Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\ endo TS\endo_IRC_AM1 Default route: MaxDisk=10GB --------------------------------------------------- # irc=(maxpoints=80,calcall) ram1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=80,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=80,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=80,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.40175 0.76142 -0.51579 C 2.4017 -0.76155 -0.51574 C 1.30335 -1.35726 0.29693 C 0.84594 -0.6986 1.43603 C 0.84605 0.69864 1.43605 C 1.30355 1.35727 0.29698 H 3.37636 1.12951 -0.08828 H 2.35256 -1.14445 -1.5697 H 1.15327 -2.44429 0.19171 H 0.34875 -1.25434 2.24556 H 0.34893 1.25442 2.2456 H 1.15352 2.44429 0.19172 H 3.37623 -1.12966 -0.08806 H 2.35249 1.14425 -1.56977 C -1.46695 -1.1396 -0.24325 C -0.27727 -0.70424 -1.02617 C -0.27728 0.70424 -1.0262 C -1.46693 1.13964 -0.24329 O -2.15485 0.00003 0.21849 H 0.14234 -1.34896 -1.80255 H 0.14239 1.34896 -1.80254 O -1.94944 2.2196 0.05779 O -1.94948 -2.21955 0.05784 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 = 80 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401745 0.761423 -0.515792 2 6 0 2.401699 -0.761546 -0.515743 3 6 0 1.303348 -1.357264 0.296925 4 6 0 0.845942 -0.698601 1.436028 5 6 0 0.846045 0.698635 1.436048 6 6 0 1.303550 1.357266 0.296981 7 1 0 3.376363 1.129508 -0.088275 8 1 0 2.352562 -1.144446 -1.569699 9 1 0 1.153273 -2.444289 0.191712 10 1 0 0.348748 -1.254344 2.245557 11 1 0 0.348933 1.254423 2.245597 12 1 0 1.153522 2.444289 0.191724 13 1 0 3.376234 -1.129662 -0.088063 14 1 0 2.352488 1.144250 -1.569767 15 6 0 -1.466952 -1.139602 -0.243249 16 6 0 -0.277273 -0.704242 -1.026165 17 6 0 -0.277284 0.704238 -1.026202 18 6 0 -1.466928 1.139639 -0.243289 19 8 0 -2.154853 0.000028 0.218492 20 1 0 0.142335 -1.348962 -1.802546 21 1 0 0.142390 1.348955 -1.802543 22 8 0 -1.949441 2.219600 0.057794 23 8 0 -1.949482 -2.219553 0.057844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522969 0.000000 3 C 2.521075 1.490531 0.000000 4 C 2.891677 2.496748 1.393059 0.000000 5 C 2.496763 2.891656 2.394462 1.397236 0.000000 6 C 1.490524 2.521074 2.714530 2.394457 1.393047 7 H 1.126116 2.169973 3.260338 3.473976 2.985251 8 H 2.178411 1.122430 2.151843 3.391619 3.834196 9 H 3.512241 2.211489 1.102368 2.165687 3.394220 10 H 3.987877 3.475951 2.172331 1.100631 2.171805 11 H 3.475968 3.987854 3.395459 2.171802 1.100632 12 H 2.211488 3.512241 3.805959 3.394209 2.165685 13 H 2.169973 1.126116 2.120584 2.985137 3.473822 14 H 1.122429 2.178405 3.292842 3.834134 3.391588 15 C 4.319143 3.896619 2.830853 2.892046 3.398398 16 C 3.096093 2.727766 2.162260 2.706296 3.048344 17 C 2.727817 3.096133 2.915279 3.048306 2.706395 18 C 3.896657 4.319145 3.768393 3.398323 2.892145 19 O 4.677764 4.677741 3.715851 3.312891 3.312987 20 H 3.348790 2.665642 2.399125 3.377335 3.895684 21 H 2.665634 3.348813 3.616519 3.895615 3.377354 22 O 4.624727 5.305525 4.840638 4.269613 3.468092 23 O 5.305512 4.624669 3.373663 3.468008 4.269688 6 7 8 9 10 6 C 0.000000 7 H 2.120578 0.000000 8 H 3.292944 2.900630 0.000000 9 H 3.805980 4.218121 2.496088 0.000000 10 H 3.395453 4.505105 4.310861 2.506294 0.000000 11 H 2.172320 3.824643 4.932097 4.306492 2.508767 12 H 1.102364 2.597705 4.173647 4.888578 4.306481 13 H 3.260228 2.259170 1.800935 2.597705 3.824526 14 H 2.151835 1.800932 2.288696 4.173552 4.932030 15 C 3.768538 5.350755 4.043288 2.959219 3.082870 16 C 2.915396 4.194202 2.721257 2.560752 3.376193 17 C 2.162474 3.796011 3.260232 3.666474 3.864242 18 C 2.831042 4.845782 4.643804 4.460854 3.901562 19 O 3.716020 5.653687 4.982393 4.113283 3.456944 20 H 3.616643 4.420461 2.231849 2.489739 4.054466 21 H 2.399242 3.666804 3.340079 4.403140 4.817350 22 O 3.373838 5.438182 5.698488 5.603269 4.704919 23 O 4.840768 6.293027 4.723593 3.113762 3.316561 11 12 13 14 15 11 H 0.000000 12 H 2.506300 0.000000 13 H 4.504929 4.218039 0.000000 14 H 4.310844 2.496091 2.900720 0.000000 15 C 3.901685 4.460982 4.845682 4.643679 0.000000 16 C 3.864315 3.666562 3.795936 3.260072 1.489239 17 C 3.376318 2.560923 4.194221 2.721171 2.329822 18 C 3.083031 2.959410 5.350705 4.043205 2.279241 19 O 3.457109 4.113450 5.653592 4.982292 1.408960 20 H 4.817443 4.403222 3.666831 3.339920 2.250565 21 H 4.054508 2.489828 4.420490 2.231731 3.348775 22 O 3.316711 3.113969 6.292984 4.723550 3.407002 23 O 4.705049 5.603390 5.438051 5.698354 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408480 0.000000 18 C 2.329822 1.489221 0.000000 19 O 2.360185 2.360178 1.408970 0.000000 20 H 1.092933 2.234820 3.348753 3.343866 0.000000 21 H 2.234837 1.092928 2.250553 3.343877 2.697917 22 O 3.538356 2.503493 1.220568 2.234842 4.535529 23 O 2.503503 3.538355 3.407009 2.234843 2.931668 21 22 23 21 H 0.000000 22 O 2.931661 0.000000 23 O 4.535550 4.439153 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): 1.2578040 0.8581248 0.6509655 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 468.6245387077 Hartrees. Integral buffers will 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) = -0.515047979160E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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=9.77D-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=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-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 -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140040 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140038 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083440 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150347 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083407 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900618 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909900 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861277 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847284 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861275 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900621 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909899 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206853 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206937 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678874 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258667 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826726 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken charges: 1 1 C -0.140040 2 C -0.140038 3 C -0.083440 4 C -0.150347 5 C -0.150369 6 C -0.083407 7 H 0.099382 8 H 0.090100 9 H 0.138723 10 H 0.152716 11 H 0.152715 12 H 0.138725 13 H 0.099379 14 H 0.090101 15 C 0.321116 16 C -0.206853 17 C -0.206937 18 C 0.321126 19 O -0.258667 20 H 0.173270 21 H 0.173274 22 O -0.265265 23 O -0.265265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049443 2 C 0.049441 3 C 0.055283 4 C 0.002369 5 C 0.002346 6 C 0.055318 15 C 0.321116 16 C -0.033582 17 C -0.033663 18 C 0.321126 19 O -0.258667 22 O -0.265265 23 O -0.265265 APT charges: 1 1 C -0.140040 2 C -0.140038 3 C -0.083440 4 C -0.150347 5 C -0.150369 6 C -0.083407 7 H 0.099382 8 H 0.090100 9 H 0.138723 10 H 0.152716 11 H 0.152715 12 H 0.138725 13 H 0.099379 14 H 0.090101 15 C 0.321116 16 C -0.206853 17 C -0.206937 18 C 0.321126 19 O -0.258667 20 H 0.173270 21 H 0.173274 22 O -0.265265 23 O -0.265265 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049443 2 C 0.049441 3 C 0.055283 4 C 0.002369 5 C 0.002346 6 C 0.055318 15 C 0.321116 16 C -0.033582 17 C -0.033663 18 C 0.321126 19 O -0.258667 22 O -0.265265 23 O -0.265265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0001 Z= -1.9277 Tot= 6.1663 N-N= 4.686245387077D+02 E-N=-8.394523580173D+02 KE=-4.711711747122D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.324 0.001 116.029 0.812 -0.002 72.223 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003530 -0.000004027 -0.000000051 2 6 0.000001647 0.000002581 -0.000000907 3 6 0.000006595 -0.000000527 0.000013967 4 6 0.000005089 -0.000010713 -0.000001025 5 6 0.000003513 0.000010126 -0.000000215 6 6 -0.000003629 -0.000002652 0.000004759 7 1 0.000000191 -0.000001671 0.000001160 8 1 0.000001394 0.000000315 -0.000000643 9 1 -0.000001530 0.000000713 -0.000000188 10 1 0.000000132 -0.000000456 0.000000048 11 1 -0.000000104 0.000000550 0.000000002 12 1 -0.000000207 0.000000728 0.000000755 13 1 -0.000000418 0.000001606 0.000000936 14 1 0.000001783 0.000001268 -0.000002088 15 6 -0.000002371 0.000004668 -0.000006240 16 6 -0.000004748 -0.000005366 -0.000003828 17 6 0.000003730 0.000006995 0.000001480 18 6 -0.000003790 -0.000005065 -0.000003936 19 8 0.000000870 0.000000475 -0.000000192 20 1 -0.000006721 0.000001276 -0.000003648 21 1 -0.000006216 -0.000001938 -0.000003201 22 8 0.000000260 -0.000000360 0.000001577 23 8 0.000000998 0.000001476 0.000001477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013967 RMS 0.000003761 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 6 0 2.484332 0.761485 -0.527222 2 6 0 2.484286 -0.761611 -0.527173 3 6 0 1.372764 -1.353316 0.272220 4 6 0 0.926845 -0.693843 1.427710 5 6 0 0.926948 0.693874 1.427730 6 6 0 1.372970 1.353318 0.272281 7 1 0 3.455988 1.130805 -0.095352 8 1 0 2.438790 -1.143806 -1.581775 9 1 0 1.232058 -2.443027 0.178852 10 1 0 0.442149 -1.257056 2.239630 11 1 0 0.442333 1.257129 2.239670 12 1 0 1.232303 2.443024 0.178861 13 1 0 3.455856 -1.130962 -0.095139 14 1 0 2.438715 1.143607 -1.581844 15 6 0 -1.383749 -1.139612 -0.254928 16 6 0 -0.183176 -0.710647 -1.025320 17 6 0 -0.183191 0.710638 -1.025360 18 6 0 -1.383724 1.139645 -0.254969 19 8 0 -2.072031 0.000026 0.205676 20 1 0 0.209410 -1.342743 -1.827649 21 1 0 0.209468 1.342733 -1.827646 22 8 0 -1.867714 2.219352 0.046240 23 8 0 -1.867755 -2.219308 0.046290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523097 0.000000 3 C 2.519340 1.491517 0.000000 4 C 2.892318 2.500355 1.403176 0.000000 5 C 2.500370 2.892297 2.392685 1.387717 0.000000 6 C 1.491508 2.519340 2.706633 2.392678 1.403162 7 H 1.125621 2.170694 3.262788 3.470680 2.984414 8 H 2.178140 1.122644 2.148861 3.397858 3.836646 9 H 3.512212 2.212172 1.102718 2.170817 3.390123 10 H 3.987542 3.474332 2.178535 1.100615 2.168026 11 H 3.474351 3.987518 3.398674 2.168023 1.100616 12 H 2.212172 3.512212 3.800085 3.390112 2.170816 13 H 2.170694 1.125621 2.126891 2.984298 3.470523 14 H 1.122642 2.178133 3.287617 3.836585 3.397828 15 C 4.318607 3.895984 2.814590 2.892892 3.395928 16 C 3.087212 2.714056 2.125460 2.692542 3.036858 17 C 2.714112 3.087254 2.892164 3.036823 2.692645 18 C 3.896022 4.318608 3.753799 3.395853 2.892991 19 O 4.677329 4.677305 3.701699 3.311809 3.311905 20 H 3.360678 2.684029 2.400615 3.396048 3.906425 21 H 2.684019 3.360698 3.609899 3.906355 3.396066 22 O 4.625423 5.306113 4.828635 4.266699 3.470696 23 O 5.306101 4.625364 3.361837 3.470613 4.266775 6 7 8 9 10 6 C 0.000000 7 H 2.126882 0.000000 8 H 3.287723 2.901379 0.000000 9 H 3.800108 4.218214 2.498797 0.000000 10 H 3.398667 4.498582 4.313066 2.505452 0.000000 11 H 2.178522 3.814499 4.934954 4.308340 2.514185 12 H 1.102713 2.596514 4.173824 4.886051 4.308329 13 H 3.262677 2.261768 1.801299 2.596510 3.814377 14 H 2.148853 1.801295 2.287413 4.173729 4.934888 15 C 3.753950 5.348206 4.046275 2.954573 3.093626 16 C 2.892284 4.183216 2.715138 2.540484 3.368901 17 C 2.125687 3.779560 3.259347 3.660418 3.863034 18 C 2.814784 4.842352 4.646093 4.457136 3.911652 19 O 3.701873 5.650511 4.985062 4.109286 3.469630 20 H 3.610030 4.433910 2.251702 2.506487 4.074834 21 H 2.400737 3.685871 3.348612 4.404963 4.832782 22 O 3.362014 5.435695 5.701511 5.600352 4.715065 23 O 4.828770 6.291705 4.727962 3.110701 3.327511 11 12 13 14 15 11 H 0.000000 12 H 2.505461 0.000000 13 H 4.498403 4.218133 0.000000 14 H 4.313050 2.498799 2.901471 0.000000 15 C 3.911773 4.457261 4.842250 4.645968 0.000000 16 C 3.863103 3.660502 3.779478 3.259185 1.489593 17 C 3.369029 2.540656 4.183236 2.715055 2.336307 18 C 3.093787 2.954759 5.348153 4.046190 2.279257 19 O 3.469794 4.109450 5.650412 4.984961 1.408781 20 H 4.832874 4.405045 3.685899 3.348456 2.247858 21 H 4.074876 2.506572 4.433935 2.251580 3.342726 22 O 3.327661 3.110903 6.291660 4.727918 3.406987 23 O 4.715193 5.600471 5.435562 5.701377 1.220958 16 17 18 19 20 16 C 0.000000 17 C 1.421285 0.000000 18 C 2.336309 1.489574 0.000000 19 O 2.363933 2.363924 1.408791 0.000000 20 H 1.094258 2.239235 3.342701 3.338025 0.000000 21 H 2.239256 1.094252 2.247848 3.338038 2.685476 22 O 3.545532 2.502431 1.220958 2.234406 4.529284 23 O 2.502441 3.545528 3.406994 2.234407 2.931659 21 22 23 21 H 0.000000 22 O 2.931653 0.000000 23 O 4.529307 4.438659 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): 1.2598893 0.8602451 0.6520633 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 468.8241032735 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.154855 -0.000003 -0.021650 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) = -0.523840174842E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=2.77D-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 6 0.000412289 0.000064121 0.000065515 2 6 0.000410018 -0.000065599 0.000064723 3 6 -0.007506094 0.002182274 -0.008273857 4 6 -0.000788339 0.002674370 0.002108282 5 6 -0.000790055 -0.002674935 0.002109381 6 6 -0.007513725 -0.002183723 -0.008280334 7 1 -0.000120782 0.000050875 0.000184472 8 1 0.000193180 0.000036093 -0.000016690 9 1 -0.000083104 0.000096587 -0.000013042 10 1 0.000639415 -0.000103576 0.000219994 11 1 0.000639132 0.000103557 0.000219980 12 1 -0.000081986 -0.000095051 -0.000012228 13 1 -0.000121529 -0.000050954 0.000184318 14 1 0.000193537 -0.000034517 -0.000018162 15 6 0.000493691 -0.000064073 -0.000097248 16 6 0.007529144 -0.004722391 0.006885181 17 6 0.007535533 0.004722657 0.006888571 18 6 0.000492339 0.000063549 -0.000095418 19 8 0.000615789 0.000000385 -0.001081741 20 1 -0.000916220 0.000589059 -0.000375258 21 1 -0.000915566 -0.000589638 -0.000375002 22 8 -0.000158593 -0.000267581 -0.000145684 23 8 -0.000158072 0.000268511 -0.000145753 ------------------------------------------------------------------- Cartesian Forces: Max 0.008280334 RMS 0.002805758 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 = 0.000007708 at pt 45 Maximum DWI gradient std dev = 0.028042998 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.25886 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485030 0.761558 -0.527125 2 6 0 2.484981 -0.761685 -0.527076 3 6 0 1.360323 -1.349590 0.258720 4 6 0 0.925631 -0.689285 1.430970 5 6 0 0.925730 0.689315 1.430989 6 6 0 1.360515 1.349589 0.258769 7 1 0 3.453923 1.132019 -0.091575 8 1 0 2.442629 -1.143051 -1.582335 9 1 0 1.230515 -2.442072 0.178506 10 1 0 0.454167 -1.259940 2.245156 11 1 0 0.454347 1.260013 2.245193 12 1 0 1.230768 2.442073 0.178520 13 1 0 3.453791 -1.132179 -0.091372 14 1 0 2.442567 1.142861 -1.582403 15 6 0 -1.382851 -1.139600 -0.255195 16 6 0 -0.171022 -0.717688 -1.013469 17 6 0 -0.171027 0.717681 -1.013502 18 6 0 -1.382826 1.139634 -0.255232 19 8 0 -2.071279 0.000027 0.204359 20 1 0 0.194024 -1.335666 -1.840548 21 1 0 0.194092 1.335654 -1.840544 22 8 0 -1.867960 2.219099 0.046101 23 8 0 -1.868001 -2.219054 0.046152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523243 0.000000 3 C 2.517829 1.492637 0.000000 4 C 2.893235 2.504149 1.413906 0.000000 5 C 2.504165 2.893213 2.391698 1.378600 0.000000 6 C 1.492630 2.517827 2.699179 2.391691 1.413894 7 H 1.125033 2.171318 3.265616 3.468076 2.984283 8 H 2.177797 1.122855 2.145583 3.403997 3.839097 9 H 3.512117 2.212518 1.103087 2.175749 3.386325 10 H 3.987029 3.472426 2.185197 1.100375 2.164449 11 H 3.472445 3.987005 3.402484 2.164446 1.100375 12 H 2.212518 3.512119 3.794723 3.386317 2.175750 13 H 2.171317 1.125032 2.133645 2.984171 3.467927 14 H 1.122857 2.177799 3.282271 3.839046 3.403973 15 C 4.318431 3.895749 2.798786 2.893963 3.393772 16 C 3.078849 2.700531 2.088727 2.679317 3.026202 17 C 2.700578 3.078881 2.870050 3.026161 2.679405 18 C 3.895790 4.318431 3.739686 3.393699 2.894055 19 O 4.677066 4.677040 3.687860 3.310769 3.310861 20 H 3.372260 2.702434 2.401536 3.414072 3.916490 21 H 2.702415 3.372269 3.602435 3.916418 3.414084 22 O 4.626179 5.306760 4.816903 4.263884 3.473162 23 O 5.306747 4.626118 3.350108 3.473081 4.263955 6 7 8 9 10 6 C 0.000000 7 H 2.133643 0.000000 8 H 3.282360 2.901899 0.000000 9 H 3.794738 4.217892 2.501447 0.000000 10 H 3.402476 4.492251 4.314781 2.504236 0.000000 11 H 2.185187 3.804514 4.937403 4.310344 2.519953 12 H 1.103085 2.594535 4.174006 4.884145 4.310336 13 H 3.265513 2.264197 1.801538 2.594535 3.804396 14 H 2.145575 1.801534 2.285912 4.173921 4.937348 15 C 3.739823 5.346158 4.049148 2.951984 3.104975 16 C 2.870163 4.172713 2.708452 2.521629 3.362074 17 C 2.088924 3.763228 3.258387 3.656397 3.862733 18 C 2.798964 4.839523 4.648221 4.454919 3.922301 19 O 3.688020 5.647728 4.987410 4.106867 3.482850 20 H 3.602559 4.446945 2.271563 2.524882 4.094679 21 H 2.401635 3.704977 3.356570 4.407034 4.847442 22 O 3.350273 5.433520 5.704124 5.598625 4.725656 23 O 4.817026 6.290590 4.731942 3.109350 3.338859 11 12 13 14 15 11 H 0.000000 12 H 2.504244 0.000000 13 H 4.492080 4.217813 0.000000 14 H 4.314770 2.501451 2.901991 0.000000 15 C 3.922420 4.455053 4.839421 4.648111 0.000000 16 C 3.862806 3.656493 3.763155 3.258248 1.490476 17 C 3.362188 2.521799 4.172722 2.708376 2.343723 18 C 3.105128 2.952179 5.346106 4.049078 2.279235 19 O 3.483009 4.107039 5.647632 4.987323 1.408501 20 H 4.847535 4.407129 3.705012 3.356439 2.244620 21 H 4.094716 2.524971 4.446958 2.271442 3.335710 22 O 3.339006 3.109561 6.290548 4.731909 3.406901 23 O 4.725779 5.598749 5.433386 5.704004 1.221229 16 17 18 19 20 16 C 0.000000 17 C 1.435369 0.000000 18 C 2.343724 1.490462 0.000000 19 O 2.368374 2.368368 1.408508 0.000000 20 H 1.095086 2.243546 3.335685 3.331264 0.000000 21 H 2.243563 1.095080 2.244618 3.331281 2.671319 22 O 3.553450 2.501319 1.221229 2.233980 4.521900 23 O 2.501326 3.553448 3.406907 2.233981 2.931204 21 22 23 21 H 0.000000 22 O 2.931205 0.000000 23 O 4.521923 4.438153 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): 1.2617334 0.8622263 0.6530716 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 469.0028980572 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= -0.000060 0.000000 -0.000072 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) = -0.550985431273E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=2.45D-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 6 0.000772797 0.000095689 0.000088416 2 6 0.000771974 -0.000095927 0.000088070 3 6 -0.015491602 0.004700228 -0.016341262 4 6 -0.001427489 0.004611807 0.003677801 5 6 -0.001429220 -0.004612210 0.003676945 6 6 -0.015493822 -0.004699360 -0.016342355 7 1 -0.000250614 0.000133339 0.000406452 8 1 0.000416859 0.000084130 -0.000052158 9 1 -0.000162756 0.000181231 -0.000039579 10 1 0.001303573 -0.000267095 0.000510171 11 1 0.001303392 0.000266896 0.000510013 12 1 -0.000163146 -0.000181464 -0.000039902 13 1 -0.000250619 -0.000133436 0.000406062 14 1 0.000417298 -0.000084060 -0.000052123 15 6 0.001107359 -0.000092409 -0.000129134 16 6 0.015148735 -0.008513820 0.014268462 17 6 0.015149658 0.008513149 0.014269190 18 6 0.001107900 0.000092624 -0.000127931 19 8 0.001240134 0.000000262 -0.002277695 20 1 -0.001647438 0.000965543 -0.000958082 21 1 -0.001647252 -0.000965515 -0.000958129 22 8 -0.000387955 -0.000517603 -0.000291663 23 8 -0.000387763 0.000518001 -0.000291568 ------------------------------------------------------------------- Cartesian Forces: Max 0.016342355 RMS 0.005606401 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 = 0.000006857 at pt 13 Maximum DWI gradient std dev = 0.015243475 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51764 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485612 0.761620 -0.527051 2 6 0 2.485562 -0.761747 -0.527003 3 6 0 1.347557 -1.345693 0.245295 4 6 0 0.924486 -0.685459 1.433883 5 6 0 0.924584 0.685490 1.433901 6 6 0 1.347749 1.345693 0.245344 7 1 0 3.451444 1.133410 -0.087427 8 1 0 2.446766 -1.142242 -1.582900 9 1 0 1.228919 -2.440782 0.177985 10 1 0 0.466829 -1.262978 2.250663 11 1 0 0.467007 1.263048 2.250699 12 1 0 1.229168 2.440782 0.177996 13 1 0 3.451311 -1.133571 -0.087226 14 1 0 2.446708 1.142053 -1.582968 15 6 0 -1.381884 -1.139623 -0.255251 16 6 0 -0.158650 -0.724432 -1.001538 17 6 0 -0.158655 0.724424 -1.001570 18 6 0 -1.381859 1.139657 -0.255287 19 8 0 -2.070524 0.000027 0.202921 20 1 0 0.179300 -1.327952 -1.851867 21 1 0 0.179370 1.327940 -1.851863 22 8 0 -1.868219 2.218796 0.045916 23 8 0 -1.868259 -2.218751 0.045966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523368 0.000000 3 C 2.516437 1.494152 0.000000 4 C 2.894204 2.507559 1.423953 0.000000 5 C 2.507576 2.894182 2.391108 1.370949 0.000000 6 C 1.494144 2.516435 2.691387 2.391100 1.423940 7 H 1.124424 2.172044 3.268485 3.465283 2.983302 8 H 2.177388 1.123032 2.142883 3.409834 3.841709 9 H 3.511657 2.212537 1.103551 2.179706 3.382827 10 H 3.986249 3.470151 2.191810 1.100049 2.161750 11 H 3.470171 3.986224 3.406251 2.161748 1.100049 12 H 2.212538 3.511658 3.788923 3.382820 2.179707 13 H 2.172044 1.124423 2.140408 2.983190 3.465135 14 H 1.123033 2.177390 3.277127 3.841660 3.409811 15 C 4.318116 3.895354 2.782600 2.894612 3.391764 16 C 3.070116 2.686715 2.051638 2.665704 3.015401 17 C 2.686763 3.070147 2.847584 3.015361 2.665791 18 C 3.895394 4.318115 3.725220 3.391692 2.894703 19 O 4.676671 4.676645 3.673696 3.309871 3.309961 20 H 3.382384 2.719319 2.400672 3.429905 3.925005 21 H 2.719300 3.382391 3.593195 3.924934 3.429917 22 O 4.626823 5.307286 4.804847 4.261496 3.475238 23 O 5.307273 4.626761 3.338179 3.475158 4.261566 6 7 8 9 10 6 C 0.000000 7 H 2.140405 0.000000 8 H 3.277215 2.902484 0.000000 9 H 3.788938 4.217216 2.504012 0.000000 10 H 3.406243 4.485228 4.316357 2.502799 0.000000 11 H 2.191799 3.793481 4.939772 4.312193 2.526025 12 H 1.103547 2.591945 4.173890 4.881564 4.312186 13 H 3.268383 2.266982 1.801729 2.591942 3.793364 14 H 2.142874 1.801725 2.284295 4.173808 4.939719 15 C 3.725357 5.343772 4.052311 2.949068 3.116498 16 C 2.847696 4.161725 2.701988 2.502495 3.355305 17 C 2.051834 3.746430 3.257392 3.651745 3.862385 18 C 2.782776 4.836221 4.650591 4.452351 3.933203 19 O 3.673855 5.644554 4.989975 4.104205 3.496654 20 H 3.593319 4.458528 2.290902 2.541730 4.113107 21 H 2.400771 3.722572 3.363811 4.407392 4.860680 22 O 3.338342 5.430898 5.706901 5.596550 4.736676 23 O 4.804968 6.289199 4.736193 3.107932 3.350646 11 12 13 14 15 11 H 0.000000 12 H 2.502807 0.000000 13 H 4.485058 4.217139 0.000000 14 H 4.316348 2.504016 2.902574 0.000000 15 C 3.933320 4.452482 4.836119 4.650484 0.000000 16 C 3.862457 3.651838 3.746356 3.257256 1.491855 17 C 3.355417 2.502661 4.161734 2.701917 2.351160 18 C 3.116648 2.949258 5.343721 4.052243 2.279280 19 O 3.496810 4.104372 5.644457 4.989891 1.408172 20 H 4.860771 4.407484 3.722606 3.363684 2.240970 21 H 4.113145 2.541814 4.458541 2.290782 3.327995 22 O 3.350791 3.108139 6.289157 4.736163 3.406787 23 O 4.736796 5.596671 5.430763 5.706783 1.221396 16 17 18 19 20 16 C 0.000000 17 C 1.448857 0.000000 18 C 2.351162 1.491840 0.000000 19 O 2.372936 2.372930 1.408180 0.000000 20 H 1.096131 2.247101 3.327969 3.323761 0.000000 21 H 2.247119 1.096125 2.240969 3.323780 2.655892 22 O 3.561233 2.500597 1.221397 2.233498 4.513683 23 O 2.500603 3.561230 3.406793 2.233500 2.930493 21 22 23 21 H 0.000000 22 O 2.930496 0.000000 23 O 4.513708 4.437547 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): 1.2636818 0.8642846 0.6541021 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 469.1999222641 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.594723269492E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=9.87D-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=9.96D-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=4.20D-08 Max=5.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.42D-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 6 0.000864244 0.000104621 0.000080946 2 6 0.000863128 -0.000104941 0.000080573 3 6 -0.022451690 0.006992686 -0.022925276 4 6 -0.001855973 0.005475388 0.004527750 5 6 -0.001857592 -0.005475908 0.004527184 6 6 -0.022451936 -0.006990578 -0.022924147 7 1 -0.000410704 0.000214798 0.000638908 8 1 0.000636503 0.000123093 -0.000079226 9 1 -0.000246982 0.000267994 -0.000095073 10 1 0.001911870 -0.000422081 0.000743476 11 1 0.001911684 0.000421765 0.000743360 12 1 -0.000247637 -0.000268005 -0.000095570 13 1 -0.000410837 -0.000214891 0.000638558 14 1 0.000636896 -0.000123089 -0.000079236 15 6 0.001771310 -0.000107317 0.000134976 16 6 0.021651447 -0.011254875 0.020497038 17 6 0.021650412 0.011253244 0.020495903 18 6 0.001771851 0.000107435 0.000135875 19 8 0.001753929 0.000000249 -0.003505689 20 1 -0.002139453 0.001316502 -0.001266510 21 1 -0.002139321 -0.001316428 -0.001266776 22 8 -0.000605572 -0.000794499 -0.000503559 23 8 -0.000605577 0.000794836 -0.000503486 ------------------------------------------------------------------- Cartesian Forces: Max 0.022925276 RMS 0.007938747 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 = 0.000009289 at pt 28 Maximum DWI gradient std dev = 0.008994156 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77643 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486021 0.761668 -0.527015 2 6 0 2.485971 -0.761795 -0.526967 3 6 0 1.334420 -1.341559 0.232007 4 6 0 0.923454 -0.682391 1.436340 5 6 0 0.923551 0.682421 1.436358 6 6 0 1.334612 1.341560 0.232057 7 1 0 3.448414 1.134982 -0.082738 8 1 0 2.451308 -1.141421 -1.583467 9 1 0 1.227058 -2.439102 0.177099 10 1 0 0.480119 -1.266173 2.256059 11 1 0 0.480296 1.266241 2.256094 12 1 0 1.227302 2.439101 0.177106 13 1 0 3.448281 -1.135144 -0.082540 14 1 0 2.451253 1.141232 -1.583535 15 6 0 -1.380774 -1.139664 -0.255067 16 6 0 -0.146078 -0.730715 -0.989469 17 6 0 -0.146083 0.730706 -0.989502 18 6 0 -1.380749 1.139699 -0.255103 19 8 0 -2.069763 0.000027 0.201325 20 1 0 0.165643 -1.319753 -1.861312 21 1 0 0.165713 1.319742 -1.861310 22 8 0 -1.868495 2.218438 0.045672 23 8 0 -1.868535 -2.218393 0.045722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523464 0.000000 3 C 2.515127 1.496074 0.000000 4 C 2.895115 2.510446 1.433114 0.000000 5 C 2.510463 2.895093 2.390768 1.364812 0.000000 6 C 1.496064 2.515124 2.683120 2.390759 1.433100 7 H 1.123809 2.172879 3.271284 3.462062 2.981174 8 H 2.176935 1.123169 2.140897 3.415301 3.844449 9 H 3.510797 2.212222 1.104147 2.182635 3.379608 10 H 3.985133 3.467430 2.198250 1.099675 2.159991 11 H 3.467452 3.985108 3.409850 2.159989 1.099676 12 H 2.212225 3.510798 3.782576 3.379602 2.182637 13 H 2.172878 1.123808 2.147081 2.981062 3.461915 14 H 1.123171 2.176937 3.272271 3.844401 3.415280 15 C 4.317537 3.894667 2.765914 2.894723 3.389812 16 C 3.060885 2.672556 2.014202 2.651562 3.004280 17 C 2.672607 3.060916 2.824581 3.004241 2.651649 18 C 3.894708 4.317535 3.710264 3.389740 2.894812 19 O 4.676082 4.676056 3.659133 3.309124 3.309214 20 H 3.390695 2.734176 2.397602 3.443111 3.931634 21 H 2.734157 3.390703 3.581951 3.931565 3.443125 22 O 4.627305 5.307643 4.792386 4.259548 3.476906 23 O 5.307631 4.627242 3.326028 3.476826 4.259617 6 7 8 9 10 6 C 0.000000 7 H 2.147075 0.000000 8 H 3.272359 2.903174 0.000000 9 H 3.782591 4.216162 2.506463 0.000000 10 H 3.409841 4.477309 4.317767 2.501151 0.000000 11 H 2.198239 3.781149 4.942059 4.313866 2.532414 12 H 1.104143 2.588742 4.173482 4.878203 4.313859 13 H 3.271182 2.270126 1.801881 2.588735 3.781031 14 H 2.140886 1.801878 2.282653 4.173401 4.942009 15 C 3.710402 5.340859 4.055799 2.945520 3.128048 16 C 2.824694 4.150104 2.695909 2.482935 3.348476 17 C 2.014400 3.729085 3.256393 3.646115 3.861777 18 C 2.766090 4.832241 4.653248 4.449187 3.944234 19 O 3.659293 5.640842 4.992842 4.101093 3.510996 20 H 3.582076 4.468292 2.309387 2.556298 4.129710 21 H 2.397704 3.738125 3.370232 4.405731 4.872221 22 O 3.326191 5.427696 5.709943 5.593961 4.748085 23 O 4.792509 6.287414 4.740798 3.106230 3.362810 11 12 13 14 15 11 H 0.000000 12 H 2.501161 0.000000 13 H 4.477141 4.216087 0.000000 14 H 4.317760 2.506467 2.903264 0.000000 15 C 3.944350 4.449314 4.832138 4.653143 0.000000 16 C 3.861846 3.646204 3.729008 3.256260 1.493673 17 C 3.348588 2.483099 4.150112 2.695842 2.358419 18 C 3.128196 2.945706 5.340807 4.055733 2.279363 19 O 3.511151 4.101257 5.640745 4.992760 1.407798 20 H 4.872309 4.405820 3.738158 3.370106 2.236931 21 H 4.129751 2.556380 4.468303 2.309267 3.319686 22 O 3.362955 3.106433 6.287373 4.740771 3.406636 23 O 4.748203 5.594079 5.427560 5.709827 1.221491 16 17 18 19 20 16 C 0.000000 17 C 1.461421 0.000000 18 C 2.358422 1.493659 0.000000 19 O 2.377507 2.377499 1.407806 0.000000 20 H 1.097381 2.249801 3.319659 3.315619 0.000000 21 H 2.249821 1.097374 2.236931 3.315639 2.639494 22 O 3.568717 2.500327 1.221491 2.232954 4.504786 23 O 2.500333 3.568713 3.406642 2.232956 2.929541 21 22 23 21 H 0.000000 22 O 2.929545 0.000000 23 O 4.504812 4.436832 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): 1.2658125 0.8664616 0.6551759 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 469.4231823245 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= -0.000012 0.000000 -0.000001 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) = -0.651545668725E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=9.88D-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=3.89D-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=3.06D-08 Max=2.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.49D-09 Max=6.40D-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 6 0.000645918 0.000093155 0.000022915 2 6 0.000644392 -0.000093442 0.000022493 3 6 -0.028121982 0.009008353 -0.027738080 4 6 -0.002035682 0.005395582 0.004593278 5 6 -0.002037059 -0.005396214 0.004593139 6 6 -0.028120810 -0.009005056 -0.027735363 7 1 -0.000600065 0.000292478 0.000880355 8 1 0.000846574 0.000146070 -0.000096010 9 1 -0.000359556 0.000374754 -0.000193326 10 1 0.002424971 -0.000550282 0.000893292 11 1 0.002424804 0.000549859 0.000893228 12 1 -0.000360296 -0.000374700 -0.000193861 13 1 -0.000600328 -0.000292581 0.000880067 14 1 0.000846922 -0.000146103 -0.000096054 15 6 0.002531603 -0.000124825 0.000668003 16 6 0.026746717 -0.012737223 0.025409885 17 6 0.026744361 0.012734847 0.025407233 18 6 0.002532038 0.000124829 0.000668611 19 8 0.002154885 0.000000222 -0.004731007 20 1 -0.002358267 0.001611176 -0.001290920 21 1 -0.002358239 -0.001611152 -0.001291349 22 8 -0.000795356 -0.001095345 -0.000783288 23 8 -0.000795545 0.001095601 -0.000783240 ------------------------------------------------------------------- Cartesian Forces: Max 0.028121982 RMS 0.009722352 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 = 0.000007982 at pt 67 Maximum DWI gradient std dev = 0.005999743 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.03521 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486214 0.761701 -0.527021 2 6 0 2.486164 -0.761828 -0.526973 3 6 0 1.320945 -1.337188 0.218885 4 6 0 0.922543 -0.679991 1.438312 5 6 0 0.922640 0.680020 1.438329 6 6 0 1.321138 1.337191 0.218937 7 1 0 3.444770 1.136715 -0.077452 8 1 0 2.456266 -1.140641 -1.584015 9 1 0 1.224798 -2.437023 0.175736 10 1 0 0.493930 -1.269489 2.261225 11 1 0 0.494106 1.269555 2.261259 12 1 0 1.225039 2.437022 0.175740 13 1 0 3.444634 -1.136878 -0.077255 14 1 0 2.456212 1.140451 -1.584084 15 6 0 -1.379472 -1.139715 -0.254626 16 6 0 -0.133361 -0.736497 -0.977254 17 6 0 -0.133367 0.736486 -0.977288 18 6 0 -1.379447 1.139749 -0.254662 19 8 0 -2.068995 0.000027 0.199558 20 1 0 0.153372 -1.311238 -1.868745 21 1 0 0.153442 1.311226 -1.868746 22 8 0 -1.868786 2.218028 0.045360 23 8 0 -1.868826 -2.217982 0.045410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523530 0.000000 3 C 2.513874 1.498358 0.000000 4 C 2.895872 2.512757 1.441400 0.000000 5 C 2.512775 2.895850 2.390569 1.360011 0.000000 6 C 1.498347 2.513871 2.674378 2.390559 1.441386 7 H 1.123199 2.173813 3.273934 3.458264 2.977802 8 H 2.176474 1.123268 2.139633 3.420375 3.847256 9 H 3.509540 2.211587 1.104872 2.184632 3.376595 10 H 3.983622 3.464211 2.204470 1.099274 2.159059 11 H 3.464234 3.983597 3.413219 2.159057 1.099275 12 H 2.211592 3.509542 3.775675 3.376590 2.184636 13 H 2.173812 1.123198 2.153574 2.977689 3.458116 14 H 1.123269 2.176476 3.267755 3.847210 3.420354 15 C 4.316609 3.893598 2.748720 2.894246 3.387809 16 C 3.051144 2.658064 1.976508 2.636870 2.992774 17 C 2.658117 3.051176 2.801067 2.992737 2.636958 18 C 3.893640 4.316606 3.694804 3.387738 2.894334 19 O 4.675253 4.675226 3.644202 3.308509 3.308598 20 H 3.396977 2.746656 2.392091 3.453509 3.936194 21 H 2.746640 3.396984 3.568664 3.936127 3.453525 22 O 4.627584 5.307795 4.779545 4.257974 3.478202 23 O 5.307784 4.627520 3.313689 3.478123 4.258042 6 7 8 9 10 6 C 0.000000 7 H 2.153567 0.000000 8 H 3.267843 2.904001 0.000000 9 H 3.775690 4.214734 2.508753 0.000000 10 H 3.413208 4.468410 4.318939 2.499313 0.000000 11 H 2.204458 3.767443 4.944213 4.315325 2.539043 12 H 1.104867 2.584978 4.172808 4.874045 4.315321 13 H 3.273833 2.273593 1.802002 2.584967 3.767324 14 H 2.139622 1.801999 2.281091 4.172728 4.944164 15 C 3.694944 5.337306 4.059576 2.941163 3.139423 16 C 2.801181 4.137824 2.690289 2.462878 3.341454 17 C 1.976711 3.711193 3.255445 3.639400 3.860751 18 C 2.748897 4.827471 4.656184 4.445293 3.955205 19 O 3.644363 5.636523 4.996022 4.097420 3.525722 20 H 3.568790 4.475992 2.326692 2.568122 4.144198 21 H 2.392197 3.751270 3.375755 4.401940 4.881873 22 O 3.313852 5.423854 5.713282 5.590774 4.759753 23 O 4.779669 6.285173 4.745747 3.104106 3.375217 11 12 13 14 15 11 H 0.000000 12 H 2.499327 0.000000 13 H 4.468241 4.214662 0.000000 14 H 4.318934 2.508758 2.904090 0.000000 15 C 3.955319 4.445417 4.827367 4.656080 0.000000 16 C 3.860819 3.639487 3.711112 3.255313 1.495850 17 C 3.341568 2.463040 4.137831 2.690225 2.365406 18 C 3.139571 2.941345 5.337252 4.059512 2.279463 19 O 3.525875 4.097581 5.636425 4.995942 1.407386 20 H 4.881959 4.402027 3.751300 3.375630 2.232579 21 H 4.144241 2.568202 4.476003 2.326574 3.310940 22 O 3.375362 3.104305 6.285130 4.745721 3.406443 23 O 4.759869 5.590890 5.423716 5.713167 1.221536 16 17 18 19 20 16 C 0.000000 17 C 1.472982 0.000000 18 C 2.365410 1.495835 0.000000 19 O 2.382023 2.382014 1.407394 0.000000 20 H 1.098772 2.251685 3.310911 3.306994 0.000000 21 H 2.251707 1.098765 2.232582 3.307016 2.622464 22 O 3.575843 2.500491 1.221537 2.232350 4.495402 23 O 2.500497 3.575837 3.406449 2.232352 2.928389 21 22 23 21 H 0.000000 22 O 2.928395 0.000000 23 O 4.495429 4.436010 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): 1.2681579 0.8687755 0.6563027 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 469.6763387352 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.718208951888E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=4.61D-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=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.86D-07 Max=1.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.51D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-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 6 0.000180116 0.000069144 -0.000068152 2 6 0.000178179 -0.000069342 -0.000068639 3 6 -0.032671567 0.010760508 -0.031147566 4 6 -0.002029459 0.004817314 0.004100915 5 6 -0.002030521 -0.004818061 0.004101186 6 6 -0.032669442 -0.010756249 -0.031143738 7 1 -0.000807017 0.000361338 0.001121527 8 1 0.001041094 0.000152146 -0.000102295 9 1 -0.000497578 0.000490313 -0.000323363 10 1 0.002841878 -0.000650292 0.000966386 11 1 0.002841742 0.000649774 0.000966382 12 1 -0.000498330 -0.000490193 -0.000323878 13 1 -0.000807406 -0.000361454 0.001121293 14 1 0.001041412 -0.000152208 -0.000102368 15 6 0.003379906 -0.000135939 0.001371996 16 6 0.030635090 -0.013289107 0.029271941 17 6 0.030631866 0.013286180 0.029268140 18 6 0.003380213 0.000135824 0.001372351 19 8 0.002470982 0.000000193 -0.005919395 20 1 -0.002355295 0.001834229 -0.001120323 21 1 -0.002355381 -0.001834282 -0.001120888 22 8 -0.000950055 -0.001399450 -0.001110769 23 8 -0.000950427 0.001399615 -0.001110741 ------------------------------------------------------------------- Cartesian Forces: Max 0.032671567 RMS 0.011073403 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 = 0.000006152 at pt 45 Maximum DWI gradient std dev = 0.004343367 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.29400 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486166 0.761720 -0.527066 2 6 0 2.486114 -0.761848 -0.527018 3 6 0 1.307190 -1.332602 0.205942 4 6 0 0.921754 -0.678134 1.439808 5 6 0 0.921851 0.678163 1.439826 6 6 0 1.307383 1.332607 0.205995 7 1 0 3.440491 1.138577 -0.071566 8 1 0 2.461608 -1.139944 -1.584519 9 1 0 1.222074 -2.434571 0.173854 10 1 0 0.508137 -1.272881 2.266055 11 1 0 0.508313 1.272943 2.266090 12 1 0 1.222310 2.434571 0.173856 13 1 0 3.440354 -1.138739 -0.071370 14 1 0 2.461556 1.139754 -1.584589 15 6 0 -1.377952 -1.139766 -0.253928 16 6 0 -0.120558 -0.741792 -0.964900 17 6 0 -0.120566 0.741780 -0.964937 18 6 0 -1.377927 1.139800 -0.253963 19 8 0 -2.068217 0.000027 0.197622 20 1 0 0.142677 -1.302575 -1.874186 21 1 0 0.142747 1.302563 -1.874190 22 8 0 -1.869088 2.217567 0.044977 23 8 0 -1.869128 -2.217521 0.045027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523568 0.000000 3 C 2.512662 1.500951 0.000000 4 C 2.896404 2.514485 1.448901 0.000000 5 C 2.514503 2.896382 2.390425 1.356297 0.000000 6 C 1.500939 2.512659 2.665208 2.390414 1.448886 7 H 1.122603 2.174830 3.276387 3.453799 2.973186 8 H 2.176037 1.123328 2.139053 3.425051 3.850069 9 H 3.507919 2.210661 1.105717 2.185841 3.373712 10 H 3.981674 3.460463 2.210457 1.098857 2.158793 11 H 3.460487 3.981648 3.416326 2.158791 1.098858 12 H 2.210668 3.507922 3.768266 3.373708 2.185847 13 H 2.174829 1.122602 2.159831 2.973072 3.453651 14 H 1.123329 2.176039 3.263603 3.850024 3.425032 15 C 4.315282 3.892096 2.731054 2.893181 3.385670 16 C 3.040930 2.643271 1.938657 2.621658 2.980872 17 C 2.643327 3.040962 2.777140 2.980836 2.621748 18 C 3.892138 4.315279 3.678877 3.385599 2.893269 19 O 4.674158 4.674130 3.628959 3.307999 3.308088 20 H 3.401174 2.756618 2.384098 3.461133 3.938668 21 H 2.756604 3.401181 3.553445 3.938603 3.461153 22 O 4.627629 5.307718 4.766377 4.256693 3.479182 23 O 5.307707 4.627565 3.301208 3.479102 4.256761 6 7 8 9 10 6 C 0.000000 7 H 2.159823 0.000000 8 H 3.263692 2.904978 0.000000 9 H 3.768280 4.212955 2.510853 0.000000 10 H 3.416314 4.458509 4.319797 2.497306 0.000000 11 H 2.210444 3.752380 4.946168 4.316546 2.545824 12 H 1.105711 2.580728 4.171918 4.869142 4.316543 13 H 3.276285 2.277316 1.802100 2.580713 3.752259 14 H 2.139041 1.802097 2.279698 4.171838 4.946121 15 C 3.679019 5.333057 4.063582 2.935924 3.150455 16 C 2.777255 4.124913 2.685151 2.442319 3.334124 17 C 1.938865 3.692788 3.254596 3.631629 3.859201 18 C 2.731232 4.821869 4.659361 4.440626 3.965950 19 O 3.629121 5.631574 4.999488 4.093146 3.540665 20 H 3.553572 4.481544 2.342605 2.577010 4.156445 21 H 2.384209 3.761843 3.380365 4.396089 4.889586 22 O 3.301371 5.419357 5.716910 5.586974 4.771542 23 O 4.766503 6.282440 4.750987 3.101489 3.387728 11 12 13 14 15 11 H 0.000000 12 H 2.497321 0.000000 13 H 4.458340 4.212885 0.000000 14 H 4.319794 2.510858 2.905066 0.000000 15 C 3.966062 4.440749 4.821763 4.659259 0.000000 16 C 3.859266 3.631714 3.692703 3.254465 1.498301 17 C 3.334240 2.442480 4.124920 2.685090 2.372081 18 C 3.150602 2.936102 5.333002 4.063520 2.279566 19 O 3.540817 4.093305 5.631474 4.999410 1.406944 20 H 4.889669 4.396174 3.761869 3.380242 2.228016 21 H 4.156493 2.577090 4.481554 2.342488 3.301931 22 O 3.387874 3.101684 6.282396 4.750962 3.406206 23 O 4.771655 5.587089 5.419217 5.716797 1.221550 16 17 18 19 20 16 C 0.000000 17 C 1.483572 0.000000 18 C 2.372087 1.498285 0.000000 19 O 2.386447 2.386438 1.406951 0.000000 20 H 1.100259 2.252869 3.301901 3.298062 0.000000 21 H 2.252893 1.100251 2.228020 3.298085 2.605138 22 O 3.582599 2.501040 1.221550 2.231689 4.485731 23 O 2.501045 3.582591 3.406212 2.231691 2.927092 21 22 23 21 H 0.000000 22 O 2.927099 0.000000 23 O 4.485758 4.435088 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): 1.2707252 0.8712314 0.6574856 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 469.9603915781 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000039 0.000000 0.000070 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) = -0.792345832375E-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=5.99D-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=1.41D-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 6 -0.000453972 0.000039645 -0.000170594 2 6 -0.000456280 -0.000039718 -0.000171158 3 6 -0.036325813 0.012261062 -0.033580244 4 6 -0.001910387 0.004088708 0.003298242 5 6 -0.001911140 -0.004089563 0.003298852 6 6 -0.036323330 -0.012256147 -0.033575872 7 1 -0.001020335 0.000418697 0.001353589 8 1 0.001215466 0.000143315 -0.000098677 9 1 -0.000649475 0.000603308 -0.000468554 10 1 0.003175884 -0.000725963 0.000978680 11 1 0.003175786 0.000725363 0.000978738 12 1 -0.000650201 -0.000603129 -0.000469022 13 1 -0.001020837 -0.000418820 0.001353394 14 1 0.001215768 -0.000143402 -0.000098780 15 6 0.004280131 -0.000135808 0.002160070 16 6 0.033591892 -0.013299694 0.032360275 17 6 0.033588342 0.013296467 0.032355805 18 6 0.004280352 0.000135582 0.002160225 19 8 0.002732909 0.000000164 -0.007047624 20 1 -0.002201898 0.001989975 -0.000842350 21 1 -0.002202082 -0.001990112 -0.000843012 22 8 -0.001065121 -0.001692186 -0.001466001 23 8 -0.001065660 0.001692255 -0.001465983 ------------------------------------------------------------------- Cartesian Forces: Max 0.036325813 RMS 0.012116914 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 = 0.000004514 at pt 45 Maximum DWI gradient std dev = 0.003250451 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.55279 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485865 0.761727 -0.527147 2 6 0 2.485813 -0.761854 -0.527099 3 6 0 1.293216 -1.327836 0.193178 4 6 0 0.921081 -0.676701 1.440862 5 6 0 0.921177 0.676729 1.440880 6 6 0 1.293411 1.327842 0.193233 7 1 0 3.435589 1.140531 -0.065115 8 1 0 2.467285 -1.139363 -1.584957 9 1 0 1.218871 -2.431795 0.171466 10 1 0 0.522635 -1.276311 2.270477 11 1 0 0.522811 1.276371 2.270512 12 1 0 1.219104 2.431796 0.171466 13 1 0 3.435449 -1.140695 -0.064920 14 1 0 2.467234 1.139173 -1.585027 15 6 0 -1.376207 -1.139814 -0.252982 16 6 0 -0.107725 -0.746650 -0.952424 17 6 0 -0.107734 0.746636 -0.952462 18 6 0 -1.376182 1.139848 -0.253017 19 8 0 -2.067428 0.000027 0.195523 20 1 0 0.133608 -1.293900 -1.877771 21 1 0 0.133677 1.293888 -1.877778 22 8 0 -1.869394 2.217060 0.044520 23 8 0 -1.869435 -2.217014 0.044570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523581 0.000000 3 C 2.511484 1.503802 0.000000 4 C 2.896667 2.515652 1.455739 0.000000 5 C 2.515671 2.896644 2.390284 1.353430 0.000000 6 C 1.503789 2.511480 2.655678 2.390272 1.455723 7 H 1.122025 2.175908 3.278614 3.448630 2.967389 8 H 2.175650 1.123352 2.139094 3.429342 3.852834 9 H 3.505983 2.209488 1.106672 2.186413 3.370898 10 H 3.979268 3.456178 2.216218 1.098432 2.159036 11 H 3.456203 3.979242 3.419172 2.159034 1.098433 12 H 2.209496 3.505987 3.760425 3.370895 2.186420 13 H 2.175907 1.122024 2.165825 2.967274 3.448482 14 H 1.123353 2.175652 3.259826 3.852790 3.429324 15 C 4.313540 3.890140 2.712975 2.891559 3.383338 16 C 3.030308 2.628226 1.900742 2.605984 2.968595 17 C 2.628284 3.030341 2.752924 2.968560 2.606076 18 C 3.890183 4.313536 3.662545 3.383267 2.891648 19 O 4.672785 4.672756 3.613469 3.307570 3.307659 20 H 3.403367 2.764101 2.373747 3.466176 3.939175 21 H 2.764090 3.403374 3.536500 3.939112 3.466199 22 O 4.627427 5.307401 4.752945 4.255628 3.479903 23 O 5.307391 4.627362 3.288629 3.479824 4.255696 6 7 8 9 10 6 C 0.000000 7 H 2.165815 0.000000 8 H 3.259915 2.906106 0.000000 9 H 3.760439 4.210858 2.512755 0.000000 10 H 3.419160 4.447631 4.320277 2.495142 0.000000 11 H 2.216204 3.736025 4.947868 4.317521 2.552682 12 H 1.106665 2.576070 4.170870 4.863591 4.317520 13 H 3.278513 2.281226 1.802181 2.576051 3.735901 14 H 2.139081 1.802177 2.278536 4.170790 4.947822 15 C 3.662689 5.328100 4.067750 2.929812 3.161025 16 C 2.753040 4.111428 2.680485 2.421301 3.326408 17 C 1.900954 3.673918 3.253885 3.622916 3.857074 18 C 2.713154 4.815438 4.662736 4.435213 3.976349 19 O 3.613632 5.626000 5.003194 4.088288 3.555686 20 H 3.536628 4.485004 2.357047 2.583016 4.166488 21 H 2.373863 3.769866 3.384108 4.388366 4.895430 22 O 3.288792 5.414220 5.720800 5.582593 4.783338 23 O 4.753073 6.279205 4.756452 3.098365 3.400233 11 12 13 14 15 11 H 0.000000 12 H 2.495161 0.000000 13 H 4.447461 4.210790 0.000000 14 H 4.320277 2.512761 2.906193 0.000000 15 C 3.976461 4.435335 4.815330 4.662635 0.000000 16 C 3.857137 3.622999 3.673828 3.253756 1.500948 17 C 3.326525 2.421462 4.111435 2.680426 2.378443 18 C 3.161173 2.929987 5.328043 4.067689 2.279661 19 O 3.555837 4.088444 5.625899 5.003117 1.406478 20 H 4.895511 4.388449 3.769888 3.383985 2.223337 21 H 4.166539 2.583097 4.485014 2.356933 3.292813 22 O 3.400379 3.098556 6.279160 4.756428 3.405927 23 O 4.783450 5.582707 5.414078 5.720689 1.221545 16 17 18 19 20 16 C 0.000000 17 C 1.493286 0.000000 18 C 2.378450 1.500932 0.000000 19 O 2.390763 2.390752 1.406485 0.000000 20 H 1.101813 2.253494 3.292783 3.288975 0.000000 21 H 2.253519 1.101805 2.223342 3.289000 2.587788 22 O 3.589004 2.501912 1.221545 2.230976 4.475943 23 O 2.501918 3.588996 3.405933 2.230978 2.925699 21 22 23 21 H 0.000000 22 O 2.925708 0.000000 23 O 4.475971 4.434074 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): 1.2735039 0.8738252 0.6587233 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 470.2744011439 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.872273240918E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=1.03D-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=2.10D-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=4.07D-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 6 -0.001188823 0.000008869 -0.000270138 2 6 -0.001191422 -0.000008801 -0.000270777 3 6 -0.039228501 0.013508066 -0.035306815 4 6 -0.001727781 0.003385936 0.002358019 5 6 -0.001728263 -0.003386895 0.002358868 6 6 -0.039226522 -0.013502925 -0.035302666 7 1 -0.001231929 0.000463980 0.001570396 8 1 0.001367298 0.000122761 -0.000086162 9 1 -0.000803925 0.000706196 -0.000614972 10 1 0.003441660 -0.000782220 0.000945821 11 1 0.003441605 0.000781551 0.000945933 12 1 -0.000804616 -0.000705975 -0.000615389 13 1 -0.001232522 -0.000464103 0.001570222 14 1 0.001367602 -0.000122870 -0.000086295 15 6 0.005191551 -0.000125515 0.002971506 16 6 0.035799833 -0.013029526 0.034837114 17 6 0.035796727 0.013026371 0.034832685 18 6 0.005191760 0.000125200 0.002971523 19 8 0.002965477 0.000000136 -0.008102639 20 1 -0.001959953 0.002090538 -0.000519522 21 1 -0.001960213 -0.002090750 -0.000520233 22 8 -0.001139178 -0.001965574 -0.001833251 23 8 -0.001139864 0.001965550 -0.001833232 ------------------------------------------------------------------- Cartesian Forces: Max 0.039228501 RMS 0.012926589 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 = 0.000003654 at pt 29 Maximum DWI gradient std dev = 0.002482688 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81159 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485313 0.761723 -0.527256 2 6 0 2.485259 -0.761850 -0.527209 3 6 0 1.279081 -1.322928 0.180590 4 6 0 0.920516 -0.675587 1.441519 5 6 0 0.920612 0.675615 1.441537 6 6 0 1.279276 1.322937 0.180646 7 1 0 3.430082 1.142549 -0.058137 8 1 0 2.473249 -1.138918 -1.585307 9 1 0 1.215205 -2.428748 0.168611 10 1 0 0.537359 -1.279759 2.274453 11 1 0 0.537535 1.279817 2.274488 12 1 0 1.215436 2.428750 0.168609 13 1 0 3.429939 -1.142713 -0.057942 14 1 0 2.473200 1.138727 -1.585378 15 6 0 -1.374238 -1.139855 -0.251803 16 6 0 -0.094908 -0.751129 -0.939842 17 6 0 -0.094918 0.751115 -0.939881 18 6 0 -1.374213 1.139889 -0.251838 19 8 0 -2.066622 0.000027 0.193268 20 1 0 0.126101 -1.285298 -1.879707 21 1 0 0.126169 1.285285 -1.879717 22 8 0 -1.869698 2.216510 0.043991 23 8 0 -1.869739 -2.216465 0.044041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523572 0.000000 3 C 2.510341 1.506869 0.000000 4 C 2.896640 2.516297 1.462040 0.000000 5 C 2.516317 2.896617 2.390119 1.351202 0.000000 6 C 1.506855 2.510336 2.645865 2.390106 1.462023 7 H 1.121468 2.177028 3.280606 3.442747 2.960488 8 H 2.175328 1.123342 2.139694 3.433269 3.855516 9 H 3.503784 2.208110 1.107728 2.186483 3.368115 10 H 3.976398 3.451355 2.221773 1.098004 2.159658 11 H 3.451381 3.976372 3.421781 2.159656 1.098005 12 H 2.208120 3.503789 3.752237 3.368113 2.186492 13 H 2.177027 1.121467 2.171535 2.960371 3.442598 14 H 1.123344 2.175330 3.256426 3.855472 3.433252 15 C 4.311381 3.887732 2.694547 2.889426 3.380780 16 C 3.019352 2.612976 1.862838 2.589917 2.955985 17 C 2.613037 3.019384 2.728550 2.955952 2.590011 18 C 3.887776 4.311376 3.645879 3.380709 2.889514 19 O 4.671129 4.671099 3.597791 3.307201 3.307289 20 H 3.403718 2.769274 2.361271 3.468917 3.937905 21 H 2.769265 3.403726 3.518075 3.937844 3.468943 22 O 4.626970 5.306840 4.739314 4.254716 3.480420 23 O 5.306831 4.626904 3.275992 3.480341 4.254783 6 7 8 9 10 6 C 0.000000 7 H 2.171525 0.000000 8 H 3.256515 2.907382 0.000000 9 H 3.752251 4.208474 2.514471 0.000000 10 H 3.421767 4.435808 4.320330 2.492834 0.000000 11 H 2.221759 3.718442 4.949272 4.318264 2.559576 12 H 1.107720 2.571066 4.169721 4.857498 4.318264 13 H 3.280504 2.285262 1.802253 2.571042 3.718315 14 H 2.139679 1.802250 2.277645 4.169641 4.949227 15 C 3.646024 5.322440 4.072026 2.922877 3.171080 16 C 2.728667 4.097435 2.676273 2.399889 3.318268 17 C 1.863054 3.654630 3.253350 3.613407 3.854370 18 C 2.694727 4.808199 4.666269 4.429112 3.986346 19 O 3.597955 5.619814 5.007091 4.082885 3.570700 20 H 3.518204 4.486518 2.370064 2.586355 4.174471 21 H 2.361392 3.775496 3.387067 4.379006 4.899557 22 O 3.276154 5.408464 5.724920 5.577686 4.795079 23 O 4.739443 6.275469 4.762083 3.094748 3.412664 11 12 13 14 15 11 H 0.000000 12 H 2.492855 0.000000 13 H 4.435638 4.208408 0.000000 14 H 4.320332 2.514478 2.907469 0.000000 15 C 3.986457 4.429233 4.808088 4.666169 0.000000 16 C 3.854432 3.613488 3.654536 3.253221 1.503726 17 C 3.318387 2.400050 4.097441 2.676217 2.384509 18 C 3.171228 2.923050 5.322381 4.071967 2.279744 19 O 3.570850 4.083039 5.619711 5.007015 1.405993 20 H 4.899636 4.379087 3.775514 3.386945 2.218613 21 H 4.174527 2.586437 4.486528 2.369951 3.283692 22 O 3.412812 3.094936 6.275422 4.762060 3.405608 23 O 4.795190 5.577799 5.408321 5.724809 1.221529 16 17 18 19 20 16 C 0.000000 17 C 1.502245 0.000000 18 C 2.384517 1.503710 0.000000 19 O 2.394960 2.394948 1.406000 0.000000 20 H 1.103416 2.253687 3.283662 3.279836 0.000000 21 H 2.253713 1.103408 2.218620 3.279861 2.570583 22 O 3.595093 2.503044 1.221530 2.230215 4.466150 23 O 2.503050 3.595084 3.405614 2.230218 2.924253 21 22 23 21 H 0.000000 22 O 2.924264 0.000000 23 O 4.466178 4.432976 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): 1.2764734 0.8765478 0.6600125 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 470.6164280978 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.956626632935E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=8.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 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=3.92D-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 6 -0.001972779 -0.000021194 -0.000358717 2 6 -0.001975556 0.000021402 -0.000359426 3 6 -0.041408132 0.014475373 -0.036428043 4 6 -0.001507414 0.002771016 0.001383919 5 6 -0.001507694 -0.002772083 0.001384862 6 6 -0.041407873 -0.014470601 -0.036425170 7 1 -0.001435886 0.000497544 0.001767911 8 1 0.001495486 0.000093594 -0.000065826 9 1 -0.000951992 0.000793647 -0.000752891 10 1 0.003650631 -0.000823141 0.000880374 11 1 0.003650627 0.000822419 0.000880528 12 1 -0.000952651 -0.000793419 -0.000753259 13 1 -0.001436536 -0.000497657 0.001767735 14 1 0.001495809 -0.000093720 -0.000065988 15 6 0.006076977 -0.000108621 0.003766700 16 6 0.037312450 -0.012603849 0.036737897 17 6 0.037310851 0.012601284 0.036734471 18 6 0.006077264 0.000108255 0.003766674 19 8 0.003184628 0.000000135 -0.009076360 20 1 -0.001674900 0.002147969 -0.000191939 21 1 -0.001675203 -0.002148236 -0.000192643 22 8 -0.001173645 -0.002214723 -0.002200417 23 8 -0.001174462 0.002214606 -0.002200392 ------------------------------------------------------------------- Cartesian Forces: Max 0.041408132 RMS 0.013521812 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 = 0.000003711 at pt 19 Maximum DWI gradient std dev = 0.001958215 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.07039 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.484512 0.761709 -0.527389 2 6 0 2.484458 -0.761836 -0.527342 3 6 0 1.264833 -1.317918 0.168170 4 6 0 0.920050 -0.674712 1.441824 5 6 0 0.920146 0.674740 1.441843 6 6 0 1.265027 1.317928 0.168227 7 1 0 3.423979 1.144609 -0.050652 8 1 0 2.479470 -1.138620 -1.585554 9 1 0 1.211100 -2.425483 0.165332 10 1 0 0.552304 -1.283223 2.277972 11 1 0 0.552480 1.283277 2.278009 12 1 0 1.211328 2.425486 0.165329 13 1 0 3.423834 -1.144773 -0.050459 14 1 0 2.479422 1.138428 -1.585625 15 6 0 -1.372049 -1.139889 -0.250404 16 6 0 -0.082149 -0.755289 -0.927169 17 6 0 -0.082159 0.755274 -0.927209 18 6 0 -1.372024 1.139923 -0.250439 19 8 0 -2.065790 0.000027 0.190858 20 1 0 0.120022 -1.276799 -1.880220 21 1 0 0.120088 1.276784 -1.880233 22 8 0 -1.869995 2.215921 0.043389 23 8 0 -1.870037 -2.215876 0.043439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523544 0.000000 3 C 2.509236 1.510115 0.000000 4 C 2.896315 2.516460 1.467918 0.000000 5 C 2.516481 2.896292 2.389924 1.349453 0.000000 6 C 1.510100 2.509231 2.635846 2.389911 1.467900 7 H 1.120932 2.178179 3.282352 3.436142 2.952540 8 H 2.175083 1.123300 2.140803 3.436861 3.858094 9 H 3.501376 2.206572 1.108872 2.186170 3.365341 10 H 3.973062 3.445990 2.227144 1.097573 2.160565 11 H 3.446017 3.973036 3.424191 2.160563 1.097574 12 H 2.206583 3.501381 3.743788 3.365340 2.186180 13 H 2.178178 1.120931 2.176939 2.952422 3.435992 14 H 1.123302 2.175084 3.253407 3.858051 3.436845 15 C 4.308812 3.884876 2.675826 2.886822 3.377978 16 C 3.008131 2.597570 1.825014 2.573523 2.943093 17 C 2.597633 3.008162 2.704139 2.943060 2.573617 18 C 3.884921 4.308806 3.628943 3.377907 2.886911 19 O 4.669184 4.669154 3.581975 3.306876 3.306965 20 H 3.402422 2.772368 2.346952 3.469658 3.935073 21 H 2.772362 3.402430 3.498410 3.935014 3.469688 22 O 4.626257 5.306037 4.725541 4.253908 3.480776 23 O 5.306029 4.626191 3.263325 3.480697 4.253976 6 7 8 9 10 6 C 0.000000 7 H 2.176929 0.000000 8 H 3.253497 2.908806 0.000000 9 H 3.743801 4.205834 2.516025 0.000000 10 H 3.424176 4.423050 4.319920 2.490385 0.000000 11 H 2.227129 3.699648 4.950352 4.318806 2.566499 12 H 1.108863 2.565758 4.168528 4.850969 4.318807 13 H 3.282250 2.289382 1.802326 2.565731 3.699519 14 H 2.140787 1.802323 2.277047 4.168447 4.950309 15 C 3.629089 5.316081 4.076374 2.915176 3.180624 16 C 2.704257 4.082992 2.672509 2.378150 3.309709 17 C 1.825231 3.634960 3.253029 3.603247 3.851130 18 C 2.676005 4.800164 4.669935 4.422388 3.995940 19 O 3.582139 5.613016 5.011142 4.076980 3.585693 20 H 3.498539 4.486275 2.381789 2.587318 4.180607 21 H 2.347076 3.778958 3.389350 4.368229 4.902154 22 O 3.263487 5.402103 5.729245 5.572311 4.806756 23 O 4.725671 6.271229 4.767841 3.090663 3.425013 11 12 13 14 15 11 H 0.000000 12 H 2.490409 0.000000 13 H 4.422879 4.205769 0.000000 14 H 4.319925 2.516033 2.908893 0.000000 15 C 3.996050 4.422508 4.800051 4.669837 0.000000 16 C 3.851190 3.603327 3.634863 3.252902 1.506576 17 C 3.309830 2.378310 4.082996 2.672455 2.390299 18 C 3.180772 2.915346 5.316021 4.076316 2.279813 19 O 3.585843 4.077132 5.612911 5.011067 1.405489 20 H 4.902231 4.368310 3.778972 3.389229 2.213893 21 H 4.180667 2.587401 4.486284 2.381678 3.274619 22 O 3.425163 3.090848 6.271180 4.767820 3.405250 23 O 4.806866 5.572424 5.401957 5.729135 1.221508 16 17 18 19 20 16 C 0.000000 17 C 1.510564 0.000000 18 C 2.390308 1.506560 0.000000 19 O 2.399025 2.399013 1.405495 0.000000 20 H 1.105057 2.253537 3.274588 3.270691 0.000000 21 H 2.253565 1.105048 2.213900 3.270716 2.553583 22 O 3.600898 2.504377 1.221508 2.229410 4.456403 23 O 2.504383 3.600888 3.405256 2.229412 2.922783 21 22 23 21 H 0.000000 22 O 2.922795 0.000000 23 O 4.456431 4.431797 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): 1.2796105 0.8793899 0.6613493 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 470.9843497452 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.104403590140 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=3.27D-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 6 -0.002766033 -0.000049571 -0.000431144 2 6 -0.002768808 0.000049907 -0.000431890 3 6 -0.042783087 0.015107245 -0.036911225 4 6 -0.001258462 0.002251043 0.000436172 5 6 -0.001258641 -0.002252219 0.000437021 6 6 -0.042786071 -0.015103616 -0.036910902 7 1 -0.001626946 0.000519523 0.001942828 8 1 0.001599053 0.000058295 -0.000038389 9 1 -0.001086794 0.000860669 -0.000875690 10 1 0.003809743 -0.000851150 0.000791779 11 1 0.003809794 0.000850394 0.000791949 12 1 -0.001087444 -0.000860479 -0.000876033 13 1 -0.001627603 -0.000519607 0.001942615 14 1 0.001599423 -0.000058442 -0.000038579 15 6 0.006902248 -0.000089290 0.004519190 16 6 0.038064208 -0.012049722 0.037990203 17 6 0.038065410 0.012048412 0.037988990 18 6 0.006902757 0.000088937 0.004519258 19 8 0.003396781 0.000000158 -0.009960544 20 1 -0.001377470 0.002170718 0.000115059 21 1 -0.001377777 -0.002171006 0.000114433 22 8 -0.001171685 -0.002435195 -0.002557579 23 8 -0.001172594 0.002434995 -0.002557523 ------------------------------------------------------------------- Cartesian Forces: Max 0.042786071 RMS 0.013878208 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 = 0.000004305 at pt 28 Maximum DWI gradient std dev = 0.001619344 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32920 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.483463 0.761686 -0.527540 2 6 0 2.483408 -0.761813 -0.527493 3 6 0 1.250512 -1.312844 0.155913 4 6 0 0.919680 -0.674016 1.441816 5 6 0 0.919776 0.674044 1.441835 6 6 0 1.250704 1.312854 0.155970 7 1 0 3.417263 1.146700 -0.042648 8 1 0 2.485946 -1.138476 -1.585678 9 1 0 1.206567 -2.422049 0.161662 10 1 0 0.567537 -1.286715 2.281050 11 1 0 0.567713 1.286766 2.281087 12 1 0 1.206793 2.422052 0.161658 13 1 0 3.417116 -1.146864 -0.042456 14 1 0 2.485899 1.138284 -1.585750 15 6 0 -1.369637 -1.139917 -0.248787 16 6 0 -0.069490 -0.759175 -0.914416 17 6 0 -0.069499 0.759160 -0.914456 18 6 0 -1.369611 1.139951 -0.248823 19 8 0 -2.064920 0.000027 0.188279 20 1 0 0.115197 -1.268382 -1.879526 21 1 0 0.115263 1.268366 -1.879541 22 8 0 -1.870284 2.215291 0.042710 23 8 0 -1.870325 -2.215245 0.042760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523498 0.000000 3 C 2.508176 1.513510 0.000000 4 C 2.895690 2.516174 1.473464 0.000000 5 C 2.516195 2.895666 2.389708 1.348060 0.000000 6 C 1.513495 2.508171 2.625698 2.389693 1.473446 7 H 1.120419 2.179353 3.283838 3.428784 2.943559 8 H 2.174920 1.123226 2.142392 3.440150 3.860564 9 H 3.498804 2.204913 1.110090 2.185570 3.362571 10 H 3.969243 3.440057 2.232340 1.097141 2.161696 11 H 3.440086 3.969217 3.426448 2.161695 1.097142 12 H 2.204926 3.498810 3.735156 3.362570 2.185581 13 H 2.179352 1.120418 2.181988 2.943439 3.428634 14 H 1.123228 2.174921 3.250784 3.860522 3.440136 15 C 4.305830 3.881571 2.656852 2.883778 3.374918 16 C 2.996708 2.582054 1.787332 2.556861 2.929963 17 C 2.582117 2.996737 2.679798 2.929930 2.556955 18 C 3.881617 4.305823 3.611794 3.374847 2.883867 19 O 4.666938 4.666907 3.566057 3.306589 3.306677 20 H 3.399665 2.773630 2.331078 3.468685 3.930878 21 H 2.773626 3.399672 3.477716 3.930820 3.468717 22 O 4.625285 5.304989 4.711678 4.253174 3.481009 23 O 5.304982 4.625218 3.250654 3.480930 4.253242 6 7 8 9 10 6 C 0.000000 7 H 2.181980 0.000000 8 H 3.250874 2.910381 0.000000 9 H 3.735168 4.202961 2.517453 0.000000 10 H 3.426433 4.409310 4.319011 2.487799 0.000000 11 H 2.232326 3.679579 4.951089 4.319190 2.573481 12 H 1.110081 2.560165 4.167346 4.844101 4.319192 13 H 3.283737 2.293564 1.802410 2.560134 3.679447 14 H 2.142375 1.802408 2.276759 4.167266 4.951048 15 C 3.611939 5.309004 4.080784 2.906744 3.189713 16 C 2.679914 4.068142 2.669216 2.356145 3.300773 17 C 1.787548 3.614934 3.252977 3.592557 3.847424 18 C 2.657029 4.791317 4.673728 4.415092 4.005185 19 O 3.566220 5.605580 5.015326 4.070601 3.600726 20 H 3.477844 4.484459 2.392420 2.586211 4.185133 21 H 2.331204 3.780501 3.391074 4.356216 4.903418 22 O 3.250813 5.395120 5.733771 5.566514 4.818421 23 O 4.711807 6.266463 4.773714 3.086126 3.437337 11 12 13 14 15 11 H 0.000000 12 H 2.487826 0.000000 13 H 4.409138 4.202898 0.000000 14 H 4.319018 2.517461 2.910468 0.000000 15 C 4.005294 4.415210 4.791203 4.673631 0.000000 16 C 3.847485 3.592636 3.614835 3.252853 1.509440 17 C 3.300894 2.356301 4.068144 2.669163 2.395822 18 C 3.189863 2.906912 5.308942 4.080728 2.279868 19 O 3.600875 4.070752 5.605472 5.015254 1.404963 20 H 4.903493 4.356296 3.780510 3.390954 2.209195 21 H 4.185197 2.586295 4.484468 2.392311 3.265595 22 O 3.437487 3.086308 6.266413 4.773694 3.404855 23 O 4.818529 5.566626 5.394973 5.733663 1.221482 16 17 18 19 20 16 C 0.000000 17 C 1.518334 0.000000 18 C 2.395831 1.509424 0.000000 19 O 2.402929 2.402917 1.404969 0.000000 20 H 1.106724 2.253086 3.265565 3.261532 0.000000 21 H 2.253113 1.106715 2.209204 3.261558 2.536748 22 O 3.606438 2.505855 1.221483 2.228557 4.446695 23 O 2.505860 3.606428 3.404861 2.228559 2.921307 21 22 23 21 H 0.000000 22 O 2.921320 0.000000 23 O 4.446723 4.430536 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): 1.2828940 0.8823444 0.6627313 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 471.3764554987 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.113287990058 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=9.70D-05 Max=5.64D-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 6 -0.003535028 -0.000075383 -0.000482158 2 6 -0.003537574 0.000075818 -0.000482901 3 6 -0.043180309 0.015318798 -0.036629257 4 6 -0.000979026 0.001812703 -0.000447205 5 6 -0.000979243 -0.001814003 -0.000446682 6 6 -0.043188222 -0.015317198 -0.036632895 7 1 -0.001799021 0.000529114 0.002091264 8 1 0.001676218 0.000018642 -0.000004242 9 1 -0.001202444 0.000901268 -0.000978331 10 1 0.003921268 -0.000866731 0.000687119 11 1 0.003921374 0.000865965 0.000687274 12 1 -0.001203122 -0.000901175 -0.000978685 13 1 -0.001799619 -0.000529147 0.002090971 14 1 0.001676663 -0.000018808 -0.000004457 15 6 0.007632481 -0.000071719 0.005208621 16 6 0.037894756 -0.011331532 0.038437813 17 6 0.037900147 0.011332226 0.038440125 18 6 0.007633371 0.000071450 0.005208960 19 8 0.003598563 0.000000233 -0.010742662 20 1 -0.001087743 0.002162480 0.000384166 21 1 -0.001088013 -0.002162746 0.000383695 22 8 -0.001137260 -0.002621141 -0.002895321 23 8 -0.001138216 0.002620887 -0.002895211 ------------------------------------------------------------------- Cartesian Forces: Max 0.043188222 RMS 0.013939182 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= -0.0026768085 Current lowest Hessian eigenvalue = 0.0002588170 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005288 at pt 28 Maximum DWI gradient std dev = 0.001435595 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58802 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482158 0.761655 -0.527704 2 6 0 2.482102 -0.761781 -0.527658 3 6 0 1.236153 -1.307747 0.143820 4 6 0 0.919409 -0.673455 1.441526 5 6 0 0.919504 0.673482 1.441545 6 6 0 1.236342 1.307757 0.143875 7 1 0 3.409880 1.148816 -0.034061 8 1 0 2.492713 -1.138497 -1.585660 9 1 0 1.201595 -2.418489 0.157610 10 1 0 0.583212 -1.290267 2.283712 11 1 0 0.583389 1.290315 2.283750 12 1 0 1.201818 2.418493 0.157604 13 1 0 3.409731 -1.148980 -0.033870 14 1 0 2.492668 1.138304 -1.585733 15 6 0 -1.366986 -1.139940 -0.246944 16 6 0 -0.056981 -0.762812 -0.901593 17 6 0 -0.056988 0.762797 -0.901631 18 6 0 -1.366960 1.139974 -0.246979 19 8 0 -2.063997 0.000027 0.185504 20 1 0 0.111450 -1.259986 -1.877816 21 1 0 0.111515 1.259970 -1.877832 22 8 0 -1.870561 2.214615 0.041945 23 8 0 -1.870603 -2.214570 0.041996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523436 0.000000 3 C 2.507169 1.517021 0.000000 4 C 2.894753 2.515452 1.478747 0.000000 5 C 2.515473 2.894729 2.389482 1.346937 0.000000 6 C 1.517006 2.507163 2.615504 2.389466 1.478729 7 H 1.119931 2.180548 3.285032 3.420596 2.933484 8 H 2.174847 1.123119 2.144456 3.443168 3.862930 9 H 3.496114 2.203173 1.111366 2.184769 3.359814 10 H 3.964901 3.433494 2.237359 1.096706 2.163018 11 H 3.433523 3.964874 3.428604 2.163017 1.096706 12 H 2.203187 3.496120 3.726423 3.359814 2.184781 13 H 2.180548 1.119930 2.186601 2.933363 3.420445 14 H 1.123120 2.174847 3.248592 3.862889 3.443155 15 C 4.302418 3.877794 2.637648 2.880302 3.371578 16 C 2.985133 2.566471 1.749868 2.539985 2.916635 17 C 2.566532 2.985159 2.655623 2.916600 2.540077 18 C 3.877840 4.302410 3.594476 3.371506 2.880390 19 O 4.664362 4.664330 3.550071 3.306340 3.306428 20 H 3.395598 2.773288 2.313925 3.466244 3.925482 21 H 2.773286 3.395605 3.456162 3.925425 3.466278 22 O 4.624042 5.303684 4.697774 4.252494 3.481154 23 O 5.303678 4.623975 3.237997 3.481075 4.252562 6 7 8 9 10 6 C 0.000000 7 H 2.186594 0.000000 8 H 3.248680 2.912122 0.000000 9 H 3.726434 4.199872 2.518801 0.000000 10 H 3.428588 4.394457 4.317554 2.485074 0.000000 11 H 2.237346 3.658049 4.951462 4.319477 2.580582 12 H 1.111357 2.554282 4.166240 4.836982 4.319480 13 H 3.284931 2.297796 1.802522 2.554248 3.657917 14 H 2.144438 1.802519 2.276801 4.166161 4.951423 15 C 3.594618 5.301149 4.085271 2.897578 3.198452 16 C 2.655738 4.052907 2.666463 2.333922 3.291538 17 C 1.750076 3.594560 3.253274 3.581426 3.843350 18 C 2.637821 4.781591 4.677667 4.407247 4.014180 19 O 3.550230 5.597433 5.019648 4.063754 3.615945 20 H 3.456287 4.481227 2.402192 2.583313 4.188292 21 H 2.314048 3.780352 3.392361 4.343082 4.903535 22 O 3.238152 5.387464 5.738521 5.560322 4.830188 23 O 4.697901 6.261122 4.779720 3.081128 3.449759 11 12 13 14 15 11 H 0.000000 12 H 2.485103 0.000000 13 H 4.394284 4.199810 0.000000 14 H 4.317563 2.518810 2.912208 0.000000 15 C 4.014289 4.407364 4.781475 4.677573 0.000000 16 C 3.843411 3.581504 3.594462 3.253153 1.512251 17 C 3.291657 2.334073 4.052905 2.666411 2.401067 18 C 3.198601 2.897743 5.301085 4.085217 2.279914 19 O 3.616094 4.063902 5.597325 5.019577 1.404408 20 H 4.903610 4.343160 3.780359 3.392242 2.204524 21 H 4.188359 2.583397 4.481235 2.402086 3.256583 22 O 3.449911 3.081308 6.261070 4.779702 3.404422 23 O 4.830296 5.560432 5.387315 5.738414 1.221452 16 17 18 19 20 16 C 0.000000 17 C 1.525609 0.000000 18 C 2.401074 1.512236 0.000000 19 O 2.406620 2.406609 1.404415 0.000000 20 H 1.108406 2.252323 3.256552 3.252306 0.000000 21 H 2.252350 1.108396 2.204534 3.252332 2.519956 22 O 3.611704 2.507421 1.221452 2.227650 4.436970 23 O 2.507426 3.611696 3.404428 2.227653 2.919836 21 22 23 21 H 0.000000 22 O 2.919849 0.000000 23 O 4.436998 4.429185 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): 1.2863077 0.8854091 0.6641583 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 471.7918512875 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.122111590866 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=1.81D-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 6 -0.004246903 -0.000097032 -0.000504392 2 6 -0.004248931 0.000097521 -0.000505072 3 6 -0.042360227 0.015001219 -0.035394867 4 6 -0.000659143 0.001438099 -0.001236345 5 6 -0.000659543 -0.001439544 -0.001236420 6 6 -0.042374579 -0.015002537 -0.035403716 7 1 -0.001943961 0.000524046 0.002207477 8 1 0.001723659 -0.000024143 0.000036557 9 1 -0.001292815 0.000907944 -0.001055851 10 1 0.003982691 -0.000868194 0.000572015 11 1 0.003982851 0.000867450 0.000572107 12 1 -0.001293563 -0.000908012 -0.001056253 13 1 -0.001944414 -0.000524000 0.002207052 14 1 0.001724209 0.000023956 0.000036321 15 6 0.008226895 -0.000060206 0.005814880 16 6 0.036578723 -0.010378004 0.037864494 17 6 0.036589432 0.010381388 0.037871468 18 6 0.008228337 0.000060140 0.005815702 19 8 0.003776100 0.000000361 -0.011401845 20 1 -0.000819202 0.002122092 0.000601450 21 1 -0.000819395 -0.002122274 0.000601222 22 8 -0.001074629 -0.002763617 -0.003203088 23 8 -0.001075590 0.002763345 -0.003202894 ------------------------------------------------------------------- Cartesian Forces: Max 0.042374579 RMS 0.013626819 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 = 0.000006523 at pt 19 Maximum DWI gradient std dev = 0.001400497 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84683 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.480573 0.761616 -0.527876 2 6 0 2.480517 -0.761742 -0.527829 3 6 0 1.221791 -1.302677 0.131901 4 6 0 0.919248 -0.672997 1.440970 5 6 0 0.919343 0.673023 1.440989 6 6 0 1.221974 1.302687 0.131952 7 1 0 3.401717 1.150955 -0.024755 8 1 0 2.499853 -1.138703 -1.585466 9 1 0 1.196133 -2.414854 0.153153 10 1 0 0.599595 -1.293926 2.285996 11 1 0 0.599773 1.293972 2.286034 12 1 0 1.196353 2.414856 0.153145 13 1 0 3.401565 -1.151119 -0.024566 14 1 0 2.499811 1.138509 -1.585540 15 6 0 -1.364063 -1.139962 -0.244841 16 6 0 -0.044694 -0.766204 -0.888706 17 6 0 -0.044697 0.766191 -0.888741 18 6 0 -1.364036 1.139996 -0.244876 19 8 0 -2.063001 0.000028 0.182475 20 1 0 0.108608 -1.251512 -1.875248 21 1 0 0.108672 1.251495 -1.875265 22 8 0 -1.870830 2.213885 0.041078 23 8 0 -1.870872 -2.213840 0.041129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523358 0.000000 3 C 2.506221 1.520607 0.000000 4 C 2.893476 2.514281 1.483810 0.000000 5 C 2.514302 2.893452 2.389263 1.346020 0.000000 6 C 1.520592 2.506214 2.605364 2.389246 1.483793 7 H 1.119473 2.181766 3.285867 3.411422 2.922157 8 H 2.174875 1.122973 2.147016 3.445941 3.865203 9 H 3.493357 2.201398 1.112676 2.183851 3.357100 10 H 3.959950 3.426179 2.242171 1.096267 2.164525 11 H 3.426208 3.959922 3.430711 2.164523 1.096268 12 H 2.201412 3.493363 3.717681 3.357100 2.183863 13 H 2.181765 1.119473 2.190632 2.922036 3.411271 14 H 1.122974 2.174875 3.246895 3.865164 3.445930 15 C 4.298527 3.873490 2.618216 2.876373 3.367920 16 C 2.973450 2.550871 1.712725 2.522947 2.903140 17 C 2.550928 2.973473 2.631714 2.903103 2.523033 18 C 3.873536 4.298518 3.577026 3.367848 2.876460 19 O 4.661403 4.661371 3.534043 3.306143 3.306230 20 H 3.390327 2.771527 2.295745 3.462531 3.919000 21 H 2.771526 3.390333 3.433882 3.918944 3.462566 22 O 4.622500 5.302097 4.683883 4.251861 3.481246 23 O 5.302092 4.622432 3.225372 3.481167 4.251928 6 7 8 9 10 6 C 0.000000 7 H 2.190629 0.000000 8 H 3.246980 2.914053 0.000000 9 H 3.717691 4.196574 2.520127 0.000000 10 H 3.430694 4.378230 4.315471 2.482208 0.000000 11 H 2.242160 3.634706 4.951436 4.319747 2.587898 12 H 1.112667 2.548083 4.165293 4.829710 4.319750 13 H 3.285769 2.302073 1.802678 2.548046 3.634574 14 H 2.146997 1.802675 2.277212 4.165215 4.951399 15 C 3.577163 5.292390 4.089881 2.887621 3.206991 16 C 2.631824 4.037283 2.664386 2.311530 3.282123 17 C 1.712920 3.573832 3.254041 3.569909 3.839030 18 C 2.618381 4.770846 4.681804 4.398846 4.023076 19 O 3.534195 5.588445 5.024138 4.056411 3.631603 20 H 3.434002 4.476688 2.411380 2.578854 4.190325 21 H 2.295862 3.778709 3.393343 4.328876 4.902680 22 O 3.225520 5.379024 5.743550 5.553742 4.842251 23 O 4.684005 6.255108 4.785913 3.075626 3.462496 11 12 13 14 15 11 H 0.000000 12 H 2.482238 0.000000 13 H 4.378057 4.196513 0.000000 14 H 4.315483 2.520137 2.914137 0.000000 15 C 4.023184 4.398961 4.770729 4.681712 0.000000 16 C 3.839093 3.569986 3.573738 3.253923 1.514923 17 C 3.282238 2.311672 4.037276 2.664332 2.405983 18 C 3.207141 2.887782 5.292325 4.089828 2.279958 19 O 3.631751 4.056556 5.588335 5.024069 1.403813 20 H 4.902754 4.328952 3.778713 3.393226 2.199871 21 H 4.190393 2.578935 4.476694 2.411276 3.247507 22 O 3.462650 3.075802 6.255055 4.785898 3.403947 23 O 4.842358 5.553850 5.378874 5.743445 1.221412 16 17 18 19 20 16 C 0.000000 17 C 1.532395 0.000000 18 C 2.405988 1.514909 0.000000 19 O 2.410000 2.409992 1.403819 0.000000 20 H 1.110086 2.251183 3.247477 3.242909 0.000000 21 H 2.251207 1.110077 2.199880 3.242935 2.503007 22 O 3.616656 2.509013 1.221412 2.226677 4.427128 23 O 2.509017 3.616650 3.403953 2.226680 2.918375 21 22 23 21 H 0.000000 22 O 2.918389 0.000000 23 O 4.427156 4.427725 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): 1.2898418 0.8885891 0.6656332 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 472.2307574672 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.130618104802 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=5.39D-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=4.65D-07 Max=5.18D-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 6 -0.004864001 -0.000111424 -0.000486411 2 6 -0.004865181 0.000111902 -0.000486949 3 6 -0.040047591 0.014032144 -0.032993286 4 6 -0.000281599 0.001110497 -0.001900241 5 6 -0.000282387 -0.001112115 -0.001901212 6 6 -0.040069161 -0.014037036 -0.033008009 7 1 -0.002050051 0.000500155 0.002282388 8 1 0.001735725 -0.000069090 0.000084155 9 1 -0.001350284 0.000871547 -0.001102041 10 1 0.003986119 -0.000851283 0.000451455 11 1 0.003986324 0.000850601 0.000451428 12 1 -0.001351152 -0.000871833 -0.001102538 13 1 -0.002050255 -0.000499995 0.002281771 14 1 0.001736410 0.000068885 0.000083908 15 6 0.008632459 -0.000059436 0.006312334 16 6 0.033861519 -0.009104694 0.036018799 17 6 0.033877915 0.009111174 0.036030995 18 6 0.008634620 0.000059688 0.006313872 19 8 0.003902526 0.000000563 -0.011903812 20 1 -0.000582113 0.002043614 0.000753559 21 1 -0.000582194 -0.002043642 0.000753648 22 8 -0.000988374 -0.002848370 -0.003467059 23 8 -0.000989275 0.002848147 -0.003466755 ------------------------------------------------------------------- Cartesian Forces: Max 0.040069161 RMS 0.012853457 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 = 0.000007864 at pt 19 Maximum DWI gradient std dev = 0.001534557 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10565 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.478656 0.761570 -0.528043 2 6 0 2.478599 -0.761697 -0.527997 3 6 0 1.207473 -1.297705 0.120184 4 6 0 0.919232 -0.672619 1.440149 5 6 0 0.919327 0.672645 1.440167 6 6 0 1.207646 1.297712 0.120228 7 1 0 3.392574 1.153107 -0.014490 8 1 0 2.507514 -1.139132 -1.585040 9 1 0 1.190079 -2.411206 0.148226 10 1 0 0.617123 -1.297760 2.287945 11 1 0 0.617301 1.297803 2.287982 12 1 0 1.190294 2.411207 0.148215 13 1 0 3.392423 -1.153270 -0.014304 14 1 0 2.507476 1.138937 -1.585115 15 6 0 -1.360804 -1.139988 -0.242412 16 6 0 -0.032743 -0.769321 -0.875765 17 6 0 -0.032738 0.769312 -0.875795 18 6 0 -1.360776 1.140022 -0.242446 19 8 0 -2.061904 0.000028 0.179095 20 1 0 0.106506 -1.242817 -1.871955 21 1 0 0.106570 1.242800 -1.871971 22 8 0 -1.871093 2.213085 0.040077 23 8 0 -1.871135 -2.213040 0.040128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523267 0.000000 3 C 2.505338 1.524207 0.000000 4 C 2.891796 2.512600 1.488665 0.000000 5 C 2.512622 2.891771 2.389072 1.345265 0.000000 6 C 1.524194 2.505331 2.595418 2.389055 1.488649 7 H 1.119055 2.183005 3.286227 3.400981 2.909265 8 H 2.175027 1.122779 2.150126 3.448484 3.867397 9 H 3.490599 2.199646 1.113990 2.182913 3.354484 10 H 3.954230 3.417892 2.246709 1.095824 2.166230 11 H 3.417921 3.954201 3.432829 2.166229 1.095825 12 H 2.199660 3.490603 3.709058 3.354482 2.182925 13 H 2.183005 1.119055 2.193845 2.909146 3.400832 14 H 1.122781 2.175027 3.245810 3.867361 3.448475 15 C 4.294061 3.868550 2.598537 2.871934 3.363883 16 C 2.961700 2.535319 1.676079 2.505806 2.889506 17 C 2.535368 2.961717 2.608190 2.889465 2.505883 18 C 3.868595 4.294051 3.559482 3.363811 2.872019 19 O 4.657969 4.657936 3.518011 3.306037 3.306123 20 H 3.383897 2.768487 2.276786 3.457698 3.911499 21 H 2.768486 3.383902 3.410987 3.911443 3.457731 22 O 4.620603 5.300175 4.670078 4.251282 3.481328 23 O 5.300170 4.620536 3.212798 3.481250 4.251349 6 7 8 9 10 6 C 0.000000 7 H 2.193848 0.000000 8 H 3.245891 2.916216 0.000000 9 H 3.709066 4.193064 2.521511 0.000000 10 H 3.432812 4.360171 4.312628 2.479202 0.000000 11 H 2.246702 3.608941 4.950945 4.320113 2.595563 12 H 1.113982 2.541520 4.164631 4.822413 4.320117 13 H 3.286132 2.306376 1.802907 2.541484 3.608812 14 H 2.150107 1.802904 2.278070 4.164556 4.950912 15 C 3.559611 5.282503 4.094696 2.876733 3.215555 16 C 2.608294 4.021234 2.663220 2.289026 3.272711 17 C 1.676252 3.552733 3.255468 3.558032 3.834626 18 C 2.598690 4.758831 4.686232 4.389841 4.032089 19 O 3.518154 5.578386 5.028861 4.048505 3.648107 20 H 3.411098 4.470891 2.420312 2.573013 4.191482 21 H 2.276892 3.775725 3.394181 4.313577 4.901022 22 O 3.212937 5.369611 5.748963 5.546760 4.854911 23 O 4.670192 6.248245 4.792392 3.069525 3.475896 11 12 13 14 15 11 H 0.000000 12 H 2.479232 0.000000 13 H 4.359998 4.193003 0.000000 14 H 4.312642 2.521522 2.916298 0.000000 15 C 4.032198 4.389952 4.758715 4.686143 0.000000 16 C 3.834691 3.558106 3.552646 3.255356 1.517325 17 C 3.272819 2.289154 4.021221 2.663165 2.410468 18 C 3.215704 2.876888 5.282436 4.094647 2.280010 19 O 3.648255 4.048646 5.578277 5.028795 1.403156 20 H 4.901095 4.313650 3.775729 3.394066 2.195218 21 H 4.191549 2.573088 4.470895 2.420211 3.238260 22 O 3.476050 3.069697 6.248192 4.792380 3.403425 23 O 4.855016 5.546864 5.369462 5.748861 1.221355 16 17 18 19 20 16 C 0.000000 17 C 1.538633 0.000000 18 C 2.410468 1.517314 0.000000 19 O 2.412907 2.412903 1.403162 0.000000 20 H 1.111747 2.249530 3.238230 3.233182 0.000000 21 H 2.249548 1.111739 2.195226 3.233208 2.485617 22 O 3.621194 2.510548 1.221355 2.225614 4.417015 23 O 2.510551 3.621193 3.403431 2.225618 2.916926 21 22 23 21 H 0.000000 22 O 2.916939 0.000000 23 O 4.417043 4.426126 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): 1.2934940 0.8918995 0.6671634 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 472.6947523547 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.138497520524 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 6 -0.005336842 -0.000112952 -0.000410271 2 6 -0.005336839 0.000113339 -0.000410588 3 6 -0.035974115 0.012293214 -0.029221018 4 6 0.000179112 0.000815482 -0.002399277 5 6 0.000177750 -0.000817317 -0.002401409 6 6 -0.036002263 -0.012301786 -0.029241142 7 1 -0.002099870 0.000450806 0.002301285 8 1 0.001703276 -0.000115037 0.000138762 9 1 -0.001364211 0.000781908 -0.001108078 10 1 0.003916625 -0.000808242 0.000330477 11 1 0.003916851 0.000807670 0.000330269 12 1 -0.001365238 -0.000782441 -0.001108706 13 1 -0.002099717 -0.000450502 0.002300422 14 1 0.001704113 0.000114822 0.000138521 15 6 0.008774536 -0.000074554 0.006662104 16 6 0.029508732 -0.007438610 0.032644614 17 6 0.029529785 0.007447973 0.032661460 18 6 0.008777516 0.000075255 0.006664586 19 8 0.003931978 0.000000842 -0.012192059 20 1 -0.000386218 0.001916020 0.000826364 21 1 -0.000386165 -0.001915815 0.000826809 22 8 -0.000884009 -0.002852037 -0.003666777 23 8 -0.000884784 0.002851962 -0.003666349 ------------------------------------------------------------------- Cartesian Forces: Max 0.036002263 RMS 0.011536904 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 = 0.000009135 at pt 19 Maximum DWI gradient std dev = 0.001895521 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36445 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476306 0.761521 -0.528184 2 6 0 2.476249 -0.761648 -0.528138 3 6 0 1.193270 -1.292948 0.108733 4 6 0 0.919437 -0.672309 1.439038 5 6 0 0.919531 0.672335 1.439055 6 6 0 1.193431 1.292951 0.108767 7 1 0 3.382120 1.155236 -0.002852 8 1 0 2.515950 -1.139862 -1.584280 9 1 0 1.183243 -2.407654 0.142703 10 1 0 0.636523 -1.301857 2.289618 11 1 0 0.636703 1.301897 2.289653 12 1 0 1.183453 2.407652 0.142689 13 1 0 3.381970 -1.155396 -0.002671 14 1 0 2.515916 1.139666 -1.584356 15 6 0 -1.357098 -1.140029 -0.239532 16 6 0 -0.021327 -0.772084 -0.862797 17 6 0 -0.021312 0.772079 -0.862819 18 6 0 -1.357069 1.140063 -0.239565 19 8 0 -2.060669 0.000028 0.175192 20 1 0 0.104973 -1.233701 -1.868052 21 1 0 0.105037 1.233686 -1.868065 22 8 0 -1.871358 2.212190 0.038885 23 8 0 -1.871401 -2.212145 0.038936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523169 0.000000 3 C 2.504533 1.527717 0.000000 4 C 2.889580 2.510264 1.493282 0.000000 5 C 2.510285 2.889554 2.388939 1.344644 0.000000 6 C 1.527708 2.504525 2.585900 2.388921 1.493269 7 H 1.118697 2.184254 3.285897 3.388772 2.894242 8 H 2.175354 1.122523 2.153882 3.450784 3.869517 9 H 3.487947 2.198006 1.115269 2.182086 3.352075 10 H 3.947447 3.408249 2.250846 1.095379 2.168175 11 H 3.408277 3.947416 3.435026 2.168173 1.095380 12 H 2.198019 3.487949 3.700769 3.352072 2.182097 13 H 2.184254 1.118697 2.195846 2.894127 3.388626 14 H 1.122525 2.175354 3.245543 3.869485 3.450777 15 C 4.288846 3.862773 2.578576 2.866875 3.359369 16 C 2.949929 2.519919 1.640249 2.488662 2.875775 17 C 2.519958 2.949939 2.585239 2.875728 2.488727 18 C 3.862817 4.288835 3.541904 3.359298 2.866957 19 O 4.653896 4.653864 3.502046 3.306112 3.306197 20 H 3.376296 2.764264 2.257339 3.451863 3.903003 21 H 2.764260 3.376301 3.387604 3.902947 3.451892 22 O 4.618245 5.297822 4.656482 4.250800 3.481479 23 O 5.297817 4.618179 3.200313 3.481401 4.250865 6 7 8 9 10 6 C 0.000000 7 H 2.195856 0.000000 8 H 3.245619 2.918670 0.000000 9 H 3.700775 4.189323 2.523069 0.000000 10 H 3.435009 4.339473 4.308778 2.476072 0.000000 11 H 2.250842 3.579721 4.949860 4.320749 2.603754 12 H 1.115261 2.534535 4.164472 4.815306 4.320751 13 H 3.285807 2.310632 1.803252 2.534499 3.579598 14 H 2.153864 1.803249 2.279527 4.164400 4.949831 15 C 3.542020 5.271095 4.099859 2.864666 3.224487 16 C 2.585333 4.004687 2.663376 2.266519 3.263609 17 C 1.640393 3.531246 3.257871 3.545805 3.830381 18 C 2.578713 4.745121 4.691118 4.380138 4.041553 19 O 3.502175 5.566880 5.033937 4.039920 3.666135 20 H 3.387702 4.463819 2.429432 2.565925 4.192065 21 H 2.257427 3.771530 3.395108 4.297101 4.898753 22 O 3.200440 5.358911 5.754945 5.539344 4.868654 23 O 4.656584 6.240230 4.799319 3.062652 3.490541 11 12 13 14 15 11 H 0.000000 12 H 2.476102 0.000000 13 H 4.339301 4.189263 0.000000 14 H 4.308794 2.523080 2.918748 0.000000 15 C 4.041661 4.380243 4.745009 4.691033 0.000000 16 C 3.830450 3.545874 3.531172 3.257765 1.519252 17 C 3.263705 2.266628 4.004666 2.663318 2.414325 18 C 3.224634 2.864812 5.271029 4.099814 2.280092 19 O 3.666282 4.040053 5.566773 5.033876 1.402404 20 H 4.898827 4.297167 3.771537 3.394996 2.190548 21 H 4.192128 2.565990 4.463821 2.429334 3.228697 22 O 3.490696 3.062817 6.240179 4.799312 3.402845 23 O 4.868758 5.539442 5.358764 5.754847 1.221264 16 17 18 19 20 16 C 0.000000 17 C 1.544164 0.000000 18 C 2.414318 1.519244 0.000000 19 O 2.415056 2.415058 1.402411 0.000000 20 H 1.113363 2.247130 3.228667 3.222877 0.000000 21 H 2.247142 1.113357 2.190555 3.222901 2.467387 22 O 3.625127 2.511904 1.221264 2.224428 4.406411 23 O 2.511906 3.625132 3.402852 2.224432 2.915477 21 22 23 21 H 0.000000 22 O 2.915488 0.000000 23 O 4.406440 4.424336 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): 1.2972673 0.8953686 0.6687608 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 473.1869175733 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000180 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) = -0.145396718717 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=5.67D-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=9.49D-08 Max=7.53D-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 6 -0.005592061 -0.000092201 -0.000247894 2 6 -0.005590604 0.000092406 -0.000247921 3 6 -0.029950323 0.009703391 -0.023946602 4 6 0.000760023 0.000540404 -0.002676250 5 6 0.000757884 -0.000542508 -0.002679716 6 6 -0.029982205 -0.009714828 -0.023969915 7 1 -0.002066609 0.000366149 0.002239578 8 1 0.001611532 -0.000159769 0.000200350 9 1 -0.001318781 0.000629756 -0.001060667 10 1 0.003748400 -0.000725846 0.000214606 11 1 0.003748607 0.000725432 0.000214159 12 1 -0.001319975 -0.000630506 -0.001061438 13 1 -0.002066004 -0.000365684 0.002238437 14 1 0.001612516 0.000159556 0.000200146 15 6 0.008540019 -0.000111039 0.006798280 16 6 0.023390332 -0.005356560 0.027529649 17 6 0.023412982 0.005367645 0.027548894 18 6 0.008543772 0.000112294 0.006801888 19 8 0.003786112 0.000001187 -0.012170055 20 1 -0.000242951 0.001721993 0.000805204 21 1 -0.000242783 -0.001721495 0.000805970 22 8 -0.000769653 -0.002734752 -0.003768624 23 8 -0.000770228 0.002734974 -0.003768078 ------------------------------------------------------------------- Cartesian Forces: Max 0.029982205 RMS 0.009626008 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 = 0.000010068 at pt 19 Maximum DWI gradient std dev = 0.002638294 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62321 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473330 0.761478 -0.528238 2 6 0 2.473275 -0.761604 -0.528191 3 6 0 1.179342 -1.288637 0.097702 4 6 0 0.920051 -0.672063 1.437581 5 6 0 0.920143 0.672087 1.437596 6 6 0 1.179485 1.288633 0.097724 7 1 0 3.369797 1.157214 0.010886 8 1 0 2.525592 -1.141050 -1.582974 9 1 0 1.175296 -2.404414 0.136374 10 1 0 0.659092 -1.306319 2.291118 11 1 0 0.659273 1.306357 2.291150 12 1 0 1.175498 2.404407 0.136354 13 1 0 3.369653 -1.157372 0.011058 14 1 0 2.525564 1.140853 -1.583051 15 6 0 -1.352760 -1.140105 -0.235968 16 6 0 -0.010836 -0.774326 -0.849892 17 6 0 -0.010810 0.774327 -0.849904 18 6 0 -1.352728 1.140140 -0.235998 19 8 0 -2.059254 0.000029 0.170444 20 1 0 0.103765 -1.223894 -1.863677 21 1 0 0.103831 1.223884 -1.863685 22 8 0 -1.871644 2.211164 0.037394 23 8 0 -1.871686 -2.211119 0.037445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523083 0.000000 3 C 2.503833 1.530937 0.000000 4 C 2.886548 2.506947 1.497555 0.000000 5 C 2.506967 2.886522 2.388920 1.344151 0.000000 6 C 1.530933 2.503824 2.577270 2.388902 1.497546 7 H 1.118443 2.185457 3.284482 3.373866 2.876048 8 H 2.175963 1.122177 2.158435 3.452747 3.871534 9 H 3.485610 2.196638 1.116455 2.181589 3.350096 10 H 3.939037 3.396539 2.254339 1.094945 2.170424 11 H 3.396563 3.939004 3.437395 2.170423 1.094946 12 H 2.196649 3.485609 3.693248 3.350091 2.181597 13 H 2.185456 1.118443 2.195951 2.875942 3.373726 14 H 1.122179 2.175962 3.246486 3.871506 3.452742 15 C 4.282570 3.855801 2.558307 2.861030 3.354243 16 C 2.938237 2.504887 1.605918 2.471749 2.862069 17 C 2.504912 2.938241 2.563248 2.862016 2.471798 18 C 3.855841 4.282559 3.524442 3.354172 2.861108 19 O 4.648901 4.648871 3.486324 3.306600 3.306682 20 H 3.367483 2.758951 2.237870 3.445162 3.893536 21 H 2.758942 3.367487 3.364004 3.893480 3.445185 22 O 4.615228 5.294862 4.643356 4.250539 3.481867 23 O 5.294856 4.615163 3.188005 3.481791 4.250602 6 7 8 9 10 6 C 0.000000 7 H 2.195969 0.000000 8 H 3.246553 2.921488 0.000000 9 H 3.693252 4.185305 2.524984 0.000000 10 H 3.437378 4.314670 4.303455 2.472894 0.000000 11 H 2.254341 3.545249 4.947907 4.321941 2.612677 12 H 1.116449 2.527089 4.165226 4.808821 4.321941 13 H 3.284401 2.314586 1.803786 2.527057 3.545137 14 H 2.158419 1.803783 2.281903 4.165161 4.947884 15 C 3.524540 5.257486 4.105610 2.850997 3.234399 16 C 2.563326 3.987539 2.665588 2.244286 3.255421 17 C 1.606024 3.509426 3.261808 3.533269 3.826732 18 C 2.558423 4.729005 4.696758 4.369604 4.052024 19 O 3.486434 5.553300 5.039578 4.030487 3.686897 20 H 3.364084 4.455405 2.439447 2.557735 4.192553 21 H 2.237934 3.766297 3.396563 4.279348 4.896185 22 O 3.188117 5.346421 5.761824 5.531474 4.884321 23 O 4.643441 6.230532 4.806959 3.054710 3.507498 11 12 13 14 15 11 H 0.000000 12 H 2.472922 0.000000 13 H 4.314503 4.185246 0.000000 14 H 4.303472 2.524996 2.921559 0.000000 15 C 4.052133 4.369700 4.728901 4.696680 0.000000 16 C 3.826805 3.533329 3.509368 3.261711 1.520348 17 C 3.255501 2.244369 3.987511 2.665528 2.417188 18 C 3.234541 2.851131 5.257422 4.105570 2.280245 19 O 3.687042 4.030610 5.553198 5.039523 1.401503 20 H 4.896259 4.279405 3.766309 3.396453 2.185846 21 H 4.192609 2.557784 4.455405 2.439353 3.218628 22 O 3.507653 3.054867 6.230483 4.806958 3.402201 23 O 4.884422 5.531563 5.346281 5.761730 1.221110 16 17 18 19 20 16 C 0.000000 17 C 1.548653 0.000000 18 C 2.417172 1.520343 0.000000 19 O 2.415932 2.415941 1.401509 0.000000 20 H 1.114901 2.243602 3.218597 3.211587 0.000000 21 H 2.243606 1.114897 2.185850 3.211610 2.447778 22 O 3.628090 2.512867 1.221110 2.223065 4.394990 23 O 2.512868 3.628103 3.402209 2.223071 2.913981 21 22 23 21 H 0.000000 22 O 2.913987 0.000000 23 O 4.395021 4.422283 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): 1.3011585 0.8990389 0.6704396 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 473.7110464436 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000214 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) = -0.150952698809 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=5.75D-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=9.31D-08 Max=7.60D-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 6 -0.005506690 -0.000034923 0.000043131 2 6 -0.005503724 0.000034877 0.000043382 3 6 -0.022021202 0.006296562 -0.017237891 4 6 0.001513739 0.000274237 -0.002641220 5 6 0.001510696 -0.000276651 -0.002645926 6 6 -0.022051328 -0.006308802 -0.017260153 7 1 -0.001907531 0.000233008 0.002054349 8 1 0.001435929 -0.000197733 0.000267820 9 1 -0.001189727 0.000412333 -0.000939280 10 1 0.003436538 -0.000581548 0.000109346 11 1 0.003436653 0.000581327 0.000108636 12 1 -0.001191028 -0.000413176 -0.000940150 13 1 -0.001906439 -0.000232408 0.002052967 14 1 0.001436998 0.000197549 0.000267698 15 6 0.007743897 -0.000173263 0.006597593 16 6 0.015663152 -0.002964425 0.020612983 17 6 0.015682128 0.002974862 0.020630426 18 6 0.007748070 0.000175099 0.006602309 19 8 0.003324139 0.000001547 -0.011661505 20 1 -0.000166918 0.001435556 0.000678218 21 1 -0.000166722 -0.001434770 0.000679141 22 8 -0.000660156 -0.002425122 -0.003711231 23 8 -0.000660472 0.002425863 -0.003710644 ------------------------------------------------------------------- Cartesian Forces: Max 0.022051328 RMS 0.007155981 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 = 0.000010168 at pt 19 Maximum DWI gradient std dev = 0.004182309 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 3.88183 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469357 0.761473 -0.528020 2 6 0 2.469305 -0.761600 -0.527974 3 6 0 1.166100 -1.285310 0.087504 4 6 0 0.921600 -0.671897 1.435680 5 6 0 0.921690 0.671919 1.435691 6 6 0 1.166223 1.285297 0.087511 7 1 0 3.354756 1.158607 0.027988 8 1 0 2.537159 -1.143042 -1.580638 9 1 0 1.165704 -2.401998 0.128945 10 1 0 0.687299 -1.311164 2.292717 11 1 0 0.687480 1.311201 2.292742 12 1 0 1.165894 2.401983 0.128919 13 1 0 3.354622 -1.158758 0.028147 14 1 0 2.537141 1.142843 -1.580717 15 6 0 -1.347513 -1.140266 -0.231266 16 6 0 -0.002148 -0.775713 -0.837403 17 6 0 -0.002111 0.775721 -0.837403 18 6 0 -1.347478 1.140302 -0.231293 19 8 0 -2.057672 0.000030 0.164212 20 1 0 0.102355 -1.213131 -1.859106 21 1 0 0.102422 1.213129 -1.859106 22 8 0 -1.872000 2.209977 0.035384 23 8 0 -1.872043 -2.209931 0.035435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523073 0.000000 3 C 2.503332 1.533437 0.000000 4 C 2.882052 2.501873 1.501211 0.000000 5 C 2.501890 2.882025 2.389161 1.343817 0.000000 6 C 1.533437 2.503324 2.570607 2.389145 1.501206 7 H 1.118387 2.186392 3.281232 3.354488 2.852771 8 H 2.177104 1.121697 2.163964 3.454010 3.873250 9 H 3.484059 2.195865 1.117457 2.181832 3.349044 10 H 3.927864 3.381399 2.256742 1.094564 2.173028 11 H 3.381418 3.927829 3.440061 2.173027 1.094565 12 H 2.195873 3.484056 3.687526 3.349037 2.181837 13 H 2.186391 1.118388 2.192982 2.852679 3.354358 14 H 1.121699 2.177102 3.249406 3.873229 3.454007 15 C 4.274713 3.847014 2.537893 2.854287 3.348439 16 C 2.926944 2.490788 1.574784 2.455808 2.848872 17 C 2.490798 2.926943 2.543229 2.848815 2.455838 18 C 3.847050 4.274703 3.507606 3.348370 2.854356 19 O 4.642518 4.642490 3.471410 3.308199 3.308277 20 H 3.357611 2.752862 2.219471 3.437981 3.883351 21 H 2.752847 3.357619 3.341092 3.883297 3.437993 22 O 4.611179 5.290990 4.631393 4.250910 3.482986 23 O 5.290981 4.611116 3.176153 3.482912 4.250968 6 7 8 9 10 6 C 0.000000 7 H 2.193005 0.000000 8 H 3.249464 2.924675 0.000000 9 H 3.687528 4.180914 2.527555 0.000000 10 H 3.440046 4.283000 4.295710 2.469959 0.000000 11 H 2.256748 3.502393 4.944461 4.324183 2.622365 12 H 1.117453 2.519383 4.167752 4.803981 4.324181 13 H 3.281162 2.317365 1.804628 2.519359 3.502302 14 H 2.163953 1.804626 2.285885 4.167695 4.944447 15 C 3.507683 5.240549 4.112358 2.835133 3.246561 16 C 2.543289 3.969799 2.671219 2.223176 3.249568 17 C 1.574845 3.487701 3.268324 3.520727 3.824660 18 C 2.537982 4.709413 4.703701 4.358182 4.064558 19 O 3.471497 5.536717 5.046146 4.020091 3.712765 20 H 3.341149 4.445715 2.451679 2.548816 4.193972 21 H 2.219504 3.760555 3.399563 4.260524 4.894054 22 O 3.176248 5.331456 5.770178 5.523289 4.903468 23 O 4.631457 6.218242 4.815705 3.045249 3.528928 11 12 13 14 15 11 H 0.000000 12 H 2.469983 0.000000 13 H 4.282842 4.180857 0.000000 14 H 4.295727 2.527569 2.924737 0.000000 15 C 4.064665 4.358265 4.709322 4.703630 0.000000 16 C 3.824736 3.520775 3.487665 3.268236 1.519969 17 C 3.249628 2.223228 3.969766 2.671160 2.418370 18 C 3.246692 2.835249 5.240490 4.112325 2.280568 19 O 3.712905 4.020200 5.536626 5.046098 1.400358 20 H 4.894125 4.260565 3.760575 3.399456 2.181121 21 H 4.194014 2.548841 4.445715 2.451591 3.207903 22 O 3.529079 3.045393 6.218201 4.815712 3.401517 23 O 4.903566 5.523365 5.331327 5.770091 1.220838 16 17 18 19 20 16 C 0.000000 17 C 1.551434 0.000000 18 C 2.418346 1.519968 0.000000 19 O 2.414578 2.414593 1.400364 0.000000 20 H 1.116303 2.238375 3.207872 3.198639 0.000000 21 H 2.238371 1.116302 2.181121 3.198661 2.426260 22 O 3.629387 2.513033 1.220838 2.221472 4.382333 23 O 2.513033 3.629409 3.401526 2.221479 2.912240 21 22 23 21 H 0.000000 22 O 2.912240 0.000000 23 O 4.382367 4.419909 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): 1.3050913 0.9029326 0.6721884 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 474.2642833135 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000274 0.000000 0.000358 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.154879042452 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=6.24D-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=2.89D-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=8.80D-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 6 -0.004852301 0.000072807 0.000510380 2 6 -0.004848279 -0.000073088 0.000510703 3 6 -0.012886099 0.002443763 -0.009697572 4 6 0.002496869 0.000013437 -0.002148350 5 6 0.002492975 -0.000016118 -0.002153680 6 6 -0.012907328 -0.002453614 -0.009713336 7 1 -0.001556667 0.000042536 0.001670890 8 1 0.001136398 -0.000213035 0.000335180 9 1 -0.000942130 0.000151276 -0.000714555 10 1 0.002903178 -0.000339613 0.000015432 11 1 0.002903082 0.000339569 0.000014530 12 1 -0.000943346 -0.000151982 -0.000715376 13 1 -0.001555214 -0.000041926 0.001669464 14 1 0.001137395 0.000212918 0.000335210 15 6 0.006072280 -0.000257478 0.005808824 16 6 0.007247697 -0.000684521 0.012309113 17 6 0.007257021 0.000691118 0.012319525 18 6 0.006075973 0.000259725 0.005814198 19 8 0.002285215 0.000001784 -0.010325667 20 1 -0.000171729 0.001022217 0.000449822 21 1 -0.000171700 -0.001021326 0.000450566 22 8 -0.000586614 -0.001797157 -0.003372866 23 8 -0.000586674 0.001798708 -0.003372436 ------------------------------------------------------------------- Cartesian Forces: Max 0.012907328 RMS 0.004391645 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 = 0.000008436 at pt 33 Maximum DWI gradient std dev = 0.007699314 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13991 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.463883 0.761609 -0.526900 2 6 0 2.463836 -0.761736 -0.526853 3 6 0 1.154752 -1.284275 0.079319 4 6 0 0.925798 -0.671867 1.433359 5 6 0 0.925883 0.671885 1.433363 6 6 0 1.154855 1.284252 0.079310 7 1 0 3.336678 1.157997 0.049801 8 1 0 2.551244 -1.146440 -1.576177 9 1 0 1.154087 -2.401629 0.120570 10 1 0 0.725229 -1.315653 2.295279 11 1 0 0.725406 1.315690 2.295291 12 1 0 1.154262 2.401606 0.120533 13 1 0 3.336564 -1.158140 0.049940 14 1 0 2.551238 1.146241 -1.576256 15 6 0 -1.341408 -1.140626 -0.224827 16 6 0 0.002767 -0.775767 -0.826714 17 6 0 0.002810 0.775780 -0.826706 18 6 0 -1.341370 1.140665 -0.224847 19 8 0 -2.056457 0.000031 0.155365 20 1 0 0.099250 -1.202036 -1.855127 21 1 0 0.099315 1.202045 -1.855120 22 8 0 -1.872611 2.208801 0.032462 23 8 0 -1.872654 -2.208753 0.032514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523346 0.000000 3 C 2.503391 1.534337 0.000000 4 C 2.874573 2.493204 1.503625 0.000000 5 C 2.493216 2.874547 2.390059 1.343752 0.000000 6 C 1.534340 2.503385 2.568527 2.390045 1.503623 7 H 1.118695 2.186267 3.275113 3.327908 2.821787 8 H 2.179281 1.121034 2.170219 3.453201 3.873685 9 H 3.484374 2.196326 1.118116 2.183485 3.349924 10 H 3.911858 3.360656 2.257422 1.094347 2.175654 11 H 3.360665 3.911820 3.443064 2.175653 1.094347 12 H 2.196330 3.484369 3.686111 3.349917 2.183487 13 H 2.186265 1.118696 2.185652 2.821720 3.327798 14 H 1.121035 2.179280 3.255535 3.873674 3.453201 15 C 4.264972 3.835969 2.518721 2.847725 3.342962 16 C 2.917278 2.479309 1.551304 2.443503 2.838272 17 C 2.479307 2.917279 2.528177 2.838218 2.443516 18 C 3.835997 4.264966 3.493348 3.342898 2.847780 19 O 4.634540 4.634519 3.459349 3.313391 3.313460 20 H 3.348370 2.747625 2.205204 3.431967 3.874154 21 H 2.747606 3.348387 3.322317 3.874108 3.431968 22 O 4.605696 5.285991 4.622630 4.253452 3.486575 23 O 5.285977 4.605637 3.165760 3.486505 4.253500 6 7 8 9 10 6 C 0.000000 7 H 2.185672 0.000000 8 H 3.255581 2.927652 0.000000 9 H 3.686112 4.176081 2.531106 0.000000 10 H 3.443052 4.240375 4.283822 2.468324 0.000000 11 H 2.257429 3.447584 4.938019 4.328007 2.631344 12 H 1.118114 2.512868 4.173609 4.803235 4.328003 13 H 3.275057 2.316137 1.805857 2.512858 3.447525 14 H 2.170215 1.805856 2.292681 4.173563 4.938017 15 C 3.493403 5.219538 4.120548 2.817255 3.263826 16 C 2.528215 3.952555 2.682131 2.205972 3.249656 17 C 1.551328 3.468290 3.278895 3.509801 3.826588 18 C 2.518783 4.686136 4.712683 4.346777 4.081099 19 O 3.459413 5.517059 5.054062 4.009586 3.748071 20 H 3.322346 4.436153 2.468436 2.540685 4.198884 21 H 2.205208 3.756486 3.406633 4.242919 4.894526 22 O 3.165839 5.314244 5.780645 5.515862 4.928579 23 O 4.622671 6.202616 4.825688 3.034159 3.559035 11 12 13 14 15 11 H 0.000000 12 H 2.468340 0.000000 13 H 4.240234 4.176029 0.000000 14 H 4.283836 2.531121 2.927699 0.000000 15 C 4.081201 4.346843 4.686067 4.712623 0.000000 16 C 3.826658 3.509832 3.468275 3.278816 1.517299 17 C 3.249694 2.205995 3.952527 2.682080 2.416980 18 C 3.263938 2.817346 5.219490 4.120526 2.281291 19 O 3.748200 4.009675 5.516988 5.054025 1.398907 20 H 4.894588 4.242938 3.756515 3.406527 2.176498 21 H 4.198906 2.540681 4.436160 2.468362 3.197130 22 O 3.559176 3.034286 6.202589 4.825708 3.401034 23 O 4.928669 5.515920 5.314136 5.780566 1.220386 16 17 18 19 20 16 C 0.000000 17 C 1.551548 0.000000 18 C 2.416953 1.517299 0.000000 19 O 2.409719 2.409737 1.398913 0.000000 20 H 1.117429 2.231302 3.197100 3.183413 0.000000 21 H 2.231296 1.117430 2.176494 3.183432 2.404082 22 O 3.628068 2.511757 1.220385 2.219812 4.368643 23 O 2.511757 3.628093 3.401044 2.219820 2.909479 21 22 23 21 H 0.000000 22 O 2.909470 0.000000 23 O 4.368680 4.417554 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): 1.3085646 0.9067359 0.6737758 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 474.7885287974 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000383 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) = -0.157168055121 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=6.51D-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=9.16D-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 6 -0.003276688 0.000197677 0.001065889 2 6 -0.003273093 -0.000197953 0.001065794 3 6 -0.004938261 -0.000546541 -0.003273464 4 6 0.003597852 -0.000201650 -0.001053872 5 6 0.003593619 0.000199052 -0.001058322 6 6 -0.004947217 0.000541594 -0.003280215 7 1 -0.000964930 -0.000150034 0.001014816 8 1 0.000680773 -0.000163410 0.000369903 9 1 -0.000561431 -0.000055818 -0.000377774 10 1 0.002062794 0.000010106 -0.000086077 11 1 0.002062354 -0.000010084 -0.000086867 12 1 -0.000562233 0.000055459 -0.000378293 13 1 -0.000963584 0.000150379 0.001013823 14 1 0.000681415 0.000163388 0.000370149 15 6 0.003185153 -0.000317409 0.003982410 16 6 0.000876749 0.000471161 0.004547004 17 6 0.000875841 -0.000469987 0.004548501 18 6 0.003186842 0.000319543 0.003986986 19 8 0.000342926 0.000001573 -0.007645538 20 1 -0.000226167 0.000486750 0.000188467 21 1 -0.000226508 -0.000486248 0.000188668 22 8 -0.000603092 -0.000742404 -0.002550928 23 8 -0.000603113 0.000744857 -0.002551062 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645538 RMS 0.002110130 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 = 0.000004323 at pt 33 Maximum DWI gradient std dev = 0.015614384 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39585 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.458002 0.762013 -0.523712 2 6 0 2.457962 -0.762141 -0.523667 3 6 0 1.147269 -1.286601 0.075033 4 6 0 0.936631 -0.671985 1.431792 5 6 0 0.936705 0.671997 1.431788 6 6 0 1.147357 1.286570 0.075013 7 1 0 3.320475 1.154033 0.072190 8 1 0 2.564790 -1.150576 -1.568995 9 1 0 1.142753 -2.404220 0.114054 10 1 0 0.772647 -1.317094 2.300339 11 1 0 0.772805 1.317130 2.300332 12 1 0 1.142911 2.404190 0.114007 13 1 0 3.320385 -1.154168 0.072305 14 1 0 2.564796 1.150379 -1.569070 15 6 0 -1.337388 -1.141234 -0.218185 16 6 0 0.002302 -0.775004 -0.820451 17 6 0 0.002340 0.775016 -0.820444 18 6 0 -1.337349 1.141278 -0.218196 19 8 0 -2.058473 0.000034 0.143822 20 1 0 0.092693 -1.194804 -1.852754 21 1 0 0.092744 1.194816 -1.852747 22 8 0 -1.874055 2.208635 0.028637 23 8 0 -1.874098 -2.208581 0.028687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524153 0.000000 3 C 2.504662 1.533432 0.000000 4 C 2.862676 2.479192 1.504300 0.000000 5 C 2.479199 2.862652 2.391909 1.343982 0.000000 6 C 1.533434 2.504659 2.573171 2.391902 1.504298 7 H 1.119214 2.184192 3.267954 3.296296 2.786256 8 H 2.182204 1.120270 2.175016 3.447416 3.870030 9 H 3.487356 2.198383 1.118310 2.186220 3.352908 10 H 3.890806 3.335156 2.256825 1.094271 2.176644 11 H 3.335156 3.890770 3.445518 2.176644 1.094271 12 H 2.198385 3.487354 3.690999 3.352904 2.186221 13 H 2.184191 1.119214 2.177148 2.786214 3.296210 14 H 1.120271 2.182204 3.263637 3.870027 3.447417 15 C 4.256839 3.826449 2.506119 2.848470 3.343908 16 C 2.912204 2.473563 1.540965 2.440529 2.835402 17 C 2.473559 2.912217 2.522500 2.835363 2.440533 18 C 3.826469 4.256841 3.486245 3.343856 2.848507 19 O 4.628688 4.628675 3.454988 3.328832 3.328886 20 H 3.345171 2.747393 2.199300 3.431299 3.871113 21 H 2.747381 3.345205 3.314482 3.871084 3.431295 22 O 4.600492 5.281753 4.620306 4.262250 3.497208 23 O 5.281729 4.600438 3.159250 3.497146 4.262281 6 7 8 9 10 6 C 0.000000 7 H 2.177158 0.000000 8 H 3.263672 2.928441 0.000000 9 H 3.691000 4.171976 2.535047 0.000000 10 H 3.445511 4.190768 4.267464 2.469547 0.000000 11 H 2.256827 3.388486 4.926710 4.331873 2.634225 12 H 1.118309 2.511260 4.182176 4.808410 4.331870 13 H 3.267913 2.308200 1.806876 2.511265 3.388458 14 H 2.175015 1.806875 2.300955 4.182139 4.926718 15 C 3.486281 5.200794 4.129379 2.802966 3.290309 16 C 2.522517 3.940592 2.695870 2.197333 3.259850 17 C 1.540972 3.456945 3.291562 3.504479 3.835308 18 C 2.506161 4.666884 4.722704 4.339568 4.103498 19 O 3.455033 5.501811 5.062825 4.003645 3.794816 20 H 3.314486 4.431819 2.488722 2.536464 4.210163 21 H 2.199293 3.758364 3.419414 4.233662 4.901029 22 O 3.159318 5.300682 5.791379 5.512428 4.959478 23 O 4.620327 6.188106 4.834842 3.024394 3.600057 11 12 13 14 15 11 H 0.000000 12 H 2.469554 0.000000 13 H 4.190654 4.171935 0.000000 14 H 4.267472 2.535064 2.928474 0.000000 15 C 4.103584 4.339616 4.666840 4.722651 0.000000 16 C 3.835360 3.504493 3.456942 3.291490 1.513810 17 C 3.259870 2.197341 3.940580 2.695834 2.414457 18 C 3.290389 2.803033 5.200764 4.129368 2.282512 19 O 3.794920 4.003713 5.501764 5.062797 1.397678 20 H 4.901070 4.233658 3.758390 3.419306 2.172514 21 H 4.210168 2.536446 4.431841 2.488673 3.189703 22 O 3.600173 3.024503 6.188098 4.834871 3.401552 23 O 4.959548 5.512466 5.300598 5.791306 1.219932 16 17 18 19 20 16 C 0.000000 17 C 1.550020 0.000000 18 C 2.414438 1.513809 0.000000 19 O 2.403601 2.403613 1.397682 0.000000 20 H 1.118057 2.225762 3.189682 3.168827 0.000000 21 H 2.225760 1.118058 2.172507 3.168837 2.389620 22 O 3.625433 2.509395 1.219931 2.219278 4.357880 23 O 2.509394 3.625452 3.401560 2.219286 2.904451 21 22 23 21 H 0.000000 22 O 2.904434 0.000000 23 O 4.357910 4.417216 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): 1.3100981 0.9086362 0.6741632 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 475.0441225759 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000536 0.000000 0.000612 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.158293231366 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=6.24D-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=7.48D-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 6 -0.001162630 0.000178713 0.001022768 2 6 -0.001160959 -0.000178718 0.001022195 3 6 -0.001351887 -0.000847170 -0.000484658 4 6 0.003896527 -0.000237342 0.000167513 5 6 0.003892915 0.000235547 0.000165184 6 6 -0.001355084 0.000845519 -0.000486987 7 1 -0.000360043 -0.000130777 0.000349391 8 1 0.000240979 -0.000042901 0.000262674 9 1 -0.000210356 -0.000061603 -0.000090889 10 1 0.001143655 0.000220672 -0.000172596 11 1 0.001142977 -0.000220599 -0.000172832 12 1 -0.000210695 0.000061476 -0.000091071 13 1 -0.000359355 0.000130802 0.000349054 14 1 0.000241183 0.000042938 0.000262991 15 6 0.000167743 -0.000197399 0.001344166 16 6 -0.000643078 0.000185654 0.001078214 17 6 -0.000645326 -0.000186599 0.001076767 18 6 0.000167451 0.000198726 0.001345957 19 8 -0.001694288 0.000000838 -0.004277704 20 1 -0.000163719 0.000094842 0.000062240 21 1 -0.000164118 -0.000094935 0.000062117 22 8 -0.000705683 0.000165565 -0.001396810 23 8 -0.000706208 -0.000163252 -0.001397682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277704 RMS 0.001061755 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 = 0.000000380 at pt 21 Maximum DWI gradient std dev = 0.029877089 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25234 NET REACTION COORDINATE UP TO THIS POINT = 4.64818 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455217 0.762429 -0.520441 2 6 0 2.455183 -0.762557 -0.520398 3 6 0 1.143877 -1.288795 0.074478 4 6 0 0.953945 -0.672067 1.433210 5 6 0 0.954004 0.672074 1.433199 6 6 0 1.143953 1.288760 0.074451 7 1 0 3.312943 1.151265 0.084702 8 1 0 2.572032 -1.152507 -1.563466 9 1 0 1.136066 -2.406425 0.112143 10 1 0 0.817977 -1.316247 2.306940 11 1 0 0.818102 1.316280 2.306920 12 1 0 1.136210 2.406390 0.112089 13 1 0 3.312868 -1.151397 0.084799 14 1 0 2.572045 1.152315 -1.563535 15 6 0 -1.339474 -1.141609 -0.216062 16 6 0 -0.000294 -0.774622 -0.816086 17 6 0 -0.000262 0.774630 -0.816085 18 6 0 -1.339436 1.141656 -0.216071 19 8 0 -2.066335 0.000036 0.131990 20 1 0 0.087371 -1.192532 -1.849804 21 1 0 0.087409 1.192536 -1.849806 22 8 0 -1.877036 2.209702 0.024977 23 8 0 -1.877082 -2.209642 0.025023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524986 0.000000 3 C 2.506204 1.533077 0.000000 4 C 2.851025 2.465459 1.504187 0.000000 5 C 2.465463 2.851007 2.393153 1.344142 0.000000 6 C 1.533079 2.506206 2.577555 2.393150 1.504186 7 H 1.119413 2.182799 3.264788 3.272290 2.759104 8 H 2.183696 1.119690 2.177398 3.439345 3.863562 9 H 3.490265 2.200563 1.118291 2.187780 3.354920 10 H 3.872406 3.313738 2.256291 1.094010 2.176085 11 H 3.313738 3.872379 3.446206 2.176085 1.094010 12 H 2.200564 3.490265 3.695385 3.354919 2.187780 13 H 2.182798 1.119413 2.173363 2.759073 3.272227 14 H 1.119690 2.183696 3.268298 3.863560 3.439346 15 C 4.256487 3.825665 2.504618 2.863623 3.357015 16 C 2.911952 2.473245 1.538378 2.445489 2.839524 17 C 2.473243 2.911972 2.521880 2.839502 2.445490 18 C 3.825682 4.256497 3.486884 3.356980 2.863646 19 O 4.631559 4.631553 3.459748 3.356634 3.356670 20 H 3.346008 2.749314 2.197347 3.435115 3.873747 21 H 2.749313 3.346052 3.313004 3.873735 3.435111 22 O 4.600053 5.282033 4.622537 4.278103 3.515988 23 O 5.282002 4.600006 3.158576 3.515941 4.278118 6 7 8 9 10 6 C 0.000000 7 H 2.173367 0.000000 8 H 3.268327 2.927930 0.000000 9 H 3.695385 4.170935 2.538104 0.000000 10 H 3.446204 4.153529 4.252477 2.471195 0.000000 11 H 2.256291 3.345102 4.914373 4.333206 2.632526 12 H 1.118291 2.512818 4.187460 4.812815 4.333205 13 H 3.264760 2.302661 1.807102 2.512829 3.345082 14 H 2.177398 1.807102 2.304823 4.187429 4.914380 15 C 3.486904 5.195450 4.137087 2.799246 3.324249 16 C 2.521884 3.936749 2.705223 2.194471 3.273563 17 C 1.538380 3.454070 3.299868 3.503135 3.846370 18 C 2.504649 4.662100 4.730564 4.338746 4.130533 19 O 3.459779 5.501290 5.071230 4.005848 3.844771 20 H 3.312995 4.431705 2.501425 2.534272 4.222276 21 H 2.197342 3.761395 3.428493 4.231010 4.909812 22 O 3.158632 5.297144 5.798431 5.513166 4.990266 23 O 4.622544 6.183495 4.841017 3.020824 3.642614 11 12 13 14 15 11 H 0.000000 12 H 2.471197 0.000000 13 H 4.153445 4.170903 0.000000 14 H 4.252484 2.538118 2.927954 0.000000 15 C 4.130591 4.338777 4.662070 4.730512 0.000000 16 C 3.846401 3.503139 3.454069 3.299802 1.512650 17 C 3.273570 2.194475 3.936750 2.705197 2.413604 18 C 3.324296 2.799297 5.195435 4.137082 2.283265 19 O 3.844840 4.005900 5.501259 5.071205 1.397433 20 H 4.909833 4.230996 3.761411 3.428390 2.169699 21 H 4.222274 2.534257 4.431738 2.501397 3.186431 22 O 3.642696 3.020915 6.183499 4.841049 3.402698 23 O 4.990310 5.513190 5.297078 5.798362 1.219770 16 17 18 19 20 16 C 0.000000 17 C 1.549251 0.000000 18 C 2.413595 1.512650 0.000000 19 O 2.401556 2.401562 1.397436 0.000000 20 H 1.118440 2.223956 3.186424 3.160408 0.000000 21 H 2.223955 1.118441 2.169692 3.160409 2.385068 22 O 3.624325 2.507807 1.219770 2.220340 4.353033 23 O 2.507804 3.624333 3.402703 2.220345 2.899753 21 22 23 21 H 0.000000 22 O 2.899738 0.000000 23 O 4.353047 4.419344 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): 1.3098436 0.9067831 0.6726507 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 474.9050018073 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000660 0.000000 0.000534 Rot= 1.000000 0.000000 -0.000072 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) = -0.158889051264 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=6.88D-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 6 -0.000169353 0.000067349 0.000278544 2 6 -0.000168670 -0.000067100 0.000277970 3 6 -0.000264263 -0.000179222 0.000236157 4 6 0.002988910 -0.000132520 0.000630491 5 6 0.002986562 0.000131640 0.000629515 6 6 -0.000265891 0.000178604 0.000235285 7 1 -0.000069001 -0.000025829 0.000072475 8 1 0.000053181 -0.000005593 0.000068375 9 1 -0.000054820 -0.000007405 0.000004568 10 1 0.000610854 0.000134367 -0.000105584 11 1 0.000610333 -0.000134207 -0.000105470 12 1 -0.000054994 0.000007356 0.000004506 13 1 -0.000068755 0.000025835 0.000072318 14 1 0.000053244 0.000005665 0.000068537 15 6 -0.000747156 -0.000018339 0.000009093 16 6 -0.000414650 0.000056897 0.000854774 17 6 -0.000415463 -0.000057687 0.000853717 18 6 -0.000747408 0.000018797 0.000008959 19 8 -0.002098726 0.000000391 -0.002659228 20 1 -0.000044212 0.000022323 0.000059012 21 1 -0.000044332 -0.000022485 0.000058906 22 8 -0.000837152 0.000219491 -0.000776007 23 8 -0.000838235 -0.000218325 -0.000776914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988910 RMS 0.000734122 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 = 0.000000118 at pt 35 Maximum DWI gradient std dev = 0.031690188 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25340 NET REACTION COORDINATE UP TO THIS POINT = 4.90158 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.454630 0.762662 -0.520464 2 6 0 2.454600 -0.762788 -0.520425 3 6 0 1.143787 -1.289309 0.076638 4 6 0 0.971848 -0.672077 1.437302 5 6 0 0.971895 0.672081 1.437288 6 6 0 1.143854 1.289271 0.076608 7 1 0 3.311866 1.150621 0.086060 8 1 0 2.572601 -1.153179 -1.562902 9 1 0 1.134301 -2.406917 0.113723 10 1 0 0.854999 -1.315908 2.313787 11 1 0 0.855096 1.315939 2.313759 12 1 0 1.134433 2.406880 0.113666 13 1 0 3.311802 -1.150751 0.086143 14 1 0 2.572618 1.152995 -1.562964 15 6 0 -1.344259 -1.141716 -0.216832 16 6 0 -0.002229 -0.774368 -0.809705 17 6 0 -0.002201 0.774371 -0.809710 18 6 0 -1.344221 1.141765 -0.216844 19 8 0 -2.076823 0.000037 0.119401 20 1 0 0.085898 -1.190955 -1.844385 21 1 0 0.085931 1.190947 -1.844395 22 8 0 -1.881758 2.210447 0.021405 23 8 0 -1.881810 -2.210383 0.021448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525450 0.000000 3 C 2.507076 1.533603 0.000000 4 C 2.844287 2.457535 1.503977 0.000000 5 C 2.457539 2.844275 2.393317 1.344158 0.000000 6 C 1.533605 2.507079 2.578580 2.393316 1.503976 7 H 1.119480 2.182628 3.264034 3.259412 2.744136 8 H 2.184271 1.119414 2.179021 3.434398 3.859400 9 H 3.491661 2.201930 1.118263 2.188132 3.355358 10 H 3.861639 3.301125 2.255869 1.093800 2.175780 11 H 3.301128 3.861621 3.446066 2.175779 1.093800 12 H 2.201929 3.491662 3.696386 3.355357 2.188132 13 H 2.182628 1.119481 2.172459 2.744111 3.259368 14 H 1.119414 2.184271 3.270275 3.859397 3.434400 15 C 4.260329 3.829762 2.509637 2.884627 3.374987 16 C 2.912436 2.473828 1.537570 2.451190 2.844312 17 C 2.473827 2.912458 2.521444 2.844301 2.451189 18 C 3.829775 4.260343 3.490908 3.374966 2.884640 19 O 4.639514 4.639512 3.469376 3.388657 3.388679 20 H 3.343693 2.747170 2.195252 3.438548 3.876244 21 H 2.747173 3.343735 3.310755 3.876241 3.438545 22 O 4.603690 5.285613 4.626582 4.296135 3.537602 23 O 5.285583 4.603652 3.163173 3.537569 4.296142 6 7 8 9 10 6 C 0.000000 7 H 2.172462 0.000000 8 H 3.270301 2.927982 0.000000 9 H 3.696387 4.171167 2.540007 0.000000 10 H 3.446066 4.133126 4.243272 2.471556 0.000000 11 H 2.255868 3.320496 4.906615 4.333333 2.631847 12 H 1.118263 2.513994 4.189657 4.813797 4.333333 13 H 3.264015 2.301372 1.807145 2.514006 3.320476 14 H 2.179021 1.807145 2.306173 4.189631 4.906617 15 C 3.490918 5.198659 4.141717 2.802366 3.357248 16 C 2.521441 3.935887 2.709345 2.193088 3.283948 17 C 1.537571 3.453550 3.303384 3.502137 3.854906 18 C 2.509660 4.665938 4.734990 4.341139 4.157021 19 O 3.469397 5.510256 5.077124 4.013075 3.891352 20 H 3.310741 4.429048 2.502868 2.532173 4.230547 21 H 2.195249 3.759646 3.428948 4.228230 4.915920 22 O 3.163217 5.301051 5.802182 5.515903 5.017972 23 O 4.626583 6.186663 4.844546 3.023916 3.680358 11 12 13 14 15 11 H 0.000000 12 H 2.471557 0.000000 13 H 4.133067 4.171143 0.000000 14 H 4.243279 2.540018 2.928001 0.000000 15 C 4.157057 4.341160 4.665917 4.734943 0.000000 16 C 3.854922 3.502136 3.453551 3.303326 1.512444 17 C 3.283948 2.193090 3.935894 2.709324 2.413299 18 C 3.357273 2.802406 5.198652 4.141714 2.283481 19 O 3.891395 4.013115 5.510236 5.077102 1.397606 20 H 4.915928 4.228215 3.759656 3.428859 2.167188 21 H 4.230542 2.532163 4.429082 2.502849 3.183665 22 O 3.680408 3.023988 6.186672 4.844573 3.403330 23 O 5.017997 5.515918 5.301002 5.802120 1.219750 16 17 18 19 20 16 C 0.000000 17 C 1.548740 0.000000 18 C 2.413296 1.512445 0.000000 19 O 2.401433 2.401437 1.397608 0.000000 20 H 1.118872 2.222796 3.183664 3.154723 0.000000 21 H 2.222795 1.118872 2.167182 3.154721 2.381902 22 O 3.623878 2.507150 1.219749 2.221163 4.349986 23 O 2.507146 3.623881 3.403334 2.221167 2.896971 21 22 23 21 H 0.000000 22 O 2.896962 0.000000 23 O 4.349991 4.420830 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): 1.3093990 0.9028194 0.6703391 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 474.6078666315 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000667 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) = -0.159297543317 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=2.66D-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=1.23D-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 6 -0.000042411 0.000020341 -0.000206293 2 6 -0.000042118 -0.000019911 -0.000206774 3 6 0.000126594 -0.000004912 0.000442077 4 6 0.002088148 -0.000062119 0.000636156 5 6 0.002086942 0.000061756 0.000635791 6 6 0.000125717 0.000004705 0.000441770 7 1 0.000009632 -0.000002317 -0.000031574 8 1 -0.000023342 -0.000004706 -0.000016479 9 1 0.000000533 0.000002713 0.000032424 10 1 0.000352248 0.000058991 -0.000027852 11 1 0.000351975 -0.000058888 -0.000027740 12 1 0.000000417 -0.000002730 0.000032399 13 1 0.000009720 0.000002341 -0.000031696 14 1 -0.000023301 0.000004798 -0.000016402 15 6 -0.000618402 0.000011622 -0.000113259 16 6 -0.000173707 0.000027044 0.000917298 17 6 -0.000173928 -0.000027673 0.000916676 18 6 -0.000618342 -0.000011580 -0.000113637 19 8 -0.001664639 0.000000174 -0.002180747 20 1 -0.000003297 0.000016411 0.000066630 21 1 -0.000003308 -0.000016525 0.000066565 22 8 -0.000881967 0.000055588 -0.000607405 23 8 -0.000883165 -0.000055123 -0.000607925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180747 RMS 0.000573319 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 = 0.020798178 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25687 NET REACTION COORDINATE UP TO THIS POINT = 5.15845 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.454179 0.762794 -0.523315 2 6 0 2.454150 -0.762915 -0.523281 3 6 0 1.145597 -1.289398 0.080501 4 6 0 0.988367 -0.672061 1.442624 5 6 0 0.988406 0.672064 1.442608 6 6 0 1.145659 1.289359 0.080469 7 1 0 3.313810 1.150537 0.079977 8 1 0 2.567978 -1.153490 -1.566050 9 1 0 1.135509 -2.406977 0.117556 10 1 0 0.884935 -1.315795 2.320750 11 1 0 0.885013 1.315824 2.320719 12 1 0 1.135630 2.406939 0.117497 13 1 0 3.313753 -1.150664 0.080048 14 1 0 2.568000 1.153317 -1.566105 15 6 0 -1.348832 -1.141842 -0.217746 16 6 0 -0.003069 -0.774265 -0.801485 17 6 0 -0.003042 0.774263 -0.801495 18 6 0 -1.348794 1.141890 -0.217760 19 8 0 -2.087226 0.000038 0.105727 20 1 0 0.086405 -1.189265 -1.837187 21 1 0 0.086438 1.189247 -1.837202 22 8 0 -1.887724 2.210547 0.017464 23 8 0 -1.887785 -2.210481 0.017504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525709 0.000000 3 C 2.507683 1.534290 0.000000 4 C 2.841185 2.453886 1.503730 0.000000 5 C 2.453890 2.841177 2.393194 1.344125 0.000000 6 C 1.534292 2.507687 2.578757 2.393193 1.503730 7 H 1.119497 2.182713 3.264113 3.253668 2.737372 8 H 2.184580 1.119318 2.180085 3.432064 3.857424 9 H 3.492428 2.202822 1.118239 2.188010 3.355278 10 H 3.856393 3.294939 2.255517 1.093708 2.175643 11 H 3.294944 3.856382 3.445818 2.175643 1.093708 12 H 2.202822 3.492430 3.696536 3.355278 2.188010 13 H 2.182714 1.119497 2.172590 2.737352 3.253636 14 H 1.119318 2.184580 3.271299 3.857421 3.432066 15 C 4.264258 3.834006 2.516525 2.905171 3.392596 16 C 2.911700 2.472944 1.537106 2.455487 2.847954 17 C 2.472943 2.911719 2.521108 2.847949 2.455485 18 C 3.834016 4.264271 3.496013 3.392583 2.905178 19 O 4.647779 4.647778 3.480579 3.420276 3.420290 20 H 3.338135 2.741229 2.193044 3.440668 3.877525 21 H 2.741233 3.338171 3.308033 3.877525 3.440665 22 O 4.608747 5.290156 4.631914 4.314210 3.559507 23 O 5.290132 4.608719 3.170768 3.559488 4.314216 6 7 8 9 10 6 C 0.000000 7 H 2.172591 0.000000 8 H 3.271319 2.928176 0.000000 9 H 3.696536 4.171608 2.541206 0.000000 10 H 3.445818 4.123505 4.238655 2.471342 0.000000 11 H 2.255517 3.308670 4.902740 4.333119 2.631619 12 H 1.118239 2.514840 4.190777 4.813916 4.333120 13 H 3.264100 2.301202 1.807160 2.514851 3.308651 14 H 2.180085 1.807160 2.306807 4.190756 4.902740 15 C 3.496019 5.204216 4.142398 2.808014 3.385844 16 C 2.521104 3.934912 2.708996 2.192429 3.290921 17 C 1.537107 3.452547 3.303169 3.501605 3.860733 18 C 2.516541 4.672108 4.735796 4.344958 4.180167 19 O 3.480593 5.522274 5.079015 4.022423 3.933381 20 H 3.308020 4.423385 2.496598 2.530704 4.235811 21 H 2.193042 3.754065 3.423446 4.225453 4.919492 22 O 3.170799 5.308812 5.803236 5.520098 5.042604 23 O 4.631914 6.193298 4.845482 3.031324 3.713944 11 12 13 14 15 11 H 0.000000 12 H 2.471342 0.000000 13 H 4.123464 4.171590 0.000000 14 H 4.238662 2.541214 2.928190 0.000000 15 C 4.180190 4.344972 4.672093 4.735757 0.000000 16 C 3.860741 3.501603 3.452548 3.303122 1.512263 17 C 3.290919 2.192430 3.934920 2.708979 2.413166 18 C 3.385856 2.808044 5.204214 4.142395 2.283732 19 O 3.933407 4.022452 5.522260 5.078997 1.397766 20 H 4.919495 4.225440 3.754072 3.423374 2.164426 21 H 4.235806 2.530697 4.423414 2.496584 3.180662 22 O 3.713971 3.031377 6.193305 4.845504 3.403563 23 O 5.042622 5.520109 5.308777 5.803186 1.219756 16 17 18 19 20 16 C 0.000000 17 C 1.548528 0.000000 18 C 2.413164 1.512264 0.000000 19 O 2.401310 2.401312 1.397767 0.000000 20 H 1.119334 2.221734 3.180664 3.148655 0.000000 21 H 2.221734 1.119334 2.164423 3.148652 2.378512 22 O 3.623770 2.507116 1.219756 2.221248 4.346911 23 O 2.507112 3.623771 3.403565 2.221251 2.894855 21 22 23 21 H 0.000000 22 O 2.894850 0.000000 23 O 4.346912 4.421028 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): 1.3090232 0.8984168 0.6679721 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 474.2946391708 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.159611773852 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=5.69D-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 6 -0.000063403 0.000012491 -0.000347317 2 6 -0.000063301 -0.000012056 -0.000347686 3 6 0.000225392 0.000008769 0.000445805 4 6 0.001492453 -0.000031259 0.000534833 5 6 0.001491887 0.000031119 0.000534705 6 6 0.000224892 -0.000008824 0.000445698 7 1 0.000016798 -0.000000784 -0.000069295 8 1 -0.000051291 -0.000000385 -0.000028339 9 1 0.000016480 0.000002319 0.000037298 10 1 0.000223129 0.000028644 0.000004275 11 1 0.000223009 -0.000028598 0.000004329 12 1 0.000016397 -0.000002324 0.000037289 13 1 0.000016823 0.000000810 -0.000069399 14 1 -0.000051250 0.000000474 -0.000028299 15 6 -0.000438145 0.000014184 -0.000063146 16 6 -0.000059571 0.000010442 0.000836180 17 6 -0.000059607 -0.000010925 0.000835829 18 6 -0.000437989 -0.000014302 -0.000063408 19 8 -0.001171381 0.000000066 -0.001775421 20 1 0.000006609 0.000013415 0.000062214 21 1 0.000006616 -0.000013496 0.000062179 22 8 -0.000781776 -0.000023835 -0.000524040 23 8 -0.000782770 0.000024054 -0.000524285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775421 RMS 0.000450470 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 = 0.013821509 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25821 NET REACTION COORDINATE UP TO THIS POINT = 5.41666 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.453402 0.762888 -0.527550 2 6 0 2.453374 -0.763004 -0.527519 3 6 0 1.148187 -1.289467 0.085193 4 6 0 1.003897 -0.672038 1.448415 5 6 0 1.003931 0.672040 1.448399 6 6 0 1.148244 1.289427 0.085161 7 1 0 3.316859 1.150620 0.070214 8 1 0 2.560445 -1.153613 -1.570967 9 1 0 1.137995 -2.407011 0.122515 10 1 0 0.911081 -1.315687 2.327756 11 1 0 0.911149 1.315716 2.327723 12 1 0 1.138106 2.406973 0.122454 13 1 0 3.316806 -1.150745 0.070274 14 1 0 2.560472 1.153451 -1.571015 15 6 0 -1.352945 -1.142009 -0.218441 16 6 0 -0.003305 -0.774259 -0.792398 17 6 0 -0.003278 0.774252 -0.792410 18 6 0 -1.352906 1.142056 -0.218458 19 8 0 -2.096889 0.000038 0.091909 20 1 0 0.087732 -1.187509 -1.829172 21 1 0 0.087766 1.187482 -1.829192 22 8 0 -1.894239 2.210320 0.013060 23 8 0 -1.894308 -2.210253 0.013098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525892 0.000000 3 C 2.508226 1.534957 0.000000 4 C 2.839809 2.452259 1.503467 0.000000 5 C 2.452262 2.839804 2.393041 1.344077 0.000000 6 C 1.534958 2.508229 2.578894 2.393041 1.503466 7 H 1.119471 2.182853 3.264565 3.251355 2.734605 8 H 2.184755 1.119296 2.180779 3.430951 3.856464 9 H 3.493012 2.203525 1.118214 2.187721 3.355069 10 H 3.853829 3.291917 2.255214 1.093681 2.175534 11 H 3.291921 3.853822 3.445591 2.175534 1.093681 12 H 2.203525 3.493014 3.696641 3.355069 2.187721 13 H 2.182854 1.119471 2.173103 2.734590 3.251333 14 H 1.119296 2.184755 3.271914 3.856461 3.430953 15 C 4.267605 3.837608 2.523806 2.924720 3.409397 16 C 2.910047 2.470942 1.536730 2.458891 2.850872 17 C 2.470942 2.910062 2.520911 2.850869 2.458890 18 C 3.837614 4.267615 3.501424 3.409387 2.924723 19 O 4.655193 4.655193 3.491903 3.450605 3.450614 20 H 3.330865 2.733270 2.190834 3.442041 3.878119 21 H 2.733273 3.330893 3.305244 3.878121 3.442040 22 O 4.614033 5.294773 4.637895 4.332139 3.581326 23 O 5.294756 4.614015 3.179594 3.581317 4.332146 6 7 8 9 10 6 C 0.000000 7 H 2.173104 0.000000 8 H 3.271929 2.928332 0.000000 9 H 3.696641 4.172160 2.542096 0.000000 10 H 3.445592 4.119093 4.236356 2.470944 0.000000 11 H 2.255214 3.303187 4.900770 4.332793 2.631403 12 H 1.118214 2.515574 4.191479 4.813984 4.332793 13 H 3.264556 2.301365 1.807143 2.515582 3.303172 14 H 2.180779 1.807142 2.307064 4.191464 4.900770 15 C 3.501428 5.210234 4.140541 2.814474 3.411612 16 C 2.520908 3.933541 2.706084 2.192147 3.296150 17 C 1.536730 3.450953 3.300832 3.501432 3.865143 18 C 2.523817 4.678686 4.734310 4.349336 4.201112 19 O 3.491913 5.534706 5.078074 4.032282 3.972157 20 H 3.305234 4.416082 2.486389 2.529688 4.239620 21 H 2.190834 3.746484 3.414901 4.222857 4.921780 22 O 3.179614 5.318061 5.802534 5.525049 5.065607 23 O 4.637896 6.201208 4.844643 3.040648 3.745410 11 12 13 14 15 11 H 0.000000 12 H 2.470943 0.000000 13 H 4.119065 4.172147 0.000000 14 H 4.236361 2.542101 2.928343 0.000000 15 C 4.201129 4.349347 4.678676 4.734281 0.000000 16 C 3.865148 3.501430 3.450954 3.300797 1.512017 17 C 3.296148 2.192148 3.933547 2.706072 2.413109 18 C 3.411618 2.814494 5.210232 4.140539 2.284065 19 O 3.972174 4.032303 5.534697 5.078060 1.397870 20 H 4.921781 4.222847 3.746488 3.414847 2.161498 21 H 4.239616 2.529683 4.416104 2.486380 3.177530 22 O 3.745422 3.040684 6.201212 4.844658 3.403631 23 O 5.065622 5.525058 5.318039 5.802498 1.219767 16 17 18 19 20 16 C 0.000000 17 C 1.548511 0.000000 18 C 2.413109 1.512017 0.000000 19 O 2.400965 2.400966 1.397871 0.000000 20 H 1.119805 2.220735 3.177532 3.142195 0.000000 21 H 2.220735 1.119806 2.161496 3.142192 2.374991 22 O 3.623825 2.507351 1.219767 2.220953 4.343647 23 O 2.507348 3.623825 3.403632 2.220955 2.892826 21 22 23 21 H 0.000000 22 O 2.892825 0.000000 23 O 4.343646 4.420574 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): 1.3086445 0.8940605 0.6657014 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 473.9931269510 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.159853087304 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 6 -0.000070854 0.000013014 -0.000314676 2 6 -0.000070827 -0.000012693 -0.000314941 3 6 0.000207561 0.000009897 0.000366771 4 6 0.001072505 -0.000020225 0.000407821 5 6 0.001072220 0.000020166 0.000407777 6 6 0.000207266 -0.000009905 0.000366740 7 1 0.000006904 -0.000002506 -0.000070439 8 1 -0.000050645 0.000002878 -0.000017222 9 1 0.000016932 0.000002168 0.000031749 10 1 0.000151794 0.000017808 0.000007968 11 1 0.000151738 -0.000017789 0.000007995 12 1 0.000016877 -0.000002168 0.000031747 13 1 0.000006903 0.000002529 -0.000070523 14 1 -0.000050608 -0.000002807 -0.000017207 15 6 -0.000316881 0.000012858 -0.000030728 16 6 -0.000027911 0.000005587 0.000666402 17 6 -0.000027903 -0.000005912 0.000666202 18 6 -0.000316748 -0.000012997 -0.000030888 19 8 -0.000774142 0.000000016 -0.001312407 20 1 0.000006664 0.000010143 0.000050068 21 1 0.000006672 -0.000010196 0.000050050 22 8 -0.000608411 -0.000042580 -0.000441081 23 8 -0.000609106 0.000042715 -0.000441179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312407 RMS 0.000336562 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 = 0.013320601 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 5.67538 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.452362 0.762969 -0.532272 2 6 0 2.452334 -0.763081 -0.532246 3 6 0 1.151014 -1.289543 0.090228 4 6 0 1.019116 -0.672012 1.454372 5 6 0 1.019146 0.672014 1.454355 6 6 0 1.151067 1.289504 0.090195 7 1 0 3.320145 1.150756 0.059066 8 1 0 2.551673 -1.153666 -1.576464 9 1 0 1.140886 -2.407049 0.127927 10 1 0 0.935997 -1.315576 2.334745 11 1 0 0.936056 1.315603 2.334712 12 1 0 1.140989 2.407011 0.127865 13 1 0 3.320097 -1.150879 0.059115 14 1 0 2.551706 1.153514 -1.576505 15 6 0 -1.356856 -1.142188 -0.218983 16 6 0 -0.003359 -0.774284 -0.782945 17 6 0 -0.003331 0.774272 -0.782960 18 6 0 -1.356815 1.142234 -0.219001 19 8 0 -2.105873 0.000039 0.078620 20 1 0 0.089286 -1.185728 -1.820811 21 1 0 0.089323 1.185693 -1.820834 22 8 0 -1.901030 2.210004 0.008059 23 8 0 -1.901106 -2.209936 0.008097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526050 0.000000 3 C 2.508749 1.535601 0.000000 4 C 2.839036 2.451338 1.503207 0.000000 5 C 2.451340 2.839033 2.392893 1.344026 0.000000 6 C 1.535602 2.508751 2.579046 2.392893 1.503207 7 H 1.119422 2.183006 3.265143 3.250246 2.733244 8 H 2.184877 1.119293 2.181323 3.430261 3.855854 9 H 3.493543 2.204167 1.118187 2.187381 3.354826 10 H 3.852208 3.290010 2.254943 1.093682 2.175434 11 H 3.290013 3.852203 3.445388 2.175433 1.093682 12 H 2.204167 3.493544 3.696759 3.354826 2.187381 13 H 2.183006 1.119422 2.173733 2.733234 3.250231 14 H 1.119293 2.184877 3.272379 3.855852 3.430262 15 C 4.270588 3.840806 2.531153 2.943879 3.425897 16 C 2.908015 2.468482 1.536391 2.462011 2.853560 17 C 2.468482 2.908024 2.520774 2.853557 2.462010 18 C 3.840809 4.270593 3.506903 3.425889 2.943879 19 O 4.661841 4.661841 3.502923 3.479929 3.479934 20 H 3.322933 2.724523 2.188633 3.443154 3.878473 21 H 2.724526 3.322951 3.302445 3.878474 3.443153 22 O 4.619296 5.299334 4.644195 4.350298 3.603417 23 O 5.299325 4.619286 3.188934 3.603417 4.350306 6 7 8 9 10 6 C 0.000000 7 H 2.173734 0.000000 8 H 3.272388 2.928458 0.000000 9 H 3.696759 4.172755 2.542879 0.000000 10 H 3.445388 4.116512 4.234877 2.470494 0.000000 11 H 2.254943 3.299942 4.899469 4.332435 2.631178 12 H 1.118187 2.516273 4.192038 4.814059 4.332435 13 H 3.265137 2.301635 1.807097 2.516278 3.299932 14 H 2.181323 1.807097 2.307179 4.192028 4.899469 15 C 3.506906 5.216248 4.137570 2.821158 3.436388 16 C 2.520772 3.931976 2.702183 2.192009 3.300814 17 C 1.536391 3.449093 3.297672 3.501392 3.869093 18 C 2.531159 4.685227 4.731822 4.353881 4.221307 19 O 3.502930 5.546729 5.075734 4.042023 4.009229 20 H 3.302438 4.408122 2.474688 2.528846 4.242927 21 H 2.188632 3.738109 3.405215 4.220337 4.923621 22 O 3.188944 5.327783 5.800996 5.530352 5.088408 23 O 4.644198 6.209533 4.842910 3.050726 3.776549 11 12 13 14 15 11 H 0.000000 12 H 2.470494 0.000000 13 H 4.116494 4.172746 0.000000 14 H 4.234881 2.542883 2.928464 0.000000 15 C 4.221320 4.353889 4.685221 4.731804 0.000000 16 C 3.869097 3.501391 3.449093 3.297650 1.511741 17 C 3.300813 2.192010 3.931980 2.702175 2.413072 18 C 3.436389 2.821171 5.216246 4.137569 2.284422 19 O 4.009239 4.042036 5.546723 5.075725 1.397954 20 H 4.923621 4.220330 3.738110 3.405179 2.158490 21 H 4.242923 2.528843 4.408138 2.474684 3.174333 22 O 3.776550 3.050746 6.209533 4.842920 3.403654 23 O 5.088423 5.530360 5.327772 5.800973 1.219778 16 17 18 19 20 16 C 0.000000 17 C 1.548556 0.000000 18 C 2.413072 1.511742 0.000000 19 O 2.400508 2.400508 1.397955 0.000000 20 H 1.120284 2.219755 3.174336 3.135699 0.000000 21 H 2.219755 1.120284 2.158488 3.135696 2.371421 22 O 3.623923 2.507648 1.219778 2.220560 4.340175 23 O 2.507646 3.623923 3.403655 2.220561 2.890600 21 22 23 21 H 0.000000 22 O 2.890600 0.000000 23 O 4.340172 4.419939 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): 1.3082412 0.8897795 0.6634903 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 473.7003252128 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.160025694288 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=2.57D-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 6 -0.000059049 0.000012996 -0.000219232 2 6 -0.000059047 -0.000012813 -0.000219396 3 6 0.000152512 0.000011897 0.000259303 4 6 0.000716614 -0.000017593 0.000270625 5 6 0.000716481 0.000017556 0.000270615 6 6 0.000152344 -0.000011900 0.000259306 7 1 -0.000003192 -0.000003761 -0.000054869 8 1 -0.000037651 0.000004222 -0.000003488 9 1 0.000012473 0.000002311 0.000022361 10 1 0.000100086 0.000014589 -0.000001071 11 1 0.000100059 -0.000014579 -0.000001052 12 1 0.000012441 -0.000002310 0.000022363 13 1 -0.000003208 0.000003778 -0.000054928 14 1 -0.000037627 -0.000004175 -0.000003491 15 6 -0.000221080 0.000009414 -0.000009911 16 6 -0.000024399 0.000004751 0.000464385 17 6 -0.000024384 -0.000004934 0.000464280 18 6 -0.000220981 -0.000009507 -0.000010006 19 8 -0.000447158 0.000000005 -0.000841084 20 1 0.000003610 0.000006766 0.000035180 21 1 0.000003617 -0.000006796 0.000035173 22 8 -0.000416044 -0.000041096 -0.000342520 23 8 -0.000416416 0.000041180 -0.000342545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841084 RMS 0.000225687 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 = 0.000000036 at pt 47 Maximum DWI gradient std dev = 0.018345368 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.93418 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.451172 0.763047 -0.537098 2 6 0 2.451144 -0.763155 -0.537075 3 6 0 1.153901 -1.289621 0.095393 4 6 0 1.034370 -0.671987 1.460356 5 6 0 1.034398 0.671988 1.460339 6 6 0 1.153952 1.289582 0.095360 7 1 0 3.323378 1.150902 0.047541 8 1 0 2.542483 -1.153703 -1.582035 9 1 0 1.143881 -2.407087 0.133491 10 1 0 0.960798 -1.315466 2.341651 11 1 0 0.960853 1.315492 2.341617 12 1 0 1.143978 2.407049 0.133429 13 1 0 3.323333 -1.151024 0.047581 14 1 0 2.542520 1.153560 -1.582071 15 6 0 -1.360701 -1.142367 -0.219351 16 6 0 -0.003416 -0.774310 -0.773292 17 6 0 -0.003388 0.774295 -0.773309 18 6 0 -1.360659 1.142412 -0.219372 19 8 0 -2.114161 0.000039 0.066484 20 1 0 0.090792 -1.183936 -1.812259 21 1 0 0.090830 1.183895 -1.812285 22 8 0 -1.908143 2.209684 0.002174 23 8 0 -1.908224 -2.209616 0.002212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526202 0.000000 3 C 2.509264 1.536237 0.000000 4 C 2.838393 2.450569 1.502958 0.000000 5 C 2.450570 2.838391 2.392753 1.343975 0.000000 6 C 1.536237 2.509265 2.579203 2.392753 1.502958 7 H 1.119365 2.183158 3.265743 3.249389 2.732176 8 H 2.184986 1.119291 2.181834 3.429664 3.855322 9 H 3.494059 2.204792 1.118160 2.187038 3.354581 10 H 3.850795 3.288349 2.254690 1.093690 2.175339 11 H 3.288350 3.850793 3.445200 2.175339 1.093690 12 H 2.204792 3.494060 3.696879 3.354581 2.187038 13 H 2.183159 1.119365 2.174381 2.732171 3.249382 14 H 1.119291 2.184986 3.272810 3.855321 3.429665 15 C 4.273400 3.843816 2.538498 2.962945 3.442345 16 C 2.905901 2.465925 1.536080 2.465087 2.856211 17 C 2.465926 2.905906 2.520657 2.856209 2.465086 18 C 3.843817 4.273402 3.512389 3.442339 2.962942 19 O 4.667843 4.667843 3.513444 3.508240 3.508243 20 H 3.314842 2.715587 2.186437 3.444189 3.878755 21 H 2.715590 3.314853 3.299642 3.878756 3.444189 22 O 4.624630 5.303956 4.650800 4.369063 3.626197 23 O 5.303953 4.624627 3.198700 3.626202 4.369073 6 7 8 9 10 6 C 0.000000 7 H 2.174381 0.000000 8 H 3.272815 2.928570 0.000000 9 H 3.696879 4.173353 2.543636 0.000000 10 H 3.445200 4.114327 4.233580 2.470046 0.000000 11 H 2.254690 3.297181 4.898319 4.332079 2.630957 12 H 1.118160 2.516957 4.192564 4.814136 4.332079 13 H 3.265739 2.301926 1.807037 2.516959 3.297176 14 H 2.181834 1.807037 2.307264 4.192559 4.898318 15 C 3.512392 5.222156 4.134233 2.827888 3.460933 16 C 2.520656 3.930365 2.698074 2.191918 3.305363 17 C 1.536080 3.447173 3.294340 3.501386 3.872948 18 C 2.538500 4.691644 4.729008 4.358460 4.241363 19 O 3.513448 5.558028 5.072777 4.051368 4.045035 20 H 3.299638 4.399993 2.462663 2.528050 4.246078 21 H 2.186437 3.729532 3.395289 4.217833 4.925325 22 O 3.198702 5.337780 5.799152 5.535944 5.111815 23 O 4.650804 6.218102 4.840825 3.061303 3.808381 11 12 13 14 15 11 H 0.000000 12 H 2.470046 0.000000 13 H 4.114318 4.173349 0.000000 14 H 4.233582 2.543638 2.928573 0.000000 15 C 4.241372 4.358466 4.691642 4.728999 0.000000 16 C 3.872950 3.501386 3.447173 3.294328 1.511470 17 C 3.305362 2.191918 3.930367 2.698071 2.413040 18 C 3.460930 2.827894 5.222154 4.134233 2.284778 19 O 4.045041 4.051376 5.558025 5.072773 1.398032 20 H 4.925325 4.217829 3.729532 3.395269 2.155439 21 H 4.246076 2.528048 4.400003 2.462662 3.171100 22 O 3.808374 3.061310 6.218099 4.840830 3.403676 23 O 5.111829 5.535950 5.337777 5.799140 1.219791 16 17 18 19 20 16 C 0.000000 17 C 1.548605 0.000000 18 C 2.413040 1.511470 0.000000 19 O 2.400018 2.400018 1.398032 0.000000 20 H 1.120768 2.218774 3.171103 3.129423 0.000000 21 H 2.218774 1.120768 2.155438 3.129421 2.367832 22 O 3.624025 2.507949 1.219791 2.220160 4.336423 23 O 2.507948 3.624025 3.403677 2.220161 2.887973 21 22 23 21 H 0.000000 22 O 2.887974 0.000000 23 O 4.336419 4.419300 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): 1.3078305 0.8855328 0.6612927 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 473.4118302431 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.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) = -0.160130898807 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.01D-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 6 -0.000037226 0.000011786 -0.000109981 2 6 -0.000037226 -0.000011721 -0.000110053 3 6 0.000089746 0.000014326 0.000145239 4 6 0.000376409 -0.000017695 0.000132541 5 6 0.000376371 0.000017661 0.000132548 6 6 0.000089672 -0.000014334 0.000145262 7 1 -0.000011022 -0.000004370 -0.000034069 8 1 -0.000020960 0.000004601 0.000008619 9 1 0.000006996 0.000002475 0.000012032 10 1 0.000053023 0.000013844 -0.000014062 11 1 0.000053015 -0.000013839 -0.000014048 12 1 0.000006984 -0.000002475 0.000012035 13 1 -0.000011044 0.000004382 -0.000034101 14 1 -0.000020950 -0.000004578 0.000008604 15 6 -0.000132678 0.000000418 0.000005567 16 6 -0.000024595 0.000003983 0.000253542 17 6 -0.000024587 -0.000004049 0.000253508 18 6 -0.000132610 -0.000000455 0.000005531 19 8 -0.000167367 0.000000002 -0.000397925 20 1 0.000000257 0.000003400 0.000019500 21 1 0.000000259 -0.000003410 0.000019500 22 8 -0.000216179 -0.000039640 -0.000219907 23 8 -0.000216285 0.000039687 -0.000219881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397925 RMS 0.000118020 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 = 0.032095077 at pt 195 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 6.19293 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449919 0.763122 -0.541877 2 6 0 2.449891 -0.763227 -0.541857 3 6 0 1.156822 -1.289698 0.100595 4 6 0 1.049689 -0.671965 1.466284 5 6 0 1.049715 0.671963 1.466267 6 6 0 1.156871 1.289659 0.100564 7 1 0 3.326500 1.151043 0.036028 8 1 0 2.533229 -1.153743 -1.587494 9 1 0 1.146933 -2.407124 0.139075 10 1 0 0.985647 -1.315360 2.348394 11 1 0 0.985699 1.315381 2.348362 12 1 0 1.147025 2.407086 0.139017 13 1 0 3.326456 -1.151165 0.036060 14 1 0 2.533270 1.153608 -1.587524 15 6 0 -1.364446 -1.142544 -0.219339 16 6 0 -0.003530 -0.774331 -0.763500 17 6 0 -0.003502 0.774314 -0.763517 18 6 0 -1.364404 1.142588 -0.219361 19 8 0 -2.121139 0.000039 0.057396 20 1 0 0.092089 -1.182159 -1.803565 21 1 0 0.092130 1.182116 -1.803591 22 8 0 -1.915954 2.209396 -0.005659 23 8 0 -1.916037 -2.209327 -0.005617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526349 0.000000 3 C 2.509770 1.536862 0.000000 4 C 2.837751 2.449801 1.502723 0.000000 5 C 2.449801 2.837750 2.392624 1.343928 0.000000 6 C 1.536862 2.509770 2.579357 2.392624 1.502723 7 H 1.119307 2.183305 3.266326 3.248516 2.731090 8 H 2.185093 1.119288 2.182344 3.429076 3.854799 9 H 3.494557 2.205395 1.118132 2.186713 3.354350 10 H 3.849395 3.286702 2.254453 1.093699 2.175248 11 H 3.286702 3.849394 3.445023 2.175248 1.093699 12 H 2.205395 3.494557 3.696997 3.354350 2.186713 13 H 2.183305 1.119307 2.175010 2.731088 3.248513 14 H 1.119288 2.185093 3.273241 3.854799 3.429076 15 C 4.276094 3.846696 2.545743 2.981747 3.458595 16 C 2.903841 2.463438 1.535800 2.468133 2.858837 17 C 2.463438 2.903843 2.520553 2.858836 2.468133 18 C 3.846696 4.276094 3.517808 3.458590 2.981745 19 O 4.672901 4.672900 3.522828 3.534219 3.534221 20 H 3.306863 2.706777 2.184273 3.445171 3.878997 21 H 2.706779 3.306868 3.296872 3.878998 3.445171 22 O 4.630344 5.308917 4.657994 4.389066 3.650406 23 O 5.308917 4.630344 3.209277 3.650412 4.389073 6 7 8 9 10 6 C 0.000000 7 H 2.175010 0.000000 8 H 3.273242 2.928676 0.000000 9 H 3.696997 4.173929 2.544371 0.000000 10 H 3.445023 4.112149 4.232298 2.469626 0.000000 11 H 2.254453 3.294427 4.897182 4.331742 2.630741 12 H 1.118132 2.517610 4.193078 4.814210 4.331742 13 H 3.266325 2.302208 1.806970 2.517611 3.294425 14 H 2.182344 1.806970 2.307352 4.193076 4.897182 15 C 3.517810 5.227880 4.130841 2.834546 3.485120 16 C 2.520553 3.928792 2.694080 2.191854 3.309844 17 C 1.535800 3.445302 3.291101 3.501389 3.876744 18 C 2.545743 4.697858 4.726147 4.362998 4.261176 19 O 3.522830 5.567947 5.069519 4.059730 4.078121 20 H 3.296870 4.391964 2.450849 2.527269 4.249112 21 H 2.184273 3.721064 3.385544 4.215354 4.926941 22 O 3.209276 5.348380 5.797253 5.542065 5.136610 23 O 4.657997 6.227199 4.838653 3.072759 3.841916 11 12 13 14 15 11 H 0.000000 12 H 2.469626 0.000000 13 H 4.112145 4.173927 0.000000 14 H 4.232298 2.544371 2.928677 0.000000 15 C 4.261181 4.363001 4.697858 4.726144 0.000000 16 C 3.876745 3.501389 3.445302 3.291097 1.511220 17 C 3.309843 2.191854 3.928793 2.694079 2.413015 18 C 3.485117 2.834548 5.227878 4.130841 2.285132 19 O 4.078123 4.059733 5.567946 5.069518 1.398092 20 H 4.926941 4.215352 3.721063 3.385535 2.152403 21 H 4.249111 2.527268 4.391968 2.450850 3.167888 22 O 3.841909 3.072760 6.227196 4.838655 3.403722 23 O 5.136619 5.542069 5.348381 5.797249 1.219818 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413015 1.511220 0.000000 19 O 2.399539 2.399539 1.398092 0.000000 20 H 1.121251 2.217798 3.167890 3.123964 0.000000 21 H 2.217798 1.121251 2.152403 3.123962 2.364276 22 O 3.624129 2.508243 1.219818 2.219760 4.332130 23 O 2.508243 3.624129 3.403722 2.219760 2.884486 21 22 23 21 H 0.000000 22 O 2.884487 0.000000 23 O 4.332128 4.418723 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): 1.3074252 0.8813078 0.6590907 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 473.1273639788 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000465 0.000000 0.000135 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) = -0.160170353463 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=4.11D-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 6 -0.000011862 0.000010066 -0.000003348 2 6 -0.000011861 -0.000010068 -0.000003361 3 6 0.000026584 0.000016585 0.000031945 4 6 0.000042554 -0.000018075 -0.000000252 5 6 0.000042543 0.000018050 -0.000000246 6 6 0.000026568 -0.000016591 0.000031967 7 1 -0.000017202 -0.000004646 -0.000012664 8 1 -0.000003919 0.000004652 0.000019013 9 1 0.000001398 0.000002586 0.000001780 10 1 0.000007231 0.000013506 -0.000026884 11 1 0.000007229 -0.000013503 -0.000026873 12 1 0.000001397 -0.000002587 0.000001786 13 1 -0.000017221 0.000004654 -0.000012679 14 1 -0.000003915 -0.000004643 0.000018999 15 6 -0.000051429 -0.000030848 0.000013857 16 6 -0.000020663 0.000000733 0.000041510 17 6 -0.000020666 -0.000000729 0.000041507 18 6 -0.000051426 0.000030856 0.000013834 19 8 0.000043958 -0.000000003 -0.000039300 20 1 -0.000002308 0.000000162 0.000003592 21 1 -0.000002307 -0.000000163 0.000003594 22 8 0.000007658 -0.000056318 -0.000048902 23 8 0.000007658 0.000056324 -0.000048876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056324 RMS 0.000023807 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 = 0.000000018 at pt 226 Maximum DWI gradient std dev = 0.124451795 at pt 410 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449883 0.763122 -0.541844 2 6 0 2.449854 -0.763226 -0.541824 3 6 0 1.156810 -1.289695 0.100589 4 6 0 1.049668 -0.671966 1.466231 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156859 1.289656 0.100558 7 1 0 3.326423 1.151042 0.036068 8 1 0 2.533220 -1.153745 -1.587427 9 1 0 1.146920 -2.407121 0.139067 10 1 0 0.985619 -1.315364 2.348287 11 1 0 0.985670 1.315385 2.348255 12 1 0 1.147012 2.407082 0.139009 13 1 0 3.326379 -1.151164 0.036099 14 1 0 2.533261 1.153610 -1.587457 15 6 0 -1.364448 -1.142544 -0.219335 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121098 0.000039 0.057352 20 1 0 0.092044 -1.182159 -1.803558 21 1 0 0.092085 1.182116 -1.803585 22 8 0 -1.915891 2.209389 -0.005626 23 8 0 -1.915974 -2.209320 -0.005585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449722 2.837682 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266280 3.248436 2.730994 8 H 2.185078 1.119259 2.182290 3.428975 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849289 3.286576 2.254354 1.093657 2.175230 11 H 3.286576 3.849288 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174944 2.730993 3.248433 14 H 1.119259 2.185078 3.273203 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458554 16 C 2.903833 2.463429 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846659 4.276060 3.517797 3.458550 2.981697 19 O 4.672814 4.672814 3.522778 3.534160 3.534162 20 H 3.306878 2.706796 2.184278 3.445122 3.878954 21 H 2.706798 3.306883 3.296873 3.878954 3.445122 22 O 4.630248 5.308831 4.657936 4.388976 3.650300 23 O 5.308831 4.630248 3.209203 3.650306 4.388984 6 7 8 9 10 6 C 0.000000 7 H 2.174944 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112040 4.232143 2.469535 0.000000 11 H 2.254354 3.294289 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294288 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517800 5.227813 4.130813 2.834533 3.485020 16 C 2.520552 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726124 4.362988 4.261097 19 O 3.522780 5.567831 5.069437 4.059685 4.078033 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385574 4.215352 4.926850 22 O 3.209202 5.348242 5.797185 5.542014 5.136492 23 O 4.657939 6.227077 4.838574 3.072681 3.841759 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112037 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261102 4.362991 4.697784 4.726121 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928755 2.694077 2.413000 18 C 3.485018 2.834534 5.227812 4.130813 2.285133 19 O 4.078036 4.059688 5.567829 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385566 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841752 3.072682 6.227074 4.838576 3.403707 23 O 5.136501 5.542018 5.348242 5.797182 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123873 0.000000 21 H 2.217795 1.121250 2.152371 3.123871 2.364274 22 O 3.624081 2.508180 1.219788 2.219753 4.332086 23 O 2.508180 3.624081 3.403707 2.219753 2.884425 21 22 23 21 H 0.000000 22 O 2.884427 0.000000 23 O 4.332083 4.418709 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): 1.3074512 0.8813451 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 473.1322544774 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= -0.000003 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170354106 A.U. after 7 cycles NFock= 6 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003222 0.000000185 -0.000012132 2 6 -0.000003221 -0.000000177 -0.000012146 3 6 0.000007613 -0.000000204 0.000013396 4 6 0.000039450 0.000000047 0.000015139 5 6 0.000039440 -0.000000072 0.000015146 6 6 0.000007606 0.000000201 0.000013413 7 1 0.000000663 0.000000030 -0.000002466 8 1 -0.000001986 -0.000000009 -0.000001158 9 1 0.000000674 -0.000000008 0.000001203 10 1 0.000005359 0.000000021 0.000001436 11 1 0.000005357 -0.000000023 0.000001438 12 1 0.000000673 0.000000008 0.000001206 13 1 0.000000664 -0.000000029 -0.000002468 14 1 -0.000001986 0.000000011 -0.000001157 15 6 -0.000009242 -0.000000462 0.000001368 16 6 -0.000000404 -0.000000033 0.000025437 17 6 -0.000000405 0.000000037 0.000025436 18 6 -0.000009249 0.000000462 0.000001366 19 8 -0.000018407 0.000000001 -0.000016133 20 1 0.000000233 0.000000378 0.000001901 21 1 0.000000235 -0.000000377 0.000001901 22 8 -0.000029922 -0.000000837 -0.000036083 23 8 -0.000029923 0.000000850 -0.000036041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039450 RMS 0.000012580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045119 Magnitude of analytic gradient = 0.0001044960 Magnitude of difference = 0.0000000273 Angle between gradients (degrees)= 0.0121 Pt 25 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174966928 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156809 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100558 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036101 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057350 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915973 -2.209320 -0.005584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849287 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248432 14 H 1.119259 2.185078 3.273203 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672814 4.672814 3.522779 3.534162 3.534164 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650299 23 O 5.308830 4.630246 3.209201 3.650305 4.388983 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112040 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294286 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517800 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362987 4.261097 19 O 3.522780 5.567831 5.069437 4.059685 4.078036 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136492 23 O 4.657939 6.227076 4.838572 3.072679 3.841758 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078039 4.059688 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385565 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841751 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348240 5.797180 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322726129 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353943 A.U. after 4 cycles NFock= 3 Conv=0.85D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003106 0.000000189 -0.000012187 2 6 -0.000003109 -0.000000178 -0.000012205 3 6 0.000007636 -0.000000207 0.000013383 4 6 0.000039391 0.000000046 0.000015237 5 6 0.000039382 -0.000000066 0.000015243 6 6 0.000007628 0.000000203 0.000013393 7 1 0.000000682 0.000000029 -0.000002470 8 1 -0.000001985 -0.000000008 -0.000001173 9 1 0.000000675 -0.000000009 0.000001201 10 1 0.000005352 0.000000025 0.000001453 11 1 0.000005350 -0.000000027 0.000001454 12 1 0.000000673 0.000000009 0.000001202 13 1 0.000000684 -0.000000031 -0.000002476 14 1 -0.000001980 0.000000012 -0.000001170 15 6 -0.000009188 -0.000000425 0.000001360 16 6 -0.000000335 -0.000000031 0.000025355 17 6 -0.000000331 0.000000028 0.000025353 18 6 -0.000009193 0.000000433 0.000001337 19 8 -0.000018361 0.000000004 -0.000016066 20 1 0.000000240 0.000000373 0.000001896 21 1 0.000000241 -0.000000375 0.000001896 22 8 -0.000030172 -0.000000777 -0.000036022 23 8 -0.000030173 0.000000783 -0.000035995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039391 RMS 0.000012583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045189 Magnitude of analytic gradient = 0.0001045226 Magnitude of difference = 0.0000000595 Angle between gradients (degrees)= 0.0326 Pt 25 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174951678 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156809 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100558 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315363 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036100 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057350 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915973 -2.209320 -0.005584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849288 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672814 4.672814 3.522779 3.534162 3.534163 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650299 23 O 5.308830 4.630246 3.209201 3.650305 4.388983 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517800 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362987 4.261097 19 O 3.522780 5.567831 5.069437 4.059685 4.078036 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136491 23 O 4.657939 6.227076 4.838572 3.072679 3.841758 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078038 4.059688 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385566 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348241 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322730483 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353944 A.U. after 2 cycles NFock= 1 Conv=0.47D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003112 0.000000188 -0.000012198 2 6 -0.000003102 -0.000000178 -0.000012194 3 6 0.000007624 -0.000000207 0.000013363 4 6 0.000039375 0.000000044 0.000015233 5 6 0.000039396 -0.000000072 0.000015246 6 6 0.000007624 0.000000202 0.000013400 7 1 0.000000684 0.000000034 -0.000002480 8 1 -0.000001972 -0.000000012 -0.000001166 9 1 0.000000675 -0.000000009 0.000001198 10 1 0.000005358 0.000000021 0.000001455 11 1 0.000005360 -0.000000027 0.000001459 12 1 0.000000676 0.000000008 0.000001206 13 1 0.000000676 -0.000000025 -0.000002465 14 1 -0.000001990 0.000000007 -0.000001172 15 6 -0.000009250 -0.000000444 0.000001311 16 6 -0.000000325 -0.000000036 0.000025349 17 6 -0.000000325 0.000000044 0.000025364 18 6 -0.000009216 0.000000443 0.000001386 19 8 -0.000018400 0.000000002 -0.000016117 20 1 0.000000239 0.000000377 0.000001894 21 1 0.000000242 -0.000000373 0.000001896 22 8 -0.000030140 -0.000000781 -0.000036047 23 8 -0.000030097 0.000000791 -0.000035922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039396 RMS 0.000012580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045187 Magnitude of analytic gradient = 0.0001044952 Magnitude of difference = 0.0000001422 Angle between gradients (degrees)= 0.0769 Pt 25 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174956960 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156809 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100559 7 1 0 3.326422 1.151043 0.036068 8 1 0 2.533221 -1.153745 -1.587426 9 1 0 1.146919 -2.407121 0.139067 10 1 0 0.985619 -1.315364 2.348287 11 1 0 0.985671 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139010 13 1 0 3.326378 -1.151164 0.036102 14 1 0 2.533260 1.153609 -1.587457 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763509 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057349 20 1 0 0.092045 -1.182158 -1.803558 21 1 0 0.092085 1.182116 -1.803585 22 8 0 -1.915890 2.209390 -0.005625 23 8 0 -1.915972 -2.209320 -0.005582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266280 3.248436 2.730994 8 H 2.185079 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849289 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849287 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730991 3.248431 14 H 1.119259 2.185078 3.273203 3.854710 3.428975 15 C 4.276059 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463429 1.535802 2.468082 2.858793 17 C 2.463428 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458551 2.981698 19 O 4.672815 4.672815 3.522779 3.534163 3.534165 20 H 3.306877 2.706796 2.184277 3.445122 3.878954 21 H 2.706797 3.306883 3.296873 3.878954 3.445122 22 O 4.630246 5.308830 4.657935 4.388976 3.650299 23 O 5.308829 4.630246 3.209200 3.650303 4.388982 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273206 2.928642 0.000000 9 H 3.696991 4.173891 2.544319 0.000000 10 H 3.444958 4.112041 4.232143 2.469535 0.000000 11 H 2.254354 3.294289 4.897051 4.331693 2.630749 12 H 1.118131 2.517551 4.193048 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517553 3.294285 14 H 2.182289 1.806916 2.307355 4.193045 4.897051 15 C 3.517799 5.227813 4.130813 2.834532 3.485021 16 C 2.520551 3.928754 2.694079 2.191852 3.309737 17 C 1.535802 3.445260 3.291100 3.501385 3.876653 18 C 2.545731 4.697784 4.726124 4.362988 4.261097 19 O 3.522781 5.567832 5.069438 4.059685 4.078037 20 H 3.296871 4.391953 2.450890 2.527269 4.249005 21 H 2.184277 3.721051 3.385575 4.215352 4.926850 22 O 3.209200 5.348240 5.797185 5.542013 5.136492 23 O 4.657938 6.227075 4.838573 3.072678 3.841756 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112035 4.173888 0.000000 14 H 4.232144 2.544321 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726119 0.000000 16 C 3.876655 3.501385 3.445260 3.291094 1.511197 17 C 3.309736 2.191852 3.928754 2.694076 2.413000 18 C 3.485019 2.834535 5.227811 4.130812 2.285132 19 O 4.078040 4.059689 5.567830 5.069435 1.398060 20 H 4.926850 4.215350 3.721051 3.385564 2.152371 21 H 4.249004 2.527268 4.391957 2.450889 3.167866 22 O 3.841752 3.072680 6.227072 4.838574 3.403707 23 O 5.136500 5.542017 5.348239 5.797179 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332085 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322710386 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353902 A.U. after 4 cycles NFock= 3 Conv=0.52D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003104 0.000000193 -0.000012180 2 6 -0.000003111 -0.000000174 -0.000012209 3 6 0.000007640 -0.000000206 0.000013388 4 6 0.000039404 0.000000047 0.000015238 5 6 0.000039362 -0.000000065 0.000015239 6 6 0.000007631 0.000000203 0.000013384 7 1 0.000000673 0.000000024 -0.000002468 8 1 -0.000001992 -0.000000006 -0.000001179 9 1 0.000000676 -0.000000009 0.000001203 10 1 0.000005352 0.000000024 0.000001456 11 1 0.000005346 -0.000000026 0.000001452 12 1 0.000000673 0.000000008 0.000001201 13 1 0.000000689 -0.000000035 -0.000002481 14 1 -0.000001975 0.000000012 -0.000001161 15 6 -0.000009160 -0.000000427 0.000001417 16 6 -0.000000331 -0.000000039 0.000025355 17 6 -0.000000331 0.000000035 0.000025344 18 6 -0.000009215 0.000000449 0.000001316 19 8 -0.000018346 0.000000005 -0.000016042 20 1 0.000000240 0.000000373 0.000001896 21 1 0.000000241 -0.000000376 0.000001894 22 8 -0.000030163 -0.000000790 -0.000036023 23 8 -0.000030202 0.000000780 -0.000036039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039404 RMS 0.000012584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045052 Magnitude of analytic gradient = 0.0001045318 Magnitude of difference = 0.0000001445 Angle between gradients (degrees)= 0.0779 Pt 25 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174951574 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156810 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100558 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036100 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057350 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915973 -2.209320 -0.005584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849288 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672814 4.672814 3.522779 3.534162 3.534163 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650299 23 O 5.308830 4.630246 3.209201 3.650305 4.388983 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517799 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362988 4.261097 19 O 3.522780 5.567831 5.069437 4.059685 4.078036 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136492 23 O 4.657939 6.227076 4.838572 3.072679 3.841758 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261102 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078038 4.059688 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385566 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348241 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322730526 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353942 A.U. after 4 cycles NFock= 3 Conv=0.48D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003106 0.000000186 -0.000012186 2 6 -0.000003107 -0.000000180 -0.000012206 3 6 0.000007637 -0.000000207 0.000013376 4 6 0.000039383 0.000000047 0.000015236 5 6 0.000039390 -0.000000069 0.000015243 6 6 0.000007624 0.000000202 0.000013391 7 1 0.000000686 0.000000031 -0.000002470 8 1 -0.000001982 -0.000000006 -0.000001166 9 1 0.000000676 -0.000000009 0.000001201 10 1 0.000005355 0.000000024 0.000001455 11 1 0.000005356 -0.000000024 0.000001459 12 1 0.000000674 0.000000009 0.000001203 13 1 0.000000676 -0.000000028 -0.000002477 14 1 -0.000001982 0.000000013 -0.000001173 15 6 -0.000009217 -0.000000473 0.000001368 16 6 -0.000000327 -0.000000042 0.000025361 17 6 -0.000000322 0.000000038 0.000025360 18 6 -0.000009199 0.000000457 0.000001365 19 8 -0.000018399 0.000000005 -0.000016094 20 1 0.000000239 0.000000374 0.000001895 21 1 0.000000240 -0.000000375 0.000001896 22 8 -0.000030157 -0.000000792 -0.000036039 23 8 -0.000030137 0.000000821 -0.000036001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039390 RMS 0.000012584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045233 Magnitude of analytic gradient = 0.0001045329 Magnitude of difference = 0.0000000595 Angle between gradients (degrees)= 0.0322 Pt 25 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174954382 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156809 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100559 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036101 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057349 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915973 -2.209320 -0.005584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849287 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672814 4.672814 3.522779 3.534162 3.534164 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650298 23 O 5.308830 4.630246 3.209201 3.650305 4.388982 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517800 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362987 4.261097 19 O 3.522781 5.567831 5.069437 4.059685 4.078036 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136491 23 O 4.657939 6.227076 4.838572 3.072679 3.841758 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078039 4.059688 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385565 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348240 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322727025 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353927 A.U. after 2 cycles NFock= 1 Conv=0.69D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003107 0.000000190 -0.000012184 2 6 -0.000003106 -0.000000178 -0.000012206 3 6 0.000007638 -0.000000206 0.000013382 4 6 0.000039418 0.000000045 0.000015241 5 6 0.000039363 -0.000000069 0.000015246 6 6 0.000007627 0.000000202 0.000013397 7 1 0.000000679 0.000000029 -0.000002469 8 1 -0.000001985 -0.000000006 -0.000001172 9 1 0.000000676 -0.000000009 0.000001200 10 1 0.000005356 0.000000022 0.000001455 11 1 0.000005348 -0.000000026 0.000001456 12 1 0.000000674 0.000000008 0.000001204 13 1 0.000000683 -0.000000030 -0.000002477 14 1 -0.000001980 0.000000013 -0.000001167 15 6 -0.000009185 -0.000000449 0.000001383 16 6 -0.000000332 -0.000000037 0.000025351 17 6 -0.000000330 0.000000037 0.000025347 18 6 -0.000009213 0.000000448 0.000001337 19 8 -0.000018318 0.000000005 -0.000015926 20 1 0.000000240 0.000000374 0.000001896 21 1 0.000000244 -0.000000375 0.000001896 22 8 -0.000030185 -0.000000787 -0.000036106 23 8 -0.000030206 0.000000801 -0.000036085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039418 RMS 0.000012589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045338 Magnitude of analytic gradient = 0.0001045707 Magnitude of difference = 0.0000002123 Angle between gradients (degrees)= 0.1146 Pt 25 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174949749 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541842 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156810 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049693 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100558 7 1 0 3.326422 1.151042 0.036070 8 1 0 2.533220 -1.153744 -1.587427 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348287 11 1 0 0.985669 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036100 14 1 0 2.533262 1.153611 -1.587456 15 6 0 -1.364448 -1.142544 -0.219335 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121098 0.000039 0.057353 20 1 0 0.092044 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915890 2.209390 -0.005627 23 8 0 -1.915973 -2.209320 -0.005586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849288 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458554 16 C 2.903833 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276059 3.517797 3.458550 2.981697 19 O 4.672814 4.672813 3.522778 3.534160 3.534161 20 H 3.306878 2.706796 2.184278 3.445122 3.878953 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630247 5.308830 4.657936 4.388976 3.650299 23 O 5.308830 4.630247 3.209202 3.650306 4.388983 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173890 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517799 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545730 4.697784 4.726123 4.362988 4.261097 19 O 3.522779 5.567830 5.069437 4.059684 4.078033 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542014 5.136493 23 O 4.657939 6.227076 4.838573 3.072681 3.841760 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112037 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261102 4.362990 4.697784 4.726121 0.000000 16 C 3.876654 3.501385 3.445260 3.291096 1.511197 17 C 3.309736 2.191852 3.928754 2.694078 2.413000 18 C 3.485017 2.834534 5.227811 4.130813 2.285132 19 O 4.078035 4.059687 5.567829 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385567 2.152371 21 H 4.249004 2.527268 4.391957 2.450891 3.167866 22 O 3.841751 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348241 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123873 0.000000 21 H 2.217795 1.121250 2.152371 3.123871 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332085 23 O 2.508179 3.624081 3.403707 2.219754 2.884424 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332082 4.418710 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): 1.3074510 0.8813455 0.6591072 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 473.1322775486 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170354041 A.U. after 5 cycles NFock= 4 Conv=0.33D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003107 0.000000189 -0.000012192 2 6 -0.000003108 -0.000000177 -0.000012205 3 6 0.000007637 -0.000000208 0.000013378 4 6 0.000039380 0.000000046 0.000015239 5 6 0.000039412 -0.000000070 0.000015250 6 6 0.000007629 0.000000203 0.000013395 7 1 0.000000684 0.000000031 -0.000002473 8 1 -0.000001982 -0.000000009 -0.000001169 9 1 0.000000676 -0.000000009 0.000001202 10 1 0.000005355 0.000000024 0.000001455 11 1 0.000005358 -0.000000024 0.000001459 12 1 0.000000675 0.000000009 0.000001203 13 1 0.000000679 -0.000000028 -0.000002475 14 1 -0.000001984 0.000000010 -0.000001172 15 6 -0.000009235 -0.000000488 0.000001346 16 6 -0.000000321 -0.000000043 0.000025365 17 6 -0.000000319 0.000000042 0.000025372 18 6 -0.000009207 0.000000492 0.000001361 19 8 -0.000018461 0.000000001 -0.000016170 20 1 0.000000240 0.000000376 0.000001895 21 1 0.000000239 -0.000000374 0.000001896 22 8 -0.000030133 -0.000000821 -0.000036006 23 8 -0.000030107 0.000000828 -0.000035953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039412 RMS 0.000012584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045633 Magnitude of analytic gradient = 0.0001045290 Magnitude of difference = 0.0000002223 Angle between gradients (degrees)= 0.1204 Pt 25 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174962841 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156809 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100559 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036101 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057349 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915973 -2.209320 -0.005584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849287 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672814 4.672814 3.522779 3.534162 3.534164 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650299 23 O 5.308830 4.630246 3.209201 3.650305 4.388982 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517800 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362988 4.261097 19 O 3.522781 5.567831 5.069437 4.059685 4.078036 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136491 23 O 4.657939 6.227076 4.838572 3.072679 3.841758 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078039 4.059688 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385565 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348240 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219787 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322728382 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353937 A.U. after 5 cycles NFock= 4 Conv=0.33D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003107 0.000000191 -0.000012187 2 6 -0.000003107 -0.000000177 -0.000012204 3 6 0.000007633 -0.000000206 0.000013381 4 6 0.000039396 0.000000046 0.000015240 5 6 0.000039386 -0.000000067 0.000015247 6 6 0.000007628 0.000000204 0.000013397 7 1 0.000000678 0.000000029 -0.000002473 8 1 -0.000001983 -0.000000008 -0.000001172 9 1 0.000000676 -0.000000009 0.000001201 10 1 0.000005354 0.000000022 0.000001456 11 1 0.000005354 -0.000000027 0.000001455 12 1 0.000000675 0.000000008 0.000001203 13 1 0.000000683 -0.000000030 -0.000002474 14 1 -0.000001982 0.000000010 -0.000001166 15 6 -0.000009203 -0.000000408 0.000001345 16 6 -0.000000334 -0.000000033 0.000025353 17 6 -0.000000333 0.000000033 0.000025352 18 6 -0.000009212 0.000000415 0.000001331 19 8 -0.000018344 0.000000005 -0.000016066 20 1 0.000000241 0.000000375 0.000001896 21 1 0.000000243 -0.000000376 0.000001895 22 8 -0.000030169 -0.000000761 -0.000036023 23 8 -0.000030172 0.000000766 -0.000035987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039396 RMS 0.000012583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045355 Magnitude of analytic gradient = 0.0001045219 Magnitude of difference = 0.0000000898 Angle between gradients (degrees)= 0.0487 Pt 25 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174953801 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156810 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100558 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036100 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057350 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915973 -2.209320 -0.005584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849287 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672814 4.672814 3.522779 3.534162 3.534164 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650299 23 O 5.308830 4.630246 3.209201 3.650305 4.388983 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517799 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362988 4.261097 19 O 3.522780 5.567831 5.069437 4.059685 4.078036 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136492 23 O 4.657939 6.227076 4.838572 3.072679 3.841758 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078038 4.059688 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385566 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348240 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322729155 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353940 A.U. after 2 cycles NFock= 1 Conv=0.32D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003108 0.000000188 -0.000012190 2 6 -0.000003107 -0.000000178 -0.000012202 3 6 0.000007637 -0.000000207 0.000013376 4 6 0.000039383 0.000000047 0.000015236 5 6 0.000039389 -0.000000068 0.000015245 6 6 0.000007632 0.000000203 0.000013391 7 1 0.000000681 0.000000030 -0.000002474 8 1 -0.000001982 -0.000000009 -0.000001170 9 1 0.000000675 -0.000000009 0.000001201 10 1 0.000005352 0.000000023 0.000001455 11 1 0.000005353 -0.000000026 0.000001456 12 1 0.000000675 0.000000008 0.000001203 13 1 0.000000680 -0.000000029 -0.000002474 14 1 -0.000001983 0.000000010 -0.000001169 15 6 -0.000009209 -0.000000449 0.000001371 16 6 -0.000000326 -0.000000038 0.000025356 17 6 -0.000000323 0.000000038 0.000025362 18 6 -0.000009193 0.000000457 0.000001380 19 8 -0.000018421 0.000000002 -0.000016148 20 1 0.000000239 0.000000376 0.000001895 21 1 0.000000239 -0.000000374 0.000001896 22 8 -0.000030152 -0.000000792 -0.000036024 23 8 -0.000030133 0.000000797 -0.000035971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039389 RMS 0.000012583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045231 Magnitude of analytic gradient = 0.0001045254 Magnitude of difference = 0.0000001035 Angle between gradients (degrees)= 0.0567 Pt 25 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174955268 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156809 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100559 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036101 14 1 0 2.533261 1.153610 -1.587457 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763509 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121100 0.000039 0.057348 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915972 -2.209320 -0.005583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266280 3.248435 2.730994 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849287 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248432 14 H 1.119259 2.185078 3.273203 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672815 4.672815 3.522779 3.534163 3.534165 20 H 3.306877 2.706796 2.184277 3.445122 3.878953 21 H 2.706798 3.306882 3.296873 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650298 23 O 5.308829 4.630246 3.209201 3.650304 4.388982 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112040 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517800 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362988 4.261097 19 O 3.522781 5.567832 5.069437 4.059686 4.078037 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348239 5.797184 5.542013 5.136491 23 O 4.657938 6.227075 4.838572 3.072679 3.841757 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485019 2.834534 5.227811 4.130813 2.285132 19 O 4.078040 4.059689 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385565 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227073 4.838574 3.403707 23 O 5.136500 5.542017 5.348240 5.797180 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123871 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322711704 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353893 A.U. after 4 cycles NFock= 3 Conv=0.43D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003106 0.000000190 -0.000012185 2 6 -0.000003106 -0.000000177 -0.000012204 3 6 0.000007631 -0.000000207 0.000013383 4 6 0.000039398 0.000000047 0.000015240 5 6 0.000039378 -0.000000067 0.000015244 6 6 0.000007624 0.000000203 0.000013395 7 1 0.000000679 0.000000029 -0.000002471 8 1 -0.000001983 -0.000000007 -0.000001172 9 1 0.000000676 -0.000000009 0.000001201 10 1 0.000005356 0.000000022 0.000001456 11 1 0.000005354 -0.000000026 0.000001456 12 1 0.000000674 0.000000009 0.000001203 13 1 0.000000682 -0.000000030 -0.000002475 14 1 -0.000001980 0.000000011 -0.000001167 15 6 -0.000009202 -0.000000435 0.000001344 16 6 -0.000000333 -0.000000037 0.000025351 17 6 -0.000000331 0.000000035 0.000025349 18 6 -0.000009223 0.000000437 0.000001313 19 8 -0.000018333 0.000000006 -0.000016010 20 1 0.000000242 0.000000374 0.000001896 21 1 0.000000244 -0.000000375 0.000001896 22 8 -0.000030164 -0.000000780 -0.000036036 23 8 -0.000030176 0.000000789 -0.000036009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039398 RMS 0.000012583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045227 Magnitude of analytic gradient = 0.0001045204 Magnitude of difference = 0.0000001157 Angle between gradients (degrees)= 0.0634 Pt 25 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174950614 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156810 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100558 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036100 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057350 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915973 -2.209320 -0.005584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849287 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672814 4.672814 3.522779 3.534162 3.534163 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650299 23 O 5.308830 4.630246 3.209201 3.650305 4.388983 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517799 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362988 4.261097 19 O 3.522780 5.567831 5.069437 4.059685 4.078036 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136492 23 O 4.657939 6.227076 4.838572 3.072679 3.841758 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078038 4.059688 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385566 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348240 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322730926 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353939 A.U. after 4 cycles NFock= 3 Conv=0.45D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003107 0.000000189 -0.000012188 2 6 -0.000003108 -0.000000179 -0.000012204 3 6 0.000007637 -0.000000206 0.000013376 4 6 0.000039388 0.000000047 0.000015236 5 6 0.000039387 -0.000000068 0.000015245 6 6 0.000007628 0.000000202 0.000013392 7 1 0.000000682 0.000000030 -0.000002472 8 1 -0.000001983 -0.000000008 -0.000001170 9 1 0.000000676 -0.000000009 0.000001201 10 1 0.000005354 0.000000023 0.000001454 11 1 0.000005353 -0.000000025 0.000001457 12 1 0.000000674 0.000000008 0.000001203 13 1 0.000000680 -0.000000029 -0.000002475 14 1 -0.000001982 0.000000011 -0.000001170 15 6 -0.000009205 -0.000000466 0.000001374 16 6 -0.000000324 -0.000000040 0.000025361 17 6 -0.000000321 0.000000038 0.000025361 18 6 -0.000009200 0.000000466 0.000001365 19 8 -0.000018407 0.000000004 -0.000016097 20 1 0.000000239 0.000000375 0.000001895 21 1 0.000000240 -0.000000374 0.000001896 22 8 -0.000030154 -0.000000799 -0.000036040 23 8 -0.000030146 0.000000811 -0.000036002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039388 RMS 0.000012585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045232 Magnitude of analytic gradient = 0.0001045375 Magnitude of difference = 0.0000000572 Angle between gradients (degrees)= 0.0304 Pt 25 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174954433 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156809 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100559 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036101 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057349 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915973 -2.209320 -0.005584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849287 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672814 4.672814 3.522779 3.534162 3.534164 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650298 23 O 5.308830 4.630246 3.209201 3.650305 4.388982 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517800 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362988 4.261097 19 O 3.522781 5.567831 5.069437 4.059685 4.078036 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136491 23 O 4.657939 6.227076 4.838572 3.072679 3.841758 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078039 4.059688 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385565 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348240 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322726598 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353927 A.U. after 2 cycles NFock= 1 Conv=0.72D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003106 0.000000189 -0.000012185 2 6 -0.000003106 -0.000000177 -0.000012205 3 6 0.000007631 -0.000000207 0.000013384 4 6 0.000039404 0.000000046 0.000015241 5 6 0.000039377 -0.000000068 0.000015246 6 6 0.000007623 0.000000202 0.000013397 7 1 0.000000680 0.000000029 -0.000002470 8 1 -0.000001983 -0.000000007 -0.000001171 9 1 0.000000676 -0.000000009 0.000001201 10 1 0.000005358 0.000000023 0.000001456 11 1 0.000005354 -0.000000026 0.000001457 12 1 0.000000674 0.000000009 0.000001203 13 1 0.000000682 -0.000000030 -0.000002475 14 1 -0.000001980 0.000000012 -0.000001168 15 6 -0.000009200 -0.000000448 0.000001363 16 6 -0.000000332 -0.000000038 0.000025349 17 6 -0.000000330 0.000000036 0.000025346 18 6 -0.000009216 0.000000447 0.000001334 19 8 -0.000018310 0.000000005 -0.000015909 20 1 0.000000242 0.000000374 0.000001896 21 1 0.000000244 -0.000000375 0.000001896 22 8 -0.000030185 -0.000000787 -0.000036106 23 8 -0.000030196 0.000000799 -0.000036081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039404 RMS 0.000012588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045348 Magnitude of analytic gradient = 0.0001045625 Magnitude of difference = 0.0000002205 Angle between gradients (degrees)= 0.1199 Pt 25 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174950103 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541842 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156810 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100558 7 1 0 3.326422 1.151042 0.036070 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348287 11 1 0 0.985669 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036100 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219335 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121098 0.000039 0.057353 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915890 2.209390 -0.005627 23 8 0 -1.915973 -2.209320 -0.005586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849288 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458554 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981697 19 O 4.672814 4.672813 3.522777 3.534159 3.534161 20 H 3.306878 2.706796 2.184278 3.445122 3.878954 21 H 2.706798 3.306882 3.296873 3.878954 3.445122 22 O 4.630247 5.308830 4.657936 4.388976 3.650299 23 O 5.308830 4.630247 3.209202 3.650306 4.388983 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173890 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517799 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362987 4.261097 19 O 3.522779 5.567830 5.069437 4.059684 4.078033 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136493 23 O 4.657939 6.227076 4.838572 3.072680 3.841760 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112037 4.173889 0.000000 14 H 4.232143 2.544320 2.928644 0.000000 15 C 4.261102 4.362990 4.697784 4.726121 0.000000 16 C 3.876654 3.501385 3.445260 3.291096 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078035 4.059687 5.567829 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385566 2.152371 21 H 4.249004 2.527268 4.391957 2.450891 3.167866 22 O 3.841752 3.072680 6.227073 4.838574 3.403707 23 O 5.136502 5.542017 5.348241 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123873 0.000000 21 H 2.217795 1.121250 2.152371 3.123871 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332085 23 O 2.508179 3.624081 3.403707 2.219754 2.884424 21 22 23 21 H 0.000000 22 O 2.884425 0.000000 23 O 4.332082 4.418710 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): 1.3074510 0.8813455 0.6591072 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 473.1322776486 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170354051 A.U. after 5 cycles NFock= 4 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003108 0.000000188 -0.000012193 2 6 -0.000003108 -0.000000178 -0.000012206 3 6 0.000007640 -0.000000207 0.000013377 4 6 0.000039391 0.000000046 0.000015239 5 6 0.000039401 -0.000000069 0.000015248 6 6 0.000007634 0.000000203 0.000013395 7 1 0.000000683 0.000000030 -0.000002474 8 1 -0.000001983 -0.000000009 -0.000001170 9 1 0.000000676 -0.000000009 0.000001201 10 1 0.000005353 0.000000024 0.000001455 11 1 0.000005354 -0.000000026 0.000001458 12 1 0.000000675 0.000000008 0.000001204 13 1 0.000000680 -0.000000029 -0.000002475 14 1 -0.000001984 0.000000010 -0.000001171 15 6 -0.000009221 -0.000000491 0.000001360 16 6 -0.000000321 -0.000000043 0.000025366 17 6 -0.000000319 0.000000042 0.000025371 18 6 -0.000009205 0.000000495 0.000001365 19 8 -0.000018468 0.000000003 -0.000016179 20 1 0.000000239 0.000000376 0.000001895 21 1 0.000000239 -0.000000375 0.000001896 22 8 -0.000030132 -0.000000822 -0.000036005 23 8 -0.000030115 0.000000830 -0.000035957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039401 RMS 0.000012584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045611 Magnitude of analytic gradient = 0.0001045335 Magnitude of difference = 0.0000002292 Angle between gradients (degrees)= 0.1247 Pt 25 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174963866 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156809 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100559 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036101 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057349 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915973 -2.209320 -0.005584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849287 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672814 4.672814 3.522779 3.534162 3.534164 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650299 23 O 5.308830 4.630246 3.209201 3.650305 4.388982 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112040 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517800 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362988 4.261097 19 O 3.522781 5.567831 5.069437 4.059685 4.078036 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136491 23 O 4.657939 6.227076 4.838572 3.072679 3.841758 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078039 4.059688 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385565 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348240 5.797180 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219787 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322728079 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353935 A.U. after 5 cycles NFock= 4 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003107 0.000000190 -0.000012186 2 6 -0.000003107 -0.000000177 -0.000012206 3 6 0.000007633 -0.000000208 0.000013382 4 6 0.000039396 0.000000047 0.000015240 5 6 0.000039386 -0.000000067 0.000015247 6 6 0.000007627 0.000000203 0.000013395 7 1 0.000000679 0.000000029 -0.000002472 8 1 -0.000001984 -0.000000008 -0.000001171 9 1 0.000000676 -0.000000009 0.000001202 10 1 0.000005355 0.000000022 0.000001456 11 1 0.000005353 -0.000000026 0.000001456 12 1 0.000000674 0.000000008 0.000001203 13 1 0.000000682 -0.000000030 -0.000002475 14 1 -0.000001981 0.000000011 -0.000001167 15 6 -0.000009204 -0.000000407 0.000001345 16 6 -0.000000335 -0.000000033 0.000025353 17 6 -0.000000333 0.000000032 0.000025352 18 6 -0.000009211 0.000000414 0.000001331 19 8 -0.000018342 0.000000004 -0.000016066 20 1 0.000000241 0.000000375 0.000001896 21 1 0.000000243 -0.000000376 0.000001895 22 8 -0.000030169 -0.000000761 -0.000036023 23 8 -0.000030173 0.000000766 -0.000035986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039396 RMS 0.000012583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045355 Magnitude of analytic gradient = 0.0001045215 Magnitude of difference = 0.0000000919 Angle between gradients (degrees)= 0.0498 Pt 25 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174953679 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156810 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100558 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036100 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057350 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915973 -2.209320 -0.005584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849288 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672814 4.672814 3.522779 3.534162 3.534164 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650299 23 O 5.308830 4.630246 3.209201 3.650305 4.388983 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517799 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362988 4.261097 19 O 3.522780 5.567831 5.069437 4.059685 4.078036 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136492 23 O 4.657939 6.227076 4.838572 3.072679 3.841758 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078038 4.059688 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385566 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348240 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322729339 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353940 A.U. after 2 cycles NFock= 1 Conv=0.35D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003110 0.000000188 -0.000012194 2 6 -0.000003106 -0.000000179 -0.000012197 3 6 0.000007636 -0.000000206 0.000013372 4 6 0.000039376 0.000000045 0.000015236 5 6 0.000039396 -0.000000068 0.000015245 6 6 0.000007635 0.000000203 0.000013394 7 1 0.000000683 0.000000032 -0.000002477 8 1 -0.000001978 -0.000000011 -0.000001168 9 1 0.000000675 -0.000000009 0.000001200 10 1 0.000005351 0.000000023 0.000001454 11 1 0.000005353 -0.000000026 0.000001457 12 1 0.000000675 0.000000008 0.000001204 13 1 0.000000679 -0.000000027 -0.000002470 14 1 -0.000001987 0.000000008 -0.000001171 15 6 -0.000009211 -0.000000448 0.000001369 16 6 -0.000000325 -0.000000036 0.000025355 17 6 -0.000000324 0.000000040 0.000025364 18 6 -0.000009190 0.000000457 0.000001385 19 8 -0.000018421 0.000000002 -0.000016147 20 1 0.000000239 0.000000376 0.000001895 21 1 0.000000239 -0.000000374 0.000001896 22 8 -0.000030155 -0.000000793 -0.000036030 23 8 -0.000030130 0.000000795 -0.000035970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039396 RMS 0.000012584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045231 Magnitude of analytic gradient = 0.0001045268 Magnitude of difference = 0.0000001088 Angle between gradients (degrees)= 0.0596 Pt 25 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174955195 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541822 3 6 0 1.156809 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100559 7 1 0 3.326422 1.151042 0.036068 8 1 0 2.533221 -1.153745 -1.587426 9 1 0 1.146919 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036102 14 1 0 2.533260 1.153609 -1.587457 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763509 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121100 0.000039 0.057348 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915972 -2.209320 -0.005583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266280 3.248436 2.730994 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849289 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849287 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730991 3.248432 14 H 1.119259 2.185078 3.273203 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463429 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672815 4.672815 3.522779 3.534163 3.534165 20 H 3.306877 2.706796 2.184277 3.445122 3.878953 21 H 2.706798 3.306883 3.296873 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650298 23 O 5.308829 4.630246 3.209201 3.650304 4.388982 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112040 4.232143 2.469535 0.000000 11 H 2.254354 3.294289 4.897051 4.331693 2.630749 12 H 1.118131 2.517551 4.193048 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517553 3.294286 14 H 2.182289 1.806916 2.307355 4.193045 4.897051 15 C 3.517800 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291100 3.501385 3.876653 18 C 2.545731 4.697784 4.726124 4.362987 4.261097 19 O 3.522781 5.567832 5.069438 4.059685 4.078037 20 H 3.296871 4.391953 2.450890 2.527269 4.249005 21 H 2.184278 3.721051 3.385574 4.215352 4.926850 22 O 3.209200 5.348240 5.797185 5.542013 5.136491 23 O 4.657938 6.227076 4.838572 3.072679 3.841757 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112035 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726119 0.000000 16 C 3.876654 3.501385 3.445260 3.291094 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485019 2.834534 5.227811 4.130813 2.285132 19 O 4.078040 4.059689 5.567830 5.069435 1.398060 20 H 4.926850 4.215350 3.721051 3.385564 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227072 4.838574 3.403707 23 O 5.136500 5.542017 5.348240 5.797180 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123871 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322712131 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353891 A.U. after 4 cycles NFock= 3 Conv=0.44D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003104 0.000000190 -0.000012183 2 6 -0.000003108 -0.000000176 -0.000012205 3 6 0.000007631 -0.000000206 0.000013388 4 6 0.000039405 0.000000049 0.000015240 5 6 0.000039372 -0.000000066 0.000015244 6 6 0.000007623 0.000000203 0.000013391 7 1 0.000000676 0.000000026 -0.000002469 8 1 -0.000001986 -0.000000006 -0.000001175 9 1 0.000000676 -0.000000009 0.000001202 10 1 0.000005358 0.000000022 0.000001457 11 1 0.000005353 -0.000000026 0.000001456 12 1 0.000000674 0.000000009 0.000001203 13 1 0.000000686 -0.000000033 -0.000002477 14 1 -0.000001978 0.000000012 -0.000001164 15 6 -0.000009199 -0.000000435 0.000001345 16 6 -0.000000333 -0.000000037 0.000025353 17 6 -0.000000330 0.000000035 0.000025348 18 6 -0.000009227 0.000000437 0.000001308 19 8 -0.000018333 0.000000006 -0.000016010 20 1 0.000000242 0.000000374 0.000001896 21 1 0.000000244 -0.000000376 0.000001895 22 8 -0.000030161 -0.000000781 -0.000036032 23 8 -0.000030179 0.000000789 -0.000036011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039405 RMS 0.000012583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045234 Magnitude of analytic gradient = 0.0001045198 Magnitude of difference = 0.0000001202 Angle between gradients (degrees)= 0.0659 Pt 25 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174950624 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156810 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100558 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036100 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057350 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915973 -2.209320 -0.005584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849287 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672814 4.672814 3.522779 3.534162 3.534163 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650299 23 O 5.308830 4.630246 3.209201 3.650305 4.388983 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517799 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362988 4.261097 19 O 3.522780 5.567831 5.069437 4.059685 4.078036 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136492 23 O 4.657939 6.227076 4.838572 3.072679 3.841758 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078038 4.059688 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385566 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348241 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322730949 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353938 A.U. after 4 cycles NFock= 3 Conv=0.46D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003107 0.000000188 -0.000012186 2 6 -0.000003107 -0.000000179 -0.000012205 3 6 0.000007637 -0.000000207 0.000013376 4 6 0.000039386 0.000000046 0.000015236 5 6 0.000039389 -0.000000068 0.000015244 6 6 0.000007628 0.000000202 0.000013392 7 1 0.000000684 0.000000030 -0.000002471 8 1 -0.000001983 -0.000000007 -0.000001168 9 1 0.000000676 -0.000000009 0.000001201 10 1 0.000005353 0.000000024 0.000001454 11 1 0.000005353 -0.000000025 0.000001457 12 1 0.000000674 0.000000008 0.000001203 13 1 0.000000678 -0.000000029 -0.000002476 14 1 -0.000001982 0.000000012 -0.000001171 15 6 -0.000009207 -0.000000466 0.000001374 16 6 -0.000000324 -0.000000041 0.000025361 17 6 -0.000000321 0.000000038 0.000025361 18 6 -0.000009199 0.000000465 0.000001364 19 8 -0.000018407 0.000000004 -0.000016096 20 1 0.000000239 0.000000374 0.000001895 21 1 0.000000240 -0.000000375 0.000001896 22 8 -0.000030155 -0.000000798 -0.000036040 23 8 -0.000030145 0.000000811 -0.000036002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039389 RMS 0.000012585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045234 Magnitude of analytic gradient = 0.0001045377 Magnitude of difference = 0.0000000571 Angle between gradients (degrees)= 0.0303 Pt 25 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174954541 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156809 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100559 7 1 0 3.326422 1.151042 0.036069 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985670 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036101 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219336 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121099 0.000039 0.057349 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915889 2.209390 -0.005625 23 8 0 -1.915973 -2.209320 -0.005584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849287 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458555 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981698 19 O 4.672814 4.672814 3.522779 3.534162 3.534164 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296872 3.878954 3.445122 22 O 4.630246 5.308829 4.657935 4.388975 3.650298 23 O 5.308830 4.630246 3.209201 3.650305 4.388982 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173891 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517800 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362988 4.261097 19 O 3.522781 5.567831 5.069437 4.059685 4.078036 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136491 23 O 4.657939 6.227076 4.838572 3.072679 3.841758 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112036 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261103 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078039 4.059688 5.567830 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385566 2.152371 21 H 4.249004 2.527268 4.391957 2.450890 3.167866 22 O 3.841750 3.072680 6.227073 4.838574 3.403707 23 O 5.136501 5.542017 5.348240 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123872 0.000000 21 H 2.217795 1.121250 2.152371 3.123870 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332086 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332083 4.418710 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): 1.3074510 0.8813454 0.6591071 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 473.1322726710 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170353922 A.U. after 2 cycles NFock= 1 Conv=0.70D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003107 0.000000189 -0.000012186 2 6 -0.000003105 -0.000000178 -0.000012204 3 6 0.000007631 -0.000000207 0.000013384 4 6 0.000039408 0.000000046 0.000015241 5 6 0.000039372 -0.000000068 0.000015246 6 6 0.000007623 0.000000202 0.000013397 7 1 0.000000680 0.000000030 -0.000002471 8 1 -0.000001983 -0.000000008 -0.000001171 9 1 0.000000675 -0.000000009 0.000001201 10 1 0.000005359 0.000000023 0.000001457 11 1 0.000005354 -0.000000025 0.000001457 12 1 0.000000674 0.000000009 0.000001203 13 1 0.000000682 -0.000000029 -0.000002475 14 1 -0.000001981 0.000000011 -0.000001168 15 6 -0.000009198 -0.000000448 0.000001362 16 6 -0.000000332 -0.000000037 0.000025349 17 6 -0.000000331 0.000000037 0.000025346 18 6 -0.000009217 0.000000447 0.000001333 19 8 -0.000018311 0.000000005 -0.000015912 20 1 0.000000242 0.000000374 0.000001896 21 1 0.000000244 -0.000000375 0.000001896 22 8 -0.000030183 -0.000000787 -0.000036102 23 8 -0.000030197 0.000000800 -0.000036079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039408 RMS 0.000012588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045348 Magnitude of analytic gradient = 0.0001045611 Magnitude of difference = 0.0000002161 Angle between gradients (degrees)= 0.1175 Pt 25 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174950186 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449882 0.763122 -0.541843 2 6 0 2.449854 -0.763226 -0.541823 3 6 0 1.156810 -1.289696 0.100590 4 6 0 1.049668 -0.671966 1.466232 5 6 0 1.049694 0.671963 1.466215 6 6 0 1.156858 1.289656 0.100558 7 1 0 3.326422 1.151042 0.036070 8 1 0 2.533220 -1.153745 -1.587426 9 1 0 1.146920 -2.407121 0.139068 10 1 0 0.985619 -1.315364 2.348288 11 1 0 0.985669 1.315385 2.348256 12 1 0 1.147011 2.407083 0.139009 13 1 0 3.326378 -1.151164 0.036101 14 1 0 2.533261 1.153610 -1.587456 15 6 0 -1.364448 -1.142544 -0.219335 16 6 0 -0.003556 -0.774329 -0.763492 17 6 0 -0.003528 0.774313 -0.763510 18 6 0 -1.364405 1.142589 -0.219358 19 8 0 -2.121098 0.000039 0.057353 20 1 0 0.092045 -1.182159 -1.803558 21 1 0 0.092085 1.182115 -1.803585 22 8 0 -1.915890 2.209390 -0.005627 23 8 0 -1.915973 -2.209320 -0.005586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526348 0.000000 3 C 2.509744 1.536824 0.000000 4 C 2.837682 2.449721 1.502680 0.000000 5 C 2.449721 2.837681 2.392595 1.343929 0.000000 6 C 1.536824 2.509744 2.579351 2.392595 1.502680 7 H 1.119279 2.183290 3.266279 3.248435 2.730993 8 H 2.185078 1.119259 2.182290 3.428974 3.854710 9 H 3.494537 2.205366 1.118131 2.186684 3.354331 10 H 3.849288 3.286575 2.254354 1.093657 2.175230 11 H 3.286576 3.849288 3.444958 2.175230 1.093657 12 H 2.205366 3.494537 3.696991 3.354331 2.186684 13 H 2.183290 1.119279 2.174943 2.730992 3.248433 14 H 1.119259 2.185078 3.273204 3.854710 3.428975 15 C 4.276060 3.846658 2.545731 2.981700 3.458554 16 C 2.903832 2.463428 1.535802 2.468082 2.858792 17 C 2.463429 2.903834 2.520552 2.858791 2.468081 18 C 3.846658 4.276060 3.517797 3.458550 2.981697 19 O 4.672814 4.672813 3.522777 3.534160 3.534161 20 H 3.306878 2.706796 2.184277 3.445122 3.878954 21 H 2.706798 3.306882 3.296873 3.878954 3.445122 22 O 4.630247 5.308830 4.657936 4.388976 3.650299 23 O 5.308830 4.630247 3.209202 3.650306 4.388984 6 7 8 9 10 6 C 0.000000 7 H 2.174943 0.000000 8 H 3.273205 2.928643 0.000000 9 H 3.696991 4.173890 2.544320 0.000000 10 H 3.444958 4.112039 4.232143 2.469535 0.000000 11 H 2.254354 3.294288 4.897051 4.331693 2.630749 12 H 1.118131 2.517552 4.193047 4.814203 4.331693 13 H 3.266278 2.302206 1.806916 2.517552 3.294287 14 H 2.182289 1.806916 2.307355 4.193046 4.897051 15 C 3.517799 5.227813 4.130813 2.834533 3.485021 16 C 2.520551 3.928754 2.694078 2.191852 3.309737 17 C 1.535802 3.445260 3.291099 3.501385 3.876653 18 C 2.545731 4.697784 4.726123 4.362987 4.261097 19 O 3.522779 5.567830 5.069437 4.059684 4.078033 20 H 3.296871 4.391953 2.450889 2.527269 4.249005 21 H 2.184278 3.721052 3.385573 4.215352 4.926850 22 O 3.209200 5.348240 5.797184 5.542013 5.136493 23 O 4.657939 6.227076 4.838572 3.072680 3.841760 11 12 13 14 15 11 H 0.000000 12 H 2.469535 0.000000 13 H 4.112037 4.173889 0.000000 14 H 4.232144 2.544320 2.928644 0.000000 15 C 4.261102 4.362990 4.697784 4.726120 0.000000 16 C 3.876654 3.501385 3.445260 3.291095 1.511197 17 C 3.309736 2.191852 3.928754 2.694077 2.413000 18 C 3.485018 2.834534 5.227811 4.130813 2.285132 19 O 4.078035 4.059687 5.567829 5.069436 1.398060 20 H 4.926850 4.215350 3.721051 3.385566 2.152371 21 H 4.249004 2.527268 4.391957 2.450891 3.167866 22 O 3.841751 3.072680 6.227073 4.838574 3.403707 23 O 5.136502 5.542017 5.348241 5.797181 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167868 3.123873 0.000000 21 H 2.217795 1.121250 2.152371 3.123871 2.364274 22 O 3.624081 2.508179 1.219788 2.219754 4.332085 23 O 2.508179 3.624081 3.403707 2.219754 2.884424 21 22 23 21 H 0.000000 22 O 2.884426 0.000000 23 O 4.332082 4.418710 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): 1.3074510 0.8813455 0.6591072 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 473.1322775219 Hartrees. Integral buffers will 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\endo TS\endo_IRC_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.160170354049 A.U. after 5 cycles NFock= 4 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003108 0.000000189 -0.000012193 2 6 -0.000003109 -0.000000177 -0.000012206 3 6 0.000007641 -0.000000207 0.000013378 4 6 0.000039387 0.000000046 0.000015239 5 6 0.000039405 -0.000000068 0.000015249 6 6 0.000007633 0.000000203 0.000013394 7 1 0.000000682 0.000000029 -0.000002474 8 1 -0.000001983 -0.000000008 -0.000001171 9 1 0.000000676 -0.000000009 0.000001201 10 1 0.000005352 0.000000024 0.000001454 11 1 0.000005355 -0.000000025 0.000001458 12 1 0.000000675 0.000000008 0.000001204 13 1 0.000000681 -0.000000029 -0.000002476 14 1 -0.000001984 0.000000011 -0.000001170 15 6 -0.000009222 -0.000000490 0.000001361 16 6 -0.000000322 -0.000000043 0.000025365 17 6 -0.000000319 0.000000042 0.000025370 18 6 -0.000009203 0.000000493 0.000001365 19 8 -0.000018466 0.000000003 -0.000016177 20 1 0.000000238 0.000000376 0.000001895 21 1 0.000000239 -0.000000374 0.000001896 22 8 -0.000030134 -0.000000821 -0.000036006 23 8 -0.000030114 0.000000829 -0.000035958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039405 RMS 0.000012584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001045600 Magnitude of analytic gradient = 0.0001045334 Magnitude of difference = 0.0000002240 Angle between gradients (degrees)= 0.1219 Pt 25 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.174963639 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Tue Dec 03 12:44:21 2013. Job cpu time: 0 days 0 hours 2 minutes 47.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1