.000040638 3 6 -0.000134173 0.000000762 -0.000041264 4 8 -0.000153262 0.000001926 -0.000038168 5 8 -0.000149955 -0.000001964 -0.000036995 6 6 -0.000194920 -0.000001350 -0.000075094 7 1 -0.000020236 0.000001269 -0.000006447 8 6 -0.000193825 0.000000883 -0.000074532 9 1 -0.000020095 -0.000001212 -0.000006480 10 6 0.000159654 0.000002850 0.000040546 11 1 0.000012269 0.000000587 0.000002456 12 6 0.000172381 -0.000001755 0.000057084 13 1 0.000015568 -0.000000301 0.000005587 14 6 0.000229814 -0.000003909 0.000094177 15 1 0.000010122 0.000005317 0.000015779 16 1 0.000029915 0.000000466 0.000014163 17 6 0.000187937 -0.000001926 0.000064206 18 1 0.000014082 0.000001898 0.000004092 19 1 0.000014302 -0.000002908 0.000005669 20 6 0.000121021 -0.000001594 0.000015468 21 1 0.000007920 0.000001320 -0.000003950 22 6 0.000140465 0.000000488 0.000029863 23 1 0.000010750 -0.000000043 0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229814 RMS 0.000075339 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 = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.012851540 at pt 106 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 17.59795 # 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 8 0 -2.298543 0.000052 0.209009 2 6 0 -1.840374 1.136350 -0.487211 3 6 0 -1.840996 -1.136350 -0.487421 4 8 0 -2.134975 -2.223233 -0.026211 5 8 0 -2.133972 2.223296 -0.025922 6 6 0 -1.068404 -0.674445 -1.683938 7 1 0 -0.614930 -1.380859 -2.379601 8 6 0 -1.067930 0.674234 -1.683743 9 1 0 -0.613848 1.380513 -2.379148 10 6 0 2.139637 -1.408981 0.754547 11 1 0 2.144230 -2.510192 0.742169 12 6 0 2.144303 1.409026 0.757544 13 1 0 2.156787 2.510221 0.750515 14 6 0 2.922643 -0.760904 -0.323863 15 1 0 3.987029 -1.118070 -0.241840 16 1 0 2.539299 -1.137306 -1.312546 17 6 0 2.910452 0.760722 -0.332770 18 1 0 3.970814 1.134944 -0.284048 19 1 0 2.494335 1.119975 -1.314736 20 6 0 1.473217 -0.724002 1.696839 21 1 0 0.904889 -1.231031 2.491283 22 6 0 1.478931 0.724228 1.700697 23 1 0 0.920110 1.231428 2.501734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409189 0.000000 3 C 1.409175 2.272700 0.000000 4 O 2.241669 3.403837 1.216738 0.000000 5 O 2.241671 1.216733 3.403827 4.446529 0.000000 6 C 2.356149 2.303709 1.497301 2.506866 3.504477 7 H 3.382657 3.379230 2.267899 2.925504 4.564781 8 C 2.356150 1.497302 2.303700 3.504471 2.506873 9 H 3.382665 2.267908 3.379219 4.564769 2.925531 10 C 4.688329 4.884789 4.178785 4.420961 5.662712 11 H 5.130675 5.539469 4.391054 4.357103 6.426421 12 C 4.693078 4.183469 4.889937 5.667433 4.424985 13 H 5.142387 4.404178 5.550876 6.436467 4.369873 14 C 5.303187 5.129580 4.781209 5.273187 5.879080 15 H 6.400147 6.253098 5.833225 6.224694 6.976962 16 H 5.197444 5.003221 4.457332 4.968171 5.898178 17 C 5.292049 4.768155 5.118501 5.869779 5.261131 18 H 6.390299 5.814739 6.243178 6.973126 6.206413 19 H 5.152447 4.413023 4.956869 5.853875 4.929461 20 C 4.118746 4.383020 3.990617 4.270321 4.966517 21 H 4.121447 4.691736 4.052348 4.069768 5.244366 22 C 4.125394 3.996820 4.389934 4.972932 4.275686 23 H 4.139155 4.069779 4.707985 5.259157 4.086596 6 7 8 9 10 6 C 0.000000 7 H 1.090232 0.000000 8 C 1.348679 2.216491 0.000000 9 H 2.216481 2.761372 1.090232 0.000000 10 C 4.096007 4.172687 4.535805 5.018266 0.000000 11 H 4.424588 4.316689 5.132601 5.699754 1.101290 12 C 4.541274 5.023793 4.101004 4.176966 2.818013 13 H 5.144950 5.711440 4.437934 4.329832 3.919242 14 C 4.217314 4.138216 4.453489 4.616994 1.481914 15 H 5.275779 5.081054 5.553741 5.655004 2.119027 16 H 3.656185 3.338725 4.053586 4.173654 2.122831 17 C 4.440344 4.604803 4.202396 4.122196 2.546375 18 H 5.534193 5.634683 5.249794 5.046670 3.302036 19 H 4.006165 4.129847 3.608958 3.295703 3.286847 20 C 4.229887 4.627005 4.454304 5.039691 1.342097 21 H 4.651467 5.104686 4.995288 5.731302 2.138346 22 C 4.461049 5.046234 4.235969 4.632016 2.425348 23 H 5.010628 5.745244 4.667011 5.118424 3.392885 11 12 13 14 15 11 H 0.000000 12 C 3.919249 0.000000 13 H 5.020436 1.101288 0.000000 14 C 2.191428 2.546341 3.527192 0.000000 15 H 2.510416 3.283386 4.183186 1.125705 0.000000 16 H 2.502548 3.305314 4.207967 1.125223 1.800751 17 C 3.527247 1.481913 2.191407 1.521701 2.167290 18 H 4.204349 2.120420 2.500481 2.166677 2.253467 19 H 4.187069 2.121418 2.512366 2.168637 2.896219 20 C 2.133572 2.425375 3.438459 2.487053 3.198909 21 H 2.496322 3.392920 4.312133 3.495339 4.120960 22 C 3.438441 1.342091 2.133567 2.896336 3.668524 23 H 4.312107 2.138314 2.496287 3.995438 4.738494 16 17 18 19 20 16 H 0.000000 17 C 2.168001 0.000000 18 H 2.875789 1.125514 0.000000 19 H 2.257730 1.125377 1.800703 0.000000 20 C 3.219277 2.896440 3.690201 3.675938 0.000000 21 H 4.141159 3.995578 4.764473 4.747563 1.100553 22 C 3.697205 2.487081 3.212069 3.206322 1.448247 23 H 4.772987 3.495345 4.132395 4.129897 2.185748 21 22 23 21 H 0.000000 22 C 2.185769 0.000000 23 H 2.462529 1.100542 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): 1.1067724 0.5315892 0.4628771 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 433.7967681933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000603 -0.000001 0.000161 Rot= 1.000000 0.000006 0.000018 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.938887088203E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.11D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.11D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.07D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000121949 -0.000000035 -0.000024423 2 6 -0.000125620 -0.000000719 -0.000036845 3 6 -0.000127465 0.000000687 -0.000037597 4 8 -0.000146325 0.000001834 -0.000034656 5 8 -0.000142470 -0.000001902 -0.000033216 6 6 -0.000183455 -0.000001292 -0.000068462 7 1 -0.000018936 0.000001192 -0.000005819 8 6 -0.000182189 0.000000788 -0.000067798 9 1 -0.000018794 -0.000001121 -0.000005862 10 6 0.000149563 0.000004020 0.000031725 11 1 0.000011101 0.000000977 0.000001442 12 6 0.000165607 -0.000002308 0.000054764 13 1 0.000015369 -0.000000576 0.000005701 14 6 0.000231360 -0.000006015 0.000095698 15 1 0.000004347 0.000007942 0.000017283 16 1 0.000033734 0.000001722 0.000019516 17 6 0.000176896 -0.000003461 0.000056274 18 1 0.000011880 0.000002018 0.000002187 19 1 0.000012678 -0.000004269 0.000006244 20 6 0.000106000 -0.000002029 0.000005145 21 1 0.000006918 0.000002086 -0.000006558 22 6 0.000131566 0.000000479 0.000024169 23 1 0.000010182 -0.000000017 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231360 RMS 0.000071652 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 = 0.000000008 at pt 7 Maximum DWI gradient std dev = 0.021567655 at pt 106 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 17.85671 # 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 8 0 -2.304644 0.000054 0.208095 2 6 0 -1.848514 1.136348 -0.489473 3 6 0 -1.849262 -1.136355 -0.489738 4 8 0 -2.142118 -2.223229 -0.027801 5 8 0 -2.140914 2.223292 -0.027429 6 6 0 -1.080046 -0.674461 -1.688435 7 1 0 -0.628730 -1.380892 -2.385485 8 6 0 -1.079478 0.674217 -1.688193 9 1 0 -0.627438 1.380495 -2.384930 10 6 0 2.148914 -1.408967 0.756723 11 1 0 2.152154 -2.510167 0.743320 12 6 0 2.155211 1.409023 0.760947 13 1 0 2.169061 2.510202 0.754902 14 6 0 2.937898 -0.760848 -0.317301 15 1 0 4.002613 -1.115045 -0.226525 16 1 0 2.563073 -1.140040 -1.308155 17 6 0 2.921594 0.760716 -0.329202 18 1 0 3.981046 1.137759 -0.283077 19 1 0 2.502791 1.117037 -1.311120 20 6 0 1.479627 -0.724011 1.696999 21 1 0 0.907402 -1.231035 2.488643 22 6 0 1.487310 0.724206 1.702298 23 1 0 0.927846 1.231374 2.502897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409191 0.000000 3 C 1.409173 2.272703 0.000000 4 O 2.241662 3.403837 1.216736 0.000000 5 O 2.241666 1.216729 3.403824 4.446521 0.000000 6 C 2.356149 2.303711 1.497302 2.506867 3.504476 7 H 3.382655 3.379236 2.267896 2.925500 4.564786 8 C 2.356149 1.497302 2.303699 3.504469 2.506875 9 H 3.382664 2.267905 3.379221 4.564771 2.925530 10 C 4.703245 4.900109 4.196831 4.437506 5.675458 11 H 5.143027 5.551774 4.406713 4.372383 6.436624 12 C 4.709686 4.203298 4.907031 5.681761 4.443114 13 H 5.158864 4.424574 5.567173 6.450136 4.389788 14 C 5.323464 5.151577 4.804960 5.294236 5.897750 15 H 6.419800 6.274839 5.857830 6.247022 6.994788 16 H 5.224318 5.031331 4.487596 4.995140 5.922817 17 C 5.308565 4.787559 5.136702 5.885231 5.278180 18 H 6.406679 5.833214 6.261533 6.989603 6.222711 19 H 5.164019 4.428243 4.969185 5.863400 4.943244 20 C 4.130596 4.395239 4.004167 4.282480 4.976803 21 H 4.127193 4.697739 4.059422 4.076335 5.249307 22 C 4.139560 4.012661 4.404478 4.985315 4.289898 23 H 4.151055 4.083073 4.719569 5.269098 4.099237 6 7 8 9 10 6 C 0.000000 7 H 1.090234 0.000000 8 C 1.348678 2.216497 0.000000 9 H 2.216484 2.761387 1.090234 0.000000 10 C 4.116367 4.193991 4.554095 5.035793 0.000000 11 H 4.441887 4.335666 5.147426 5.713959 1.101286 12 C 4.561497 5.043212 4.123280 4.200058 2.818000 13 H 5.164171 5.729771 4.460107 4.353756 3.919222 14 C 4.246333 4.169254 4.480856 4.644574 1.481918 15 H 5.307044 5.116749 5.582614 5.685403 2.118812 16 H 3.692383 3.377315 4.087069 4.206174 2.123104 17 C 4.463224 4.628130 4.226454 4.147984 2.546329 18 H 5.556422 5.658071 5.272393 5.070980 3.305103 19 H 4.023500 4.147328 3.629176 3.319761 3.283580 20 C 4.244473 4.641481 4.468063 5.052803 1.342099 21 H 4.659152 5.112659 5.002363 5.738252 2.138355 22 C 4.477126 5.061525 4.252803 4.648474 2.425338 23 H 5.023057 5.757008 4.680279 5.131472 3.392865 11 12 13 14 15 11 H 0.000000 12 C 3.919231 0.000000 13 H 5.020411 1.101283 0.000000 14 C 2.191444 2.546283 3.527109 0.000000 15 H 2.512203 3.280078 4.179417 1.125750 0.000000 16 H 2.500930 3.308362 4.211380 1.125199 1.800784 17 C 3.527183 1.481914 2.191412 1.521698 2.167400 18 H 4.207814 2.120671 2.498858 2.166573 2.253617 19 H 4.183333 2.121209 2.514107 2.168743 2.899655 20 C 2.133577 2.425374 3.438459 2.487030 3.196609 21 H 2.496345 3.392914 4.312134 3.495327 4.118971 22 C 3.438434 1.342090 2.133571 2.896269 3.664689 23 H 4.312096 2.138311 2.496298 3.995344 4.733880 16 17 18 19 20 16 H 0.000000 17 C 2.167893 0.000000 18 H 2.872247 1.125491 0.000000 19 H 2.257884 1.125399 1.800706 0.000000 20 C 3.221473 2.896407 3.693777 3.672207 0.000000 21 H 4.143091 3.995534 4.768743 4.743090 1.100552 22 C 3.700744 2.487066 3.214259 3.204092 1.448247 23 H 4.777206 3.495331 4.134301 4.127984 2.185741 21 22 23 21 H 0.000000 22 C 2.185772 0.000000 23 H 2.462535 1.100536 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): 1.1068295 0.5275917 0.4598364 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 433.3608501029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000608 -0.000001 0.000159 Rot= 1.000000 0.000008 0.000021 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.939333011218E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.10D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.09D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.06D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000117172 -0.000000069 -0.000022168 2 6 -0.000118989 -0.000000641 -0.000033329 3 6 -0.000121143 0.000000613 -0.000034250 4 8 -0.000139913 0.000001709 -0.000031557 5 8 -0.000135438 -0.000001812 -0.000029785 6 6 -0.000172420 -0.000001218 -0.000062286 7 1 -0.000017665 0.000001105 -0.000005256 8 6 -0.000170945 0.000000684 -0.000061491 9 1 -0.000017529 -0.000001013 -0.000005309 10 6 0.000140117 0.000005457 0.000021174 11 1 0.000009848 0.000001647 0.000000192 12 6 0.000160417 -0.000002833 0.000053395 13 1 0.000015409 -0.000001092 0.000006023 14 6 0.000235708 -0.000008970 0.000097725 15 1 -0.000005102 0.000012146 0.000018949 16 1 0.000039444 0.000004164 0.000028545 17 6 0.000164237 -0.000005945 0.000045369 18 1 0.000007939 0.000001629 -0.000000576 19 1 0.000010971 -0.000006633 0.000008176 20 6 0.000091087 -0.000002297 -0.000005124 21 1 0.000006238 0.000003254 -0.000009789 22 6 0.000124951 0.000000113 0.000020219 23 1 0.000009951 0.000000002 0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235708 RMS 0.000068481 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.036974927 at pt 106 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 18.11545 # 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 8 0 -2.310741 0.000056 0.207233 2 6 0 -1.856534 1.136347 -0.491600 3 6 0 -1.857433 -1.136359 -0.491935 4 8 0 -2.149227 -2.223225 -0.029310 5 8 0 -2.147781 2.223287 -0.028832 6 6 0 -1.091421 -0.674479 -1.692688 7 1 0 -0.642160 -1.380926 -2.391050 8 6 0 -1.090740 0.674198 -1.692388 9 1 0 -0.640617 1.380473 -2.390370 10 6 0 2.157717 -1.408951 0.758466 11 1 0 2.159108 -2.510131 0.743647 12 6 0 2.166288 1.409019 0.764401 13 1 0 2.182054 2.510173 0.759731 14 6 0 2.954027 -0.760764 -0.310110 15 1 0 4.019155 -1.110860 -0.208172 16 1 0 2.590124 -1.143756 -1.303544 17 6 0 2.932090 0.760689 -0.326149 18 1 0 3.990318 1.141578 -0.284492 19 1 0 2.508782 1.112946 -1.307645 20 6 0 1.485236 -0.724017 1.696483 21 1 0 0.908281 -1.231024 2.484699 22 6 0 1.495643 0.724179 1.703783 23 1 0 0.935936 1.231298 2.504234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409194 0.000000 3 C 1.409171 2.272706 0.000000 4 O 2.241655 3.403837 1.216735 0.000000 5 O 2.241661 1.216725 3.403820 4.446513 0.000000 6 C 2.356148 2.303714 1.497303 2.506869 3.504477 7 H 3.382654 3.379242 2.267894 2.925498 4.564792 8 C 2.356147 1.497303 2.303698 3.504467 2.506877 9 H 3.382663 2.267902 3.379223 4.564773 2.925533 10 C 4.717655 4.914816 4.214171 4.453471 5.687733 11 H 5.154447 5.563094 4.421144 4.386517 6.446027 12 C 4.726457 4.223148 4.924192 5.696213 4.461327 13 H 5.176017 4.445607 5.584024 6.464336 4.410397 14 C 5.344555 5.174309 4.829522 5.316093 5.917105 15 H 6.440052 6.297141 5.883490 6.270430 7.012831 16 H 5.254448 5.062696 4.521010 5.024975 5.950598 17 C 5.324503 4.806185 5.154203 5.900140 5.294590 18 H 6.422477 5.850521 6.279190 7.005786 6.237926 19 H 5.173121 4.440998 4.978815 5.870369 4.954978 20 C 4.141447 4.406369 4.016545 4.293636 4.986194 21 H 4.130921 4.701808 4.064294 4.080816 5.252582 22 C 4.153621 4.028235 4.418812 4.997588 4.303930 23 H 4.163302 4.096575 4.731357 5.279281 4.112150 6 7 8 9 10 6 C 0.000000 7 H 1.090236 0.000000 8 C 1.348677 2.216503 0.000000 9 H 2.216487 2.761400 1.090236 0.000000 10 C 4.135759 4.214208 4.571506 5.052399 0.000000 11 H 4.457722 4.352992 5.160982 5.726895 1.101281 12 C 4.581584 5.062415 4.145359 4.222808 2.817989 13 H 5.183822 5.748413 4.482731 4.377994 3.919200 14 C 4.276052 4.200890 4.508875 4.672671 1.481928 15 H 5.339682 5.154197 5.612518 5.716835 2.118537 16 H 3.731679 3.418564 4.123702 4.241534 2.123485 17 C 4.485062 4.650333 4.249383 4.172455 2.546248 18 H 5.577200 5.679830 5.293181 5.092873 3.309288 19 H 4.037897 4.161923 3.646517 3.341045 3.279029 20 C 4.257710 4.654597 4.480526 5.064633 1.342103 21 H 4.664666 5.118522 5.007396 5.743283 2.138371 22 C 4.492790 5.076350 4.269175 4.664378 2.425327 23 H 5.035506 5.768701 4.693550 5.144407 3.392841 11 12 13 14 15 11 H 0.000000 12 C 3.919211 0.000000 13 H 5.020382 1.101277 0.000000 14 C 2.191480 2.546186 3.526972 0.000000 15 H 2.514696 3.275485 4.174165 1.125813 0.000000 16 H 2.498749 3.312505 4.216019 1.125175 1.800847 17 C 3.527071 1.481919 2.191435 1.521696 2.167561 18 H 4.212526 2.121035 2.496653 2.166440 2.253914 19 H 4.178129 2.120928 2.516553 2.168896 2.904372 20 C 2.133589 2.425377 3.438466 2.486989 3.193447 21 H 2.496386 3.392909 4.312142 3.495308 4.116252 22 C 3.438431 1.342091 2.133581 2.896154 3.659379 23 H 4.312088 2.138311 2.496322 3.995189 4.727483 16 17 18 19 20 16 H 0.000000 17 C 2.167752 0.000000 18 H 2.867361 1.125459 0.000000 19 H 2.258171 1.125437 1.800725 0.000000 20 C 3.224457 2.896340 3.698668 3.666998 0.000000 21 H 4.145720 3.995447 4.774580 4.736843 1.100553 22 C 3.705548 2.487034 3.217276 3.200983 1.448253 23 H 4.782927 3.495308 4.136943 4.125322 2.185738 21 22 23 21 H 0.000000 22 C 2.185782 0.000000 23 H 2.462555 1.100529 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): 1.1069821 0.5237061 0.4568604 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 432.9374500375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000608 -0.000001 0.000156 Rot= 1.000000 0.000011 0.000024 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.939761630809E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.08D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.06D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.06D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000112844 -0.000000103 -0.000020138 2 6 -0.000112708 -0.000000552 -0.000030076 3 6 -0.000115222 0.000000526 -0.000031208 4 8 -0.000134041 0.000001549 -0.000028873 5 8 -0.000128879 -0.000001695 -0.000026666 6 6 -0.000161814 -0.000001114 -0.000056565 7 1 -0.000016424 0.000001000 -0.000004762 8 6 -0.000160087 0.000000577 -0.000055611 9 1 -0.000016297 -0.000000886 -0.000004824 10 6 0.000131797 0.000007200 0.000007718 11 1 0.000008493 0.000002828 -0.000001415 12 6 0.000157511 -0.000003273 0.000052630 13 1 0.000015773 -0.000002069 0.000006587 14 6 0.000244446 -0.000012988 0.000099837 15 1 -0.000020815 0.000018940 0.000020570 16 1 0.000048055 0.000008796 0.000043748 17 6 0.000150076 -0.000009753 0.000029842 18 1 0.000000341 -0.000000034 -0.000004501 19 1 0.000009789 -0.000010855 0.000013180 20 6 0.000075804 -0.000002099 -0.000015534 21 1 0.000005993 0.000005053 -0.000013957 22 6 0.000120891 -0.000000967 0.000018405 23 1 0.000010160 -0.000000081 0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244446 RMS 0.000066146 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 = 0.000000023 at pt 6 Maximum DWI gradient std dev = 0.063934496 at pt 107 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25868 NET REACTION COORDINATE UP TO THIS POINT = 18.37413 # 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 8 0 -2.316770 0.000055 0.206423 2 6 0 -1.864339 1.136345 -0.493572 3 6 0 -1.865419 -1.136365 -0.493996 4 8 0 -2.156231 -2.223222 -0.030735 5 8 0 -2.154499 2.223281 -0.030122 6 6 0 -1.102389 -0.674497 -1.696651 7 1 0 -0.655048 -1.380958 -2.396235 8 6 0 -1.101573 0.674179 -1.696280 9 1 0 -0.653210 1.380450 -2.395401 10 6 0 2.165835 -1.408930 0.759667 11 1 0 2.164716 -2.510075 0.742899 12 6 0 2.177538 1.409014 0.767959 13 1 0 2.195951 2.510125 0.765178 14 6 0 2.971074 -0.760633 -0.302156 15 1 0 4.036680 -1.105098 -0.186039 16 1 0 2.621141 -1.148733 -1.298597 17 6 0 2.941500 0.760619 -0.323862 18 1 0 3.998068 1.146679 -0.289328 19 1 0 2.511139 1.107287 -1.304351 20 6 0 1.489881 -0.724018 1.695212 21 1 0 0.907223 -1.230982 2.479253 22 6 0 1.504017 0.724144 1.705265 23 1 0 0.944730 1.231186 2.506048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409199 0.000000 3 C 1.409168 2.272710 0.000000 4 O 2.241646 3.403837 1.216734 0.000000 5 O 2.241655 1.216720 3.403816 4.446503 0.000000 6 C 2.356148 2.303718 1.497303 2.506872 3.504479 7 H 3.382653 3.379249 2.267893 2.925499 4.564798 8 C 2.356146 1.497303 2.303696 3.504465 2.506881 9 H 3.382663 2.267901 3.379223 4.564775 2.925538 10 C 4.731285 4.928624 4.230481 4.468564 5.699299 11 H 5.164520 5.573018 4.433844 4.399020 6.454288 12 C 4.743342 4.242945 4.941355 5.710744 4.479566 13 H 5.193968 4.467402 5.601529 6.479162 4.431838 14 C 5.366431 5.197729 4.854857 5.338735 5.937107 15 H 6.460783 6.319863 5.910211 6.294955 7.030869 16 H 5.288456 5.097959 4.558153 5.058190 5.982161 17 C 5.339387 4.823490 5.170490 5.914058 5.309883 18 H 6.437211 5.865973 6.295606 7.021288 6.251426 19 H 5.178523 4.450058 4.984467 5.873562 4.963595 20 C 4.151068 4.416166 4.027493 4.303561 4.994482 21 H 4.132231 4.703561 4.066535 4.082809 5.253859 22 C 4.167642 4.043590 4.432983 5.009798 4.317837 23 H 4.176283 4.110668 4.743680 5.290006 4.125728 6 7 8 9 10 6 C 0.000000 7 H 1.090238 0.000000 8 C 1.348676 2.216509 0.000000 9 H 2.216488 2.761409 1.090238 0.000000 10 C 4.153815 4.232952 4.587698 5.067752 0.000000 11 H 4.471546 4.368081 5.172785 5.738102 1.101274 12 C 4.601439 5.081300 4.167136 4.245091 2.817980 13 H 5.203986 5.767430 4.505900 4.402629 3.919174 14 C 4.306406 4.233052 4.537479 4.701207 1.481947 15 H 5.373769 5.193590 5.643430 5.749287 2.118192 16 H 3.774656 3.462969 4.164104 4.280319 2.124019 17 C 4.505235 4.670786 4.270532 4.194926 2.546102 18 H 5.595704 5.699078 5.311224 5.111221 3.314906 19 H 4.047992 4.172328 3.659628 3.358291 3.272729 20 C 4.269315 4.666072 4.491415 5.074913 1.342111 21 H 4.667590 5.121871 5.009987 5.746023 2.138398 22 C 4.508057 5.090709 4.285102 4.679725 2.425316 23 H 5.048268 5.780568 4.707141 5.157509 3.392809 11 12 13 14 15 11 H 0.000000 12 C 3.919190 0.000000 13 H 5.020347 1.101269 0.000000 14 C 2.191552 2.546019 3.526737 0.000000 15 H 2.518161 3.269141 4.166886 1.125903 0.000000 16 H 2.495852 3.318058 4.222227 1.125153 1.800955 17 C 3.526870 1.481933 2.191489 1.521694 2.167791 18 H 4.218829 2.121557 2.493711 2.166268 2.254476 19 H 4.170917 2.120565 2.519970 2.169115 2.910764 20 C 2.133613 2.425386 3.438485 2.486916 3.189125 21 H 2.496457 3.392905 4.312163 3.495275 4.112558 22 C 3.438436 1.342095 2.133604 2.895955 3.652060 23 H 4.312088 2.138315 2.496370 3.994924 4.718656 16 17 18 19 20 16 H 0.000000 17 C 2.167571 0.000000 18 H 2.860676 1.125420 0.000000 19 H 2.258708 1.125499 1.800772 0.000000 20 C 3.228471 2.896205 3.705254 3.659785 0.000000 21 H 4.149269 3.995273 4.782429 4.728183 1.100556 22 C 3.711983 2.486974 3.221370 3.196698 1.448266 23 H 4.790584 3.495270 4.140548 4.121666 2.185742 21 22 23 21 H 0.000000 22 C 2.185803 0.000000 23 H 2.462600 1.100522 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): 1.1072311 0.5199729 0.4539822 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 432.5314719117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000601 -0.000002 0.000154 Rot= 1.000000 0.000015 0.000027 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.940178643361E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.18D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.04D-08 Max=6.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.05D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000109022 -0.000000152 -0.000018308 2 6 -0.000106825 -0.000000456 -0.000027077 3 6 -0.000109731 0.000000442 -0.000028490 4 8 -0.000128746 0.000001344 -0.000026603 5 8 -0.000122824 -0.000001533 -0.000023854 6 6 -0.000151669 -0.000000975 -0.000051314 7 1 -0.000015213 0.000000875 -0.000004349 8 6 -0.000149666 0.000000475 -0.000050178 9 1 -0.000015093 -0.000000738 -0.000004409 10 6 0.000125403 0.000009261 -0.000010061 11 1 0.000007042 0.000004870 -0.000003506 12 6 0.000157996 -0.000003587 0.000051584 13 1 0.000016576 -0.000003870 0.000007386 14 6 0.000259650 -0.000018062 0.000101107 15 1 -0.000046433 0.000029687 0.000021577 16 1 0.000060724 0.000017158 0.000068621 17 6 0.000134984 -0.000015153 0.000007474 18 1 -0.000014252 -0.000004362 -0.000009860 19 1 0.000010446 -0.000018285 0.000024314 20 6 0.000059703 -0.000000953 -0.000026181 21 1 0.000006337 0.000007773 -0.000019398 22 6 0.000119603 -0.000003274 0.000019178 23 1 0.000011013 -0.000000486 0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259650 RMS 0.000065359 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 = 0.000000033 at pt 6 Maximum DWI gradient std dev = 0.108311050 at pt 108 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25859 NET REACTION COORDINATE UP TO THIS POINT = 18.63272 # 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 8 0 -2.322630 0.000052 0.205666 2 6 0 -1.871792 1.136344 -0.495365 3 6 0 -1.873082 -1.136370 -0.495898 4 8 0 -2.163012 -2.223220 -0.032069 5 8 0 -2.160952 2.223273 -0.031287 6 6 0 -1.112748 -0.674514 -1.700265 7 1 0 -0.667157 -1.380987 -2.400957 8 6 0 -1.111777 0.674162 -1.699806 9 1 0 -0.664981 1.380428 -2.399938 10 6 0 2.173015 -1.408903 0.760209 11 1 0 2.168577 -2.509985 0.740811 12 6 0 2.188907 1.409003 0.771659 13 1 0 2.210872 2.510040 0.771392 14 6 0 2.988960 -0.760422 -0.293345 15 1 0 4.055035 -1.097330 -0.159522 16 1 0 2.656622 -1.155185 -1.293161 17 6 0 2.949301 0.760471 -0.322606 18 1 0 4.003627 1.153271 -0.298623 19 1 0 2.508648 1.099627 -1.301257 20 6 0 1.493392 -0.724006 1.693123 21 1 0 0.903957 -1.230882 2.472146 22 6 0 1.512496 0.724094 1.706865 23 1 0 0.954572 1.231015 2.508665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409205 0.000000 3 C 1.409163 2.272714 0.000000 4 O 2.241637 3.403839 1.216733 0.000000 5 O 2.241650 1.216715 3.403811 4.446493 0.000000 6 C 2.356147 2.303723 1.497304 2.506875 3.504481 7 H 3.382653 3.379257 2.267893 2.925503 4.564805 8 C 2.356144 1.497302 2.303693 3.504463 2.506884 9 H 3.382663 2.267900 3.379222 4.564776 2.925547 10 C 4.743785 4.941175 4.245347 4.482404 5.709854 11 H 5.172776 5.581078 4.444240 4.409336 6.461013 12 C 4.760196 4.262508 4.958364 5.725227 4.497670 13 H 5.212747 4.489973 5.619698 6.494625 4.454141 14 C 5.388908 5.221632 4.880760 5.361983 5.957575 15 H 6.481684 6.342663 5.937781 6.320441 7.048500 16 H 5.326726 5.137521 4.599369 5.095088 6.017917 17 C 5.352622 4.838808 5.184921 5.926429 5.323471 18 H 6.450252 5.878737 6.310077 7.035565 6.262460 19 H 5.178913 4.454107 4.984761 5.871674 4.967955 20 C 4.159185 4.424347 4.036707 4.311985 5.001427 21 H 4.130738 4.702623 4.065730 4.081927 5.252811 22 C 4.181630 4.058716 4.446979 5.021943 4.331620 23 H 4.190361 4.125711 4.756840 5.301546 4.140340 6 7 8 9 10 6 C 0.000000 7 H 1.090240 0.000000 8 C 1.348676 2.216514 0.000000 9 H 2.216488 2.761415 1.090240 0.000000 10 C 4.170072 4.249744 4.602248 5.081448 0.000000 11 H 4.482734 4.380265 5.182289 5.747057 1.101262 12 C 4.620864 5.099670 4.188394 4.266676 2.817974 13 H 5.224646 5.786789 4.529598 4.427628 3.919142 14 C 4.337144 4.265480 4.566421 4.729932 1.481982 15 H 5.409126 5.234843 5.675086 5.782500 2.117778 16 H 3.821640 3.510798 4.208646 4.322885 2.124753 17 C 4.522982 4.688725 4.289111 4.214580 2.545838 18 H 5.610944 5.714760 5.325431 5.124747 3.322198 19 H 4.052320 4.177143 3.667062 3.370145 3.264201 20 C 4.278961 4.675584 4.500416 5.083342 1.342125 21 H 4.667512 5.122310 5.009746 5.746104 2.138441 22 C 4.522892 5.104551 4.300547 4.694466 2.425307 23 H 5.061615 5.792835 4.721346 5.171040 3.392766 11 12 13 14 15 11 H 0.000000 12 C 3.919162 0.000000 13 H 5.020297 1.101256 0.000000 14 C 2.191684 2.545727 3.526331 0.000000 15 H 2.522878 3.260558 4.157002 1.126025 0.000000 16 H 2.492130 3.325253 4.230243 1.125131 1.801123 17 C 3.526509 1.481961 2.191598 1.521691 2.168103 18 H 4.226970 2.122289 2.489925 2.166055 2.255481 19 H 4.161128 2.120124 2.524640 2.169416 2.919159 20 C 2.133658 2.425401 3.438521 2.486787 3.183344 21 H 2.496576 3.392897 4.312203 3.495213 4.107652 22 C 3.438454 1.342104 2.133646 2.895613 3.642182 23 H 4.312099 2.138329 2.496460 3.994473 4.706728 16 17 18 19 20 16 H 0.000000 17 C 2.167343 0.000000 18 H 2.851754 1.125376 0.000000 19 H 2.259677 1.125592 1.800864 0.000000 20 C 3.233715 2.895947 3.713826 3.650027 0.000000 21 H 4.153926 3.994942 4.792630 4.716447 1.100560 22 C 3.720332 2.486862 3.226749 3.190947 1.448291 23 H 4.800501 3.495204 4.145316 4.116785 2.185759 21 22 23 21 H 0.000000 22 C 2.185842 0.000000 23 H 2.462688 1.100514 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): 1.1075768 0.5164522 0.4512509 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 432.1502247280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000580 -0.000003 0.000150 Rot= 1.000000 0.000019 0.000029 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.940592470886E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.19D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.04D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.02D-08 Max=6.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.04D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000105754 -0.000000202 -0.000016686 2 6 -0.000101403 -0.000000333 -0.000024353 3 6 -0.000104737 0.000000350 -0.000026093 4 8 -0.000124066 0.000001098 -0.000024783 5 8 -0.000117362 -0.000001339 -0.000021328 6 6 -0.000142094 -0.000000788 -0.000046584 7 1 -0.000014050 0.000000728 -0.000004025 8 6 -0.000139766 0.000000385 -0.000045216 9 1 -0.000013924 -0.000000571 -0.000004064 10 6 0.000121887 0.000011538 -0.000033014 11 1 0.000005532 0.000008136 -0.000006140 12 6 0.000163084 -0.000003790 0.000048675 13 1 0.000017929 -0.000006906 0.000008331 14 6 0.000283045 -0.000023541 0.000100293 15 1 -0.000085107 0.000045416 0.000020921 16 1 0.000077908 0.000030832 0.000106141 17 6 0.000120038 -0.000021927 -0.000023646 18 1 -0.000039944 -0.000013184 -0.000016571 19 1 0.000014969 -0.000030354 0.000045458 20 6 0.000042556 0.000001760 -0.000036964 21 1 0.000007371 0.000011611 -0.000026217 22 6 0.000121087 -0.000007346 0.000022862 23 1 0.000012800 -0.000001574 0.000003003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283045 RMS 0.000067369 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 = 0.000000062 at pt 13 Maximum DWI gradient std dev = 0.170593469 at pt 111 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25849 NET REACTION COORDINATE UP TO THIS POINT = 18.89121 # 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 8 0 -2.328200 0.000046 0.204966 2 6 0 -1.878738 1.136343 -0.496954 3 6 0 -1.880261 -1.136374 -0.497619 4 8 0 -2.169430 -2.223220 -0.033301 5 8 0 -2.167010 2.223262 -0.032315 6 6 0 -1.122283 -0.674527 -1.703474 7 1 0 -0.678233 -1.381008 -2.405139 8 6 0 -1.121138 0.674148 -1.702910 9 1 0 -0.675686 1.380410 -2.403905 10 6 0 2.179046 -1.408865 0.760013 11 1 0 2.170427 -2.509839 0.737217 12 6 0 2.200265 1.408984 0.775493 13 1 0 2.226780 2.509897 0.778402 14 6 0 3.007427 -0.760087 -0.283684 15 1 0 4.073800 -1.087266 -0.128526 16 1 0 2.696505 -1.163100 -1.287061 17 6 0 2.955049 0.760196 -0.322567 18 1 0 4.006406 1.161333 -0.312992 19 1 0 2.500536 1.089669 -1.298324 20 6 0 1.495668 -0.723972 1.690216 21 1 0 0.898402 -1.230685 2.463365 22 6 0 1.521086 0.724023 1.708677 23 1 0 0.965665 1.230749 2.512324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409212 0.000000 3 C 1.409158 2.272718 0.000000 4 O 2.241626 3.403842 1.216734 0.000000 5 O 2.241646 1.216710 3.403806 4.446483 0.000000 6 C 2.356147 2.303728 1.497304 2.506879 3.504484 7 H 3.382654 3.379266 2.267896 2.925509 4.564813 8 C 2.356142 1.497301 2.303690 3.504461 2.506889 9 H 3.382664 2.267899 3.379221 4.564776 2.925558 10 C 4.754826 4.952137 4.258387 4.494637 5.719120 11 H 5.178847 5.586910 4.451887 4.417036 6.465894 12 C 4.776777 4.281556 4.974973 5.739450 4.515384 13 H 5.232210 4.513143 5.638378 6.510600 4.477143 14 C 5.411607 5.245621 4.906817 5.385471 5.978157 15 H 6.502235 6.364973 5.965692 6.346446 7.065165 16 H 5.369051 5.181173 4.644429 5.135473 6.057690 17 C 5.363659 4.851536 5.196907 5.936727 5.334819 18 H 6.460967 5.888072 6.321898 7.048005 6.270370 19 H 5.173379 4.452237 4.978733 5.863795 4.967272 20 C 4.165590 4.430701 4.043958 4.318704 5.006847 21 H 4.126261 4.698811 4.061686 4.077998 5.249278 22 C 4.195509 4.073527 4.460716 5.033948 4.345207 23 H 4.205720 4.141896 4.770988 5.314031 4.156191 6 7 8 9 10 6 C 0.000000 7 H 1.090243 0.000000 8 C 1.348676 2.216519 0.000000 9 H 2.216488 2.761419 1.090242 0.000000 10 C 4.184112 4.264154 4.614775 5.093126 0.000000 11 H 4.490800 4.389023 5.189065 5.753351 1.101244 12 C 4.639572 5.117248 4.208822 4.287247 2.817971 13 H 5.245616 5.806305 4.553618 4.452767 3.919096 14 C 4.367795 4.297698 4.595246 4.758402 1.482036 15 H 5.445190 5.277411 5.706895 5.815874 2.117314 16 H 3.872370 3.561803 4.257090 4.369034 2.125717 17 C 4.537618 4.703467 4.304423 4.230706 2.545385 18 H 5.622035 5.725943 5.334879 5.132436 3.331141 19 H 4.049858 4.175387 3.667816 3.375682 3.253119 20 C 4.286403 4.682892 4.507297 5.089699 1.342148 21 H 4.664229 5.119640 5.006474 5.743335 2.138505 22 C 4.537193 5.117777 4.315410 4.708501 2.425301 23 H 5.075683 5.805611 4.736323 5.185147 3.392706 11 12 13 14 15 11 H 0.000000 12 C 3.919124 0.000000 13 H 5.020221 1.101236 0.000000 14 C 2.191903 2.545238 3.525653 0.000000 15 H 2.529042 3.249407 4.144102 1.126175 0.000000 16 H 2.487602 3.334066 4.240010 1.125103 1.801359 17 C 3.525890 1.482012 2.191795 1.521682 2.168495 18 H 4.236893 2.123270 2.485324 2.165796 2.257159 19 H 4.148356 2.119632 2.530767 2.169800 2.929613 20 C 2.133735 2.425423 3.438581 2.486564 3.175936 21 H 2.496772 3.392877 4.312266 3.495100 4.101417 22 C 3.438494 1.342121 2.133719 2.895046 3.629384 23 H 4.312129 2.138361 2.496621 3.993730 4.691246 16 17 18 19 20 16 H 0.000000 17 C 2.167063 0.000000 18 H 2.840359 1.125324 0.000000 19 H 2.261305 1.125716 1.801017 0.000000 20 C 3.240219 2.895486 3.724382 3.637365 0.000000 21 H 4.159740 3.994348 4.805163 4.701190 1.100565 22 C 3.730588 2.486666 3.233450 3.183563 1.448336 23 H 4.812655 3.495094 4.151306 4.110569 2.185795 21 22 23 21 H 0.000000 22 C 2.185903 0.000000 23 H 2.462839 1.100506 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): 1.1080188 0.5132095 0.4487207 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 431.8019703735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000545 -0.000003 0.000147 Rot= 1.000000 0.000025 0.000030 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941013993346E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.03D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.01D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=9.99D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=2.04D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000103059 -0.000000275 -0.000015314 2 6 -0.000096517 -0.000000196 -0.000021931 3 6 -0.000100272 0.000000268 -0.000024064 4 8 -0.000120048 0.000000840 -0.000023406 5 8 -0.000112562 -0.000001117 -0.000019108 6 6 -0.000133215 -0.000000552 -0.000042383 7 1 -0.000012969 0.000000570 -0.000003780 8 6 -0.000130531 0.000000330 -0.000040741 9 1 -0.000012804 -0.000000397 -0.000003768 10 6 0.000121497 0.000013757 -0.000059811 11 1 0.000004039 0.000012627 -0.000009178 12 6 0.000172988 -0.000003987 0.000042400 13 1 0.000019825 -0.000011269 0.000009232 14 6 0.000313868 -0.000027863 0.000097001 15 1 -0.000135394 0.000065224 0.000017439 16 1 0.000097792 0.000049817 0.000154867 17 6 0.000106178 -0.000029102 -0.000062714 18 1 -0.000078118 -0.000027399 -0.000023704 19 1 0.000024960 -0.000047069 0.000078159 20 6 0.000024866 0.000006339 -0.000047483 21 1 0.000008927 0.000016339 -0.000033897 22 6 0.000124838 -0.000013234 0.000029118 23 1 0.000015712 -0.000003650 0.000003068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313868 RMS 0.000073261 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 = 0.000000119 at pt 13 Maximum DWI gradient std dev = 0.237188727 at pt 114 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25844 NET REACTION COORDINATE UP TO THIS POINT = 19.14965 # 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 8 0 -2.333392 0.000036 0.204321 2 6 0 -1.885081 1.136344 -0.498335 3 6 0 -1.886854 -1.136378 -0.499152 4 8 0 -2.175389 -2.223221 -0.034432 5 8 0 -2.172586 2.223251 -0.033206 6 6 0 -1.130869 -0.674534 -1.706260 7 1 0 -0.688137 -1.381018 -2.408759 8 6 0 -1.129537 0.674141 -1.705576 9 1 0 -0.685194 1.380401 -2.407281 10 6 0 2.183887 -1.408814 0.759095 11 1 0 2.170319 -2.509614 0.732152 12 6 0 2.211454 1.408950 0.779398 13 1 0 2.243460 2.509668 0.786073 14 6 0 3.026092 -0.759582 -0.273303 15 1 0 4.092364 -1.074909 -0.093683 16 1 0 2.740017 -1.172156 -1.280127 17 6 0 2.958602 0.759739 -0.323730 18 1 0 4.006161 1.170530 -0.332210 19 1 0 2.486966 1.077411 -1.295430 20 6 0 1.496770 -0.723905 1.686578 21 1 0 0.890795 -1.230347 2.453103 22 6 0 1.529741 0.723924 1.710724 23 1 0 0.977977 1.230352 2.517062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409221 0.000000 3 C 1.409151 2.272723 0.000000 4 O 2.241615 3.403845 1.216736 0.000000 5 O 2.241642 1.216705 3.403799 4.446473 0.000000 6 C 2.356146 2.303735 1.497305 2.506883 3.504488 7 H 3.382656 3.379276 2.267900 2.925518 4.564821 8 C 2.356139 1.497300 2.303686 3.504460 2.506893 9 H 3.382666 2.267899 3.379218 4.564776 2.925570 10 C 4.764289 4.961397 4.269467 4.505134 5.726997 11 H 5.182699 5.590472 4.456741 4.422086 6.468895 12 C 4.792847 4.299827 4.990943 5.753206 4.532463 13 H 5.252073 4.536582 5.657292 6.526844 4.500524 14 C 5.434079 5.269231 4.932547 5.408762 5.998432 15 H 6.521860 6.386175 5.993266 6.372351 7.080333 16 H 5.414527 5.227992 4.692455 5.178582 6.100595 17 C 5.372261 4.861438 5.206196 5.944712 5.343721 18 H 6.468992 5.893683 6.330665 7.058171 6.274913 19 H 5.161961 4.444505 4.966409 5.849943 4.961611 20 C 4.170290 4.435233 4.049255 4.323722 5.010744 21 H 4.119010 4.692302 4.054624 4.071254 5.243412 22 C 4.209164 4.087914 4.474081 5.045713 4.358497 23 H 4.222276 4.159153 4.786044 5.327382 4.173220 6 7 8 9 10 6 C 0.000000 7 H 1.090246 0.000000 8 C 1.348676 2.216524 0.000000 9 H 2.216487 2.761420 1.090244 0.000000 10 C 4.195802 4.276049 4.625158 5.102674 0.000000 11 H 4.495688 4.394294 5.193060 5.756927 1.101213 12 C 4.657308 5.133799 4.228151 4.306543 2.817972 13 H 5.266589 5.825689 4.577618 4.477697 3.919028 14 C 4.397832 4.329186 4.623443 4.786129 1.482113 15 H 5.481138 5.320383 5.738086 5.848619 2.116839 16 H 3.925936 3.615200 4.308511 4.417929 2.126902 17 C 4.548879 4.714752 4.316214 4.243071 2.544664 18 H 5.628619 5.732267 5.339282 5.134080 3.341354 19 H 4.040646 4.167091 3.661958 3.374998 3.239482 20 C 4.291652 4.688006 4.512066 5.093992 1.342183 21 H 4.657934 5.114042 5.000343 5.737863 2.138598 22 C 4.550858 5.130293 4.329590 4.721744 2.425299 23 H 5.090409 5.818840 4.752016 5.199789 3.392619 11 12 13 14 15 11 H 0.000000 12 C 3.919065 0.000000 13 H 5.020104 1.101203 0.000000 14 C 2.192237 2.544473 3.524597 0.000000 15 H 2.536659 3.235683 4.128148 1.126335 0.000000 16 H 2.482462 3.344118 4.251068 1.125056 1.801652 17 C 3.524904 1.482091 2.192109 1.521655 2.168933 18 H 4.248134 2.124497 2.480113 2.165488 2.259717 19 H 4.132566 2.119136 2.538368 2.170240 2.941765 20 C 2.133859 2.425453 3.438670 2.486209 3.166961 21 H 2.497074 3.392833 4.312355 3.494911 4.093938 22 C 3.438562 1.342149 2.133837 2.894170 3.613685 23 H 4.312184 2.138420 2.496882 3.992587 4.672218 16 17 18 19 20 16 H 0.000000 17 C 2.166724 0.000000 18 H 2.826631 1.125256 0.000000 19 H 2.263806 1.125859 1.801227 0.000000 20 C 3.247758 2.894735 3.736500 3.621823 0.000000 21 H 4.166535 3.993378 4.819511 4.682415 1.100568 22 C 3.742336 2.486349 3.241249 3.174618 1.448405 23 H 4.826538 3.494918 4.158345 4.103113 2.185856 21 22 23 21 H 0.000000 22 C 2.185990 0.000000 23 H 2.463073 1.100497 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): 1.1085568 0.5102820 0.4464245 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 431.4920090295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000498 -0.000004 0.000144 Rot= 1.000000 0.000029 0.000030 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941453626814E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.22D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.01D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.99D-08 Max=7.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.05D-08 Max=9.97D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=2.03D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000100875 -0.000000325 -0.000014289 2 6 -0.000092205 -0.000000066 -0.000019815 3 6 -0.000096344 0.000000200 -0.000022398 4 8 -0.000116661 0.000000605 -0.000022489 5 8 -0.000108435 -0.000000906 -0.000017199 6 6 -0.000125129 -0.000000292 -0.000038656 7 1 -0.000012005 0.000000427 -0.000003579 8 6 -0.000122074 0.000000334 -0.000036714 9 1 -0.000011755 -0.000000240 -0.000003486 10 6 0.000123179 0.000015579 -0.000086153 11 1 0.000002679 0.000017638 -0.000012220 12 6 0.000185508 -0.000004316 0.000032896 13 1 0.000022005 -0.000016318 0.000009873 14 6 0.000346977 -0.000029321 0.000092820 15 1 -0.000188503 0.000085283 0.000010750 16 1 0.000115825 0.000071120 0.000206286 17 6 0.000093455 -0.000035482 -0.000104125 18 1 -0.000123076 -0.000045121 -0.000029463 19 1 0.000039589 -0.000065519 0.000117553 20 6 0.000008154 0.000012123 -0.000057152 21 1 0.000010570 0.000021170 -0.000041237 22 6 0.000129667 -0.000020002 0.000036536 23 1 0.000019452 -0.000006570 0.000002262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346977 RMS 0.000082154 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 = 0.000000191 at pt 13 Maximum DWI gradient std dev = 0.288320124 at pt 116 Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25851 NET REACTION COORDINATE UP TO THIS POINT = 19.40816 # 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 8 0 -2.338215 0.000024 0.203720 2 6 0 -1.890845 1.136348 -0.499530 3 6 0 -1.892882 -1.136378 -0.500521 4 8 0 -2.180900 -2.223223 -0.035477 5 8 0 -2.177698 2.223238 -0.033977 6 6 0 -1.138552 -0.674532 -1.708663 7 1 0 -0.696930 -1.381014 -2.411868 8 6 0 -1.137023 0.674144 -1.707846 9 1 0 -0.693575 1.380404 -2.410119 10 6 0 2.187729 -1.408747 0.757574 11 1 0 2.168660 -2.509292 0.725856 12 6 0 2.222377 1.408895 0.783286 13 1 0 2.260630 2.509332 0.794147 14 6 0 3.044632 -0.758871 -0.262392 15 1 0 4.110181 -1.060550 -0.056114 16 1 0 2.785992 -1.181826 -1.272231 17 6 0 2.960216 0.759059 -0.325869 18 1 0 4.003124 1.180322 -0.355252 19 1 0 2.469056 1.063136 -1.292391 20 6 0 1.496930 -0.723797 1.682361 21 1 0 0.881631 -1.229834 2.441687 22 6 0 1.538406 0.723788 1.712957 23 1 0 0.991275 1.229791 2.522694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409232 0.000000 3 C 1.409144 2.272727 0.000000 4 O 2.241604 3.403850 1.216738 0.000000 5 O 2.241639 1.216699 3.403793 4.446462 0.000000 6 C 2.356146 2.303743 1.497305 2.506887 3.504493 7 H 3.382659 3.379286 2.267905 2.925528 4.564830 8 C 2.356137 1.497300 2.303681 3.504458 2.506898 9 H 3.382669 2.267900 3.379215 4.564777 2.925585 10 C 4.772374 4.969163 4.278829 4.514113 5.733657 11 H 5.184710 5.592123 4.459262 4.424945 6.470318 12 C 4.808307 4.317232 5.006190 5.766412 4.548817 13 H 5.272059 4.559981 5.676181 6.543129 4.523980 14 C 5.456027 5.292166 4.957647 5.431575 6.018129 15 H 6.540195 6.405879 6.019968 6.397651 7.093743 16 H 5.461932 5.276722 4.742306 5.223416 6.145401 17 C 5.378659 4.868809 5.213037 5.950581 5.350438 18 H 6.474422 5.895899 6.336489 7.066012 6.276421 19 H 5.145718 4.432011 4.948881 5.831130 4.951946 20 C 4.173564 4.438221 4.052903 4.327318 5.013354 21 H 4.109556 4.683609 4.045150 4.062297 5.235658 22 C 4.222537 4.101837 4.487030 5.057186 4.371448 23 H 4.239749 4.177221 4.801765 5.341370 4.191168 6 7 8 9 10 6 C 0.000000 7 H 1.090249 0.000000 8 C 1.348677 2.216529 0.000000 9 H 2.216485 2.761420 1.090247 0.000000 10 C 4.205418 4.285720 4.633649 5.110338 0.000000 11 H 4.497874 4.396582 5.194680 5.758164 1.101167 12 C 4.674004 5.149267 4.246312 4.324514 2.817973 13 H 5.287294 5.844697 4.601296 4.502125 3.918927 14 C 4.426944 4.359656 4.650710 4.812838 1.482213 15 H 5.516260 5.362891 5.768061 5.880108 2.116401 16 H 3.981188 3.670040 4.361700 4.468466 2.128267 17 C 4.557104 4.722925 4.324863 4.252100 2.543614 18 H 5.631078 5.734163 5.339180 5.130448 3.352211 19 H 4.025867 4.153380 3.650715 3.369304 3.223617 20 C 4.295024 4.691233 4.515025 5.096505 1.342233 21 H 4.649182 5.106046 4.991865 5.730151 2.138723 22 C 4.563867 5.142091 4.343072 4.734199 2.425300 23 H 5.105583 5.832344 4.768213 5.214791 3.392496 11 12 13 14 15 11 H 0.000000 12 C 3.918976 0.000000 13 H 5.019931 1.101155 0.000000 14 C 2.192700 2.543375 3.523078 0.000000 15 H 2.545551 3.219714 4.109482 1.126479 0.000000 16 H 2.477017 3.354795 4.262695 1.124971 1.801979 17 C 3.523465 1.482201 2.192558 1.521600 2.169370 18 H 4.259965 2.125929 2.474606 2.165132 2.263284 19 H 4.114097 2.118687 2.547266 2.170690 2.954948 20 C 2.134038 2.425487 3.438790 2.485694 3.156704 21 H 2.497505 3.392755 4.312469 3.494628 4.085486 22 C 3.438662 1.342192 2.134007 2.892922 3.595484 23 H 4.312262 2.138512 2.497270 3.990959 4.650106 16 17 18 19 20 16 H 0.000000 17 C 2.166331 0.000000 18 H 2.811051 1.125159 0.000000 19 H 2.267314 1.125995 1.801479 0.000000 20 C 3.255931 2.893624 3.749472 3.603791 0.000000 21 H 4.173976 3.991940 4.834815 4.660576 1.100565 22 C 3.754888 2.485881 3.249731 3.164393 1.448502 23 H 4.841318 3.494658 4.166084 4.094689 2.185944 21 22 23 21 H 0.000000 22 C 2.186102 0.000000 23 H 2.463400 1.100484 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): 1.1091918 0.5076503 0.4443506 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 431.2191964764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000450 -0.000005 0.000144 Rot= 1.000000 0.000033 0.000030 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941916073479E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=2.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.98D-08 Max=7.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.05D-08 Max=9.95D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=2.03D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000099090 -0.000000381 -0.000013633 2 6 -0.000088397 0.000000070 -0.000018005 3 6 -0.000092895 0.000000173 -0.000021064 4 8 -0.000113812 0.000000422 -0.000021980 5 8 -0.000104908 -0.000000743 -0.000015587 6 6 -0.000117786 -0.000000015 -0.000035300 7 1 -0.000011169 0.000000319 -0.000003378 8 6 -0.000114410 0.000000410 -0.000033054 9 1 -0.000010808 -0.000000116 -0.000003193 10 6 0.000125536 0.000016886 -0.000106959 11 1 0.000001657 0.000022072 -0.000014769 12 6 0.000196356 -0.000004806 0.000022129 13 1 0.000023945 -0.000020935 0.000010102 14 6 0.000374606 -0.000027544 0.000089912 15 1 -0.000233179 0.000100829 0.000001498 16 1 0.000127205 0.000090324 0.000249474 17 6 0.000081895 -0.000040684 -0.000139628 18 1 -0.000163973 -0.000062294 -0.000032084 19 1 0.000055686 -0.000081087 0.000153965 20 6 -0.000005417 0.000017707 -0.000065182 21 1 0.000012008 0.000025232 -0.000047062 22 6 0.000133788 -0.000026171 0.000042975 23 1 0.000023161 -0.000009669 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374606 RMS 0.000091034 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 = 0.000000260 at pt 13 Maximum DWI gradient std dev = 0.323294104 at pt 536 Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 19.66679 # 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 8 0 -2.342774 0.000009 0.203144 2 6 0 -1.896174 1.136355 -0.500582 3 6 0 -1.898488 -1.136376 -0.501770 4 8 0 -2.186088 -2.223225 -0.036473 5 8 0 -2.182470 2.223225 -0.034655 6 6 0 -1.145535 -0.674518 -1.710768 7 1 0 -0.704856 -1.380992 -2.414578 8 6 0 -1.143801 0.674158 -1.709802 9 1 0 -0.701071 1.380423 -2.412528 10 6 0 2.190927 -1.408663 0.755629 11 1 0 2.166061 -2.508864 0.718673 12 6 0 2.233041 1.408816 0.787077 13 1 0 2.278058 2.508877 0.802355 14 6 0 3.062909 -0.757940 -0.251114 15 1 0 4.126958 -1.044635 -0.016987 16 1 0 2.833328 -1.191584 -1.263300 17 6 0 2.960440 0.758138 -0.328645 18 1 0 3.997896 1.190169 -0.380722 19 1 0 2.448419 1.047284 -1.289031 20 6 0 1.496479 -0.723643 1.677722 21 1 0 0.871489 -1.229131 2.429447 22 6 0 1.547061 0.723612 1.715280 23 1 0 1.005246 1.229051 2.528910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409243 0.000000 3 C 1.409136 2.272732 0.000000 4 O 2.241593 3.403855 1.216740 0.000000 5 O 2.241637 1.216692 3.403786 4.446452 0.000000 6 C 2.356146 2.303751 1.497306 2.506891 3.504498 7 H 3.382663 3.379298 2.267913 2.925540 4.564839 8 C 2.356136 1.497299 2.303676 3.504457 2.506903 9 H 3.382672 2.267901 3.379213 4.564777 2.925601 10 C 4.779545 4.975900 4.287017 4.522079 5.739492 11 H 5.185539 5.592492 4.460243 4.426402 6.470695 12 C 4.823257 4.333904 5.020823 5.779158 4.564564 13 H 5.292028 4.583195 5.694923 6.559346 4.547361 14 C 5.477431 5.314423 4.982119 5.453907 6.037235 15 H 6.557223 6.424072 6.045613 6.422149 7.105498 16 H 5.510208 5.326278 4.793023 5.269149 6.191020 17 C 5.383460 4.874353 5.218078 5.954884 5.355599 18 H 6.477768 5.895534 6.339938 7.071876 6.275659 19 H 5.126295 4.416455 4.927854 5.808940 4.939780 20 C 4.175873 4.440124 4.055408 4.329955 5.015071 21 H 4.098621 4.673388 4.034032 4.051884 5.226589 22 C 4.235679 4.115370 4.499631 5.068421 4.384121 23 H 4.257813 4.195790 4.817877 5.355746 4.209725 6 7 8 9 10 6 C 0.000000 7 H 1.090253 0.000000 8 C 1.348677 2.216534 0.000000 9 H 2.216483 2.761418 1.090249 0.000000 10 C 4.213557 4.293779 4.640787 5.116627 0.000000 11 H 4.498186 4.396763 5.194642 5.757727 1.101102 12 C 4.689807 5.163803 4.263471 4.341347 2.817970 13 H 5.307615 5.863234 4.624526 4.525936 3.918787 14 C 4.455172 4.389172 4.677080 4.838580 1.482337 15 H 5.550231 5.404443 5.796616 5.910109 2.116049 16 H 4.037195 3.725596 4.415644 4.519726 2.129760 17 C 4.563091 4.728783 4.331217 4.258694 2.542209 18 H 5.630361 5.732654 5.335706 5.122961 3.363088 19 H 4.007364 4.136003 3.635974 3.360434 3.206027 20 C 4.297035 4.693069 4.516663 5.097692 1.342299 21 H 4.638681 5.096323 4.981695 5.720790 2.138883 22 C 4.576314 5.153272 4.355958 4.745977 2.425303 23 H 5.120967 5.845925 4.784661 5.229937 3.392330 11 12 13 14 15 11 H 0.000000 12 C 3.918850 0.000000 13 H 5.019689 1.101087 0.000000 14 C 2.193299 2.541919 3.521062 0.000000 15 H 2.555441 3.202009 4.088667 1.126592 0.000000 16 H 2.471577 3.365482 4.274186 1.124845 1.802323 17 C 3.521536 1.482338 2.193147 1.521513 2.169766 18 H 4.271667 2.127504 2.469110 2.164746 2.267887 19 H 4.093506 2.118329 2.557181 2.171106 2.968453 20 C 2.134275 2.425522 3.438942 2.485013 3.145551 21 H 2.498076 3.392635 4.312606 3.494246 4.076415 22 C 3.438792 1.342250 2.134235 2.891279 3.575376 23 H 4.312361 2.138639 2.497798 3.988814 4.625616 16 17 18 19 20 16 H 0.000000 17 C 2.165907 0.000000 18 H 2.794264 1.125023 0.000000 19 H 2.271859 1.126105 1.801755 0.000000 20 C 3.264314 2.892121 3.762573 3.583852 0.000000 21 H 4.181699 3.989991 4.850205 4.636362 1.100555 22 C 3.767546 2.485249 3.258449 3.153268 1.448626 23 H 4.856152 3.494304 4.174137 4.085641 2.186057 21 22 23 21 H 0.000000 22 C 2.186239 0.000000 23 H 2.463827 1.100466 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): 1.1099263 0.5052422 0.4424453 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 430.9760739191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000412 -0.000005 0.000147 Rot= 1.000000 0.000036 0.000030 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.942395963837E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=9.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.99D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.97D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.05D-08 Max=9.93D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=2.03D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000097564 -0.000000431 -0.000013316 2 6 -0.000084996 0.000000194 -0.000016443 3 6 -0.000089778 0.000000188 -0.000019979 4 8 -0.000111366 0.000000300 -0.000021788 5 8 -0.000101833 -0.000000629 -0.000014217 6 6 -0.000111059 0.000000270 -0.000032217 7 1 -0.000010437 0.000000258 -0.000003154 8 6 -0.000107433 0.000000556 -0.000029677 9 1 -0.000009965 -0.000000024 -0.000002881 10 6 0.000128315 0.000017792 -0.000119017 11 1 0.000001262 0.000025162 -0.000016415 12 6 0.000201316 -0.000005351 0.000012002 13 1 0.000025066 -0.000024262 0.000009839 14 6 0.000390039 -0.000023784 0.000088190 15 1 -0.000263078 0.000109077 -0.000009447 16 1 0.000129610 0.000104616 0.000278106 17 6 0.000073220 -0.000045086 -0.000162754 18 1 -0.000192036 -0.000075553 -0.000030695 19 1 0.000070250 -0.000090380 0.000179521 20 6 -0.000013815 0.000021830 -0.000070453 21 1 0.000013440 0.000028104 -0.000050812 22 6 0.000135053 -0.000030647 0.000046425 23 1 0.000025789 -0.000012199 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390039 RMS 0.000097045 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= -0.0000399656 Current lowest Hessian eigenvalue = 0.0000012495 Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000310 at pt 13 Maximum DWI gradient std dev = 0.352231421 at pt 354 Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 19.92553 # 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 8 0 -2.347248 -0.000008 0.202565 2 6 0 -1.901289 1.136367 -0.501544 3 6 0 -1.903896 -1.136368 -0.502959 4 8 0 -2.191157 -2.223227 -0.037467 5 8 0 -2.187094 2.223212 -0.035275 6 6 0 -1.152112 -0.674490 -1.712676 7 1 0 -0.712252 -1.380949 -2.417019 8 6 0 -1.150160 0.674187 -1.711543 9 1 0 -0.708019 1.380462 -2.414634 10 6 0 2.193921 -1.408565 0.753457 11 1 0 2.163200 -2.508336 0.710983 12 6 0 2.243541 1.408711 0.790715 13 1 0 2.295597 2.508304 0.810465 14 6 0 3.080969 -0.756799 -0.239575 15 1 0 4.142672 -1.027664 0.022708 16 1 0 2.881186 -1.201007 -1.253316 17 6 0 2.959968 0.756978 -0.331687 18 1 0 3.991296 1.199641 -0.407179 19 1 0 2.426784 1.030344 -1.285239 20 6 0 1.495770 -0.723446 1.672795 21 1 0 0.860916 -1.228239 2.416656 22 6 0 1.555717 0.723397 1.717578 23 1 0 1.019569 1.228136 2.535352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409254 0.000000 3 C 1.409128 2.272738 0.000000 4 O 2.241581 3.403860 1.216743 0.000000 5 O 2.241635 1.216686 3.403779 4.446442 0.000000 6 C 2.356146 2.303760 1.497307 2.506896 3.504503 7 H 3.382667 3.379310 2.267921 2.925553 4.564849 8 C 2.356135 1.497299 2.303672 3.504456 2.506908 9 H 3.382677 2.267904 3.379210 4.564778 2.925618 10 C 4.786411 4.982213 4.294738 4.529695 5.745015 11 H 5.185975 5.592330 4.460630 4.427402 6.470666 12 C 4.837949 4.350140 5.035103 5.791667 4.579979 13 H 5.311984 4.606238 5.713533 6.575510 4.570675 14 C 5.498524 5.336253 5.006229 5.476000 6.055964 15 H 6.573240 6.441066 6.070349 6.445958 7.116003 16 H 5.558643 5.375922 4.843988 5.315250 6.236695 17 C 5.387485 4.878997 5.222191 5.958379 5.360033 18 H 6.479822 5.893680 6.341877 7.076400 6.273637 19 H 5.105543 4.399731 4.905241 5.785156 4.926786 20 C 4.177766 4.441471 4.057356 4.332178 5.016352 21 H 4.086939 4.662299 4.022037 4.040776 5.216786 22 C 4.248731 4.128672 4.512032 5.079551 4.396655 23 H 4.276176 4.214566 4.834135 5.370294 4.228592 6 7 8 9 10 6 C 0.000000 7 H 1.090257 0.000000 8 C 1.348678 2.216539 0.000000 9 H 2.216482 2.761416 1.090252 0.000000 10 C 4.220972 4.300991 4.647253 5.122180 0.000000 11 H 4.497600 4.395864 5.193789 5.756399 1.101020 12 C 4.705013 5.177690 4.279957 4.357381 2.817958 13 H 5.327580 5.881335 4.647338 4.549175 3.918603 14 C 4.482831 4.418072 4.702857 4.863661 1.482486 15 H 5.583102 5.444940 5.823916 5.938764 2.115824 16 H 4.093375 3.781452 4.469684 4.571109 2.131326 17 C 4.567869 4.733344 4.336360 4.263981 2.540461 18 H 5.627729 5.729073 5.330295 5.113329 3.373481 19 H 3.987186 4.116893 3.619822 3.350388 3.187284 20 C 4.298265 4.694066 4.517529 5.098058 1.342380 21 H 4.627127 5.085529 4.970481 5.710363 2.139077 22 C 4.588361 5.163996 4.368417 4.757248 2.425303 23 H 5.136333 5.859395 4.801115 5.245009 3.392115 11 12 13 14 15 11 H 0.000000 12 C 3.918682 0.000000 13 H 5.019373 1.101002 0.000000 14 C 2.194024 2.540121 3.518563 0.000000 15 H 2.566013 3.183152 4.066364 1.126665 0.000000 16 H 2.466390 3.375689 4.284985 1.124680 1.802674 17 C 3.519130 1.482501 2.193865 1.521396 2.170100 18 H 4.282677 2.129157 2.463869 2.164358 2.273457 19 H 4.071442 2.118095 2.567791 2.171463 2.981677 20 C 2.134567 2.425555 3.439120 2.484175 3.133915 21 H 2.498783 3.392468 4.312761 3.493774 4.067080 22 C 3.438949 1.342323 2.134518 2.889259 3.554031 23 H 4.312475 2.138802 2.498462 3.986171 4.599542 16 17 18 19 20 16 H 0.000000 17 C 2.165482 0.000000 18 H 2.776942 1.124850 0.000000 19 H 2.277373 1.126178 1.802041 0.000000 20 C 3.272547 2.890239 3.775209 3.562658 0.000000 21 H 4.189382 3.987543 4.864969 4.610550 1.100538 22 C 3.779736 2.484459 3.267024 3.141637 1.448777 23 H 4.870355 3.493859 4.182160 4.076309 2.186194 21 22 23 21 H 0.000000 22 C 2.186399 0.000000 23 H 2.464353 1.100441 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): 1.1107640 0.5029544 0.4406287 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 430.7511156720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000392 -0.000006 0.000154 Rot= 1.000000 0.000037 0.000031 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.942877265649E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=9.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=2.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.98D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.96D-08 Max=7.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.05D-08 Max=9.91D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=2.02D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000096160 -0.000000470 -0.000013231 2 6 -0.000081876 0.000000307 -0.000015060 3 6 -0.000086835 0.000000235 -0.000019047 4 8 -0.000109142 0.000000229 -0.000021805 5 8 -0.000099047 -0.000000551 -0.000013018 6 6 -0.000104735 0.000000569 -0.000029304 7 1 -0.000009772 0.000000236 -0.000002905 8 6 -0.000101002 0.000000761 -0.000026528 9 1 -0.000009218 0.000000045 -0.000002561 10 6 0.000132004 0.000018480 -0.000121134 11 1 0.000001752 0.000026587 -0.000016864 12 6 0.000197577 -0.000005779 0.000003481 13 1 0.000024856 -0.000025904 0.000009017 14 6 0.000389054 -0.000019982 0.000085302 15 1 -0.000277059 0.000109442 -0.000021388 16 1 0.000123049 0.000113135 0.000290788 17 6 0.000070590 -0.000048921 -0.000170138 18 1 -0.000203194 -0.000083232 -0.000025358 19 1 0.000081560 -0.000092104 0.000190627 20 6 -0.000015514 0.000023721 -0.000071616 21 1 0.000015310 0.000029738 -0.000052365 22 6 0.000131325 -0.000032911 0.000045459 23 1 0.000026480 -0.000013633 -0.000002353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389054 RMS 0.000098680 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 = 0.000000335 at pt 13 Maximum DWI gradient std dev = 0.371819166 at pt 352 Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 20.18433 # 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 8 0 -2.351871 -0.000026 0.201951 2 6 0 -1.906460 1.136385 -0.502470 3 6 0 -1.909384 -1.136355 -0.504151 4 8 0 -2.196370 -2.223228 -0.038516 5 8 0 -2.191816 2.223200 -0.035871 6 6 0 -1.158620 -0.674442 -1.714489 7 1 0 -0.719500 -1.380878 -2.419324 8 6 0 -1.156441 0.674235 -1.713169 9 1 0 -0.714798 1.380530 -2.416559 10 6 0 2.197207 -1.408456 0.751277 11 1 0 2.160821 -2.507727 0.703204 12 6 0 2.254018 1.408579 0.794153 13 1 0 2.313120 2.507629 0.818257 14 6 0 3.098982 -0.755485 -0.227855 15 1 0 4.157511 -1.010220 0.062090 16 1 0 2.928872 -1.209767 -1.242326 17 6 0 2.959623 0.755609 -0.334608 18 1 0 3.984366 1.208396 -0.433122 19 1 0 2.405998 1.012885 -1.280996 20 6 0 1.495182 -0.723211 1.667700 21 1 0 0.850465 -1.227181 2.403559 22 6 0 1.564385 0.723150 1.719707 23 1 0 1.033864 1.227074 2.541602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409267 0.000000 3 C 1.409120 2.272743 0.000000 4 O 2.241569 3.403866 1.216746 0.000000 5 O 2.241632 1.216679 3.403772 4.446432 0.000000 6 C 2.356146 2.303768 1.497307 2.506900 3.504508 7 H 3.382672 3.379322 2.267929 2.925567 4.564859 8 C 2.356134 1.497298 2.303668 3.504456 2.506914 9 H 3.382682 2.267906 3.379209 4.564780 2.925636 10 C 4.793698 4.988805 4.302816 4.537747 5.750830 11 H 5.186926 5.592493 4.461494 4.429018 6.470962 12 C 4.852740 4.366337 5.049376 5.804250 4.595431 13 H 5.332008 4.629199 5.732096 6.591704 4.594005 14 C 5.519714 5.358081 5.030420 5.498260 6.074698 15 H 6.588786 6.457429 6.094567 6.469414 7.125907 16 H 5.606750 5.425150 4.894794 5.361377 6.281898 17 C 5.391739 4.883844 5.226424 5.961997 5.364736 18 H 6.481627 5.891674 6.343437 7.080484 6.271591 19 H 5.085512 4.383907 4.883159 5.761768 4.914782 20 C 4.179860 4.442849 4.059396 4.334603 5.017713 21 H 4.075284 4.651031 4.009962 4.029770 5.206863 22 C 4.261881 4.141932 4.524420 5.090754 4.409223 23 H 4.294525 4.233214 4.850270 5.384794 4.247428 6 7 8 9 10 6 C 0.000000 7 H 1.090262 0.000000 8 C 1.348680 2.216543 0.000000 9 H 2.216481 2.761413 1.090256 0.000000 10 C 4.228517 4.308207 4.653821 5.127709 0.000000 11 H 4.497207 4.395022 5.193069 5.755054 1.100923 12 C 4.719996 5.191273 4.296179 4.373023 2.817934 13 H 5.347276 5.899084 4.669829 4.571944 3.918372 14 C 4.510413 4.446847 4.728517 4.888548 1.482656 15 H 5.615179 5.484527 5.850386 5.966471 2.115742 16 H 4.149350 3.837345 4.523377 4.622206 2.132901 17 C 4.572641 4.737781 4.341547 4.269241 2.538425 18 H 5.624703 5.725006 5.324635 5.103508 3.382995 19 H 3.967555 4.098125 3.604501 3.341262 3.168062 20 C 4.299332 4.694796 4.518212 5.098128 1.342472 21 H 4.615221 5.074309 4.958881 5.699451 2.139301 22 C 4.600188 5.174422 4.380631 4.768178 2.425297 23 H 5.151413 5.872519 4.817275 5.259727 3.391849 11 12 13 14 15 11 H 0.000000 12 C 3.918470 0.000000 13 H 5.018986 1.100902 0.000000 14 C 2.194850 2.538038 3.515657 0.000000 15 H 2.576883 3.163825 4.043368 1.126695 0.000000 16 H 2.461643 3.385028 4.294670 1.124482 1.803018 17 C 3.516319 1.482683 2.194684 1.521257 2.170359 18 H 4.292566 2.130817 2.459068 2.163994 2.279796 19 H 4.048688 2.117997 2.578710 2.171743 2.994100 20 C 2.134906 2.425581 3.439317 2.483212 3.122235 21 H 2.499607 3.392253 4.312928 3.493231 4.057844 22 C 3.439125 1.342407 2.134849 2.886927 3.532218 23 H 4.312594 2.138994 2.499247 3.983107 4.572814 16 17 18 19 20 16 H 0.000000 17 C 2.165088 0.000000 18 H 2.759782 1.124641 0.000000 19 H 2.283655 1.126207 1.802321 0.000000 20 C 3.280313 2.888033 3.786898 3.540963 0.000000 21 H 4.196732 3.984666 4.878537 4.584051 1.100515 22 C 3.790994 2.483536 3.275125 3.129932 1.448949 23 H 4.883376 3.493338 4.189843 4.067048 2.186350 21 22 23 21 H 0.000000 22 C 2.186579 0.000000 23 H 2.464966 1.100410 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): 1.1117077 0.5006635 0.4388037 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 430.5299722595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000395 -0.000006 0.000164 Rot= 1.000000 0.000037 0.000032 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.943336477276E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=9.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.96D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.95D-08 Max=7.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.05D-08 Max=9.90D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.89D-09 Max=2.02D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000094716 -0.000000497 -0.000013253 2 6 -0.000078916 0.000000410 -0.000013791 3 6 -0.000083884 0.000000313 -0.000018160 4 8 -0.000106902 0.000000195 -0.000021896 5 8 -0.000096398 -0.000000492 -0.000011911 6 6 -0.000098607 0.000000893 -0.000026481 7 1 -0.000009141 0.000000245 -0.000002632 8 6 -0.000094986 0.000001018 -0.000023569 9 1 -0.000008561 0.000000100 -0.000002246 10 6 0.000136387 0.000019039 -0.000112830 11 1 0.000003211 0.000026097 -0.000015893 12 6 0.000183606 -0.000005929 -0.000002526 13 1 0.000022970 -0.000025524 0.000007673 14 6 0.000369127 -0.000017959 0.000078976 15 1 -0.000274634 0.000102067 -0.000033073 16 1 0.000108528 0.000115183 0.000286851 17 6 0.000076581 -0.000051877 -0.000159971 18 1 -0.000195184 -0.000084019 -0.000017009 19 1 0.000087752 -0.000085952 0.000185267 20 6 -0.000009709 0.000022716 -0.000067702 21 1 0.000017827 0.000030012 -0.000051566 22 6 0.000121043 -0.000032512 0.000039214 23 1 0.000024606 -0.000013528 -0.000003470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369127 RMS 0.000095195 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 = 0.000000330 at pt 13 Maximum DWI gradient std dev = 0.388607132 at pt 350 Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 20.44310 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.356943 -0.000048 0.201260 2 6 0 -1.912020 1.136412 -0.503416 3 6 0 -1.915290 -1.136334 -0.505418 4 8 0 -2.202060 -2.223228 -0.039693 5 8 0 -2.196941 2.223189 -0.036478 6 6 0 -1.165451 -0.674365 -1.716308 7 1 0 -0.727022 -1.380766 -2.421616 8 6 0 -1.163033 0.674313 -1.714773 9 1 0 -0.721839 1.380639 -2.418418 10 6 0 2.201389 -1.408349 0.749367 11 1 0 2.159845 -2.507081 0.695909 12 6 0 2.264616 1.408426 0.797320 13 1 0 2.330388 2.506891 0.825447 14 6 0 3.117163 -0.754082 -0.216082 15 1 0 4.171816 -0.993147 0.100074 16 1 0 2.975514 -1.217551 -1.230520 17 6 0 2.960471 0.754096 -0.336940 18 1 0 3.978560 1.216095 -0.456661 19 1 0 2.388378 0.995727 -1.276414 20 6 0 1.495172 -0.722952 1.662592 21 1 0 0.840834 -1.226019 2.390490 22 6 0 1.573019 0.722889 1.721459 23 1 0 1.047537 1.225936 2.547068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409278 0.000000 3 C 1.409112 2.272749 0.000000 4 O 2.241557 3.403872 1.216748 0.000000 5 O 2.241629 1.216673 3.403766 4.446420 0.000000 6 C 2.356146 2.303776 1.497307 2.506905 3.504514 7 H 3.382676 3.379334 2.267938 2.925583 4.564869 8 C 2.356133 1.497298 2.303665 3.504456 2.506921 9 H 3.382687 2.267909 3.379208 4.564783 2.925655 10 C 4.802304 4.996539 4.312253 4.547197 5.757684 11 H 5.189534 5.594060 4.464175 4.432595 6.472513 12 C 4.868048 4.382943 5.064044 5.817275 4.611350 13 H 5.352142 4.652109 5.750658 6.607993 4.617371 14 C 5.541532 5.380446 5.055236 5.521198 6.093939 15 H 6.604633 6.473969 6.118822 6.492990 7.136142 16 H 5.653972 5.473372 4.944930 5.407099 6.326034 17 C 5.397525 4.890301 5.232127 5.966954 5.370978 18 H 6.484632 5.891304 6.346161 7.085398 6.271172 19 H 5.068842 4.371583 4.864327 5.741365 4.906043 20 C 4.182926 4.444973 4.062315 4.337986 5.019789 21 H 4.064666 4.640472 3.998818 4.019878 5.197623 22 C 4.275306 4.155306 4.536958 5.102203 4.421973 23 H 4.312347 4.251170 4.865833 5.398883 4.265661 6 7 8 9 10 6 C 0.000000 7 H 1.090266 0.000000 8 C 1.348681 2.216547 0.000000 9 H 2.216481 2.761411 1.090259 0.000000 10 C 4.237204 4.316420 4.661416 5.134060 0.000000 11 H 4.498359 4.395629 5.193666 5.754781 1.100816 12 C 4.735156 5.204906 4.312576 4.388697 2.817893 13 H 5.366731 5.916506 4.692020 4.594257 3.918103 14 C 4.538481 4.476033 4.754625 4.913782 1.482835 15 H 5.646883 5.523385 5.876623 5.993790 2.115787 16 H 4.204596 3.892829 4.576157 4.672484 2.134391 17 C 4.578907 4.743534 4.348341 4.276040 2.536224 18 H 5.623290 5.722520 5.320935 5.096010 3.391245 19 H 3.951255 4.082270 3.592769 3.335533 3.149339 20 C 4.300958 4.695915 4.519402 5.098517 1.342569 21 H 4.603835 5.063445 4.947719 5.688779 2.139542 22 C 4.611917 5.184652 4.392724 4.778869 2.425281 23 H 5.165737 5.884877 4.832618 5.273583 3.391543 11 12 13 14 15 11 H 0.000000 12 C 3.918221 0.000000 13 H 5.018543 1.100791 0.000000 14 C 2.195721 2.535796 3.512511 0.000000 15 H 2.587478 3.145014 4.020856 1.126676 0.000000 16 H 2.457505 3.393120 4.302865 1.124256 1.803324 17 C 3.513268 1.482872 2.195549 1.521104 2.170528 18 H 4.300951 2.132385 2.454877 2.163672 2.286493 19 H 4.026406 2.118021 2.589362 2.171926 3.005160 20 C 2.135271 2.425595 3.439518 2.482184 3.111091 21 H 2.500502 3.391997 4.313090 3.492651 4.049157 22 C 3.439305 1.342497 2.135207 2.884421 3.511041 23 H 4.312706 2.139206 2.500106 3.979801 4.546782 16 17 18 19 20 16 H 0.000000 17 C 2.164741 0.000000 18 H 2.743645 1.124403 0.000000 19 H 2.290291 1.126183 1.802563 0.000000 20 C 3.287269 2.885637 3.797150 3.519862 0.000000 21 H 4.203408 3.981531 4.890349 4.558205 1.100486 22 C 3.800852 2.482539 3.282390 3.118732 1.449131 23 H 4.894680 3.492771 4.196830 4.058308 2.186513 21 22 23 21 H 0.000000 22 C 2.186765 0.000000 23 H 2.465630 1.100372 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): 1.1127555 0.4982238 0.4368540 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 430.2949326327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Endo\Endo_IRC_2.chk" B after Tr= 0.000430 -0.000006 0.000176 Rot= 1.000000 0.000036 0.000035 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.943748975967E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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. End of G2Drv F.D. properties file 721 does not 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 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=9.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.58D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.95D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.94D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.05D-08 Max=9.88D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.89D-09 Max=2.01D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000093016 -0.000000513 -0.000013241 2 6 -0.000076011 0.000000499 -0.000012583 3 6 -0.000080718 0.000000424 -0.000017202 4 8 -0.000104318 0.000000179 -0.000021880 5 8 -0.000093751 -0.000000444 -0.000010834 6 6 -0.000092504 0.000001252 -0.000023682 7 1 -0.000008517 0.000000276 -0.000002337 8 6 -0.000089300 0.000001324 -0.000020780 9 1 -0.000007982 0.000000148 -0.000001947 10 6 0.000138929 0.000019432 -0.000093557 11 1 0.000005371 0.000023108 -0.000013369 12 6 0.000159123 -0.000005747 -0.000003911 13 1 0.000019333 -0.000022453 0.000006040 14 6 0.000328856 -0.000018807 0.000069805 15 1 -0.000251662 0.000086766 -0.000041279 16 1 0.000087530 0.000108311 0.000262477 17 6 0.000090585 -0.000053062 -0.000130629 18 1 -0.000164443 -0.000075358 -0.000007773 19 1 0.000084808 -0.000071634 0.000159928 20 6 0.000003347 0.000017828 -0.000059078 21 1 0.000020435 0.000028352 -0.000047939 22 6 0.000104111 -0.000028555 0.000027376 23 1 0.000019792 -0.000011327 -0.000003607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328856 RMS 0.000085824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000285 at pt 11 Maximum DWI gradient std dev = 0.402537276 at pt 261 Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25861 NET REACTION COORDINATE UP TO THIS POINT = 20.70171 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001472 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04287 -20.70171 2 -0.04283 -20.44310 3 -0.04278 -20.18433 4 -0.04274 -19.92553 5 -0.04269 -19.66679 6 -0.04264 -19.40816 7 -0.04260 -19.14965 8 -0.04255 -18.89121 9 -0.04251 -18.63272 10 -0.04247 -18.37413 11 -0.04243 -18.11545 12 -0.04238 -17.85671 13 -0.04234 -17.59795 14 -0.04229 -17.33917 15 -0.04224 -17.08038 16 -0.04218 -16.82159 17 -0.04212 -16.56279 18 -0.04206 -16.30400 19 -0.04200 -16.04520 20 -0.04193 -15.78641 21 -0.04186 -15.52761 22 -0.04178 -15.26881 23 -0.04170 -15.01000 24 -0.04161 -14.75120 25 -0.04152 -14.49239 26 -0.04142 -14.23359 27 -0.04131 -13.97478 28 -0.04120 -13.71597 29 -0.04107 -13.45716 30 -0.04094 -13.19834 31 -0.04081 -12.93953 32 -0.04066 -12.68072 33 -0.04050 -12.42190 34 -0.04034 -12.16309 35 -0.04016 -11.90427 36 -0.03997 -11.64545 37 -0.03977 -11.38664 38 -0.03956 -11.12782 39 -0.03933 -10.86901 40 -0.03910 -10.61019 41 -0.03885 -10.35138 42 -0.03858 -10.09256 43 -0.03830 -9.83375 44 -0.03801 -9.57493 45 -0.03771 -9.31612 46 -0.03738 -9.05730 47 -0.03705 -8.79849 48 -0.03670 -8.53968 49 -0.03633 -8.28087 50 -0.03594 -8.02206 51 -0.03554 -7.76325 52 -0.03512 -7.50445 53 -0.03468 -7.24564 54 -0.03422 -6.98684 55 -0.03374 -6.72804 56 -0.03324 -6.46924 57 -0.03271 -6.21045 58 -0.03216 -5.95165 59 -0.03158 -5.69286 60 -0.03096 -5.43407 61 -0.03032 -5.17528 62 -0.02963 -4.91649 63 -0.02890 -4.65770 64 -0.02811 -4.39891 65 -0.02727 -4.14012 66 -0.02636 -3.88134 67 -0.02537 -3.62255 68 -0.02429 -3.36376 69 -0.02309 -3.10497 70 -0.02177 -2.84618 71 -0.02030 -2.58739 72 -0.01866 -2.32860 73 -0.01684 -2.06982 74 -0.01482 -1.81106 75 -0.01260 -1.55231 76 -0.01017 -1.29359 77 -0.00761 -1.03488 78 -0.00500 -0.77618 79 -0.00259 -0.51748 80 -0.00074 -0.25878 81 0.00000 0.00000 82 -0.00088 0.25883 83 -0.00359 0.51759 84 -0.00796 0.77636 85 -0.01364 1.03513 86 -0.02030 1.29390 87 -0.02771 1.55267 88 -0.03570 1.81145 89 -0.04414 2.07023 90 -0.05287 2.32903 91 -0.06176 2.58782 92 -0.07058 2.84662 93 -0.07909 3.10541 94 -0.08697 3.36419 95 -0.09387 3.62293 96 -0.09943 3.88154 97 -0.10336 4.13961 98 -0.10565 4.39553 99 -0.10678 4.64786 100 -0.10738 4.90122 101 -0.10779 5.15806 102 -0.10811 5.41625 103 -0.10835 5.67495 104 -0.10852 5.93374 105 -0.10863 6.19247 106 -0.10867 6.45015 -------------------------------------------------------------------------- Total number of points: 105 Total number of gradient calculations: 106 Total number of Hessian calculations: 106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.356943 -0.000048 0.201260 2 6 0 -1.912020 1.136412 -0.503416 3 6 0 -1.915290 -1.136334 -0.505418 4 8 0 -2.202060 -2.223228 -0.039693 5 8 0 -2.196941 2.223189 -0.036478 6 6 0 -1.165451 -0.674365 -1.716308 7 1 0 -0.727022 -1.380766 -2.421616 8 6 0 -1.163033 0.674313 -1.714773 9 1 0 -0.721839 1.380639 -2.418418 10 6 0 2.201389 -1.408349 0.749367 11 1 0 2.159845 -2.507081 0.695909 12 6 0 2.264616 1.408426 0.797320 13 1 0 2.330388 2.506891 0.825447 14 6 0 3.117163 -0.754082 -0.216082 15 1 0 4.171816 -0.993147 0.100074 16 1 0 2.975514 -1.217551 -1.230520 17 6 0 2.960471 0.754096 -0.336940 18 1 0 3.978560 1.216095 -0.456661 19 1 0 2.388378 0.995727 -1.276414 20 6 0 1.495172 -0.722952 1.662592 21 1 0 0.840834 -1.226019 2.390490 22 6 0 1.573019 0.722889 1.721459 23 1 0 1.047537 1.225936 2.547068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409278 0.000000 3 C 1.409112 2.272749 0.000000 4 O 2.241557 3.403872 1.216748 0.000000 5 O 2.241629 1.216673 3.403766 4.446420 0.000000 6 C 2.356146 2.303776 1.497307 2.506905 3.504514 7 H 3.382676 3.379334 2.267938 2.925583 4.564869 8 C 2.356133 1.497298 2.303665 3.504456 2.506921 9 H 3.382687 2.267909 3.379208 4.564783 2.925655 10 C 4.802304 4.996539 4.312253 4.547197 5.757684 11 H 5.189534 5.594060 4.464175 4.432595 6.472513 12 C 4.868048 4.382943 5.064044 5.817275 4.611350 13 H 5.352142 4.652109 5.750658 6.607993 4.617371 14 C 5.541532 5.380446 5.055236 5.521198 6.093939 15 H 6.604633 6.473969 6.118822 6.492990 7.136142 16 H 5.653972 5.473372 4.944930 5.407099 6.326034 17 C 5.397525 4.890301 5.232127 5.966954 5.370978 18 H 6.484632 5.891304 6.346161 7.085398 6.271172 19 H 5.068842 4.371583 4.864327 5.741365 4.906043 20 C 4.182926 4.444973 4.062315 4.337986 5.019789 21 H 4.064666 4.640472 3.998818 4.019878 5.197623 22 C 4.275306 4.155306 4.536958 5.102203 4.421973 23 H 4.312347 4.251170 4.865833 5.398883 4.265661 6 7 8 9 10 6 C 0.000000 7 H 1.090266 0.000000 8 C 1.348681 2.216547 0.000000 9 H 2.216481 2.761411 1.090259 0.000000 10 C 4.237204 4.316420 4.661416 5.134060 0.000000 11 H 4.498359 4.395629 5.193666 5.754781 1.100816 12 C 4.735156 5.204906 4.312576 4.388697 2.817893 13 H 5.366731 5.916506 4.692020 4.594257 3.918103 14 C 4.538481 4.476033 4.754625 4.913782 1.482835 15 H 5.646883 5.523385 5.876623 5.993790 2.115787 16 H 4.204596 3.892829 4.576157 4.672484 2.134391 17 C 4.578907 4.743534 4.348341 4.276040 2.536224 18 H 5.623290 5.722520 5.320935 5.096010 3.391245 19 H 3.951255 4.082270 3.592769 3.335533 3.149339 20 C 4.300958 4.695915 4.519402 5.098517 1.342569 21 H 4.603835 5.063445 4.947719 5.688779 2.139542 22 C 4.611917 5.184652 4.392724 4.778869 2.425281 23 H 5.165737 5.884877 4.832618 5.273583 3.391543 11 12 13 14 15 11 H 0.000000 12 C 3.918221 0.000000 13 H 5.018543 1.100791 0.000000 14 C 2.195721 2.535796 3.512511 0.000000 15 H 2.587478 3.145014 4.020856 1.126676 0.000000 16 H 2.457505 3.393120 4.302865 1.124256 1.803324 17 C 3.513268 1.482872 2.195549 1.521104 2.170528 18 H 4.300951 2.132385 2.454877 2.163672 2.286493 19 H 4.026406 2.118021 2.589362 2.171926 3.005160 20 C 2.135271 2.425595 3.439518 2.482184 3.111091 21 H 2.500502 3.391997 4.313090 3.492651 4.049157 22 C 3.439305 1.342497 2.135207 2.884421 3.511041 23 H 4.312706 2.139206 2.500106 3.979801 4.546782 16 17 18 19 20 16 H 0.000000 17 C 2.164741 0.000000 18 H 2.743645 1.124403 0.000000 19 H 2.290291 1.126183 1.802563 0.000000 20 C 3.287269 2.885637 3.797150 3.519862 0.000000 21 H 4.203408 3.981531 4.890349 4.558205 1.100486 22 C 3.800852 2.482539 3.282390 3.118732 1.449131 23 H 4.894680 3.492771 4.196830 4.058308 2.186513 21 22 23 21 H 0.000000 22 C 2.186765 0.000000 23 H 2.465630 1.100372 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): 1.1127555 0.4982238 0.4368540 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55765 -1.46063 -1.42610 -1.39089 -1.27769 Alpha occ. eigenvalues -- -1.16472 -1.16413 -0.98733 -0.88482 -0.84739 Alpha occ. eigenvalues -- -0.83793 -0.83643 -0.69101 -0.65224 -0.65053 Alpha occ. eigenvalues -- -0.64359 -0.62057 -0.60967 -0.57690 -0.57055 Alpha occ. eigenvalues -- -0.56574 -0.56055 -0.55623 -0.51877 -0.49727 Alpha occ. eigenvalues -- -0.47333 -0.46814 -0.44861 -0.43993 -0.43777 Alpha occ. eigenvalues -- -0.43673 -0.42590 -0.42364 -0.32824 Alpha virt. eigenvalues -- -0.05545 0.01022 0.03861 0.03894 0.04811 Alpha virt. eigenvalues -- 0.06675 0.07661 0.08503 0.12295 0.12901 Alpha virt. eigenvalues -- 0.13359 0.13631 0.13691 0.13917 0.15150 Alpha virt. eigenvalues -- 0.15593 0.15729 0.16638 0.16954 0.17294 Alpha virt. eigenvalues -- 0.18041 0.18621 0.18645 0.20801 0.20896 Alpha virt. eigenvalues -- 0.21142 0.21391 0.22023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.252073 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.684358 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.684425 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.228147 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.227421 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150675 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 0.810660 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151428 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.810849 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.162377 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.874320 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162306 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.874079 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.130098 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.908506 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.918665 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.127340 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.910690 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.923360 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.140408 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.864655 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.137976 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865185 Mulliken charges: 1 1 O -0.252073 2 C 0.315642 3 C 0.315575 4 O -0.228147 5 O -0.227421 6 C -0.150675 7 H 0.189340 8 C -0.151428 9 H 0.189151 10 C -0.162377 11 H 0.125680 12 C -0.162306 13 H 0.125921 14 C -0.130098 15 H 0.091494 16 H 0.081335 17 C -0.127340 18 H 0.089310 19 H 0.076640 20 C -0.140408 21 H 0.135345 22 C -0.137976 23 H 0.134815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252073 2 C 0.315642 3 C 0.315575 4 O -0.228147 5 O -0.227421 6 C 0.038665 8 C 0.037723 10 C -0.036697 12 C -0.036385 14 C 0.042731 17 C 0.038610 20 C -0.005062 22 C -0.003161 APT charges: 1 1 O -0.252073 2 C 0.315642 3 C 0.315575 4 O -0.228147 5 O -0.227421 6 C -0.150675 7 H 0.189340 8 C -0.151428 9 H 0.189151 10 C -0.162377 11 H 0.125680 12 C -0.162306 13 H 0.125921 14 C -0.130098 15 H 0.091494 16 H 0.081335 17 C -0.127340 18 H 0.089310 19 H 0.076640 20 C -0.140408 21 H 0.135345 22 C -0.137976 23 H 0.134815 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.252073 2 C 0.315642 3 C 0.315575 4 O -0.228147 5 O -0.227421 6 C 0.038665 8 C 0.037723 10 C -0.036697 12 C -0.036385 14 C 0.042731 17 C 0.038610 20 C -0.005062 22 C -0.003161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6981 Y= -0.0024 Z= -4.0072 Tot= 4.8309 N-N= 4.302949326327D+02 E-N=-7.635435090083D+02 KE=-4.637188509967D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.026 0.525 113.529 -25.742 0.387 58.662 This type of calculation cannot be archived. TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 5 minutes 30.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 19:47:21 2015.