Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6660. 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-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT T S ENDO AM1 IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=120,recorrect=never,calcall) am1 geom=connectivity, g enchk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=120,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=40,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=120,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=120,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.30335 -1.35711 0.29721 H 1.153 -2.44414 0.19226 C 0.84602 -0.69824 1.43624 H 0.34877 -1.25375 2.24589 C 0.84623 0.699 1.43595 H 0.34923 1.25505 2.24539 C 1.30362 1.35725 0.29662 H 1.15374 2.44429 0.19119 C 2.40149 0.76122 -0.51623 H 2.35163 1.14349 -1.57039 H 3.37629 1.12968 -0.08943 C 2.40177 -0.76179 -0.51541 H 2.35318 -1.14521 -1.5692 H 3.37621 -1.12951 -0.08714 C -0.27737 0.70421 -1.02631 H 0.14206 1.34885 -1.80284 C -0.27727 -0.70428 -1.02615 H 0.14241 -1.34902 -1.80246 C -1.46696 1.13956 -0.24328 C -1.46696 -1.13963 -0.24326 O -1.94938 2.21952 0.05797 O -1.94951 -2.21959 0.05778 O -2.15486 -0.00003 0.21855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 120 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303351 -1.357112 0.297214 2 1 0 1.152999 -2.444137 0.192262 3 6 0 0.846017 -0.698241 1.436240 4 1 0 0.348768 -1.253754 2.245893 5 6 0 0.846232 0.698995 1.435952 6 1 0 0.349231 1.255051 2.245388 7 6 0 1.303616 1.357252 0.296623 8 1 0 1.153739 2.444288 0.191186 9 6 0 2.401494 0.761215 -0.516232 10 1 0 2.351633 1.143494 -1.570388 11 1 0 3.376285 1.129675 -0.089433 12 6 0 2.401770 -0.761793 -0.515409 13 1 0 2.353184 -1.145211 -1.569198 14 1 0 3.376208 -1.129505 -0.087136 15 6 0 -0.277368 0.704214 -1.026314 16 1 0 0.142062 1.348851 -1.802841 17 6 0 -0.277271 -0.704275 -1.026145 18 1 0 0.142405 -1.349015 -1.802460 19 6 0 -1.466963 1.139561 -0.243278 20 6 0 -1.466962 -1.139630 -0.243262 21 8 0 -1.949384 2.219519 0.057974 22 8 0 -1.949508 -2.219592 0.057776 23 8 0 -2.154858 -0.000034 0.218549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102381 0.000000 3 C 1.393071 2.165611 0.000000 4 H 2.172386 2.506232 1.100631 0.000000 5 C 2.394422 3.394135 1.397236 2.171797 0.000000 6 H 3.395456 4.306433 2.171835 2.508805 1.100634 7 C 2.714364 3.805803 2.394405 3.395400 1.393044 8 H 3.805820 4.888425 3.394163 4.306427 2.165652 9 C 2.520897 3.512120 2.891655 3.987871 2.496745 10 H 3.292395 4.173099 3.833886 4.931761 3.391444 11 H 3.260469 4.218351 3.474365 4.505590 2.985541 12 C 1.490398 2.211449 2.496666 3.475864 2.891610 13 H 2.151870 2.496076 3.391754 4.310961 3.834440 14 H 2.120440 2.597880 2.984716 3.824115 3.473325 15 C 2.915384 3.666468 3.048450 3.864327 2.706521 16 H 3.616775 4.403316 3.895868 4.817523 3.377565 17 C 2.162369 2.560724 2.706502 3.376401 3.048499 18 H 2.399269 2.489881 3.377537 4.054728 3.895771 19 C 3.768308 4.460582 3.398260 3.901385 2.892193 20 C 2.830909 2.958989 2.892304 3.083146 3.398701 21 O 4.840435 5.602901 4.269333 4.704478 3.467894 22 O 3.373766 3.113528 3.468376 3.317043 4.270091 23 O 3.715785 4.112937 3.312932 3.456889 3.313194 6 7 8 9 10 6 H 0.000000 7 C 2.172322 0.000000 8 H 2.506245 1.102374 0.000000 9 C 3.475946 1.490413 2.211350 0.000000 10 H 4.310708 2.151688 2.496028 1.122439 0.000000 11 H 3.824940 2.120563 2.597434 1.126116 1.800925 12 C 3.987803 2.521049 3.512238 1.523008 2.178443 13 H 4.932358 3.293205 4.173982 2.178424 2.288706 14 H 4.504372 3.259888 4.217680 2.170026 2.901089 15 C 3.376401 2.162436 2.560904 2.727588 2.720410 16 H 4.054612 2.399381 2.489903 2.665654 2.231235 17 C 3.864504 2.915272 3.666488 3.095715 3.259078 18 H 4.817573 3.616413 4.403018 3.348274 3.338734 19 C 3.083076 2.831076 2.959586 3.896487 4.042637 20 C 3.902106 3.768554 4.461086 4.318874 4.642799 21 O 3.316415 3.373791 3.114103 4.624554 4.723149 22 O 4.705634 4.840834 5.603545 5.305272 5.697463 23 O 3.457423 3.716095 4.113669 4.677579 4.981607 11 12 13 14 15 11 H 0.000000 12 C 2.169974 0.000000 13 H 2.900267 1.122426 0.000000 14 H 2.259181 1.126126 1.800925 0.000000 15 C 3.795780 3.096446 3.261119 4.194425 0.000000 16 H 3.666607 3.349415 3.341256 4.421040 1.092919 17 C 4.193957 2.727897 2.721879 3.796112 1.408489 18 H 4.419994 2.665719 2.232373 3.667152 2.234807 19 C 4.845701 4.319294 4.644542 5.350640 1.489231 20 C 5.350743 3.896654 4.043718 4.845696 2.329821 21 O 5.438036 5.305613 5.699227 6.292770 2.503491 22 O 6.293118 4.624645 4.723822 5.438064 3.538353 23 O 5.653728 4.677802 4.982962 5.653480 2.360216 16 17 18 19 20 16 H 0.000000 17 C 2.234821 0.000000 18 H 2.697866 1.092924 0.000000 19 C 2.250556 2.329802 3.348750 0.000000 20 C 3.348699 1.489229 2.250556 2.279191 0.000000 21 O 2.931696 3.538340 4.535552 1.220570 3.406957 22 O 4.535454 2.503487 2.931635 3.406962 1.220571 23 O 3.343853 2.360202 3.343897 1.408957 1.408953 21 22 23 21 O 0.000000 22 O 4.439111 0.000000 23 O 2.234820 2.234828 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2578044 0.8581170 0.6509770 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 468.6250250113 Hartrees. Integral buffers will 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) = -0.515047517946E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.25D-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 -1.45889 -1.44114 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19321 -1.18305 -0.96999 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68081 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60028 -0.58563 -0.57163 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47292 -0.45833 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11415 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12818 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 4.083438 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150352 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847278 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150346 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847280 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083425 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861289 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140046 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909910 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900617 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140032 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909881 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900617 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206894 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826726 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206880 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678894 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678893 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265267 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265269 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258646 Mulliken charges: 1 1 C -0.083438 2 H 0.138712 3 C -0.150352 4 H 0.152722 5 C -0.150346 6 H 0.152720 7 C -0.083425 8 H 0.138711 9 C -0.140046 10 H 0.090090 11 H 0.099383 12 C -0.140032 13 H 0.090119 14 H 0.099383 15 C -0.206894 16 H 0.173274 17 C -0.206880 18 H 0.173267 19 C 0.321106 20 C 0.321107 21 O -0.265267 22 O -0.265269 23 O -0.258646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055274 3 C 0.002370 5 C 0.002374 7 C 0.055286 9 C 0.049427 12 C 0.049470 15 C -0.033620 17 C -0.033613 19 C 0.321106 20 C 0.321107 21 O -0.265267 22 O -0.265269 23 O -0.258646 APT charges: 1 1 C -0.083438 2 H 0.138712 3 C -0.150352 4 H 0.152722 5 C -0.150346 6 H 0.152720 7 C -0.083425 8 H 0.138711 9 C -0.140046 10 H 0.090090 11 H 0.099383 12 C -0.140032 13 H 0.090119 14 H 0.099383 15 C -0.206894 16 H 0.173274 17 C -0.206880 18 H 0.173267 19 C 0.321106 20 C 0.321107 21 O -0.265267 22 O -0.265269 23 O -0.258646 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055274 3 C 0.002370 5 C 0.002374 7 C 0.055286 9 C 0.049427 12 C 0.049470 15 C -0.033620 17 C -0.033613 19 C 0.321106 20 C 0.321107 21 O -0.265267 22 O -0.265269 23 O -0.258646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= 0.0001 Z= -1.9279 Tot= 6.1660 N-N= 4.686250250113D+02 E-N=-8.394530593718D+02 KE=-4.711720362395D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.325 0.004 116.027 0.815 -0.001 72.229 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077185 -0.000076377 0.000067011 2 1 0.000004809 0.000001260 -0.000005899 3 6 -0.000003750 0.000000123 -0.000007497 4 1 0.000003725 -0.000004038 -0.000003848 5 6 -0.000007881 0.000003528 0.000000592 6 1 0.000003974 -0.000002387 0.000000260 7 6 -0.000050300 0.000057435 0.000040698 8 1 -0.000006801 0.000001733 0.000000189 9 6 0.000076387 -0.000044275 -0.000054845 10 1 0.000011355 -0.000002726 -0.000004863 11 1 0.000000020 -0.000000697 0.000003792 12 6 0.000058551 0.000063984 -0.000038397 13 1 -0.000008468 -0.000003213 0.000001382 14 1 0.000003630 0.000005538 -0.000003402 15 6 -0.000010402 -0.000015893 0.000016664 16 1 0.000000527 0.000006094 -0.000000459 17 6 -0.000005259 0.000007586 -0.000005130 18 1 -0.000000182 -0.000003036 -0.000002935 19 6 -0.000000569 0.000022662 0.000004778 20 6 0.000001375 -0.000017787 0.000003549 21 8 -0.000001630 0.000000081 -0.000004416 22 8 0.000002340 0.000000430 0.000001075 23 8 0.000005732 -0.000000021 -0.000008299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077185 RMS 0.000025821 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 1.372767 -1.353166 0.272506 2 1 0 1.231782 -2.442876 0.179399 3 6 0 0.926919 -0.693482 1.427917 4 1 0 0.442172 -1.256466 2.239966 5 6 0 0.927132 0.694235 1.427630 6 1 0 0.442626 1.257757 2.239453 7 6 0 1.373030 1.353302 0.271920 8 1 0 1.232519 2.443024 0.178321 9 6 0 2.484081 0.761278 -0.527664 10 1 0 2.437863 1.142850 -1.582470 11 1 0 3.455911 1.130973 -0.096510 12 6 0 2.484354 -0.761859 -0.526840 13 1 0 2.439409 -1.144571 -1.581274 14 1 0 3.455825 -1.130805 -0.094213 15 6 0 -0.183274 0.710615 -1.025474 16 1 0 0.209135 1.342621 -1.827942 17 6 0 -0.183178 -0.710678 -1.025301 18 1 0 0.209479 -1.342800 -1.827563 19 6 0 -1.383761 1.139568 -0.254960 20 6 0 -1.383761 -1.139639 -0.254945 21 8 0 -1.867659 2.219271 0.046417 22 8 0 -1.867783 -2.219347 0.046219 23 8 0 -2.072039 -0.000035 0.205731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102730 0.000000 3 C 1.403189 2.170741 0.000000 4 H 2.178591 2.505392 1.100615 0.000000 5 C 2.392646 3.390038 1.387717 2.168020 0.000000 6 H 3.398671 4.308280 2.168056 2.514223 1.100618 7 C 2.706468 3.799932 2.392628 3.398616 1.403161 8 H 3.799947 4.885900 3.390066 4.308277 2.170782 9 C 2.519159 3.512093 2.892296 3.987538 2.500353 10 H 3.287166 4.173278 3.836339 4.934624 3.397685 11 H 3.262915 4.218445 3.471069 4.499068 2.984706 12 C 1.491383 2.212133 2.500271 3.474243 2.892249 13 H 2.148892 2.498785 3.397990 4.313160 3.836886 14 H 2.126749 2.596683 2.983873 3.813960 3.470025 15 C 2.892267 3.660412 3.036963 3.863119 2.692766 16 H 3.610151 4.405135 3.906603 4.832953 3.396273 17 C 2.125572 2.540458 2.692748 3.369112 3.037012 18 H 2.400757 2.506625 3.396246 4.075094 3.906510 19 C 3.753717 4.456864 3.395790 3.911478 2.893036 20 C 2.814648 2.954344 2.893151 3.093907 3.396230 21 O 4.828435 5.599985 4.266420 4.714628 3.470495 22 O 3.361940 3.110467 3.470981 3.327995 4.267177 23 O 3.701636 4.108941 3.311851 3.469580 3.312110 6 7 8 9 10 6 H 0.000000 7 C 2.178524 0.000000 8 H 2.505405 1.102722 0.000000 9 C 3.474330 1.491396 2.212034 0.000000 10 H 4.312919 2.148702 2.498738 1.122652 0.000000 11 H 3.814799 2.126868 2.596244 1.125621 1.801288 12 C 3.987466 2.519318 3.512209 1.523137 2.178171 13 H 4.935208 3.287988 4.174158 2.178153 2.287422 14 H 4.497844 3.262343 4.217774 2.170747 2.901838 15 C 3.369104 2.125644 2.540636 2.713884 2.714301 16 H 4.074975 2.400872 2.506649 2.684038 2.251087 17 C 3.863288 2.892159 3.660429 3.086838 3.258198 18 H 4.832999 3.609799 4.404843 3.360163 3.347270 19 C 3.093825 2.814815 2.954937 3.895854 4.045628 20 C 3.912189 3.753964 4.457367 4.318341 4.645093 21 O 3.327360 3.361966 3.111040 4.625252 4.727523 22 O 4.715773 4.828833 5.600627 5.305863 5.700489 23 O 3.470101 3.701946 4.109670 4.677146 4.984281 11 12 13 14 15 11 H 0.000000 12 C 2.170696 0.000000 13 H 2.901018 1.122640 0.000000 14 H 2.261780 1.125630 1.801289 0.000000 15 C 3.779332 3.087565 3.260230 4.183434 0.000000 16 H 3.685676 3.361298 3.349790 4.434484 1.094245 17 C 4.182978 2.714187 2.715756 3.779653 1.421294 18 H 4.433443 2.684107 2.252230 3.686219 2.239222 19 C 4.842273 4.318757 4.646830 5.348087 1.489584 20 C 5.348197 3.896019 4.046703 4.842263 2.336306 21 O 5.435552 5.306202 5.702249 6.291444 2.502428 22 O 6.291799 4.625340 4.728190 5.435573 3.545529 23 O 5.650554 4.677366 4.985630 5.650300 2.363963 16 17 18 19 20 16 H 0.000000 17 C 2.239237 0.000000 18 H 2.685421 1.094249 0.000000 19 C 2.247849 2.336287 3.342700 0.000000 20 C 3.342642 1.489583 2.247847 2.279207 0.000000 21 O 2.931691 3.545513 4.529311 1.220960 3.406942 22 O 4.529204 2.502425 2.931623 3.406947 1.220960 23 O 3.338009 2.363948 3.338057 1.408778 1.408774 21 22 23 21 O 0.000000 22 O 4.438617 0.000000 23 O 2.234384 2.234392 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2598902 0.8602373 0.6520747 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 468.8246023081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.154851 -0.000003 -0.021655 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) = -0.523832378907E-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 -0.007588360 0.002104828 -0.008221056 2 1 -0.000076754 0.000097044 -0.000018775 3 6 -0.000796807 0.002685537 0.002100687 4 1 0.000643228 -0.000107165 0.000216158 5 6 -0.000802267 -0.002680910 0.002109533 6 1 0.000642995 0.000100619 0.000219972 7 6 -0.007562604 -0.002124614 -0.008244408 8 1 -0.000088496 -0.000094055 -0.000012759 9 6 0.000486388 0.000023988 0.000010911 10 1 0.000203334 -0.000038581 -0.000021022 11 1 -0.000120788 0.000051902 0.000187224 12 6 0.000466871 -0.000004390 0.000028159 13 1 0.000183282 0.000032558 -0.000014534 14 1 -0.000117603 -0.000047027 0.000180039 15 6 0.007522550 0.004700525 0.006903504 16 1 -0.000908884 -0.000581988 -0.000371840 17 6 0.007527647 -0.004708300 0.006884252 18 1 -0.000909594 0.000584503 -0.000374542 19 6 0.000495752 0.000091357 -0.000086141 20 6 0.000497067 -0.000086411 -0.000087938 21 8 -0.000160698 -0.000266977 -0.000151600 22 8 -0.000156679 0.000267525 -0.000146130 23 8 0.000620419 0.000000031 -0.001089695 ------------------------------------------------------------------- Cartesian Forces: Max 0.008244408 RMS 0.002805128 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 = 0.000007699 at pt 45 Maximum DWI gradient std dev = 0.027970190 at pt 38 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 1.360272 -1.349506 0.259033 2 1 0 1.230292 -2.441980 0.179013 3 6 0 0.925685 -0.688925 1.431167 4 1 0 0.454216 -1.259368 2.245499 5 6 0 0.925902 0.689675 1.430878 6 1 0 0.454681 1.260611 2.245008 7 6 0 1.360548 1.349621 0.258420 8 1 0 1.230909 2.442105 0.177967 9 6 0 2.484840 0.761343 -0.527604 10 1 0 2.441859 1.142086 -1.583068 11 1 0 3.453861 1.132200 -0.092681 12 6 0 2.485069 -0.761895 -0.526763 13 1 0 2.443126 -1.143834 -1.581825 14 1 0 3.453791 -1.131999 -0.090523 15 6 0 -0.171115 0.717646 -1.013594 16 1 0 0.193826 1.335581 -1.840742 17 6 0 -0.171022 -0.717716 -1.013447 18 1 0 0.194160 -1.335744 -1.840421 19 6 0 -1.382856 1.139574 -0.255208 20 6 0 -1.382854 -1.139645 -0.255201 21 8 0 -1.867913 2.219030 0.046273 22 8 0 -1.868030 -2.219103 0.046084 23 8 0 -2.071280 -0.000036 0.204404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103086 0.000000 3 C 1.413906 2.175747 0.000000 4 H 2.185202 2.504243 1.100375 0.000000 5 C 2.391685 3.386308 1.378601 2.164455 0.000000 6 H 3.402485 4.310347 2.164458 2.519979 1.100375 7 C 2.699127 3.794669 2.391676 3.402462 1.413896 8 H 3.794683 4.884085 3.386299 4.310318 2.175735 9 C 2.517764 3.512048 2.893273 3.987080 2.504212 10 H 3.281950 4.173530 3.838879 4.937168 3.403919 11 H 3.265836 4.218157 3.468471 4.492723 2.984567 12 C 1.492625 2.212526 2.504095 3.472359 2.893167 13 H 2.145608 2.501339 3.404069 4.314802 3.839284 14 H 2.133617 2.594735 2.983819 3.804034 3.467475 15 C 2.870164 3.656431 3.026263 3.862811 2.679491 16 H 3.602685 4.407225 3.916584 4.847569 3.414180 17 C 2.088833 2.521651 2.679502 3.362296 3.026337 18 H 2.401606 2.524963 3.414204 4.094899 3.916524 19 C 3.739615 4.454730 3.393617 3.922155 2.894073 20 C 2.798789 2.951805 2.894190 3.105264 3.394058 21 O 4.816731 5.598349 4.263605 4.725265 3.472961 22 O 3.350146 3.109170 3.473433 3.339363 4.264352 23 O 3.687764 4.106594 3.310787 3.482832 3.311048 6 7 8 9 10 6 H 0.000000 7 C 2.185189 0.000000 8 H 2.504220 1.103086 0.000000 9 C 3.472491 1.492628 2.212495 0.000000 10 H 4.314753 2.145549 2.501538 1.122861 0.000000 11 H 3.804782 2.133660 2.594343 1.125031 1.801527 12 C 3.986945 2.517849 3.512147 1.523239 2.177795 13 H 4.937604 3.282651 4.174362 2.177803 2.285921 14 H 4.491542 3.265251 4.217523 2.171324 2.902267 15 C 3.362279 2.088876 2.521755 2.700407 2.707782 16 H 4.094755 2.401649 2.524901 2.702374 2.271010 17 C 3.863006 2.870058 3.656412 3.078516 3.257373 18 H 4.847645 3.602330 4.406913 3.371718 3.355298 19 C 3.105202 2.798964 2.952287 3.895682 4.048662 20 C 3.922858 3.739854 4.455146 4.318219 4.647360 21 O 3.338779 3.350200 3.109631 4.626084 4.731670 22 O 4.726380 4.817114 5.598899 5.306567 5.703233 23 O 3.483357 3.688080 4.107214 4.676940 4.986774 11 12 13 14 15 11 H 0.000000 12 C 2.171309 0.000000 13 H 2.901633 1.122851 0.000000 14 H 2.264200 1.125035 1.801545 0.000000 15 C 3.763030 3.079182 3.259180 4.172912 0.000000 16 H 3.704715 3.372794 3.357661 4.447424 1.095079 17 C 4.172503 2.700672 2.708947 3.763334 1.435363 18 H 4.446459 2.702455 2.271904 3.705246 2.243542 19 C 4.839453 4.318585 4.648872 5.346057 1.490466 20 C 5.346168 3.895802 4.049453 4.839454 2.343715 21 O 5.433396 5.306858 5.704789 6.290361 2.501319 22 O 6.290708 4.626130 4.732055 5.433436 3.553439 23 O 5.647779 4.677109 4.987860 5.647542 2.368378 16 17 18 19 20 16 H 0.000000 17 C 2.243559 0.000000 18 H 2.671325 1.095081 0.000000 19 C 2.244607 2.343715 3.335728 0.000000 20 C 3.335656 1.490469 2.244626 2.279219 0.000000 21 O 2.931225 3.553439 4.521966 1.221227 3.406885 22 O 4.521851 2.501320 2.931185 3.406887 1.221228 23 O 3.331246 2.368377 3.331312 1.408504 1.408501 21 22 23 21 O 0.000000 22 O 4.438133 0.000000 23 O 2.233969 2.233973 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617191 0.8622177 0.6530771 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 469.0022228873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= -0.000057 0.000000 -0.000071 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) = -0.550969766103E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=9.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015491156 0.004685025 -0.016334096 2 1 -0.000161963 0.000180135 -0.000039696 3 6 -0.001433761 0.004609629 0.003671073 4 1 0.001303962 -0.000266600 0.000510169 5 6 -0.001431728 -0.004611210 0.003668886 6 1 0.001303908 0.000266185 0.000509409 7 6 -0.015493245 -0.004692138 -0.016339647 8 1 -0.000163955 -0.000180446 -0.000040155 9 6 0.000785685 0.000100489 0.000085756 10 1 0.000420527 -0.000083761 -0.000052254 11 1 -0.000249978 0.000133178 0.000407904 12 6 0.000765939 -0.000091268 0.000086334 13 1 0.000414058 0.000084452 -0.000052366 14 1 -0.000250471 -0.000133559 0.000404140 15 6 0.015147949 0.008509531 0.014274934 16 1 -0.001644869 -0.000964020 -0.000957482 17 6 0.015143847 -0.008510407 0.014270022 18 1 -0.001645313 0.000963851 -0.000958315 19 6 0.001109318 0.000096005 -0.000122115 20 6 0.001108986 -0.000096082 -0.000127196 21 8 -0.000391946 -0.000511976 -0.000294746 22 8 -0.000387466 0.000513343 -0.000289777 23 8 0.001241670 -0.000000358 -0.002280778 ------------------------------------------------------------------- Cartesian Forces: Max 0.016339647 RMS 0.005605388 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 = 0.000006852 at pt 13 Maximum DWI gradient std dev = 0.015252996 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51765 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347506 -1.345618 0.245610 2 1 0 1.228701 -2.440698 0.178492 3 6 0 0.924536 -0.685100 1.434075 4 1 0 0.466883 -1.262403 2.251009 5 6 0 0.924754 0.685849 1.433785 6 1 0 0.467346 1.263644 2.250510 7 6 0 1.347780 1.345729 0.244994 8 1 0 1.229305 2.440818 0.177442 9 6 0 2.485431 0.761409 -0.527531 10 1 0 2.446025 1.141281 -1.583635 11 1 0 3.451388 1.133591 -0.088520 12 6 0 2.485646 -0.761955 -0.526690 13 1 0 2.447242 -1.143022 -1.582391 14 1 0 3.451309 -1.133392 -0.086393 15 6 0 -0.158741 0.724390 -1.001657 16 1 0 0.179113 1.327867 -1.852049 17 6 0 -0.158650 -0.724460 -1.001513 18 1 0 0.179446 -1.328037 -1.851736 19 6 0 -1.381888 1.139599 -0.255260 20 6 0 -1.381887 -1.139669 -0.255256 21 8 0 -1.868174 2.218730 0.046086 22 8 0 -1.868288 -2.218802 0.045899 23 8 0 -2.070525 -0.000036 0.202964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103549 0.000000 3 C 1.423951 2.179709 0.000000 4 H 2.191814 2.502813 1.100048 0.000000 5 C 2.391096 3.382816 1.370950 2.161756 0.000000 6 H 3.406252 4.312200 2.161757 2.526047 1.100049 7 C 2.691347 3.788882 2.391091 3.406234 1.423944 8 H 3.788894 4.881516 3.382806 4.312171 2.179694 9 C 2.516383 3.511599 2.894249 3.986306 2.507624 10 H 3.276820 4.173433 3.841506 4.939554 3.409766 11 H 3.268706 4.217485 3.465677 4.485695 2.983583 12 C 1.494146 2.212548 2.507503 3.470082 2.894129 13 H 2.142907 2.503900 3.409897 4.316368 3.841882 14 H 2.140387 2.592142 2.982846 3.793006 3.464688 15 C 2.847698 3.651784 3.015451 3.862459 2.665863 16 H 3.593443 4.407586 3.925087 4.860802 3.429996 17 C 2.051745 2.502524 2.665883 3.355529 3.015529 18 H 2.400736 2.541805 3.430027 4.113325 3.925032 19 C 3.725153 4.452173 3.391604 3.933059 2.894713 20 C 2.782600 2.948895 2.894833 3.116789 3.392046 21 O 4.804683 5.596287 4.261217 4.736292 3.475036 22 O 3.338213 3.107758 3.475506 3.351153 4.261961 23 O 3.673601 4.103940 3.309885 3.496641 3.310145 6 7 8 9 10 6 H 0.000000 7 C 2.191802 0.000000 8 H 2.502785 1.103549 0.000000 9 C 3.470219 1.494146 2.212522 0.000000 10 H 4.316342 2.142854 2.504116 1.123037 0.000000 11 H 3.793743 2.140421 2.591763 1.124422 1.801717 12 C 3.986155 2.516460 3.511688 1.523365 2.177386 13 H 4.939956 3.277504 4.174242 2.177394 2.284304 14 H 4.484522 3.268133 4.216858 2.172049 2.902838 15 C 3.355499 2.051781 2.502613 2.686598 2.701351 16 H 4.113173 2.400768 2.541731 2.719250 2.290360 17 C 3.862652 2.847594 3.651758 3.069793 3.256407 18 H 4.860876 3.593091 4.407271 3.381844 3.362557 19 C 3.116719 2.782774 2.949361 3.895294 4.051852 20 C 3.933756 3.725390 4.452577 4.317913 4.649756 21 O 3.350571 3.338271 3.108207 4.626737 4.735947 22 O 4.737396 4.805060 5.596824 5.307103 5.706035 23 O 3.497159 3.673915 4.104546 4.676553 4.989365 11 12 13 14 15 11 H 0.000000 12 C 2.172038 0.000000 13 H 2.902228 1.123028 0.000000 14 H 2.266984 1.124426 1.801737 0.000000 15 C 3.746238 3.070439 3.258163 4.161914 0.000000 16 H 3.722306 3.382902 3.364880 4.458992 1.096127 17 C 4.161525 2.686850 2.702460 3.746529 1.448849 18 H 4.458043 2.719329 2.291217 3.722823 2.247100 19 C 4.836156 4.318264 4.651223 5.343670 1.491844 20 C 5.343787 3.895401 4.052595 4.836149 2.351152 21 O 5.430782 5.307382 5.707550 6.288973 2.500596 22 O 6.289321 4.626770 4.736289 5.430813 3.561222 23 O 5.644608 4.676709 4.990404 5.644367 2.372936 16 17 18 19 20 16 H 0.000000 17 C 2.247118 0.000000 18 H 2.655904 1.096127 0.000000 19 C 2.240961 2.351153 3.328022 0.000000 20 C 3.327943 1.491846 2.240980 2.279269 0.000000 21 O 2.930518 3.561221 4.513760 1.221395 3.406777 22 O 4.513637 2.500598 2.930477 3.406778 1.221396 23 O 3.323744 2.372934 3.323815 1.408175 1.408174 21 22 23 21 O 0.000000 22 O 4.437531 0.000000 23 O 2.233490 2.233493 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636663 0.8642768 0.6541068 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 469.1991806287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.594701442228E-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=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.80D-05 Max=4.26D-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 -0.022446508 0.006980552 -0.022920381 2 1 -0.000246415 0.000267137 -0.000094972 3 6 -0.001860822 0.005474284 0.004521020 4 1 0.001912032 -0.000421718 0.000743639 5 6 -0.001859794 -0.005474941 0.004518896 6 1 0.001911680 0.000421412 0.000742402 7 6 -0.022452001 -0.006987102 -0.022922042 8 1 -0.000247800 -0.000267546 -0.000095633 9 6 0.000874685 0.000109315 0.000081161 10 1 0.000639550 -0.000122615 -0.000079379 11 1 -0.000409831 0.000214551 0.000640303 12 6 0.000855541 -0.000102127 0.000079380 13 1 0.000634104 0.000123638 -0.000079296 14 1 -0.000411181 -0.000215072 0.000636838 15 6 0.021651741 0.011252624 0.020499573 16 1 -0.002138236 -0.001316607 -0.001265136 17 6 0.021646479 -0.011251948 0.020498446 18 1 -0.002138273 0.001315489 -0.001266163 19 6 0.001773191 0.000109835 0.000141296 20 6 0.001771636 -0.000109914 0.000135880 21 8 -0.000609272 -0.000790011 -0.000506495 22 8 -0.000604938 0.000791027 -0.000501691 23 8 0.001754432 -0.000000264 -0.003507646 ------------------------------------------------------------------- Cartesian Forces: Max 0.022922042 RMS 0.007937900 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 = 0.000009288 at pt 28 Maximum DWI gradient std dev = 0.008994687 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77644 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334370 -1.341489 0.232323 2 1 0 1.226843 -2.439022 0.177607 3 6 0 0.923501 -0.682032 1.436529 4 1 0 0.480175 -1.265597 2.256407 5 6 0 0.923720 0.682781 1.436238 6 1 0 0.480636 1.266835 2.255899 7 6 0 1.334640 1.341597 0.231707 8 1 0 1.227439 2.439140 0.176552 9 6 0 2.485845 0.761459 -0.527494 10 1 0 2.450585 1.140463 -1.584203 11 1 0 3.448365 1.135162 -0.083822 12 6 0 2.486051 -0.762002 -0.526655 13 1 0 2.451770 -1.142198 -1.582958 14 1 0 3.448276 -1.134966 -0.081716 15 6 0 -0.146167 0.730672 -0.989586 16 1 0 0.165460 1.319665 -1.861487 17 6 0 -0.146079 -0.730741 -0.989441 18 1 0 0.165794 -1.319843 -1.861180 19 6 0 -1.380777 1.139642 -0.255073 20 6 0 -1.380776 -1.139712 -0.255072 21 8 0 -1.868451 2.218374 0.045841 22 8 0 -1.868563 -2.218445 0.045656 23 8 0 -2.069763 -0.000036 0.201367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104144 0.000000 3 C 1.433112 2.182640 0.000000 4 H 2.198255 2.501170 1.099675 0.000000 5 C 2.390756 3.379600 1.364813 2.159996 0.000000 6 H 3.409851 4.313874 2.159996 2.532432 1.099676 7 C 2.683086 3.782543 2.390754 3.409836 1.433105 8 H 3.782553 4.878163 3.379591 4.313846 2.182624 9 C 2.515077 3.510746 2.895164 3.985194 2.510512 10 H 3.271971 4.173037 3.844255 4.941854 3.415239 11 H 3.271501 4.216432 3.462455 4.477774 2.981453 12 C 1.496068 2.212235 2.510388 3.467358 2.895035 13 H 2.140921 2.506350 3.415357 4.317770 3.844611 14 H 2.147061 2.588933 2.980722 3.780675 3.461470 15 C 2.824695 3.646156 3.004323 3.861847 2.651711 16 H 3.582197 4.405924 3.931708 4.872338 3.443192 17 C 2.014311 2.482970 2.651737 3.348700 3.004403 18 H 2.397664 2.556372 3.443227 4.129927 3.931656 19 C 3.710201 4.449015 3.389648 3.944090 2.894816 20 C 2.765915 2.945352 2.894941 3.128341 3.390091 21 O 4.792230 5.593706 4.259268 4.747704 3.476703 22 O 3.326061 3.106059 3.477171 3.363319 4.260009 23 O 3.659041 4.100833 3.309136 3.510986 3.309394 6 7 8 9 10 6 H 0.000000 7 C 2.198242 0.000000 8 H 2.501139 1.104145 0.000000 9 C 3.467499 1.496068 2.212212 0.000000 10 H 4.317761 2.140868 2.506573 1.123174 0.000000 11 H 3.781408 2.147092 2.588565 1.123807 1.801869 12 C 3.985032 2.515151 3.510829 1.523462 2.176934 13 H 4.942230 3.272648 4.173829 2.176942 2.282662 14 H 4.476604 3.270940 4.215810 2.172883 2.903520 15 C 3.348660 2.014342 2.483049 2.672445 2.695296 16 H 4.129770 2.397691 2.556292 2.734103 2.308852 17 C 3.862036 2.824592 3.646127 3.060569 3.255429 18 H 4.872409 3.581849 4.405610 3.390159 3.368991 19 C 3.128261 2.766086 2.945808 3.894612 4.055358 20 C 3.944782 3.710436 4.449412 4.317341 4.652432 21 O 3.362736 3.326121 3.106502 4.627225 4.740571 22 O 4.748799 4.792602 5.594235 5.307467 5.709094 23 O 3.511496 3.659353 4.101431 4.675969 4.992249 11 12 13 14 15 11 H 0.000000 12 C 2.172874 0.000000 13 H 2.902925 1.123165 0.000000 14 H 2.270129 1.123810 1.801889 0.000000 15 C 3.728897 3.061201 3.257147 4.150283 0.000000 16 H 3.737860 3.391203 3.371285 4.468745 1.097377 17 C 4.149912 2.672687 2.696364 3.729176 1.461414 18 H 4.467809 2.734179 2.309687 3.738363 2.249802 19 C 4.832179 4.317680 4.653868 5.340753 1.493663 20 C 5.340878 3.894711 4.056070 4.832165 2.358412 21 O 5.427586 5.307738 5.710581 6.287189 2.500326 22 O 6.287541 4.627249 4.740883 5.427608 3.568707 23 O 5.640899 4.676115 4.993257 5.640652 2.377504 16 17 18 19 20 16 H 0.000000 17 C 2.249820 0.000000 18 H 2.639509 1.097376 0.000000 19 C 2.236923 2.358412 3.319718 0.000000 20 C 3.319631 1.493664 2.236942 2.279354 0.000000 21 O 2.929568 3.568705 4.504871 1.221490 3.406628 22 O 4.504739 2.500328 2.929525 3.406629 1.221491 23 O 3.315600 2.377502 3.315676 1.407801 1.407800 21 22 23 21 O 0.000000 22 O 4.436819 0.000000 23 O 2.232948 2.232950 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2657969 0.8664543 0.6551802 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 469.4224330065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= -0.000012 0.000000 0.000000 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) = -0.651519399033E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.89D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.59D-05 Max=3.89D-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 -0.028114819 0.008997152 -0.027734136 2 1 -0.000359021 0.000373984 -0.000193186 3 6 -0.002039750 0.005395272 0.004586833 4 1 0.002425146 -0.000549974 0.000893373 5 6 -0.002039590 -0.005395473 0.004584970 6 1 0.002424577 0.000549611 0.000891984 7 6 -0.028122453 -0.009003566 -0.027733237 8 1 -0.000360222 -0.000374351 -0.000193826 9 6 0.000655951 0.000097242 0.000023966 10 1 0.000849401 -0.000145640 -0.000096218 11 1 -0.000599076 0.000292238 0.000881744 12 6 0.000636829 -0.000090955 0.000021243 13 1 0.000844274 0.000146621 -0.000096026 14 1 -0.000600783 -0.000292720 0.000878426 15 6 0.026747325 0.012735398 0.025410740 16 1 -0.002357510 -0.001611613 -0.001289905 17 6 0.026741474 -0.012734216 0.025411864 18 1 -0.002357402 0.001610157 -0.001290803 19 6 0.002533518 0.000126868 0.000673802 20 6 0.002530995 -0.000126769 0.000668276 21 8 -0.000798951 -0.001091509 -0.000786072 22 8 -0.000794708 0.001092362 -0.000781473 23 8 0.002154795 -0.000000120 -0.004732338 ------------------------------------------------------------------- Cartesian Forces: Max 0.028122453 RMS 0.009721682 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 = 0.006000205 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.03523 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320898 -1.337122 0.219201 2 1 0 1.224586 -2.436947 0.176244 3 6 0 0.922589 -0.679631 1.438498 4 1 0 0.493988 -1.268912 2.261573 5 6 0 0.922807 0.680380 1.438206 6 1 0 0.494445 1.270148 2.261058 7 6 0 1.321164 1.337227 0.218586 8 1 0 1.225176 2.437063 0.175186 9 6 0 2.486043 0.761494 -0.527500 10 1 0 2.455558 1.139685 -1.584753 11 1 0 3.444725 1.136894 -0.078528 12 6 0 2.486240 -0.762034 -0.526662 13 1 0 2.456716 -1.141414 -1.583506 14 1 0 3.444626 -1.136700 -0.076439 15 6 0 -0.133448 0.736453 -0.977369 16 1 0 0.153191 1.311146 -1.868917 17 6 0 -0.133363 -0.736522 -0.977224 18 1 0 0.153526 -1.311333 -1.868614 19 6 0 -1.379474 1.139693 -0.254630 20 6 0 -1.379475 -1.139763 -0.254632 21 8 0 -1.868744 2.217964 0.045528 22 8 0 -1.868855 -2.218036 0.045345 23 8 0 -2.068995 -0.000036 0.199600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104869 0.000000 3 C 1.441398 2.184639 0.000000 4 H 2.204476 2.499335 1.099273 0.000000 5 C 2.390557 3.376588 1.360011 2.159064 0.000000 6 H 3.413218 4.315334 2.159062 2.539060 1.099275 7 C 2.674349 3.775647 2.390557 3.413206 1.441391 8 H 3.775655 4.874010 3.376580 4.315309 2.184623 9 C 2.513825 3.509495 2.895924 3.983686 2.512824 10 H 3.267457 4.172373 3.847070 4.944018 3.420317 11 H 3.274148 4.215005 3.458656 4.468872 2.978079 12 C 1.498353 2.211601 2.512697 3.464137 2.895788 13 H 2.139659 2.508639 3.420424 4.318934 3.847409 14 H 2.153554 2.585163 2.977351 3.766968 3.457673 15 C 2.801182 3.639444 2.992812 3.860817 2.637011 16 H 3.568908 4.402133 3.936263 4.881986 3.453584 17 C 1.976621 2.462917 2.637041 3.341678 2.992893 18 H 2.392153 2.568194 3.453621 4.144413 3.936213 19 C 3.694744 4.445125 3.387642 3.955061 2.894333 20 C 2.748723 2.940999 2.894461 3.139718 3.388086 21 O 4.779395 5.590525 4.257694 4.759376 3.477999 22 O 3.313722 3.103938 3.478466 3.375726 4.258433 23 O 3.644112 4.097164 3.308518 3.525714 3.308775 6 7 8 9 10 6 H 0.000000 7 C 2.204462 0.000000 8 H 2.499303 1.104869 0.000000 9 C 3.464281 1.498351 2.211580 0.000000 10 H 4.318940 2.139604 2.508868 1.123273 0.000000 11 H 3.767701 2.153583 2.584804 1.123197 1.801991 12 C 3.983515 2.513900 3.509572 1.523528 2.176472 13 H 4.944372 3.268130 4.173151 2.176481 2.281099 14 H 4.467704 3.273599 4.214387 2.173817 2.904340 15 C 3.341630 1.976648 2.462989 2.657959 2.689696 16 H 4.144252 2.392177 2.568112 2.746583 2.326165 17 C 3.861002 2.801080 3.639412 3.050835 3.254498 18 H 4.882055 3.568564 4.401820 3.396444 3.374525 19 C 3.139630 2.748891 2.941447 3.893548 4.059150 20 C 3.955748 3.694978 4.445518 4.316418 4.655382 21 O 3.375143 3.313783 3.104376 4.627508 4.745534 22 O 4.760462 4.779762 5.591048 5.307625 5.712447 23 O 3.526216 3.644422 4.097756 4.675144 4.995444 11 12 13 14 15 11 H 0.000000 12 C 2.173809 0.000000 13 H 2.903758 1.123264 0.000000 14 H 2.273595 1.123201 1.802010 0.000000 15 C 3.711010 3.051453 3.256185 4.137994 0.000000 16 H 3.751007 3.397476 3.376794 4.476436 1.098768 17 C 4.137639 2.658191 2.690730 3.711276 1.472975 18 H 4.475513 2.746656 2.326982 3.751497 2.251688 19 C 4.827413 4.316748 4.656793 5.337196 1.495839 20 C 5.337329 3.893639 4.059836 4.827392 2.365400 21 O 5.423749 5.307888 5.713911 6.284946 2.500489 22 O 6.285302 4.627524 4.745822 5.423762 3.575833 23 O 5.636584 4.675282 4.996426 5.636331 2.382019 16 17 18 19 20 16 H 0.000000 17 C 2.251705 0.000000 18 H 2.622479 1.098767 0.000000 19 C 2.232573 2.365400 3.310976 0.000000 20 C 3.310882 1.495840 2.232592 2.279456 0.000000 21 O 2.928419 3.575829 4.495492 1.221535 3.406437 22 O 4.495352 2.500491 2.928373 3.406438 1.221536 23 O 3.306973 2.382015 3.307054 1.407390 1.407388 21 22 23 21 O 0.000000 22 O 4.436000 0.000000 23 O 2.232345 2.232347 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681422 0.8687686 0.6563065 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 469.6755936740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.718179618370E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=4.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.86D-07 Max=1.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.51D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032663079 0.010749781 -0.031144326 2 1 -0.000497019 0.000489581 -0.000323207 3 6 -0.002033011 0.004817405 0.004094796 4 1 0.002842054 -0.000650030 0.000966390 5 6 -0.002033453 -0.004817501 0.004093024 6 1 0.002841364 0.000649578 0.000964950 7 6 -0.032672472 -0.010756096 -0.031141507 8 1 -0.000498152 -0.000489927 -0.000323780 9 6 0.000190074 0.000072794 -0.000066677 10 1 0.001043838 -0.000151768 -0.000102595 11 1 -0.000805940 0.000361157 0.001122951 12 6 0.000170858 -0.000066987 -0.000069979 13 1 0.001038818 0.000152684 -0.000102244 14 1 -0.000807913 -0.000361519 0.001119660 15 6 0.030635999 0.013287443 0.029271620 16 1 -0.002354837 -0.001834873 -0.001119579 17 6 0.030629735 -0.013286096 0.029274385 18 1 -0.002354666 0.001833230 -0.001120389 19 6 0.003381878 0.000137662 0.001377368 20 6 0.003378565 -0.000137378 0.001371875 21 8 -0.000953639 -0.001396018 -0.001113394 22 8 -0.000949459 0.001396820 -0.001109032 23 8 0.002470458 0.000000058 -0.005920311 ------------------------------------------------------------------- Cartesian Forces: Max 0.032672472 RMS 0.011072878 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 = 0.000006153 at pt 45 Maximum DWI gradient std dev = 0.004343550 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.29402 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307145 -1.332540 0.206259 2 1 0 1.221864 -2.434499 0.174363 3 6 0 0.921799 -0.677774 1.439992 4 1 0 0.508197 -1.272302 2.266404 5 6 0 0.922017 0.678523 1.439699 6 1 0 0.508651 1.273537 2.265882 7 6 0 1.307408 1.332642 0.205645 8 1 0 1.222448 2.434613 0.173303 9 6 0 2.485998 0.761514 -0.527544 10 1 0 2.460914 1.138990 -1.585259 11 1 0 3.440452 1.138755 -0.072635 12 6 0 2.486188 -0.762052 -0.526708 13 1 0 2.462048 -1.140715 -1.584010 14 1 0 3.440343 -1.138562 -0.070562 15 6 0 -0.120644 0.741748 -0.965016 16 1 0 0.142497 1.302480 -1.874355 17 6 0 -0.120562 -0.741817 -0.964869 18 1 0 0.142833 -1.302674 -1.874055 19 6 0 -1.377953 1.139745 -0.253929 20 6 0 -1.377955 -1.139815 -0.253933 21 8 0 -1.869047 2.217504 0.045144 22 8 0 -1.869156 -2.217575 0.044962 23 8 0 -2.068218 -0.000036 0.197663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105714 0.000000 3 C 1.448899 2.185849 0.000000 4 H 2.210462 2.497330 1.098857 0.000000 5 C 2.390414 3.373706 1.356298 2.158798 0.000000 6 H 3.416325 4.316555 2.158796 2.545839 1.098858 7 C 2.665183 3.768242 2.390415 3.416314 1.448892 8 H 3.768249 4.869112 3.373699 4.316532 2.185834 9 C 2.512614 3.507878 2.896458 3.981740 2.514552 10 H 3.263308 4.171490 3.849890 4.945982 3.424997 11 H 3.276595 4.213227 3.454190 4.458970 2.973463 12 C 1.500945 2.210677 2.514423 3.460386 2.896316 13 H 2.139079 2.510739 3.425094 4.319784 3.850214 14 H 2.159812 2.580908 2.972737 3.751903 3.453210 15 C 2.777254 3.631674 2.980905 3.859263 2.621792 16 H 3.553686 4.396281 3.938732 4.889695 3.461203 17 C 1.938773 2.442361 2.621826 3.334347 2.980987 18 H 2.384160 2.577082 3.461242 4.156659 3.938685 19 C 3.678820 4.440462 3.385499 3.965805 2.893262 20 C 2.731059 2.935763 2.893395 3.150749 3.385944 21 O 4.766232 5.586730 4.256414 4.771167 3.478977 22 O 3.301241 3.101323 3.479444 3.388238 4.257150 23 O 3.628873 4.092895 3.308007 3.540658 3.308263 6 7 8 9 10 6 H 0.000000 7 C 2.210448 0.000000 8 H 2.497297 1.105714 0.000000 9 C 3.460534 1.500943 2.210657 0.000000 10 H 4.319805 2.139022 2.510971 1.123333 0.000000 11 H 3.752636 2.159840 2.580556 1.122601 1.802089 12 C 3.981561 2.512690 3.507951 1.523567 2.176035 13 H 4.946315 3.263979 4.172257 2.176045 2.279705 14 H 4.457803 3.276058 4.212613 2.174833 2.905311 15 C 3.334293 1.938797 2.442428 2.643172 2.684575 16 H 4.156497 2.384182 2.576999 2.756545 2.342085 17 C 3.859444 2.777153 3.631641 3.040627 3.253665 18 H 4.889761 3.553348 4.395971 3.400645 3.379146 19 C 3.150654 2.731223 2.936205 3.892049 4.063169 20 C 3.966486 3.679053 4.440852 4.315096 4.658573 21 O 3.387654 3.301303 3.101758 4.627558 4.750786 22 O 4.772244 4.766594 5.587248 5.307552 5.716087 23 O 3.541153 3.629179 4.093482 4.674053 4.998923 11 12 13 14 15 11 H 0.000000 12 C 2.174826 0.000000 13 H 2.904739 1.123324 0.000000 14 H 2.277318 1.122604 1.802107 0.000000 15 C 3.692609 3.041234 3.255322 4.125075 0.000000 16 H 3.761583 3.401666 3.381393 4.481980 1.100255 17 C 4.124736 2.643395 2.685578 3.692863 1.483565 18 H 4.481069 2.756615 2.342886 3.762059 2.252873 19 C 4.821814 4.315417 4.659960 5.332943 1.498290 20 C 5.333085 3.892135 4.063832 4.821787 2.372077 21 O 5.419257 5.307809 5.717531 6.282212 2.501037 22 O 6.282572 4.627567 4.751054 5.419262 3.582589 23 O 5.631638 4.674184 4.999882 5.631379 2.386443 16 17 18 19 20 16 H 0.000000 17 C 2.252890 0.000000 18 H 2.605154 1.100254 0.000000 19 C 2.228011 2.372076 3.301971 0.000000 20 C 3.301870 1.498289 2.228030 2.279560 0.000000 21 O 2.927124 3.582584 4.485827 1.221549 3.406201 22 O 4.485679 2.501040 2.927076 3.406202 1.221550 23 O 3.298040 2.386437 3.298125 1.406947 1.406946 21 22 23 21 O 0.000000 22 O 4.435079 0.000000 23 O 2.231684 2.231686 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707097 0.8712249 0.6574891 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 469.9596561342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.792314497456E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-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 -0.036316489 0.012250673 -0.033577671 2 1 -0.000648869 0.000602596 -0.000468388 3 6 -0.001913580 0.004088950 0.003292398 4 1 0.003176035 -0.000725741 0.000978614 5 6 -0.001914459 -0.004089156 0.003290632 6 1 0.003175289 0.000725191 0.000977180 7 6 -0.036327386 -0.012256941 -0.033573414 8 1 -0.000649994 -0.000602938 -0.000468885 9 6 -0.000443978 0.000042999 -0.000168858 10 1 0.001218199 -0.000142977 -0.000099083 11 1 -0.001019187 0.000418599 0.001355076 12 6 -0.000463312 -0.000037409 -0.000172598 13 1 0.001213183 0.000143846 -0.000098559 14 1 -0.001021370 -0.000418800 0.001351733 15 6 0.033593250 0.013298093 0.032359213 16 1 -0.002201644 -0.001990762 -0.000841801 17 6 0.033586650 -0.013296784 0.032363212 18 1 -0.002201456 0.001989028 -0.000842541 19 6 0.004282196 0.000137305 0.002165082 20 6 0.004278228 -0.000136840 0.002159716 21 8 -0.001068731 -0.001689024 -0.001468469 22 8 -0.001064611 0.001689841 -0.001464348 23 8 0.002732036 0.000000251 -0.007048242 ------------------------------------------------------------------- Cartesian Forces: Max 0.036327386 RMS 0.012116509 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 = 0.003250614 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.55282 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293174 -1.327778 0.193495 2 1 0 1.218664 -2.431725 0.171975 3 6 0 0.921125 -0.676341 1.441044 4 1 0 0.522697 -1.275732 2.270826 5 6 0 0.921343 0.677090 1.440751 6 1 0 0.523147 1.276964 2.270297 7 6 0 1.293432 1.327878 0.192883 8 1 0 1.219243 2.431838 0.170913 9 6 0 2.485702 0.761522 -0.527624 10 1 0 2.466604 1.138410 -1.585699 11 1 0 3.435554 1.140709 -0.066177 12 6 0 2.485884 -0.762058 -0.526789 13 1 0 2.467716 -1.140132 -1.584447 14 1 0 3.435435 -1.140517 -0.064119 15 6 0 -0.107810 0.746606 -0.952539 16 1 0 0.133428 1.293801 -1.877939 17 6 0 -0.107730 -0.746674 -0.952391 18 1 0 0.133765 -1.294003 -1.877642 19 6 0 -1.376207 1.139793 -0.252981 20 6 0 -1.376211 -1.139863 -0.252987 21 8 0 -1.869354 2.216998 0.044687 22 8 0 -1.869462 -2.217069 0.044506 23 8 0 -2.067429 -0.000036 0.195564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106669 0.000000 3 C 1.455737 2.186422 0.000000 4 H 2.216223 2.495168 1.098432 0.000000 5 C 2.390272 3.370893 1.353431 2.159040 0.000000 6 H 3.419171 4.317531 2.159038 2.552696 1.098433 7 C 2.655655 3.760405 2.390274 3.419161 1.455730 8 H 3.760410 4.863563 3.370887 4.317509 2.186407 9 C 2.511436 3.505946 2.896723 3.979336 2.515720 10 H 3.259532 4.170448 3.852661 4.947690 3.429292 11 H 3.278818 4.211129 3.449020 4.448090 2.967665 12 C 1.503796 2.209504 2.515588 3.456098 2.896575 13 H 2.139121 2.512641 3.429379 4.320256 3.852971 14 H 2.165806 2.576245 2.966940 3.735545 3.448042 15 C 2.753038 3.622962 2.968623 3.857132 2.606113 16 H 3.536739 4.388557 3.939235 4.895536 3.466243 17 C 1.900860 2.421347 2.606150 3.326630 2.968707 18 H 2.373811 2.583089 3.466283 4.166700 3.939190 19 C 3.662492 4.435052 3.383164 3.976204 2.891636 20 C 2.712983 2.929655 2.891772 3.161320 3.383610 21 O 4.752806 5.582355 4.255349 4.782966 3.479698 22 O 3.288663 3.098201 3.480164 3.400741 4.256083 23 O 3.613386 4.088041 3.307577 3.555680 3.307831 6 7 8 9 10 6 H 0.000000 7 C 2.216209 0.000000 8 H 2.495135 1.106668 0.000000 9 C 3.456250 1.503793 2.209485 0.000000 10 H 4.320292 2.139061 2.512877 1.123357 0.000000 11 H 3.736280 2.165832 2.575900 1.122023 1.802170 12 C 3.979150 2.511513 3.506015 1.523581 2.175647 13 H 4.948005 3.260201 4.171204 2.175658 2.278543 14 H 4.446924 3.278292 4.210519 2.175910 2.906432 15 C 3.326569 1.900881 2.421409 2.628132 2.679926 16 H 4.166536 2.373831 2.583005 2.764030 2.356535 17 C 3.857309 2.752938 3.622928 3.030011 3.252970 18 H 4.895599 3.536405 4.388249 3.402843 3.382898 19 C 3.161218 2.713143 2.930090 3.890097 4.067350 20 C 3.976880 3.662723 4.435439 4.313358 4.661960 21 O 3.400157 3.288725 3.098632 4.627360 4.756263 22 O 4.784035 4.753164 5.582868 5.307239 5.719989 23 O 3.556168 3.613689 4.088622 4.672684 5.002640 11 12 13 14 15 11 H 0.000000 12 C 2.175905 0.000000 13 H 2.905872 1.123348 0.000000 14 H 2.281227 1.122026 1.802187 0.000000 15 C 3.673742 3.030606 3.254599 4.111582 0.000000 16 H 3.769609 3.403852 3.385124 4.485432 1.101809 17 C 4.111259 2.628346 2.680900 3.673984 1.493279 18 H 4.484534 2.764097 2.357322 3.770073 2.253499 19 C 4.815386 4.313671 4.663325 5.327982 1.500937 20 C 5.328132 3.890177 4.067992 4.815352 2.378440 21 O 5.414124 5.307490 5.721413 6.278976 2.501910 22 O 6.279341 4.627361 4.756510 5.414121 3.588995 23 O 5.626067 4.672807 5.003578 5.625802 2.390758 16 17 18 19 20 16 H 0.000000 17 C 2.253516 0.000000 18 H 2.587804 1.101807 0.000000 19 C 2.223332 2.378438 3.292857 0.000000 20 C 3.292749 1.500936 2.223351 2.279656 0.000000 21 O 2.925734 3.588988 4.476043 1.221544 3.405923 22 O 4.475888 2.501912 2.925683 3.405924 1.221545 23 O 3.288951 2.390751 3.289041 1.406482 1.406480 21 22 23 21 O 0.000000 22 O 4.434067 0.000000 23 O 2.230972 2.230974 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2734886 0.8738189 0.6587265 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 470.2736783517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.872240794841E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=4.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039218917 0.013498060 -0.035305087 2 1 -0.000803267 0.000705498 -0.000614803 3 6 -0.001730725 0.003386194 0.002352371 4 1 0.003441772 -0.000782033 0.000945689 5 6 -0.001731936 -0.003386629 0.002350588 6 1 0.003441007 0.000781386 0.000944291 7 6 -0.039231140 -0.013504353 -0.035299800 8 1 -0.000804417 -0.000705849 -0.000615228 9 6 -0.001178736 0.000012036 -0.000268203 10 1 0.001370065 -0.000122446 -0.000086672 11 1 -0.001230725 0.000463972 0.001571958 12 6 -0.001198180 -0.000006482 -0.000272336 13 1 0.001364996 0.000123297 -0.000085984 14 1 -0.001233069 -0.000463996 0.001568518 15 6 0.035801983 0.013028054 0.034835839 16 1 -0.001959836 -0.002091426 -0.000519106 17 6 0.035795078 -0.013026902 0.034840776 18 1 -0.001959660 0.002089658 -0.000519779 19 6 0.005193743 0.000126840 0.002976223 20 6 0.005189249 -0.000126215 0.002971038 21 8 -0.001142827 -0.001962599 -0.001835566 22 8 -0.001138774 0.001963470 -0.001831687 23 8 0.002964314 0.000000464 -0.008103041 ------------------------------------------------------------------- Cartesian Forces: Max 0.039231140 RMS 0.012926300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003653 at pt 29 Maximum DWI gradient std dev = 0.002482807 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81162 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279042 -1.322873 0.180907 2 1 0 1.215001 -2.428681 0.169121 3 6 0 0.920558 -0.675227 1.441699 4 1 0 0.537422 -1.279180 2.274801 5 6 0 0.920775 0.675976 1.441405 6 1 0 0.537869 1.280409 2.274266 7 6 0 1.279295 1.322971 0.180296 8 1 0 1.215576 2.428792 0.168057 9 6 0 2.485153 0.761519 -0.527733 10 1 0 2.472579 1.137966 -1.586051 11 1 0 3.430052 1.142727 -0.059192 12 6 0 2.485328 -0.762053 -0.526899 13 1 0 2.473670 -1.139684 -1.584797 14 1 0 3.429923 -1.142535 -0.057148 15 6 0 -0.094991 0.751085 -0.939957 16 1 0 0.125922 1.285195 -1.879873 17 6 0 -0.094914 -0.751153 -0.939807 18 1 0 0.126259 -1.285405 -1.879579 19 6 0 -1.374238 1.139835 -0.251801 20 6 0 -1.374243 -1.139905 -0.251808 21 8 0 -1.869659 2.216449 0.044157 22 8 0 -1.869766 -2.216520 0.043977 23 8 0 -2.066623 -0.000036 0.193309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107723 0.000000 3 C 1.462038 2.186493 0.000000 4 H 2.221779 2.492861 1.098003 0.000000 5 C 2.390107 3.368111 1.351203 2.159662 0.000000 6 H 3.421779 4.318274 2.159660 2.559589 1.098005 7 C 2.645845 3.752220 2.390110 3.421771 1.462031 8 H 3.752225 4.857474 3.368105 4.318254 2.186479 9 C 2.510292 3.503751 2.896697 3.976468 2.516366 10 H 3.256133 4.169306 3.855348 4.949102 3.433224 11 H 3.280805 4.208745 3.443136 4.436267 2.960763 12 C 1.506863 2.208127 2.516232 3.451272 2.896545 13 H 2.139720 2.514356 3.433300 4.320302 3.855645 14 H 2.171516 2.571235 2.960039 3.717959 3.442160 15 C 2.728664 3.613454 2.956010 3.854425 2.590040 16 H 3.518312 4.379195 3.937962 4.899660 3.468981 17 C 1.862959 2.399937 2.590081 3.318488 2.956094 18 H 2.361337 2.586428 3.469022 4.174681 3.937919 19 C 3.645828 4.428955 3.380603 3.986200 2.889498 20 C 2.694558 2.922723 2.889638 3.171374 3.381051 21 O 4.739179 5.577453 4.254436 4.794709 3.480213 22 O 3.276026 3.094586 3.480679 3.413171 4.255169 23 O 3.597711 4.082642 3.307206 3.570695 3.307459 6 7 8 9 10 6 H 0.000000 7 C 2.221764 0.000000 8 H 2.492827 1.107723 0.000000 9 C 3.451428 1.506859 2.208110 0.000000 10 H 4.320353 2.139658 2.514595 1.123347 0.000000 11 H 3.718696 2.171542 2.570897 1.121466 1.802242 12 C 3.976276 2.510371 3.503816 1.523572 2.175325 13 H 4.949398 3.256801 4.170051 2.175337 2.277651 14 H 4.435102 3.280289 4.208139 2.177031 2.907703 15 C 3.318422 1.862977 2.399996 2.612887 2.675730 16 H 4.174518 2.361355 2.586345 2.769204 2.369559 17 C 3.854597 2.728566 3.613419 3.019060 3.252449 18 H 4.899719 3.517983 4.378890 3.403199 3.385868 19 C 3.171266 2.694714 2.923153 3.887693 4.071637 20 C 3.986871 3.646058 4.429339 4.311204 4.665506 21 O 3.412587 3.276088 3.095014 4.626907 4.761905 22 O 4.795770 4.739533 5.577962 5.306683 5.724119 23 O 3.571177 3.598012 4.083218 4.671031 5.006549 11 12 13 14 15 11 H 0.000000 12 C 2.177026 0.000000 13 H 2.907153 1.123338 0.000000 14 H 2.285263 1.121469 1.802259 0.000000 15 C 3.654458 3.019644 3.254051 4.097581 0.000000 16 H 3.775243 3.404198 3.388072 4.486939 1.103412 17 C 4.097273 2.613094 2.676676 3.654688 1.502238 18 H 4.486054 2.769268 2.370331 3.775693 2.253693 19 C 4.808150 4.311508 4.666849 5.322318 1.503715 20 C 5.322477 3.887767 4.072259 4.808109 2.384508 21 O 5.408373 5.306929 5.725524 6.275238 2.503042 22 O 6.275608 4.626902 4.762134 5.408362 3.595085 23 O 5.619884 4.671149 5.007467 5.619613 2.394955 16 17 18 19 20 16 H 0.000000 17 C 2.253709 0.000000 18 H 2.570600 1.103410 0.000000 19 C 2.218609 2.384503 3.283739 0.000000 20 C 3.283626 1.503713 2.218629 2.279739 0.000000 21 O 2.924289 3.595075 4.466255 1.221528 3.405605 22 O 4.466092 2.503045 2.924237 3.405606 1.221529 23 O 3.279810 2.394946 3.279904 1.405996 1.405995 21 22 23 21 O 0.000000 22 O 4.432970 0.000000 23 O 2.230212 2.230214 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764584 0.8765418 0.6600154 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 470.6157198780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.956593937856E-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= 52 RMS=1.15D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.92D-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 -0.041399065 0.014465952 -0.036427561 2 1 -0.000951283 0.000792973 -0.000752721 3 6 -0.001510200 0.002771228 0.001378376 4 1 0.003650694 -0.000822990 0.000880178 5 6 -0.001511671 -0.002771950 0.001376572 6 1 0.003649941 0.000822250 0.000878834 7 6 -0.041412432 -0.014472332 -0.036421610 8 1 -0.000952480 -0.000793341 -0.000753085 9 6 -0.001962559 -0.000018127 -0.000356607 10 1 0.001498317 -0.000093284 -0.000066430 11 1 -0.001434631 0.000497625 0.001769552 12 6 -0.001982081 0.000023775 -0.000361123 13 1 0.001493164 0.000094147 -0.000065600 14 1 -0.001437096 -0.000497469 0.001765983 15 6 0.037315928 0.012602704 0.036737074 16 1 -0.001674873 -0.002148923 -0.000191598 17 6 0.037308753 -0.012601800 0.036742700 18 1 -0.001674717 0.002147160 -0.000192215 19 6 0.006079354 0.000109829 0.003771187 20 6 0.006074403 -0.000109045 0.003766229 21 8 -0.001177336 -0.002211884 -0.002202589 22 8 -0.001173355 0.002212827 -0.002198940 23 8 0.003183224 0.000000674 -0.009076607 ------------------------------------------------------------------- Cartesian Forces: Max 0.041412432 RMS 0.013521652 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 = 0.001958285 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.07043 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264796 -1.317866 0.168486 2 1 0 1.210899 -2.425419 0.165843 3 6 0 0.920092 -0.674352 1.442002 4 1 0 0.552367 -1.282643 2.278320 5 6 0 0.920308 0.675101 1.441708 6 1 0 0.552812 1.283868 2.277780 7 6 0 1.265045 1.317961 0.167878 8 1 0 1.211468 2.425529 0.164778 9 6 0 2.484355 0.761506 -0.527865 10 1 0 2.478812 1.137669 -1.586300 11 1 0 3.423954 1.144788 -0.051700 12 6 0 2.484524 -0.762038 -0.527033 13 1 0 2.479882 -1.139384 -1.585042 14 1 0 3.423815 -1.144595 -0.049672 15 6 0 -0.082230 0.755245 -0.927283 16 1 0 0.119841 1.276691 -1.880385 17 6 0 -0.082156 -0.755312 -0.927131 18 1 0 0.120180 -1.276908 -1.880093 19 6 0 -1.372048 1.139870 -0.250400 20 6 0 -1.372055 -1.139939 -0.250409 21 8 0 -1.869957 2.215861 0.043554 22 8 0 -1.870064 -2.215931 0.043375 23 8 0 -2.065791 -0.000036 0.190899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108867 0.000000 3 C 1.467915 2.186181 0.000000 4 H 2.227149 2.490413 1.097573 0.000000 5 C 2.389912 3.365338 1.349453 2.160569 0.000000 6 H 3.424188 4.318816 2.160566 2.566511 1.097574 7 C 2.635827 3.743773 2.389916 3.424181 1.467908 8 H 3.743776 4.850948 3.365332 4.318797 2.186166 9 C 2.509187 3.501345 2.896374 3.973134 2.516530 10 H 3.253116 4.168118 3.857932 4.950190 3.436820 11 H 3.282546 4.206105 3.436531 4.423508 2.952815 12 C 1.510109 2.206589 2.516393 3.445905 2.896218 13 H 2.140829 2.515910 3.436887 4.319884 3.858216 14 H 2.176920 2.565922 2.952092 3.699164 3.435556 15 C 2.704252 3.603295 2.943112 3.851180 2.573640 16 H 3.498645 4.368418 3.935127 4.902253 3.469720 17 C 1.825136 2.378201 2.573683 3.309926 2.943197 18 H 2.347019 2.587392 3.469761 4.180815 3.935085 19 C 3.628894 4.422234 3.377799 3.995793 2.886890 20 C 2.675839 2.915026 2.887033 3.180917 3.378248 21 O 4.725411 5.572083 4.253629 4.806387 3.480568 22 O 3.263360 3.090504 3.481033 3.425519 4.254359 23 O 3.581898 4.076740 3.306881 3.585689 3.307132 6 7 8 9 10 6 H 0.000000 7 C 2.227134 0.000000 8 H 2.490380 1.108867 0.000000 9 C 3.446065 1.510105 2.206574 0.000000 10 H 4.319950 2.140765 2.516151 1.123305 0.000000 11 H 3.699902 2.176946 2.565590 1.120930 1.802316 12 C 3.972936 2.509268 3.501407 1.523544 2.175079 13 H 4.950468 3.253782 4.168854 2.175092 2.277053 14 H 4.422343 3.282042 4.205502 2.178181 2.909121 15 C 3.309857 1.825151 2.378256 2.597486 2.671982 16 H 4.180652 2.347035 2.587309 2.772301 2.381292 17 C 3.851350 2.704155 3.603259 3.007844 3.252143 18 H 4.902311 3.498320 4.368116 3.401908 3.388162 19 C 3.180804 2.675991 2.915450 3.884841 4.075997 20 C 3.996460 3.629123 4.422616 4.308639 4.669184 21 O 3.424936 3.263421 3.090929 4.626198 4.767674 22 O 4.807441 4.725759 5.572587 5.305884 5.728455 23 O 3.586163 3.582194 4.077312 4.669090 5.010611 11 12 13 14 15 11 H 0.000000 12 C 2.178177 0.000000 13 H 2.908582 1.123296 0.000000 14 H 2.289383 1.120933 1.802332 0.000000 15 C 3.634793 3.008417 3.253718 4.083129 0.000000 16 H 3.778709 3.402896 3.390344 4.486689 1.105053 17 C 4.082838 2.597685 2.672899 3.635011 1.510557 18 H 4.485817 2.772361 2.382050 3.779147 2.253544 19 C 4.800119 4.308935 4.670506 5.315954 1.506564 20 C 5.316123 3.884910 4.076599 4.800071 2.390299 21 O 5.402015 5.306124 5.729842 6.270995 2.504375 22 O 6.271371 4.626187 4.767884 5.401997 3.600891 23 O 5.613090 4.669202 5.011509 5.612813 2.399019 16 17 18 19 20 16 H 0.000000 17 C 2.253560 0.000000 18 H 2.553599 1.105051 0.000000 19 C 2.213889 2.390293 3.274668 0.000000 20 C 3.274550 1.506562 2.213909 2.279809 0.000000 21 O 2.922821 3.600880 4.456511 1.221507 3.405248 22 O 4.456342 2.504377 2.922766 3.405249 1.221508 23 O 3.270663 2.399009 3.270761 1.405492 1.405490 21 22 23 21 O 0.000000 22 O 4.431792 0.000000 23 O 2.229407 2.229409 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795959 0.8793842 0.6613520 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 470.9836573524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.104400389515 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.43D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042775507 0.015098761 -0.036912546 2 1 -0.001086048 0.000860039 -0.000875528 3 6 -0.001261185 0.002251182 0.000430638 4 1 0.003809758 -0.000851036 0.000791522 5 6 -0.001262852 -0.002252211 0.000428814 6 1 0.003809026 0.000850212 0.000790234 7 6 -0.042789803 -0.015105263 -0.036906283 8 1 -0.001087307 -0.000860429 -0.000875850 9 6 -0.002755626 -0.000046534 -0.000428852 10 1 0.001601971 -0.000057977 -0.000039071 11 1 -0.001625640 0.000519684 0.001944540 12 6 -0.002775183 0.000052370 -0.000433761 13 1 0.001596727 0.000058882 -0.000038131 14 1 -0.001628175 -0.000519354 0.001940830 15 6 0.038069685 0.012049208 0.037990642 16 1 -0.001377494 -0.002171709 0.000115377 17 6 0.038062304 -0.012048632 0.037996708 18 1 -0.001377361 0.002169970 0.000114821 19 6 0.006904884 0.000090435 0.004523542 20 6 0.006899556 -0.000089505 0.004518823 21 8 -0.001175396 -0.002432465 -0.002559609 22 8 -0.001171514 0.002433490 -0.002556176 23 8 0.003395178 0.000000883 -0.009960684 ------------------------------------------------------------------- Cartesian Forces: Max 0.042789803 RMS 0.013878203 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 = 0.000004304 at pt 28 Maximum DWI gradient std dev = 0.001619364 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.32925 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250476 -1.312794 0.156228 2 1 0 1.206369 -2.421987 0.162174 3 6 0 0.919721 -0.673656 1.441992 4 1 0 0.567601 -1.286134 2.281396 5 6 0 0.919937 0.674404 1.441698 6 1 0 0.568043 1.287357 2.280851 7 6 0 1.250721 1.312887 0.155622 8 1 0 1.206933 2.422095 0.161107 9 6 0 2.483310 0.761484 -0.528015 10 1 0 2.485300 1.137527 -1.586428 11 1 0 3.417244 1.146879 -0.043689 12 6 0 2.483472 -0.762014 -0.527185 13 1 0 2.486349 -1.139237 -1.585165 14 1 0 3.417095 -1.146684 -0.041676 15 6 0 -0.069569 0.759130 -0.914530 16 1 0 0.115017 1.268270 -1.879689 17 6 0 -0.069496 -0.759197 -0.914375 18 1 0 0.115356 -1.268493 -1.879399 19 6 0 -1.369634 1.139898 -0.248782 20 6 0 -1.369643 -1.139967 -0.248793 21 8 0 -1.870246 2.215231 0.042875 22 8 0 -1.870352 -2.215301 0.042696 23 8 0 -2.064922 -0.000035 0.188320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110086 0.000000 3 C 1.473460 2.185581 0.000000 4 H 2.232346 2.487828 1.097140 0.000000 5 C 2.389695 3.362568 1.348060 2.161700 0.000000 6 H 3.426445 4.319200 2.161697 2.573491 1.097142 7 C 2.625681 3.735143 2.389700 3.426438 1.473454 8 H 3.735146 4.844082 3.362563 4.319182 2.185566 9 C 2.508126 3.498775 2.895750 3.969317 2.516244 10 H 3.250494 4.166942 3.860408 4.950936 3.440114 11 H 3.284028 4.203231 3.429172 4.409767 2.943832 12 C 1.513503 2.204930 2.516105 3.439970 2.895589 13 H 2.142418 2.517338 3.440170 4.318966 3.860679 14 H 2.181970 2.560324 2.943111 3.679093 3.428200 15 C 2.679909 3.592605 2.929977 3.847471 2.556972 16 H 3.477948 4.356403 3.930928 4.903514 3.468744 17 C 1.787453 2.356196 2.557017 3.300986 2.930063 18 H 2.331146 2.586286 3.468786 4.185338 3.930889 19 C 3.611746 4.414941 3.374736 4.005036 2.883842 20 C 2.656866 2.906597 2.883989 3.190006 3.375186 21 O 4.711552 5.566290 4.252895 4.818053 3.480801 22 O 3.250689 3.085969 3.481265 3.437840 4.253623 23 O 3.565983 4.070366 3.306593 3.600721 3.306843 6 7 8 9 10 6 H 0.000000 7 C 2.232330 0.000000 8 H 2.487796 1.110085 0.000000 9 C 3.440134 1.513500 2.204916 0.000000 10 H 4.319048 2.142353 2.517581 1.123232 0.000000 11 H 3.679833 2.181996 2.559998 1.120417 1.802401 12 C 3.969113 2.508210 3.498835 1.523498 2.174915 13 H 4.951196 3.251159 4.167668 2.174929 2.276765 14 H 4.408603 3.283534 4.202632 2.179355 2.910691 15 C 3.300914 1.787466 2.356248 2.581974 2.668704 16 H 4.185176 2.331160 2.586203 2.773566 2.391931 17 C 3.847637 2.679814 3.592569 2.996426 3.252107 18 H 4.903568 3.477627 4.356105 3.399155 3.389896 19 C 3.189887 2.657015 2.907016 3.881539 4.080419 20 C 4.005699 3.611973 4.415320 4.305662 4.672989 21 O 3.437258 3.250749 3.086390 4.625229 4.773558 22 O 4.819099 4.711895 5.566789 5.304840 5.732992 23 O 3.601190 3.566276 4.070933 4.666847 5.014808 11 12 13 14 15 11 H 0.000000 12 C 2.179351 0.000000 13 H 2.910162 1.123222 0.000000 14 H 2.293564 1.120420 1.802416 0.000000 15 C 3.614772 2.996987 3.253654 4.068270 0.000000 16 H 3.780256 3.400133 3.392057 4.484865 1.106720 17 C 4.067995 2.582164 2.669594 3.614978 1.518328 18 H 4.484007 2.773622 2.392674 3.780680 2.253093 19 C 4.791275 4.305950 4.674290 5.308872 1.509429 20 C 5.309051 3.881604 4.081000 4.791221 2.395823 21 O 5.395037 5.305075 5.734361 6.266227 2.505852 22 O 6.266609 4.625212 4.773750 5.395012 3.606431 23 O 5.605657 4.666953 5.015685 5.605373 2.402924 16 17 18 19 20 16 H 0.000000 17 C 2.253109 0.000000 18 H 2.536763 1.106718 0.000000 19 C 2.209192 2.395816 3.265648 0.000000 20 C 3.265523 1.509426 2.209212 2.279865 0.000000 21 O 2.921345 3.606418 4.446807 1.221482 3.404853 22 O 4.446631 2.505854 2.921289 3.404855 1.221482 23 O 3.261502 2.402913 3.261604 1.404967 1.404964 21 22 23 21 O 0.000000 22 O 4.430532 0.000000 23 O 2.228555 2.228557 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828798 0.8823389 0.6627337 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 471.3757794567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.113284965605 A.U. after 12 cycles NFock= 11 Conv=0.71D-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=9.83D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.71D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043175311 0.015311713 -0.036633014 2 1 -0.001201685 0.000900712 -0.000978193 3 6 -0.000981780 0.001812769 -0.000452832 4 1 0.003921234 -0.000866658 0.000686798 5 6 -0.000983605 -0.001814105 -0.000454684 6 1 0.003920536 0.000865762 0.000685571 7 6 -0.043190257 -0.015318320 -0.036626821 8 1 -0.001203008 -0.000901126 -0.000978490 9 6 -0.003524371 -0.000072319 -0.000479666 10 1 0.001679239 -0.000018299 -0.000004981 11 1 -0.001797657 0.000529339 0.002093032 12 6 -0.003543876 0.000078404 -0.000484979 13 1 0.001673907 0.000019276 -0.000003967 14 1 -0.001800240 -0.000528844 0.002089164 15 6 0.037902937 0.011331999 0.038440391 16 1 -0.001087785 -0.002163480 0.000384516 17 6 0.037895480 -0.011331859 0.038446639 18 1 -0.001087675 0.002161775 0.000384016 19 6 0.007635457 0.000072846 0.005212950 20 6 0.007629822 -0.000071786 0.005208482 21 8 -0.001140960 -0.002618514 -0.002897212 22 8 -0.001137199 0.002619624 -0.002893983 23 8 0.003596798 0.000001091 -0.010742735 ------------------------------------------------------------------- Cartesian Forces: Max 0.043190257 RMS 0.013939364 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= -0.0026780982 Current lowest Hessian eigenvalue = 0.0002574329 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005287 at pt 28 Maximum DWI gradient std dev = 0.001435590 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.58807 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236118 -1.307699 0.144134 2 1 0 1.201399 -2.418430 0.158122 3 6 0 0.919448 -0.673095 1.441700 4 1 0 0.583275 -1.289686 2.284057 5 6 0 0.919664 0.673842 1.441405 6 1 0 0.583715 1.290905 2.283508 7 6 0 1.236358 1.307790 0.143530 8 1 0 1.201959 2.418536 0.157054 9 6 0 2.482009 0.761454 -0.528179 10 1 0 2.492079 1.137549 -1.586413 11 1 0 3.409866 1.148996 -0.035095 12 6 0 2.482165 -0.761982 -0.527350 13 1 0 2.493107 -1.139256 -1.585146 14 1 0 3.409707 -1.148799 -0.033097 15 6 0 -0.057057 0.762768 -0.901705 16 1 0 0.111270 1.259870 -1.877978 17 6 0 -0.056987 -0.762835 -0.901548 18 1 0 0.111609 -1.260101 -1.877689 19 6 0 -1.366983 1.139921 -0.246937 20 6 0 -1.366993 -1.139990 -0.246950 21 8 0 -1.870525 2.214556 0.042110 22 8 0 -1.870629 -2.214626 0.041932 23 8 0 -2.064000 -0.000035 0.185545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111361 0.000000 3 C 1.478743 2.184780 0.000000 4 H 2.237365 2.485104 1.096705 0.000000 5 C 2.389469 3.359812 1.346937 2.163022 0.000000 6 H 3.428600 4.319486 2.163019 2.580591 1.096707 7 C 2.615489 3.726412 2.389474 3.428594 1.478738 8 H 3.726414 4.836965 3.359808 4.319470 2.184766 9 C 2.507118 3.496088 2.894814 3.964976 2.515523 10 H 3.248302 4.165842 3.862780 4.951317 3.443137 11 H 3.285218 4.200142 3.420983 4.394913 2.933757 12 C 1.517013 2.203191 2.515381 3.433404 2.894650 13 H 2.144481 2.518685 3.443182 4.317501 3.863037 14 H 2.186583 2.554437 2.933037 3.657563 3.420013 15 C 2.655732 3.581475 2.916644 3.843394 2.540089 16 H 3.456390 4.343268 3.925528 4.903628 3.466299 17 C 1.749986 2.333973 2.540137 3.291746 2.916731 18 H 2.313991 2.583389 3.466342 4.188494 3.925490 19 C 3.594429 4.407099 3.371393 4.014029 2.880361 20 C 2.637663 2.897435 2.880511 3.198742 3.371844 21 O 4.697651 5.560102 4.252215 4.829822 3.480945 22 O 3.238031 3.080973 3.481408 3.450259 4.252941 23 O 3.549997 4.063523 3.306342 3.615940 3.306591 6 7 8 9 10 6 H 0.000000 7 C 2.237350 0.000000 8 H 2.485072 1.111360 0.000000 9 C 3.433573 1.517011 2.203178 0.000000 10 H 4.317598 2.144416 2.518931 1.123124 0.000000 11 H 3.658304 2.186610 2.554116 1.119929 1.802513 12 C 3.964767 2.507204 3.496145 1.523436 2.174840 13 H 4.951559 3.248965 4.166558 2.174857 2.276806 14 H 4.393751 3.284733 4.199546 2.180550 2.912425 15 C 3.291671 1.749996 2.334022 2.566394 2.665967 16 H 4.188332 2.314003 2.583304 2.773226 2.401713 17 C 3.843557 2.655639 3.581439 2.984855 3.252420 18 H 4.903680 3.456074 4.342972 3.395093 3.391195 19 C 3.198619 2.637807 2.897848 3.877766 4.084918 20 C 4.014689 3.594654 4.407475 4.302255 4.676942 21 O 3.449679 3.238090 3.081392 4.623990 4.779575 22 O 4.830861 4.697990 5.560597 5.303540 5.737753 23 O 3.616403 3.550286 4.064084 4.664275 5.019142 11 12 13 14 15 11 H 0.000000 12 C 2.180547 0.000000 13 H 2.911908 1.123115 0.000000 14 H 2.297796 1.119932 1.802527 0.000000 15 C 3.594404 2.985406 3.253939 4.053026 0.000000 16 H 3.780113 3.396060 3.393333 4.481625 1.108401 17 C 4.052766 2.566577 2.666829 3.594599 1.525603 18 H 4.480782 2.773278 2.402440 3.780524 2.252330 19 C 4.781553 4.302534 4.678220 5.301012 1.512241 20 C 5.301201 3.877826 4.085479 4.781493 2.401068 21 O 5.387384 5.303769 5.739102 6.260883 2.507417 22 O 6.261272 4.623967 4.779748 5.387352 3.611699 23 O 5.597514 4.664375 5.019999 5.597225 2.406616 16 17 18 19 20 16 H 0.000000 17 C 2.252346 0.000000 18 H 2.519971 1.108399 0.000000 19 C 2.204521 2.401060 3.256638 0.000000 20 C 3.256508 1.512238 2.204542 2.279911 0.000000 21 O 2.919875 3.611685 4.437085 1.221451 3.404420 22 O 4.436902 2.507419 2.919818 3.404423 1.221452 23 O 3.252274 2.406603 3.252380 1.404412 1.404410 21 22 23 21 O 0.000000 22 O 4.429182 0.000000 23 O 2.227649 2.227651 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2862939 0.8854038 0.6641605 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 471.7911917821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.122108864985 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 -0.042358892 0.014996046 -0.035401616 2 1 -0.001292074 0.000907499 -0.001055752 3 6 -0.000662026 0.001438107 -0.001242160 4 1 0.003982610 -0.000868173 0.000571621 5 6 -0.000663957 -0.001439729 -0.001244066 6 1 0.003981952 0.000867220 0.000570457 7 6 -0.042374063 -0.015002681 -0.035395890 8 1 -0.001293456 -0.000907932 -0.001056043 9 6 -0.004235932 -0.000093884 -0.000501667 10 1 0.001726789 0.000024524 0.000035788 11 1 -0.001942527 0.000524314 0.002209277 12 6 -0.004255277 0.000100271 -0.000507416 13 1 0.001721393 -0.000023448 0.000036827 14 1 -0.001945102 -0.000523676 0.002205256 15 6 0.036590132 0.010379755 0.037870002 16 1 -0.000819240 -0.002123068 0.000601884 17 6 0.036582824 -0.010380204 0.037876162 18 1 -0.000819140 0.002121405 0.000601444 19 6 0.008230297 0.000061378 0.005819317 20 6 0.008224430 -0.000060214 0.005815100 21 8 -0.001078284 -0.002761106 -0.003204836 22 8 -0.001074676 0.002762298 -0.003201801 23 8 0.003774216 0.000001297 -0.011401890 ------------------------------------------------------------------- Cartesian Forces: Max 0.042374063 RMS 0.013627220 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 = 0.000006522 at pt 19 Maximum DWI gradient std dev = 0.001400438 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 2.84689 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221757 -1.302631 0.132212 2 1 0 1.195941 -2.414796 0.153665 3 6 0 0.919287 -0.672637 1.441143 4 1 0 0.599658 -1.293346 2.286339 5 6 0 0.919501 0.673383 1.440846 6 1 0 0.600095 1.294561 2.285785 7 6 0 1.221991 1.302720 0.131610 8 1 0 1.196494 2.414900 0.152596 9 6 0 2.480428 0.761416 -0.528349 10 1 0 2.499232 1.137757 -1.586222 11 1 0 3.401709 1.151136 -0.025782 12 6 0 2.480577 -0.761942 -0.527523 13 1 0 2.500237 -1.139459 -1.584950 14 1 0 3.401539 -1.150936 -0.023800 15 6 0 -0.044766 0.766161 -0.888816 16 1 0 0.108427 1.251393 -1.875408 17 6 0 -0.044698 -0.766228 -0.888657 18 1 0 0.108767 -1.251629 -1.875122 19 6 0 -1.364058 1.139944 -0.244832 20 6 0 -1.364071 -1.140012 -0.244846 21 8 0 -1.870794 2.213827 0.041242 22 8 0 -1.870898 -2.213896 0.041065 23 8 0 -2.063004 -0.000035 0.182516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112671 0.000000 3 C 1.483806 2.183862 0.000000 4 H 2.242177 2.482238 1.096266 0.000000 5 C 2.389250 3.357098 1.346020 2.164528 0.000000 6 H 3.430706 4.319756 2.164525 2.587906 1.096268 7 C 2.605351 3.717672 2.389255 3.430702 1.483801 8 H 3.717672 4.829696 3.357093 4.319741 2.183848 9 C 2.506169 3.493333 2.893539 3.960027 2.514353 10 H 3.246606 4.164901 3.865060 4.951300 3.445915 11 H 3.286050 4.196842 3.411808 4.378685 2.922431 12 C 1.520599 2.201416 2.514209 3.426086 2.893370 13 H 2.147041 2.520011 3.445949 4.315410 3.865303 14 H 2.190616 2.548234 2.921712 3.634221 3.410842 15 C 2.631820 3.569958 2.903143 3.839070 2.523043 16 H 3.434105 4.329060 3.919042 4.902769 3.462583 17 C 1.712837 2.311578 2.523092 3.282324 2.903231 18 H 2.295808 2.578929 3.462627 4.190522 3.919006 19 C 3.576978 4.398700 3.367732 4.022923 2.876427 20 C 2.618229 2.887481 2.876581 3.207280 3.368184 21 O 4.683762 5.553526 4.251581 4.841885 3.481035 22 O 3.225403 3.075474 3.481498 3.462992 4.252305 23 O 3.533970 4.056183 3.306144 3.631597 3.306392 6 7 8 9 10 6 H 0.000000 7 C 2.242163 0.000000 8 H 2.482206 1.112670 0.000000 9 C 3.426258 1.520598 2.201404 0.000000 10 H 4.315524 2.146975 2.520259 1.122978 0.000000 11 H 3.634963 2.190644 2.547918 1.119471 1.802669 12 C 3.959813 2.506257 3.493387 1.523359 2.174867 13 H 4.951524 3.247265 4.165607 2.174885 2.277217 14 H 4.377525 3.285576 4.196251 2.181767 2.914350 15 C 3.282246 1.712844 2.311624 2.550796 2.663904 16 H 4.190362 2.295818 2.578845 2.771467 2.410910 17 C 3.839231 2.631728 3.569922 2.973177 3.253204 18 H 4.902819 3.433794 4.328767 3.389826 3.392190 19 C 3.207152 2.618369 2.887887 3.873466 4.089540 20 C 4.023579 3.577202 4.399074 4.298369 4.681093 21 O 3.462415 3.225462 3.075888 4.622452 4.785781 22 O 4.842917 4.684095 5.554015 5.301957 5.742794 23 O 3.632054 3.534254 4.056739 4.661320 5.023644 11 12 13 14 15 11 H 0.000000 12 C 2.181765 0.000000 13 H 2.913844 1.122969 0.000000 14 H 2.302073 1.119475 1.802683 0.000000 15 C 3.573685 2.973716 3.254694 4.037391 0.000000 16 H 3.778475 3.390782 3.394303 4.477077 1.110082 17 C 4.037148 2.550971 2.664737 3.573867 1.532389 18 H 4.476249 2.771515 2.411620 3.778872 2.251188 19 C 4.770812 4.298639 4.682347 5.292249 1.514913 20 C 5.292448 3.873520 4.090081 4.770746 2.405984 21 O 5.378949 5.302181 5.744123 6.254867 2.509009 22 O 6.255262 4.622423 4.785934 5.378911 3.616653 23 O 5.588530 4.661414 5.024480 5.588235 2.409998 16 17 18 19 20 16 H 0.000000 17 C 2.251204 0.000000 18 H 2.503022 1.110080 0.000000 19 C 2.199866 2.405974 3.247565 0.000000 20 C 3.247430 1.514909 2.199888 2.279955 0.000000 21 O 2.918415 3.616638 4.427245 1.221411 3.403946 22 O 4.427056 2.509010 2.918356 3.403949 1.221412 23 O 3.242874 2.409984 3.242985 1.403817 1.403814 21 22 23 21 O 0.000000 22 O 4.427723 0.000000 23 O 2.226676 2.226678 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898286 0.8885840 0.6656351 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 472.2301142054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.130615812216 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 -0.040050692 0.014029324 -0.033003274 2 1 -0.001349601 0.000871250 -0.001102001 3 6 -0.000284724 0.001110480 -0.001906332 4 1 0.003985996 -0.000851324 0.000450977 5 6 -0.000286725 -0.001112346 -0.001908322 6 1 0.003985379 0.000850335 0.000449876 7 6 -0.040065506 -0.014035833 -0.032998432 8 1 -0.001351029 -0.000871694 -0.001102310 9 6 -0.004852661 -0.000108140 -0.000483407 10 1 0.001738964 0.000069528 0.000083393 11 1 -0.002048533 0.000500437 0.002284191 12 6 -0.004871686 0.000114858 -0.000489630 13 1 0.001733545 -0.000068319 0.000084397 14 1 -0.002051043 -0.000499684 0.002280026 15 6 0.033876223 0.009107855 0.036027727 16 1 -0.000582130 -0.002044531 0.000754122 17 6 0.033869397 -0.009109106 0.036033513 18 1 -0.000582027 0.002042913 0.000753746 19 6 0.008636376 0.000060718 0.006317018 20 6 0.008630351 -0.000059455 0.006313063 21 8 -0.000991929 -0.002846019 -0.003468662 22 8 -0.000988513 0.002847272 -0.003465814 23 8 0.003900567 0.000001481 -0.011903866 ------------------------------------------------------------------- Cartesian Forces: Max 0.040065506 RMS 0.012854104 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 = 0.001534427 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.10571 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207437 -1.297660 0.120490 2 1 0 1.189889 -2.411149 0.148738 3 6 0 0.919269 -0.672259 1.440319 4 1 0 0.617185 -1.297180 2.288286 5 6 0 0.919483 0.673005 1.440022 6 1 0 0.617619 1.298390 2.287727 7 6 0 1.207665 1.297746 0.119890 8 1 0 1.190436 2.411251 0.147668 9 6 0 2.478514 0.761372 -0.528516 10 1 0 2.506908 1.138188 -1.585799 11 1 0 3.392574 1.153290 -0.015509 12 6 0 2.478657 -0.761895 -0.527692 13 1 0 2.507889 -1.139884 -1.584524 14 1 0 3.392392 -1.153086 -0.013547 15 6 0 -0.032809 0.769279 -0.875872 16 1 0 0.106326 1.242694 -1.872112 17 6 0 -0.032744 -0.769348 -0.875711 18 1 0 0.106666 -1.242938 -1.871827 19 6 0 -1.360797 1.139970 -0.242402 20 6 0 -1.360813 -1.140038 -0.242417 21 8 0 -1.871058 2.213028 0.040241 22 8 0 -1.871161 -2.213097 0.040065 23 8 0 -2.061907 -0.000034 0.179136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113986 0.000000 3 C 1.488662 2.182923 0.000000 4 H 2.246717 2.479231 1.095824 0.000000 5 C 2.389059 3.354481 1.345265 2.166233 0.000000 6 H 3.432823 4.320122 2.166230 2.595570 1.095825 7 C 2.595406 3.709050 2.389064 3.432820 1.488657 8 H 3.709050 4.822401 3.354477 4.320107 2.182910 9 C 2.505286 3.490576 2.891860 3.954308 2.512673 10 H 3.245521 4.164247 3.867261 4.950819 3.448464 11 H 3.286408 4.193331 3.401367 4.360626 2.909540 12 C 1.524199 2.199663 2.512526 3.417797 2.891688 13 H 2.150149 2.521395 3.448486 4.312559 3.867490 14 H 2.193832 2.541669 2.908824 3.608459 3.400405 15 C 2.608292 3.558081 2.889502 3.834663 2.505891 16 H 3.411203 4.313759 3.911537 4.901107 3.457745 17 C 1.676180 2.289070 2.505943 3.272902 2.889591 18 H 2.276844 2.573086 3.457789 4.191672 3.911502 19 C 3.559432 4.389697 3.363692 4.031934 2.871982 20 C 2.598548 2.876596 2.872140 3.215839 3.364145 21 O 4.669957 5.546547 4.251003 4.854546 3.481117 22 O 3.212827 3.069375 3.481579 3.476387 4.251724 23 O 3.517937 4.048281 3.306037 3.648100 3.306282 6 7 8 9 10 6 H 0.000000 7 C 2.246703 0.000000 8 H 2.479200 1.113985 0.000000 9 C 3.417973 1.524200 2.199652 0.000000 10 H 4.312689 2.150085 2.521645 1.122785 0.000000 11 H 3.609200 2.193861 2.541359 1.119053 1.802899 12 C 3.954089 2.505375 3.490628 1.523268 2.175019 13 H 4.951023 3.246175 4.164941 2.175039 2.278073 14 H 4.359468 3.285942 4.192744 2.183006 2.916504 15 C 3.272823 1.676185 2.289112 2.535244 2.662753 16 H 4.191513 2.276851 2.573001 2.768430 2.419853 17 C 3.834821 2.608201 3.558045 2.961430 3.254650 18 H 4.901154 3.410896 4.313469 3.383402 3.393042 19 C 3.215708 2.598682 2.876996 3.868529 4.094370 20 C 4.032586 3.559654 4.390068 4.293908 4.685536 21 O 3.475812 3.212884 3.069786 4.620560 4.792272 22 O 4.855569 4.670285 5.547031 5.300040 5.748220 23 O 3.648550 3.518217 4.048830 4.657890 5.028381 11 12 13 14 15 11 H 0.000000 12 C 2.183005 0.000000 13 H 2.916011 1.122775 0.000000 14 H 2.306376 1.119057 1.802911 0.000000 15 C 3.552596 2.961956 3.256108 4.021330 0.000000 16 H 3.775499 3.384346 3.395128 4.471270 1.111744 17 C 4.021105 2.535410 2.663556 3.552765 1.538627 18 H 4.470460 2.768473 2.420544 3.775881 2.249533 19 C 4.758802 4.294169 4.686765 5.282357 1.517316 20 C 5.282568 3.868578 4.094887 4.758730 2.410467 21 O 5.369542 5.300258 5.749527 6.248002 2.510544 22 O 6.248404 4.620525 4.792406 5.369497 3.621194 23 O 5.578477 4.657978 5.029194 5.578175 2.412908 16 17 18 19 20 16 H 0.000000 17 C 2.249548 0.000000 18 H 2.485631 1.111742 0.000000 19 C 2.195213 2.410457 3.238321 0.000000 20 C 3.238180 1.517313 2.195235 2.280008 0.000000 21 O 2.916966 3.621178 4.417136 1.221354 3.403424 22 O 4.416940 2.510545 2.916906 3.403427 1.221354 23 O 3.233145 2.412892 3.233260 1.403160 1.403157 21 22 23 21 O 0.000000 22 O 4.426124 0.000000 23 O 2.225614 2.225617 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2934813 0.8918944 0.6671650 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 472.6941246738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.138495800251 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=1.58D-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 -0.035981764 0.012292947 -0.029233891 2 1 -0.001363626 0.000781785 -0.001108113 3 6 0.000175637 0.000815491 -0.002405689 4 1 0.003916461 -0.000808358 0.000329902 5 6 0.000173626 -0.000817538 -0.002407800 6 1 0.003915885 0.000807365 0.000328871 7 6 -0.035995459 -0.012299100 -0.029230370 8 1 -0.001365077 -0.000782225 -0.001108466 9 6 -0.005325120 -0.000109479 -0.000406933 10 1 0.001706602 0.000115555 0.000138056 11 1 -0.002098262 0.000451068 0.002303060 12 6 -0.005343603 0.000116552 -0.000413691 13 1 0.001701228 -0.000114178 0.000138949 14 1 -0.002100638 -0.000450249 0.002298770 15 6 0.029525994 0.007442951 0.032656829 16 1 -0.000386207 -0.001916840 0.000827077 17 6 0.029520085 -0.007445273 0.032661970 18 1 -0.000386083 0.001915271 0.000826774 19 6 0.008779003 0.000075995 0.006667182 20 6 0.008772949 -0.000074689 0.006663493 21 8 -0.000887388 -0.002849917 -0.003668242 22 8 -0.000884242 0.002851220 -0.003665573 23 8 0.003929999 0.000001645 -0.012192166 ------------------------------------------------------------------- Cartesian Forces: Max 0.035995459 RMS 0.011537808 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 = 0.001895274 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36451 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193231 -1.292903 0.109034 2 1 0 1.183056 -2.407598 0.143216 3 6 0 0.919473 -0.671949 1.439205 4 1 0 0.636583 -1.301277 2.289955 5 6 0 0.919686 0.672694 1.438908 6 1 0 0.637014 1.302483 2.289391 7 6 0 1.193454 1.292987 0.108435 8 1 0 1.183596 2.407698 0.142143 9 6 0 2.476170 0.761324 -0.528655 10 1 0 2.515359 1.138920 -1.585043 11 1 0 3.382129 1.155420 -0.003863 12 6 0 2.476304 -0.761845 -0.527834 13 1 0 2.516314 -1.140609 -1.583763 14 1 0 3.381935 -1.155211 -0.001923 15 6 0 -0.021385 0.772044 -0.862898 16 1 0 0.104793 1.233575 -1.868206 17 6 0 -0.021323 -0.772114 -0.862736 18 1 0 0.105134 -1.233826 -1.867922 19 6 0 -1.357090 1.140012 -0.239520 20 6 0 -1.357108 -1.140079 -0.239537 21 8 0 -1.871325 2.212133 0.039049 22 8 0 -1.871427 -2.212202 0.038873 23 8 0 -2.060673 -0.000034 0.175233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115265 0.000000 3 C 1.493279 2.182096 0.000000 4 H 2.250854 2.476100 1.095379 0.000000 5 C 2.388925 3.352071 1.344644 2.168177 0.000000 6 H 3.435020 4.320755 2.168174 2.603760 1.095380 7 C 2.585890 3.700763 2.388931 3.435017 1.493275 8 H 3.700761 4.815296 3.352068 4.320742 2.182082 9 C 2.504482 3.487925 2.889646 3.947527 2.510338 10 H 3.245256 4.164096 3.869390 4.949745 3.450771 11 H 3.286077 4.189588 3.389159 4.339929 2.894518 12 C 1.527710 2.198022 2.510189 3.408151 2.889469 13 H 2.153904 2.522953 3.450780 4.308700 3.869603 14 H 2.195836 2.534681 2.893806 3.579246 3.388201 15 C 2.585335 3.545852 2.875763 3.830414 2.488734 16 H 3.387811 4.297279 3.903036 4.898834 3.451903 17 C 1.640335 2.266556 2.488787 3.263788 2.875853 18 H 2.257388 2.565995 3.451948 4.192246 3.903003 19 C 3.541850 4.379996 3.359175 4.041394 2.866917 20 C 2.578582 2.864531 2.867079 3.224766 3.359630 21 O 4.656359 5.539134 4.250520 4.868288 3.481266 22 O 3.200338 3.062504 3.481728 3.491026 4.251239 23 O 3.501969 4.039699 3.306110 3.666125 3.306353 6 7 8 9 10 6 H 0.000000 7 C 2.250841 0.000000 8 H 2.476071 1.115264 0.000000 9 C 3.408332 1.527713 2.198013 0.000000 10 H 4.308848 2.153842 2.523204 1.122529 0.000000 11 H 3.579985 2.195867 2.534376 1.118695 1.803244 12 C 3.947301 2.504570 3.487974 1.523169 2.175345 13 H 4.949928 3.245902 4.164777 2.175366 2.279530 14 H 4.338775 3.285620 4.189006 2.184254 2.918949 15 C 3.263707 1.640337 2.266594 2.519844 2.662924 16 H 4.192090 2.257393 2.565908 2.764208 2.428986 17 C 3.830569 2.585246 3.545816 2.949663 3.257075 18 H 4.898878 3.387508 4.296992 3.375807 3.393985 19 C 3.224630 2.578711 2.864922 3.862756 4.099548 20 C 4.042042 3.542070 4.380362 4.288699 4.690440 21 O 3.490454 3.200393 3.062910 4.618208 4.799214 22 O 4.869303 4.656682 5.539612 5.297692 5.754217 23 O 3.666569 3.502243 4.040241 4.653822 5.033474 11 12 13 14 15 11 H 0.000000 12 C 2.184254 0.000000 13 H 2.918470 1.122519 0.000000 14 H 2.310632 1.118699 1.803256 0.000000 15 C 3.531122 2.950176 3.258498 4.004770 0.000000 16 H 3.771315 3.376738 3.396041 4.464188 1.113361 17 C 4.004563 2.520001 2.663695 3.531278 1.544158 18 H 4.463396 2.764245 2.429656 3.771679 2.247131 19 C 4.745099 4.288950 4.691639 5.270945 1.519246 20 C 5.271168 3.862800 4.100041 4.745020 2.414322 21 O 5.358849 5.297903 5.755500 6.239986 2.511900 22 O 6.240396 4.618166 4.799326 5.358797 3.625131 23 O 5.566977 4.653903 5.034261 5.566669 2.415060 16 17 18 19 20 16 H 0.000000 17 C 2.247145 0.000000 18 H 2.467401 1.113359 0.000000 19 C 2.190541 2.414311 3.228761 0.000000 20 C 3.228613 1.519242 2.190565 2.280090 0.000000 21 O 2.915517 3.625114 4.406536 1.221263 3.402845 22 O 4.406333 2.511899 2.915455 3.402849 1.221264 23 O 3.222836 2.415044 3.222956 1.402409 1.402405 21 22 23 21 O 0.000000 22 O 4.424335 0.000000 23 O 2.224428 2.224432 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972552 0.8953636 0.6687620 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 473.1863046525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.145395698023 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 -0.029961523 0.009705422 -0.023961081 2 1 -0.001318327 0.000629806 -0.001060783 3 6 0.000756095 0.000540512 -0.002682938 4 1 0.003748193 -0.000726050 0.000213927 5 6 0.000754138 -0.000542640 -0.002685224 6 1 0.003747659 0.000725093 0.000212981 7 6 -0.029973182 -0.009710931 -0.023959316 8 1 -0.001319766 -0.000630221 -0.001061205 9 6 -0.005580051 -0.000088493 -0.000244171 10 1 0.001614895 0.000160396 0.000199771 11 1 -0.002064932 0.000366351 0.002241298 12 6 -0.005597666 0.000095926 -0.000251546 13 1 0.001609675 -0.000158810 0.000200449 14 1 -0.002067080 -0.000365537 0.002236925 15 6 0.023408278 0.005361315 0.027544087 16 1 -0.000242931 -0.001722686 0.000806046 17 6 0.023403751 -0.005365012 0.027548317 18 1 -0.000242758 0.001721177 0.000805829 19 6 0.008544996 0.000112673 0.006803876 20 6 0.008539077 -0.000111372 0.006800476 21 8 -0.000772758 -0.002732988 -0.003769971 22 8 -0.000769979 0.002734298 -0.003767476 23 8 0.003784196 0.000001770 -0.012170273 ------------------------------------------------------------------- Cartesian Forces: Max 0.029973182 RMS 0.009627146 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 = 0.000010069 at pt 19 Maximum DWI gradient std dev = 0.002637820 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 3.62328 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179297 -1.288591 0.097997 2 1 0 1.175113 -2.404357 0.136885 3 6 0 0.920084 -0.671703 1.437745 4 1 0 0.659148 -1.305740 2.291451 5 6 0 0.920296 0.672447 1.437446 6 1 0 0.659576 1.306940 2.290881 7 6 0 1.179515 1.288672 0.097398 8 1 0 1.175644 2.404455 0.135810 9 6 0 2.473201 0.761283 -0.528706 10 1 0 2.525021 1.140113 -1.583740 11 1 0 3.369818 1.157399 0.009884 12 6 0 2.473326 -0.761800 -0.527889 13 1 0 2.525944 -1.141791 -1.582456 14 1 0 3.369612 -1.157186 0.011797 15 6 0 -0.010887 0.774288 -0.849987 16 1 0 0.103585 1.223765 -1.863826 17 6 0 -0.010826 -0.774360 -0.849823 18 1 0 0.103927 -1.224026 -1.863543 19 6 0 -1.352749 1.140088 -0.235953 20 6 0 -1.352770 -1.140155 -0.235971 21 8 0 -1.871612 2.211108 0.037557 22 8 0 -1.871712 -2.211176 0.037383 23 8 0 -2.059259 -0.000033 0.170486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116452 0.000000 3 C 1.497553 2.181597 0.000000 4 H 2.254349 2.472920 1.094945 0.000000 5 C 2.388906 3.350092 1.344150 2.170426 0.000000 6 H 3.437387 4.321945 2.170423 2.612681 1.094946 7 C 2.577262 3.693243 2.388913 3.437386 1.497550 8 H 3.693241 4.808812 3.350088 4.321933 2.181584 9 C 2.503782 3.485588 2.886616 3.939119 2.507022 10 H 3.246200 4.164862 3.871418 4.947807 3.452741 11 H 3.284663 4.185567 3.374255 4.315129 2.876329 12 C 1.530932 2.196652 2.506870 3.396438 2.886435 13 H 2.158456 2.524867 3.452736 4.303367 3.871611 14 H 2.195945 2.527233 2.875623 3.544785 3.373304 15 C 2.563334 3.533313 2.862047 3.826761 2.471805 16 H 3.364200 4.279520 3.893564 4.896261 3.445194 17 C 1.605985 2.244312 2.471861 3.255584 2.862138 18 H 2.237907 2.557798 3.445239 4.192722 3.893532 19 C 3.524382 4.369461 3.354046 4.051861 2.861064 20 C 2.558307 2.850864 2.861230 3.234671 3.354502 21 O 4.643230 5.531267 4.250257 4.883953 3.481654 22 O 3.188024 3.054564 3.482114 3.507975 4.250973 23 O 3.486242 4.030269 3.306595 3.686883 3.306837 6 7 8 9 10 6 H 0.000000 7 C 2.254337 0.000000 8 H 2.472892 1.116451 0.000000 9 C 3.396622 1.530937 2.196645 0.000000 10 H 4.303534 2.158398 2.525120 1.122183 0.000000 11 H 3.545521 2.195978 2.526936 1.118441 1.803779 12 C 3.938888 2.503870 3.485634 1.523083 2.175952 13 H 4.947965 3.246834 4.165527 2.175974 2.281905 14 H 4.313981 3.284215 4.184992 2.185457 2.921755 15 C 3.255501 1.605984 2.244347 2.504811 2.665155 16 H 4.192569 2.237909 2.557710 2.758897 2.439016 17 C 3.826913 2.563248 3.533277 2.937976 3.261038 18 H 4.896302 3.363901 4.279236 3.367001 3.395459 19 C 3.234529 2.558430 2.851246 3.855787 4.105318 20 C 4.052505 3.524600 4.369823 4.282431 4.696102 21 O 3.507406 3.188078 3.054963 4.615196 4.806872 22 O 4.884958 4.643546 5.531737 5.294737 5.761115 23 O 3.687319 3.486511 4.030802 4.648835 5.039134 11 12 13 14 15 11 H 0.000000 12 C 2.185457 0.000000 13 H 2.921292 1.122174 0.000000 14 H 2.314586 1.118445 1.803789 0.000000 15 C 3.509319 2.938473 3.262420 3.987610 0.000000 16 H 3.766095 3.367917 3.397477 4.455763 1.114900 17 C 3.987423 2.504957 2.665888 3.509459 1.548648 18 H 4.454992 2.758926 2.439659 3.766439 2.243599 19 C 4.728993 4.282670 4.697266 5.257332 1.520343 20 C 5.257570 3.855824 4.105783 4.728908 2.417180 21 O 5.346368 5.294940 5.762367 6.230288 2.512863 22 O 6.230706 4.615147 4.806958 5.346310 3.628098 23 O 5.553406 4.648908 5.039892 5.553091 2.415941 16 17 18 19 20 16 H 0.000000 17 C 2.243613 0.000000 18 H 2.447791 1.114898 0.000000 19 C 2.185837 2.417169 3.218695 0.000000 20 C 3.218540 1.520340 2.185862 2.280243 0.000000 21 O 2.914019 3.628083 4.395120 1.221109 3.402202 22 O 4.394908 2.512861 2.913955 3.402206 1.221110 23 O 3.211542 2.415924 3.211667 1.401508 1.401504 21 22 23 21 O 0.000000 22 O 4.422284 0.000000 23 O 2.223066 2.223071 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011471 0.8990340 0.6704404 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 473.7104486299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.150952461207 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 -0.022033478 0.006299954 -0.017251567 2 1 -0.001189419 0.000412507 -0.000939461 3 6 0.001509305 0.000274541 -0.002647947 4 1 0.003436282 -0.000581842 0.000108579 5 6 0.001507494 -0.000276594 -0.002650473 6 1 0.003435787 0.000580986 0.000107746 7 6 -0.022042137 -0.006304513 -0.017251934 8 1 -0.001190789 -0.000412870 -0.000939978 9 6 -0.005494725 -0.000030961 0.000047267 10 1 0.001439227 0.000198509 0.000267472 11 1 -0.001905868 0.000233107 0.002056012 12 6 -0.005510969 0.000038733 0.000039141 13 1 0.001434320 -0.000196672 0.000267785 14 1 -0.001907648 -0.000232419 0.002051631 15 6 0.015678631 0.002968171 0.020627358 16 1 -0.000166938 -0.001436125 0.000679095 17 6 0.015675843 -0.002973464 0.020630508 18 1 -0.000166699 0.001434687 0.000678981 19 6 0.007749182 0.000175054 0.006603738 20 6 0.007743645 -0.000173873 0.006600693 21 8 -0.000662844 -0.002423917 -0.003712517 22 8 -0.000660614 0.002425174 -0.003710206 23 8 0.003322410 0.000001825 -0.011661924 ------------------------------------------------------------------- Cartesian Forces: Max 0.022042137 RMS 0.007157259 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 = 0.000010169 at pt 19 Maximum DWI gradient std dev = 0.004181327 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 3.88191 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166049 -1.285261 0.087791 2 1 0 1.165524 -2.401940 0.129457 3 6 0 0.921630 -0.671537 1.435839 4 1 0 0.687348 -1.310587 2.293042 5 6 0 0.921841 0.672280 1.435538 6 1 0 0.687772 1.311780 2.292465 7 6 0 1.166261 1.285339 0.087191 8 1 0 1.166043 2.402034 0.128376 9 6 0 2.469237 0.761282 -0.528485 10 1 0 2.536616 1.142113 -1.581407 11 1 0 3.354793 1.158792 0.026998 12 6 0 2.469351 -0.761792 -0.527675 13 1 0 2.537497 -1.143773 -1.580122 14 1 0 3.354572 -1.158573 0.028872 15 6 0 -0.002190 0.775677 -0.837490 16 1 0 0.102174 1.212999 -1.859249 17 6 0 -0.002131 -0.775753 -0.837323 18 1 0 0.102519 -1.213273 -1.858966 19 6 0 -1.347499 1.140250 -0.231247 20 6 0 -1.347524 -1.140316 -0.231268 21 8 0 -1.871969 2.209922 0.035546 22 8 0 -1.872069 -2.209989 0.035373 23 8 0 -2.057678 -0.000032 0.164254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117456 0.000000 3 C 1.501210 2.181837 0.000000 4 H 2.256752 2.469981 1.094564 0.000000 5 C 2.389147 3.349038 1.343816 2.173030 0.000000 6 H 3.440052 4.324184 2.173026 2.622367 1.094565 7 C 2.570600 3.687521 2.389155 3.440054 1.501207 8 H 3.687519 4.803974 3.349035 4.324174 2.181825 9 C 2.503285 3.484039 2.882122 3.927950 2.501948 10 H 3.249126 4.167404 3.873148 4.944379 3.454012 11 H 3.281416 4.181173 3.354880 4.283463 2.853058 12 C 1.533433 2.195876 2.501795 3.381295 2.881936 13 H 2.163983 2.527440 3.453991 4.295612 3.873318 14 H 2.192979 2.519526 2.852362 3.501951 3.353940 15 C 2.543304 3.520766 2.848841 3.824682 2.455846 16 H 3.341272 4.260686 3.883374 4.894123 3.438001 17 C 1.574827 2.223188 2.455904 3.249710 2.848933 18 H 2.219491 2.548869 3.438046 4.194123 3.883343 19 C 3.507537 4.358039 3.348238 4.064387 2.854308 20 C 2.537884 2.835001 2.854481 3.246819 3.348695 21 O 4.631262 5.523084 4.250626 4.903098 3.482771 22 O 3.176166 3.045106 3.483231 3.529392 4.251337 23 O 3.471322 4.019876 3.308190 3.712743 3.308428 6 7 8 9 10 6 H 0.000000 7 C 2.256742 0.000000 8 H 2.469955 1.117454 0.000000 9 C 3.381483 1.533440 2.195871 0.000000 10 H 4.295799 2.163933 2.527693 1.121703 0.000000 11 H 3.502677 2.193014 2.519237 1.118385 1.804622 12 C 3.927711 2.503368 3.484080 1.523074 2.177092 13 H 4.944507 3.249739 4.168045 2.177115 2.285886 14 H 4.282326 3.280977 4.180608 2.186391 2.924928 15 C 3.249626 1.574824 2.223219 2.490712 2.670810 16 H 4.193973 2.219492 2.548779 2.752811 2.451270 17 C 3.824831 2.543220 3.520730 2.926691 3.267584 18 H 4.894158 3.340978 4.260406 3.357141 3.398486 19 C 3.246671 2.538001 2.835370 3.847005 4.112090 20 C 4.065026 3.507754 4.358395 4.274585 4.703073 21 O 3.528826 3.176219 3.045496 4.611157 4.815639 22 O 4.904091 4.631572 5.523544 5.290872 5.769494 23 O 3.713170 3.471585 4.020397 4.642461 5.045727 11 12 13 14 15 11 H 0.000000 12 C 2.186393 0.000000 13 H 2.924485 1.121694 0.000000 14 H 2.317365 1.118390 1.804630 0.000000 15 C 3.487615 2.927168 3.268914 3.969856 0.000000 16 H 3.760372 3.358038 3.400453 4.446060 1.116304 17 C 3.969693 2.490844 2.671498 3.487736 1.551431 18 H 4.445316 2.752828 2.451877 3.760688 2.238370 19 C 4.709415 4.274808 4.704192 5.240394 1.519967 20 C 5.240648 3.847035 4.112518 4.709322 2.418358 21 O 5.331416 5.291065 5.770706 6.218001 2.513031 22 O 6.218428 4.611099 4.815695 5.331351 3.629399 23 O 5.536836 4.642525 5.046446 5.536515 2.414590 16 17 18 19 20 16 H 0.000000 17 C 2.238381 0.000000 18 H 2.426272 1.116301 0.000000 19 C 2.181109 2.418349 3.207973 0.000000 20 C 3.207809 1.519964 2.181134 2.280566 0.000000 21 O 2.912275 3.629387 4.382470 1.220838 3.401518 22 O 4.382246 2.513026 2.912209 3.401524 1.220838 23 O 3.198589 2.414575 3.198722 1.400364 1.400359 21 22 23 21 O 0.000000 22 O 4.419911 0.000000 23 O 2.221474 2.221480 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050810 0.9029277 0.6721887 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 474.2637101209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.154879557672 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 -0.012895556 0.002446780 -0.009707163 2 1 -0.000941929 0.000151455 -0.000714746 3 6 0.002492034 0.000014043 -0.002154534 4 1 0.002902861 -0.000339965 0.000014659 5 6 0.002490492 -0.000015750 -0.002157340 6 1 0.002902403 0.000339308 0.000013990 7 6 -0.012900555 -0.002450163 -0.009709791 8 1 -0.000943150 -0.000151737 -0.000715361 9 6 -0.004841194 0.000076960 0.000514897 10 1 0.001139438 0.000213999 0.000335231 11 1 -0.001555236 0.000042486 0.001672533 12 6 -0.004855277 -0.000068954 0.000505827 13 1 0.001135089 -0.000211896 0.000334943 14 1 -0.001556420 -0.000042128 0.001668307 15 6 0.007256908 0.000685373 0.012320020 16 1 -0.000171887 -0.001022730 0.000450535 17 6 0.007255732 -0.000692164 0.012322107 18 1 -0.000171585 0.001021399 0.000450534 19 6 0.006077365 0.000259267 0.005815313 20 6 0.006072571 -0.000258373 0.005812784 21 8 -0.000588669 -0.001796831 -0.003374225 22 8 -0.000587320 0.001797889 -0.003372099 23 8 0.002283886 0.000001733 -0.010326419 ------------------------------------------------------------------- Cartesian Forces: Max 0.012900555 RMS 0.004392788 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 = 0.000008438 at pt 33 Maximum DWI gradient std dev = 0.007697168 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25809 NET REACTION COORDINATE UP TO THIS POINT = 4.14000 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154695 -1.284224 0.079598 2 1 0 1.153913 -2.401569 0.121081 3 6 0 0.925821 -0.671505 1.433511 4 1 0 0.725266 -1.315079 2.295593 5 6 0 0.926030 0.672246 1.433206 6 1 0 0.725684 1.316266 2.295005 7 6 0 1.154903 1.284298 0.078994 8 1 0 1.154415 2.401660 0.119990 9 6 0 2.463777 0.761423 -0.527359 10 1 0 2.550740 1.145527 -1.576944 11 1 0 3.336737 1.158181 0.048834 12 6 0 2.463875 -0.761923 -0.526562 13 1 0 2.551561 -1.147152 -1.575666 14 1 0 3.336500 -1.157958 0.050643 15 6 0 0.002731 0.775730 -0.826792 16 1 0 0.099065 1.201898 -1.855263 17 6 0 0.002789 -0.775816 -0.826623 18 1 0 0.099415 -1.202190 -1.854978 19 6 0 -1.341390 1.140612 -0.224801 20 6 0 -1.341420 -1.140677 -0.224824 21 8 0 -1.872582 2.208745 0.032624 22 8 0 -1.872681 -2.208812 0.032453 23 8 0 -2.056465 -0.000030 0.155408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118115 0.000000 3 C 1.503625 2.183488 0.000000 4 H 2.257431 2.468340 1.094347 0.000000 5 C 2.390045 3.349917 1.343751 2.175656 0.000000 6 H 3.443054 4.328004 2.175652 2.631345 1.094348 7 C 2.568522 3.686108 2.390055 3.443060 1.503623 8 H 3.686105 4.803229 3.349916 4.327998 2.183476 9 C 2.503351 3.484356 2.874649 3.911948 2.493278 10 H 3.255268 4.173285 3.873605 4.937964 3.453214 11 H 3.275301 4.176334 3.328303 4.240840 2.822079 12 C 1.534334 2.196333 2.493125 3.360551 2.874457 13 H 2.170236 2.530994 3.453175 4.283713 3.873742 14 H 2.185648 2.513009 2.821406 3.447177 3.327386 15 C 2.528235 3.509831 2.838231 3.826595 2.443518 16 H 3.322476 4.243067 3.874171 4.894580 3.431972 17 C 1.551323 2.205970 2.443578 3.249771 2.838324 18 H 2.205205 2.540725 3.432016 4.199009 3.874140 19 C 3.493269 4.346633 3.342755 4.080916 2.847726 20 C 2.518703 2.817123 2.847908 3.264063 3.343215 21 O 4.622493 5.515659 4.253162 4.928202 3.486357 22 O 3.165768 3.034021 3.486816 3.559479 4.253867 23 O 3.459255 4.009375 3.313375 3.748036 3.313608 6 7 8 9 10 6 H 0.000000 7 C 2.257423 0.000000 8 H 2.468315 1.118114 0.000000 9 C 3.360737 1.534345 2.196330 0.000000 10 H 4.283921 2.170196 2.531241 1.121039 0.000000 11 H 3.447880 2.185685 2.512734 1.118693 1.805853 12 C 3.911703 2.503423 3.484390 1.523347 2.179270 13 H 4.938051 3.255842 4.173887 2.179292 2.292680 14 H 4.239729 3.274872 4.175786 2.186265 2.927884 15 C 3.249686 1.551318 2.205996 2.479236 2.681759 16 H 4.198864 2.205206 2.540633 2.747583 2.468066 17 C 3.826741 2.528157 3.509796 2.917040 3.278200 18 H 4.894609 3.322187 4.242790 3.347919 3.405595 19 C 3.263904 2.518812 2.817474 3.835964 4.120315 20 C 4.081548 3.493485 4.346981 4.264861 4.712098 21 O 3.558915 3.165820 3.034396 4.605685 4.825653 22 O 4.929180 4.622796 5.516106 5.285883 5.780000 23 O 3.748448 3.459511 4.009878 4.634498 5.053680 11 12 13 14 15 11 H 0.000000 12 C 2.186268 0.000000 13 H 2.927467 1.121031 0.000000 14 H 2.316140 1.118697 1.805859 0.000000 15 C 3.468225 2.917490 3.279455 3.952601 0.000000 16 H 3.756330 3.348786 3.407484 4.436483 1.117431 17 C 3.952465 2.479349 2.682386 3.468322 1.551546 18 H 4.435776 2.747580 2.468616 3.756603 2.231297 19 C 4.686156 4.265061 4.713149 5.219382 1.517298 20 C 5.219654 3.835984 4.120694 4.686055 2.416966 21 O 5.314222 5.286059 5.781149 6.202382 2.511758 22 O 6.202818 4.605616 4.825669 5.314150 3.628080 23 O 5.517195 4.634548 5.054345 5.516868 2.409732 16 17 18 19 20 16 H 0.000000 17 C 2.231305 0.000000 18 H 2.404088 1.117429 0.000000 19 C 2.176482 2.416962 3.197205 0.000000 20 C 3.197028 1.517295 2.176509 2.281290 0.000000 21 O 2.909511 3.628075 4.368787 1.220385 3.401036 22 O 4.368546 2.511748 2.909441 3.401043 1.220385 23 O 3.183354 2.409721 3.183498 1.398913 1.398907 21 22 23 21 O 0.000000 22 O 4.417557 0.000000 23 O 2.219815 2.219822 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085562 0.9067313 0.6737755 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 474.7880347642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.157169053627 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.51D-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 -0.004941570 -0.000545712 -0.003276864 2 1 -0.000561209 -0.000055784 -0.000377860 3 6 0.003593287 -0.000200713 -0.001058349 4 1 0.002062354 0.000009825 -0.000086644 5 6 0.003592082 0.000199813 -0.001061270 6 1 0.002061937 -0.000010156 -0.000087059 7 6 -0.004943427 0.000543605 -0.003280880 8 1 -0.000562171 0.000055597 -0.000378496 9 6 -0.003267915 0.000201711 0.001070723 10 1 0.000683212 0.000164512 0.000370602 11 1 -0.000964137 -0.000150317 0.001016430 12 6 -0.003278712 -0.000193927 0.001060573 13 1 0.000679730 -0.000162302 0.000369363 14 1 -0.000964365 0.000150030 0.001012736 15 6 0.000878288 -0.000473952 0.004551294 16 1 -0.000226552 -0.000487329 0.000188763 17 6 0.000877702 0.000466733 0.004552853 18 1 -0.000226284 0.000486191 0.000188862 19 6 0.003188896 0.000318823 0.003988211 20 6 0.003185269 -0.000318515 0.003986647 21 8 -0.000604180 -0.000743218 -0.002552536 22 8 -0.000604384 0.000743732 -0.002550565 23 8 0.000342147 0.000001353 -0.007646531 ------------------------------------------------------------------- Cartesian Forces: Max 0.007646531 RMS 0.002110601 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 = 0.000004326 at pt 33 Maximum DWI gradient std dev = 0.015610837 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25594 NET REACTION COORDINATE UP TO THIS POINT = 4.39593 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147208 -1.286549 0.075308 2 1 0 1.142588 -2.404160 0.114565 3 6 0 0.936644 -0.671621 1.431937 4 1 0 0.772668 -1.316520 2.300639 5 6 0 0.936850 0.672361 1.431625 6 1 0 0.773077 1.317705 2.300037 7 6 0 1.147412 1.286620 0.074694 8 1 0 1.143064 2.404248 0.113456 9 6 0 2.457914 0.761836 -0.524157 10 1 0 2.564349 1.149699 -1.569742 11 1 0 3.320552 1.154206 0.071273 12 6 0 2.457990 -0.762318 -0.523389 13 1 0 2.565076 -1.151255 -1.568501 14 1 0 3.320305 -1.153995 0.072970 15 6 0 0.002267 0.774958 -0.820525 16 1 0 0.092495 1.194647 -1.852890 17 6 0 0.002323 -0.775061 -0.820352 18 1 0 0.092849 -1.194970 -1.852598 19 6 0 -1.337363 1.141223 -0.218147 20 6 0 -1.337402 -1.141289 -0.218172 21 8 0 -1.874027 2.208577 0.028795 22 8 0 -1.874129 -2.208643 0.028628 23 8 0 -2.058482 -0.000028 0.143863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118310 0.000000 3 C 1.504299 2.186224 0.000000 4 H 2.256829 2.469559 1.094270 0.000000 5 C 2.391898 3.352903 1.343982 2.176647 0.000000 6 H 3.445509 4.331871 2.176642 2.634225 1.094271 7 C 2.573169 3.690998 2.391911 3.445519 1.504298 8 H 3.690996 4.808408 3.352905 4.331868 2.186213 9 C 2.504634 3.487346 2.862755 3.890899 2.479260 10 H 3.263401 4.181891 3.869975 4.926684 3.447436 11 H 3.268138 4.172215 3.296675 4.191215 2.786534 12 C 1.533429 2.198389 2.479116 3.335054 2.862561 13 H 2.175031 2.534947 3.447385 4.267351 3.870072 14 H 2.177137 2.511393 2.785914 3.388124 3.295813 15 C 2.522542 3.504499 2.835354 3.835292 2.440523 16 H 3.314619 4.233791 3.871128 4.901061 3.431291 17 C 1.540970 2.197325 2.440586 3.259938 2.835449 18 H 2.199291 2.536498 3.431334 4.210262 3.871096 19 C 3.486157 4.339424 3.343694 4.103294 2.848443 20 C 2.506096 2.802839 2.848637 3.290518 3.344155 21 O 4.620165 5.512228 4.261950 4.959090 3.496987 22 O 3.159259 3.024267 3.497450 3.600479 4.262650 23 O 3.454893 4.003443 3.328806 3.794765 3.329031 6 7 8 9 10 6 H 0.000000 7 C 2.256822 0.000000 8 H 2.469535 1.118309 0.000000 9 C 3.335228 1.533439 2.198386 0.000000 10 H 4.267561 2.175001 2.535173 1.120274 0.000000 11 H 3.388769 2.177173 2.511143 1.119212 1.806875 12 C 3.890651 2.504688 3.487369 1.524154 2.182196 13 H 4.926724 3.263907 4.182427 2.182213 2.300955 14 H 4.190168 3.267731 4.171704 2.184190 2.928648 15 C 3.259851 1.540965 2.197345 2.473502 2.695556 16 H 4.210123 2.199293 2.536404 2.747374 2.488424 17 C 3.835434 2.522472 3.504468 2.911995 3.290937 18 H 4.901084 3.314340 4.233520 3.344754 3.418449 19 C 3.290343 2.506194 2.803161 3.826449 4.129194 20 C 4.103918 3.486375 4.339760 4.256752 4.722184 21 O 3.599910 3.159305 3.024615 4.600493 4.834845 22 O 4.960053 4.620465 5.512659 5.281659 5.790798 23 O 3.795159 3.455142 4.003919 4.628663 5.062498 11 12 13 14 15 11 H 0.000000 12 C 2.184194 0.000000 13 H 2.928268 1.120267 0.000000 14 H 2.308202 1.119215 1.806877 0.000000 15 C 3.456899 2.912401 3.292074 3.940631 0.000000 16 H 3.758243 3.345572 3.420203 4.432134 1.118060 17 C 3.940522 2.473591 2.696100 3.456967 1.550019 18 H 4.431476 2.747339 2.488881 3.758452 2.225758 19 C 4.666916 4.256917 4.723128 5.200640 1.513809 20 C 5.200924 3.826457 4.129506 4.666815 2.414444 21 O 5.300675 5.281808 5.791844 6.187885 2.509400 22 O 6.188319 4.600417 4.834815 5.300603 3.625437 23 O 5.501957 4.628696 5.063082 5.501638 2.403608 16 17 18 19 20 16 H 0.000000 17 C 2.225762 0.000000 18 H 2.389617 1.118057 0.000000 19 C 2.172495 2.414447 3.189786 0.000000 20 C 3.189593 1.513804 2.172521 2.282512 0.000000 21 O 2.904480 3.625442 4.358024 1.219931 3.401552 22 O 4.357764 2.509381 2.904402 3.401561 1.219931 23 O 3.168750 2.403602 3.168907 1.397683 1.397677 21 22 23 21 O 0.000000 22 O 4.417220 0.000000 23 O 2.219279 2.219289 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3100925 0.9086320 0.6741620 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 475.0437398870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.158294263635 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-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 -0.001351607 -0.000847150 -0.000485151 2 1 -0.000210034 -0.000061635 -0.000090830 3 6 0.003893462 -0.000236231 0.000165476 4 1 0.001143004 0.000220576 -0.000172810 5 6 0.003892201 0.000236566 0.000163408 6 1 0.001142644 -0.000220593 -0.000172919 7 6 -0.001352639 0.000846565 -0.000487994 8 1 -0.000210698 0.000061532 -0.000091284 9 6 -0.001156774 0.000181853 0.001027695 10 1 0.000242552 0.000043788 0.000263975 11 1 -0.000360054 -0.000131303 0.000350599 12 6 -0.001163844 -0.000175620 0.001017190 13 1 0.000240026 -0.000042026 0.000261787 14 1 -0.000359259 0.000130346 0.000347920 15 6 -0.000643542 -0.000188861 0.001077759 16 1 -0.000164045 -0.000095364 0.000062198 17 6 -0.000644550 0.000183323 0.001079541 18 1 -0.000164018 0.000094539 0.000062362 19 6 0.000169001 0.000197929 0.001346691 20 6 0.000166641 -0.000198516 0.001346888 21 8 -0.000705588 0.000164187 -0.001398379 22 8 -0.000708016 -0.000164571 -0.001396386 23 8 -0.001694864 0.000000665 -0.004277734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277734 RMS 0.001061590 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 = 0.000000379 at pt 21 Maximum DWI gradient std dev = 0.029875864 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25234 NET REACTION COORDINATE UP TO THIS POINT = 4.64827 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143818 -1.288743 0.074751 2 1 0 1.135916 -2.406363 0.112658 3 6 0 0.953953 -0.671699 1.433348 4 1 0 0.817980 -1.315668 2.307232 5 6 0 0.954151 0.672443 1.433031 6 1 0 0.818373 1.316857 2.306617 7 6 0 1.144015 1.288813 0.074130 8 1 0 1.136360 2.406452 0.111529 9 6 0 2.455150 0.762263 -0.520861 10 1 0 2.571666 1.151683 -1.564168 11 1 0 3.313026 1.151416 0.083861 12 6 0 2.455201 -0.762723 -0.520144 13 1 0 2.572269 -1.153140 -1.563010 14 1 0 3.312790 -1.151244 0.085397 15 6 0 -0.000329 0.774563 -0.816163 16 1 0 0.087165 1.192350 -1.849948 17 6 0 -0.000279 -0.774688 -0.815981 18 1 0 0.087513 -1.192712 -1.849643 19 6 0 -1.339445 1.141597 -0.216021 20 6 0 -1.339492 -1.141668 -0.216040 21 8 0 -1.877007 2.209640 0.025129 22 8 0 -1.877120 -2.209708 0.024969 23 8 0 -2.066348 -0.000027 0.132029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118291 0.000000 3 C 1.504186 2.187783 0.000000 4 H 2.256294 2.471205 1.094010 0.000000 5 C 2.393145 3.354918 1.344142 2.176087 0.000000 6 H 3.446199 4.333205 2.176083 2.632525 1.094010 7 C 2.577555 3.695386 2.393158 3.446210 1.504185 8 H 3.695385 4.812815 3.354920 4.333204 2.187774 9 C 2.506186 3.490260 2.851100 3.872497 2.465514 10 H 3.268101 4.187220 3.863524 4.914364 3.439365 11 H 3.264954 4.171143 3.272627 4.153930 2.759342 12 C 1.533076 2.200569 2.465393 3.313652 2.850920 13 H 2.177412 2.538019 3.439316 4.252377 3.863589 14 H 2.173352 2.512936 2.758812 3.344796 3.271869 15 C 2.521910 3.503149 2.839476 3.846334 2.445472 16 H 3.313126 4.231128 3.873762 4.909826 3.435101 17 C 1.538381 2.194464 2.445536 3.273631 2.839573 18 H 2.197339 2.534309 3.435142 4.222358 3.873733 19 C 3.486789 4.338602 3.356804 4.130307 2.863574 20 C 2.504600 2.799132 2.863782 3.324434 3.357266 21 O 4.622393 5.512971 4.277794 4.989864 3.515767 22 O 3.158595 3.020720 3.516245 3.643020 4.278496 23 O 3.459659 4.005662 3.356605 3.844707 3.356820 6 7 8 9 10 6 H 0.000000 7 C 2.256287 0.000000 8 H 2.471183 1.118291 0.000000 9 C 3.313797 1.533083 2.200564 0.000000 10 H 4.252564 2.177386 2.538210 1.119693 0.000000 11 H 3.345342 2.173380 2.512719 1.119411 1.807101 12 C 3.872266 2.506226 3.490275 1.524986 2.183690 13 H 4.914372 3.268527 4.187673 2.183703 2.304823 14 H 4.153006 3.264596 4.170699 2.182797 2.928106 15 C 3.273547 1.538375 2.194478 2.473203 2.704975 16 H 4.222227 2.197342 2.534214 2.749327 2.501213 17 C 3.846475 2.521853 3.503123 2.911777 3.299332 18 H 4.909847 3.312863 4.230869 3.345638 3.427637 19 C 3.324244 2.504683 2.799420 3.825673 4.136954 20 C 4.130924 3.487011 4.338928 4.256428 4.730123 21 O 3.642434 3.158623 3.021022 4.600064 4.841056 22 O 4.990818 4.622697 5.513391 5.281961 5.797931 23 O 3.845080 3.459898 4.006108 4.631555 5.070966 11 12 13 14 15 11 H 0.000000 12 C 2.182800 0.000000 13 H 2.927778 1.119687 0.000000 14 H 2.302661 1.119414 1.807103 0.000000 15 C 3.454039 2.912130 3.300315 3.936788 0.000000 16 H 3.761313 3.346384 3.429198 4.432003 1.118443 17 C 3.936697 2.473266 2.705417 3.454085 1.549250 18 H 4.431401 2.749255 2.501547 3.761451 2.223953 19 C 4.662136 4.256555 4.730931 5.195312 1.512652 20 C 5.195585 3.825673 4.137189 4.662047 2.413596 21 O 5.297143 5.282072 5.798838 6.183297 2.507815 22 O 6.183708 4.599991 4.840979 5.297090 3.624323 23 O 5.501437 4.631570 5.071449 5.501146 2.401560 16 17 18 19 20 16 H 0.000000 17 C 2.223955 0.000000 18 H 2.385062 1.118441 0.000000 19 C 2.169680 2.413600 3.186523 0.000000 20 C 3.186322 1.512645 2.169702 2.283265 0.000000 21 O 2.899786 3.624332 4.353171 1.219770 3.402697 22 O 4.352899 2.507790 2.899696 3.402707 1.219770 23 O 3.160319 2.401554 3.160481 1.397438 1.397432 21 22 23 21 O 0.000000 22 O 4.419348 0.000000 23 O 2.220339 2.220351 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098400 0.9067774 0.6726480 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 474.9045385307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000661 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) = -0.158889899226 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=7.07D-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 -0.000263572 -0.000178672 0.000235801 2 1 -0.000054562 -0.000007397 0.000004621 3 6 0.002987286 -0.000131533 0.000629469 4 1 0.000610380 0.000134265 -0.000105583 5 6 0.002985424 0.000132503 0.000628817 6 1 0.000610026 -0.000134177 -0.000105526 7 6 -0.000264946 0.000179062 0.000234872 8 1 -0.000055038 0.000007362 0.000004387 9 6 -0.000165852 0.000069172 0.000282817 10 1 0.000054206 0.000006248 0.000069463 11 1 -0.000069238 -0.000026310 0.000073385 12 6 -0.000170231 -0.000065228 0.000273425 13 1 0.000052382 -0.000004985 0.000067468 14 1 -0.000068399 0.000025354 0.000071352 15 6 -0.000414342 -0.000059017 0.000853680 16 1 -0.000044226 -0.000022676 0.000058889 17 6 -0.000415422 0.000055472 0.000855319 18 1 -0.000044387 0.000022141 0.000059078 19 6 -0.000746560 0.000018000 0.000008829 20 6 -0.000747929 -0.000019149 0.000010440 21 8 -0.000836408 0.000218378 -0.000777325 22 8 -0.000839988 -0.000218975 -0.000775118 23 8 -0.002098604 0.000000160 -0.002658557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987286 RMS 0.000733880 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 = 0.031690115 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25340 NET REACTION COORDINATE UP TO THIS POINT = 4.90167 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143732 -1.289254 0.076910 2 1 0 1.134168 -2.406853 0.114242 3 6 0 0.971856 -0.671704 1.437437 4 1 0 0.854994 -1.315326 2.314073 5 6 0 0.972039 0.672454 1.437119 6 1 0 0.855359 1.316520 2.313453 7 6 0 1.143919 1.289327 0.076285 8 1 0 1.134576 2.406944 0.113098 9 6 0 2.454580 0.762505 -0.520856 10 1 0 2.572307 1.152412 -1.563547 11 1 0 3.311947 1.150744 0.085301 12 6 0 2.454609 -0.762945 -0.520200 13 1 0 2.572778 -1.153762 -1.562496 14 1 0 3.311735 -1.150628 0.086658 15 6 0 -0.002262 0.774297 -0.809787 16 1 0 0.085696 1.190748 -1.844538 17 6 0 -0.002219 -0.774443 -0.809595 18 1 0 0.086027 -1.191147 -1.844218 19 6 0 -1.344227 1.141701 -0.216796 20 6 0 -1.344282 -1.141780 -0.216803 21 8 0 -1.881727 2.210381 0.021548 22 8 0 -1.881859 -2.210451 0.021401 23 8 0 -2.076838 -0.000027 0.119439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118263 0.000000 3 C 1.503977 2.188135 0.000000 4 H 2.255870 2.471563 1.093799 0.000000 5 C 2.393312 3.355357 1.344158 2.175780 0.000000 6 H 3.446062 4.333333 2.175778 2.631847 1.093800 7 C 2.578581 3.696387 2.393320 3.446069 1.503975 8 H 3.696387 4.813797 3.355358 4.333331 2.188128 9 C 2.507062 3.491657 2.844353 3.861721 2.457581 10 H 3.270115 4.189461 3.859372 4.906611 3.434416 11 H 3.264171 4.171337 3.259695 4.133466 2.744329 12 C 1.533603 2.201934 2.457484 3.301060 2.844202 13 H 2.179032 2.539939 3.434375 4.243192 3.859420 14 H 2.172452 2.514092 2.743903 3.320253 3.259071 15 C 2.521463 3.502145 2.844265 3.854857 2.451167 16 H 3.310863 4.228339 3.876257 4.915921 3.438532 17 C 1.537571 2.193083 2.451231 3.284003 2.844365 18 H 2.195244 2.532213 3.438572 4.230616 3.876234 19 C 3.490809 4.340998 3.374784 4.156785 2.884565 20 C 2.509628 2.802269 2.884783 3.357420 3.375240 21 O 4.626436 5.515710 4.295822 5.017561 3.537377 22 O 3.163208 3.023840 3.537879 3.680755 4.296525 23 O 3.469292 4.012904 3.388629 3.891282 3.388829 6 7 8 9 10 6 H 0.000000 7 C 2.255865 0.000000 8 H 2.471548 1.118263 0.000000 9 C 3.301174 1.533608 2.201929 0.000000 10 H 4.243345 2.179011 2.540091 1.119416 0.000000 11 H 3.320688 2.172471 2.513912 1.119479 1.807144 12 C 3.861524 2.507095 3.491669 1.525451 2.184266 13 H 4.906609 3.270463 4.189830 2.184277 2.306174 14 H 4.132701 3.263880 4.170976 2.182628 2.928126 15 C 3.283924 1.537567 2.193093 2.473802 2.709157 16 H 4.230496 2.195249 2.532118 2.747206 2.502731 17 C 3.854996 2.521420 3.502126 2.912292 3.302938 18 H 4.915943 3.310622 4.228097 3.343365 3.428211 19 C 3.357216 2.509693 2.802523 3.829776 4.141630 20 C 4.157386 3.491035 4.341315 4.260294 4.734629 21 O 3.680143 3.163205 3.024086 4.603705 4.844610 22 O 5.018505 4.626747 5.516124 5.285567 5.801767 23 O 3.891629 3.469520 4.013319 4.639524 5.076919 11 12 13 14 15 11 H 0.000000 12 C 2.182629 0.000000 13 H 2.927858 1.119411 0.000000 14 H 2.301372 1.119482 1.807146 0.000000 15 C 3.453531 2.912591 3.303758 3.935927 0.000000 16 H 3.759598 3.344030 3.429556 4.429321 1.118874 17 C 3.935845 2.473840 2.709494 3.453560 1.548739 18 H 4.428776 2.747100 2.502937 3.759669 2.222793 19 C 4.665973 4.260386 4.735293 5.198542 1.512447 20 C 5.198788 3.829770 4.141787 4.665904 2.413296 21 O 5.301050 5.285637 5.802523 6.186490 2.507158 22 O 6.186868 4.603646 4.844493 5.301028 3.623876 23 O 5.510394 4.639525 5.077297 5.510143 2.401438 16 17 18 19 20 16 H 0.000000 17 C 2.222794 0.000000 18 H 2.381895 1.118872 0.000000 19 C 2.167171 2.413297 3.183758 0.000000 20 C 3.183559 1.512439 2.167188 2.283481 0.000000 21 O 2.897012 3.623882 4.350119 1.219750 3.403328 22 O 4.349846 2.507134 2.896911 3.403339 1.219749 23 O 3.154632 2.401431 3.154791 1.397610 1.397604 21 22 23 21 O 0.000000 22 O 4.420832 0.000000 23 O 2.221160 2.221172 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3093968 0.9028120 0.6703352 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 474.6073164194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.159298225871 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 0.000127244 -0.000004584 0.000441676 2 1 0.000000708 0.000002722 0.000032438 3 6 0.002087564 -0.000061629 0.000635462 4 1 0.000352063 0.000058934 -0.000027853 5 6 0.002085444 0.000062155 0.000635456 6 1 0.000351684 -0.000058851 -0.000027726 7 6 0.000125668 0.000004980 0.000441673 8 1 0.000000327 -0.000002720 0.000032345 9 6 -0.000040587 0.000021354 -0.000202769 10 1 -0.000022626 0.000005283 -0.000015835 11 1 0.000009526 -0.000002641 -0.000030761 12 6 -0.000043260 -0.000018858 -0.000210329 13 1 -0.000023954 -0.000004216 -0.000017047 14 1 0.000009873 0.000002013 -0.000032514 15 6 -0.000173248 -0.000028547 0.000916182 16 1 -0.000003212 -0.000016655 0.000066516 17 6 -0.000174073 0.000026107 0.000917519 18 1 -0.000003406 0.000016273 0.000066656 19 6 -0.000617722 -0.000012087 -0.000114115 20 6 -0.000618599 0.000011135 -0.000112255 21 8 -0.000881131 0.000055025 -0.000608620 22 8 -0.000884283 -0.000055261 -0.000606153 23 8 -0.001664003 0.000000067 -0.002179945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179945 RMS 0.000573095 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 = 0.020791337 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25688 NET REACTION COORDINATE UP TO THIS POINT = 5.15855 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145549 -1.289341 0.080771 2 1 0 1.135393 -2.406911 0.118077 3 6 0 0.988380 -0.671686 1.442756 4 1 0 0.884934 -1.315214 2.321032 5 6 0 0.988544 0.672438 1.442439 6 1 0 0.885261 1.316405 2.320412 7 6 0 1.145721 1.289416 0.080149 8 1 0 1.135763 2.407005 0.116927 9 6 0 2.454141 0.762645 -0.523680 10 1 0 2.567748 1.152781 -1.566639 11 1 0 3.313882 1.150632 0.079297 12 6 0 2.454150 -0.763065 -0.523086 13 1 0 2.568099 -1.154026 -1.565696 14 1 0 3.313698 -1.150570 0.080481 15 6 0 -0.003099 0.774181 -0.801573 16 1 0 0.086213 1.189036 -1.837349 17 6 0 -0.003062 -0.774347 -0.801370 18 1 0 0.086524 -1.189469 -1.837014 19 6 0 -1.348797 1.141823 -0.217718 20 6 0 -1.348858 -1.141909 -0.217708 21 8 0 -1.887690 2.210479 0.017597 22 8 0 -1.887841 -2.210550 0.017469 23 8 0 -2.087242 -0.000025 0.105764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118239 0.000000 3 C 1.503730 2.188011 0.000000 4 H 2.255518 2.471345 1.093708 0.000000 5 C 2.393192 3.355278 1.344125 2.175643 0.000000 6 H 3.445817 4.333120 2.175642 2.631619 1.093708 7 C 2.578757 3.696536 2.393194 3.445818 1.503729 8 H 3.696536 4.813917 3.355277 4.333117 2.188007 9 C 2.507672 3.492425 2.841238 3.856461 2.453922 10 H 3.271173 4.190623 3.857401 4.902739 3.432078 11 H 3.264221 4.171742 3.253894 4.123779 2.737521 12 C 1.534291 2.202826 2.453848 3.294892 2.841119 13 H 2.180095 2.541154 3.432048 4.238594 3.857440 14 H 2.172586 2.514920 2.737194 3.308484 3.253403 15 C 2.521120 3.501609 2.847908 3.860679 2.455463 16 H 3.308130 4.225553 3.877535 4.919487 3.440651 17 C 1.537107 2.192426 2.455525 3.290968 2.848008 18 H 2.193035 2.530745 3.440688 4.235873 3.877518 19 C 3.495914 4.344821 3.392401 4.179933 2.905100 20 C 2.516523 2.807932 2.905328 3.386010 3.392844 21 O 4.631767 5.519911 4.313900 5.042199 3.559278 22 O 3.170818 3.031274 3.559802 3.714339 4.314597 23 O 3.480502 4.022266 3.420252 3.933315 3.420434 6 7 8 9 10 6 H 0.000000 7 C 2.255515 0.000000 8 H 2.471337 1.118238 0.000000 9 C 3.294979 1.534294 2.202821 0.000000 10 H 4.238714 2.180078 2.541270 1.119320 0.000000 11 H 3.308818 2.172598 2.514775 1.119495 1.807159 12 C 3.856305 2.507699 3.492436 1.525710 2.184576 13 H 4.902734 3.271448 4.190913 2.184585 2.306807 14 H 4.123174 3.263994 4.171459 2.182714 2.928288 15 C 3.290894 1.537104 2.192433 2.472930 2.708859 16 H 4.235761 2.193042 2.530652 2.741280 2.496521 17 C 3.860814 2.521090 3.501598 2.911581 3.302806 18 H 4.919510 3.307912 4.225330 3.337844 3.422823 19 C 3.385794 2.516571 2.808150 3.834022 4.142346 20 C 4.180509 3.496139 4.345125 4.264240 4.735506 21 O 3.713702 3.170781 3.031461 4.608763 4.845561 22 O 5.043120 4.632083 5.520316 5.290135 5.802901 23 O 3.933628 3.480714 4.022646 4.647798 5.078861 11 12 13 14 15 11 H 0.000000 12 C 2.182713 0.000000 13 H 2.928078 1.119317 0.000000 14 H 2.301202 1.119498 1.807161 0.000000 15 C 3.452536 2.911830 3.303471 3.934950 0.000000 16 H 3.754045 3.338429 3.423958 4.423628 1.119335 17 C 3.934874 2.472947 2.709100 3.452551 1.548528 18 H 4.423139 2.741146 2.496615 3.754058 2.221732 19 C 4.672138 4.264300 4.736036 5.204119 1.512267 20 C 5.204334 3.834012 4.142435 4.672089 2.413166 21 O 5.308807 5.290168 5.803513 6.193145 2.507125 22 O 6.193487 4.608720 4.845416 5.308817 3.623769 23 O 5.522396 4.647787 5.079143 5.522187 2.401314 16 17 18 19 20 16 H 0.000000 17 C 2.221732 0.000000 18 H 2.378505 1.119334 0.000000 19 C 2.164413 2.413164 3.180753 0.000000 20 C 3.180561 1.512259 2.164424 2.283732 0.000000 21 O 2.894903 3.623771 4.347039 1.219756 3.403559 22 O 4.346771 2.507103 2.894793 3.403570 1.219756 23 O 3.148565 2.401306 3.148717 1.397770 1.397764 21 22 23 21 O 0.000000 22 O 4.421029 0.000000 23 O 2.221244 2.221255 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090218 0.8984086 0.6679679 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 474.2940583179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.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) = -0.159612318137 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-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 0.000225959 0.000008873 0.000445272 2 1 0.000016605 0.000002326 0.000037269 3 6 0.001492313 -0.000031298 0.000534269 4 1 0.000223093 0.000028613 0.000004208 5 6 0.001490395 0.000031042 0.000534525 6 1 0.000222750 -0.000028591 0.000004370 7 6 0.000224381 -0.000008727 0.000445783 8 1 0.000016288 -0.000002316 0.000037282 9 6 -0.000062493 0.000013131 -0.000344590 10 1 -0.000050787 0.000000874 -0.000028015 11 1 0.000016814 -0.000000957 -0.000068607 12 6 -0.000064021 -0.000011398 -0.000350168 13 1 -0.000051705 0.000000022 -0.000028589 14 1 0.000016793 0.000000638 -0.000070048 15 6 -0.000059218 -0.000011517 0.000835178 16 1 0.000006701 -0.000013586 0.000062131 17 6 -0.000059793 0.000009825 0.000836174 18 1 0.000006522 0.000013310 0.000062214 19 6 -0.000437565 -0.000014534 -0.000063995 20 6 -0.000438134 0.000013950 -0.000062302 21 8 -0.000781003 -0.000023949 -0.000525284 22 8 -0.000783229 0.000024153 -0.000522564 23 8 -0.001170666 0.000000117 -0.001774513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774513 RMS 0.000450249 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 = 0.013820381 at pt 35 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25821 NET REACTION COORDINATE UP TO THIS POINT = 5.41676 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148145 -1.289409 0.085459 2 1 0 1.137895 -2.406945 0.123032 3 6 0 1.003917 -0.671666 1.448545 4 1 0 0.911094 -1.315113 2.328033 5 6 0 1.004061 0.672411 1.448231 6 1 0 0.911380 1.316290 2.327418 7 6 0 1.148302 1.289485 0.084845 8 1 0 1.138225 2.407039 0.121889 9 6 0 2.453371 0.762747 -0.527888 10 1 0 2.560267 1.152960 -1.571503 11 1 0 3.316920 1.150690 0.069605 12 6 0 2.453367 -0.763145 -0.527351 13 1 0 2.560517 -1.154104 -1.570660 14 1 0 3.316763 -1.150675 0.070634 15 6 0 -0.003331 0.774164 -0.792491 16 1 0 0.087552 1.187260 -1.829342 17 6 0 -0.003301 -0.774347 -0.792279 18 1 0 0.087839 -1.187724 -1.828994 19 6 0 -1.352907 1.141987 -0.218424 20 6 0 -1.352972 -1.142078 -0.218395 21 8 0 -1.894203 2.210253 0.013179 22 8 0 -1.894370 -2.210320 0.013076 23 8 0 -2.096905 -0.000023 0.091947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118214 0.000000 3 C 1.503467 2.187722 0.000000 4 H 2.255214 2.470944 1.093681 0.000000 5 C 2.393042 3.355070 1.344077 2.175533 0.000000 6 H 3.445593 4.332794 2.175534 2.631403 1.093681 7 C 2.578894 3.696641 2.393039 3.445590 1.503465 8 H 3.696641 4.813984 3.355067 4.332790 2.187720 9 C 2.508217 3.493010 2.839849 3.853881 2.452286 10 H 3.271816 4.191362 3.856446 4.900769 3.430962 11 H 3.264647 4.172262 3.251529 4.119306 2.734717 12 C 1.534958 2.203529 2.452232 3.291883 2.839760 13 H 2.180787 2.542057 3.430939 4.236310 3.856477 14 H 2.173102 2.515636 2.734473 3.303048 3.251155 15 C 2.520918 3.501433 2.850827 3.865090 2.458867 16 H 3.305330 4.222948 3.878127 4.921773 3.442026 17 C 1.536730 2.192145 2.458927 3.296193 2.850925 18 H 2.190826 2.529728 3.442060 4.239676 3.878115 19 C 3.501328 4.349208 3.409215 4.200891 2.924643 20 C 2.523811 2.814406 2.924877 3.411778 3.409636 21 O 4.637751 5.524871 4.331839 5.065219 3.581098 22 O 3.179656 3.040622 3.581633 3.745804 4.332518 23 O 3.491834 4.032142 3.450588 3.972103 3.450748 6 7 8 9 10 6 H 0.000000 7 C 2.255213 0.000000 8 H 2.470942 1.118213 0.000000 9 C 3.291948 1.534959 2.203524 0.000000 10 H 4.236401 2.180773 2.542143 1.119297 0.000000 11 H 3.303297 2.173108 2.515523 1.119470 1.807142 12 C 3.853762 2.508240 3.493019 1.525892 2.184752 13 H 4.900766 3.272029 4.191584 2.184759 2.307064 14 H 4.118842 3.264476 4.172048 2.182855 2.928418 15 C 3.296123 1.536728 2.192149 2.470937 2.705989 16 H 4.239575 2.190833 2.529639 2.733330 2.486358 17 C 3.865218 2.520900 3.501428 2.909948 3.300543 18 H 4.921795 3.305136 4.222745 3.330609 3.414382 19 C 3.411552 2.523842 2.814588 3.837623 4.140516 20 C 4.201431 3.501546 4.349493 4.267598 4.734083 21 O 3.745152 3.179589 3.040750 4.614046 4.844727 22 O 5.066102 4.638064 5.525258 5.294773 5.802270 23 O 3.972378 3.492027 4.032482 4.655215 5.077961 11 12 13 14 15 11 H 0.000000 12 C 2.182853 0.000000 13 H 2.928257 1.119295 0.000000 14 H 2.301365 1.119472 1.807143 0.000000 15 C 3.450948 2.910152 3.301072 3.933575 0.000000 16 H 3.746485 3.331117 3.415326 4.416293 1.119807 17 C 3.933507 2.470937 2.706151 3.450951 1.548511 18 H 4.415860 2.733178 2.486363 3.746453 2.220734 19 C 4.678709 4.267633 4.734497 5.210151 1.512020 20 C 5.210338 3.837612 4.140551 4.678679 2.413111 21 O 5.318050 5.294774 5.802755 6.201072 2.507359 22 O 6.201381 4.614021 4.844566 5.318088 3.623826 23 O 5.534811 4.655197 5.078163 5.534641 2.400969 16 17 18 19 20 16 H 0.000000 17 C 2.220733 0.000000 18 H 2.374984 1.119806 0.000000 19 C 2.161488 2.413107 3.177616 0.000000 20 C 3.177433 1.512013 2.161493 2.284065 0.000000 21 O 2.892879 3.623825 4.343770 1.219767 3.403627 22 O 4.343509 2.507341 2.892763 3.403636 1.219767 23 O 3.142108 2.400960 3.142253 1.397874 1.397869 21 22 23 21 O 0.000000 22 O 4.420573 0.000000 23 O 2.220949 2.220958 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086435 0.8940519 0.6656970 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 473.9925404753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000513 0.000000 0.000157 Rot= 1.000000 -0.000001 -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) = -0.159853498598 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 0.000208025 0.000009867 0.000366094 2 1 0.000017025 0.000002168 0.000031677 3 6 0.001072391 -0.000020659 0.000407266 4 1 0.000151792 0.000017765 0.000007868 5 6 0.001070908 0.000019724 0.000407683 6 1 0.000151524 -0.000017819 0.000008046 7 6 0.000206639 -0.000009944 0.000366959 8 1 0.000016774 -0.000002169 0.000031779 9 6 -0.000070425 0.000013498 -0.000312706 10 1 -0.000050308 -0.000002495 -0.000017089 11 1 0.000006980 -0.000002573 -0.000069909 12 6 -0.000071180 -0.000012204 -0.000316516 13 1 -0.000050889 0.000003192 -0.000017288 14 1 0.000006793 0.000002466 -0.000070985 15 6 -0.000027683 -0.000006277 0.000665586 16 1 0.000006740 -0.000010255 0.000050013 17 6 -0.000028064 0.000005212 0.000666230 18 1 0.000006584 0.000010073 0.000050046 19 6 -0.000316452 -0.000013026 -0.000031499 20 6 -0.000316809 0.000012827 -0.000030017 21 8 -0.000607812 -0.000042439 -0.000442352 22 8 -0.000609063 0.000042902 -0.000439439 23 8 -0.000773491 0.000000167 -0.001311446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311446 RMS 0.000336339 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 = 0.013326738 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 5.67549 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150979 -1.289487 0.090486 2 1 0 1.140804 -2.406984 0.128432 3 6 0 1.019146 -0.671650 1.454497 4 1 0 0.936027 -1.315017 2.335014 5 6 0 1.019268 0.672376 1.454192 6 1 0 0.936270 1.316161 2.334414 7 6 0 1.151119 1.289560 0.089888 8 1 0 1.141091 2.407075 0.127312 9 6 0 2.452336 0.762838 -0.532586 10 1 0 2.551537 1.153067 -1.576951 11 1 0 3.320195 1.150808 0.058518 12 6 0 2.452323 -0.763213 -0.532102 13 1 0 2.551707 -1.154113 -1.576198 14 1 0 3.320063 -1.150827 0.059412 15 6 0 -0.003381 0.774180 -0.783042 16 1 0 0.089123 1.185462 -1.820986 17 6 0 -0.003357 -0.774376 -0.782823 18 1 0 0.089381 -1.185952 -1.820630 19 6 0 -1.356816 1.142165 -0.218977 20 6 0 -1.356884 -1.142257 -0.218925 21 8 0 -1.900993 2.209938 0.008157 22 8 0 -1.901170 -2.210000 0.008093 23 8 0 -2.105888 -0.000020 0.078660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118187 0.000000 3 C 1.503207 2.187381 0.000000 4 H 2.254942 2.470492 1.093682 0.000000 5 C 2.392895 3.354827 1.344026 2.175432 0.000000 6 H 3.445390 4.332436 2.175434 2.631178 1.093681 7 C 2.579047 3.696759 2.392889 3.445385 1.503205 8 H 3.696759 4.814059 3.354824 4.332432 2.187381 9 C 2.508742 3.493541 2.839065 3.852246 2.451358 10 H 3.272304 4.191951 3.855839 4.899467 3.430268 11 H 3.265204 4.172831 3.250376 4.116672 2.733326 12 C 1.535603 2.204171 2.451318 3.289985 2.839001 13 H 2.181330 2.542852 3.430252 4.234843 3.855865 14 H 2.173734 2.516319 2.733148 3.299841 3.250098 15 C 2.520777 3.501392 2.853518 3.869044 2.461989 16 H 3.302520 4.220419 3.878479 4.923615 3.443141 17 C 1.536392 2.192008 2.462045 3.300855 2.853609 18 H 2.188624 2.528884 3.443171 4.242976 3.878470 19 C 3.506813 4.353764 3.425731 4.221107 2.943802 20 C 2.531164 2.821106 2.944033 3.436552 3.426122 21 O 4.644060 5.530187 4.350018 5.088050 3.603198 22 O 3.189005 3.050720 3.603727 3.776936 4.350660 23 O 3.502863 4.041901 3.479921 4.009190 3.480058 6 7 8 9 10 6 H 0.000000 7 C 2.254942 0.000000 8 H 2.470494 1.118187 0.000000 9 C 3.290032 1.535603 2.204166 0.000000 10 H 4.234910 2.181319 2.542913 1.119293 0.000000 11 H 3.300021 2.173736 2.516234 1.119421 1.807097 12 C 3.852159 2.508760 3.493549 1.526050 2.184875 13 H 4.899467 3.272465 4.192117 2.184880 2.307180 14 H 4.116325 3.265078 4.172673 2.183008 2.928522 15 C 3.300791 1.536389 2.192010 2.468482 2.702120 16 H 4.242887 2.188632 2.528802 2.724585 2.474689 17 C 3.869161 2.520768 3.501391 2.907933 3.297448 18 H 4.923635 3.302351 4.220239 3.322709 3.404791 19 C 3.436324 2.531178 2.821251 3.840818 4.137564 20 C 4.221601 3.507018 4.354024 4.270589 4.731649 21 O 3.776290 3.188913 3.050793 4.619305 4.842992 22 O 5.088874 4.644359 5.530547 5.299350 5.800792 23 O 4.009424 3.503032 4.042196 4.661865 5.075654 11 12 13 14 15 11 H 0.000000 12 C 2.183005 0.000000 13 H 2.928401 1.119292 0.000000 14 H 2.301635 1.119423 1.807097 0.000000 15 C 3.449091 2.908097 3.297861 3.932005 0.000000 16 H 3.738123 3.323142 3.405563 4.408301 1.120285 17 C 3.931945 2.468471 2.702221 3.449087 1.548556 18 H 4.407926 2.724428 2.474634 3.738061 2.219754 19 C 4.685244 4.270603 4.731966 5.216178 1.511744 20 C 5.216339 3.840809 4.137561 4.685230 2.413075 21 O 5.327767 5.299327 5.801169 6.209412 2.507655 22 O 6.209688 4.619297 4.842829 5.327829 3.623924 23 O 5.546818 4.661843 5.075794 5.546682 2.400511 16 17 18 19 20 16 H 0.000000 17 C 2.219753 0.000000 18 H 2.371414 1.120285 0.000000 19 C 2.158483 2.413070 3.174414 0.000000 20 C 3.174242 1.511738 2.158483 2.284423 0.000000 21 O 2.890654 3.623921 4.340290 1.219778 3.403651 22 O 4.340042 2.507640 2.890536 3.403659 1.219778 23 O 3.135617 2.400503 3.135752 1.397957 1.397952 21 22 23 21 O 0.000000 22 O 4.419938 0.000000 23 O 2.220556 2.220563 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082403 0.8897708 0.6634859 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 473.6997385180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000481 0.000000 0.000135 Rot= 1.000000 -0.000001 -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) = -0.160025972473 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=5.74D-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 0.000152844 0.000011791 0.000258523 2 1 0.000012535 0.000002303 0.000022259 3 6 0.000716365 -0.000018269 0.000270053 4 1 0.000100067 0.000014530 -0.000001188 5 6 0.000715361 0.000016880 0.000270574 6 1 0.000099884 -0.000014635 -0.000000996 7 6 0.000151780 -0.000012016 0.000259616 8 1 0.000012360 -0.000002319 0.000022421 9 6 -0.000058877 0.000013384 -0.000217888 10 1 -0.000037447 -0.000003950 -0.000003458 11 1 -0.000003100 -0.000003760 -0.000054494 12 6 -0.000059146 -0.000012420 -0.000220292 13 1 -0.000037765 0.000004449 -0.000003467 14 1 -0.000003337 0.000003781 -0.000055220 15 6 -0.000024271 -0.000005097 0.000463758 16 1 0.000003672 -0.000006822 0.000035150 17 6 -0.000024488 0.000004587 0.000464061 18 1 0.000003543 0.000006726 0.000035140 19 6 -0.000220775 -0.000009380 -0.000010529 20 6 -0.000220928 0.000009525 -0.000009302 21 8 -0.000415646 -0.000040866 -0.000343802 22 8 -0.000416057 0.000041404 -0.000340768 23 8 -0.000446575 0.000000176 -0.000840153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840153 RMS 0.000225466 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 = 0.018361902 at pt 145 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.93429 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153876 -1.289569 0.095635 2 1 0 1.143820 -2.407026 0.133968 3 6 0 1.034410 -0.671646 1.460473 4 1 0 0.960849 -1.314939 2.341904 5 6 0 1.034511 0.672329 1.460182 6 1 0 0.961048 1.316018 2.341333 7 6 0 1.153995 1.289634 0.095068 8 1 0 1.144060 2.407110 0.132904 9 6 0 2.451148 0.762928 -0.537387 10 1 0 2.542379 1.153161 -1.582475 11 1 0 3.323418 1.150943 0.047051 12 6 0 2.451130 -0.763274 -0.536957 13 1 0 2.542489 -1.154103 -1.581811 14 1 0 3.323310 -1.150983 0.047818 15 6 0 -0.003434 0.774200 -0.773391 16 1 0 0.090649 1.183661 -1.812435 17 6 0 -0.003418 -0.774405 -0.773169 18 1 0 0.090867 -1.184163 -1.812079 19 6 0 -1.360662 1.142346 -0.219361 20 6 0 -1.360728 -1.142434 -0.219279 21 8 0 -1.908110 2.209625 0.002238 22 8 0 -1.908287 -2.209674 0.002239 23 8 0 -2.114175 -0.000014 0.066527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118160 0.000000 3 C 1.502958 2.187037 0.000000 4 H 2.254689 2.470043 1.093690 0.000000 5 C 2.392756 3.354583 1.343975 2.175337 0.000000 6 H 3.445203 4.332080 2.175340 2.630957 1.093690 7 C 2.579203 3.696879 2.392749 3.445196 1.502957 8 H 3.696880 4.814136 3.354579 4.332077 2.187037 9 C 2.509259 3.494058 2.838414 3.850823 2.450582 10 H 3.272755 4.192503 3.855310 4.898316 3.429669 11 H 3.265788 4.173409 3.249484 4.114444 2.732235 12 C 1.536238 2.204795 2.450554 3.288329 2.838368 13 H 2.181839 2.543617 3.429658 4.233555 3.855331 14 H 2.174382 2.516991 2.732109 3.297109 3.249283 15 C 2.520658 3.501385 2.856176 3.872907 2.465068 16 H 3.299705 4.217901 3.878760 4.925321 3.444178 17 C 1.536080 2.191918 2.465117 3.305400 2.856256 18 H 2.186429 2.528083 3.444204 4.246121 3.878752 19 C 3.512311 4.358361 3.442205 4.241195 2.962876 20 C 2.538514 2.827851 2.963088 3.461089 3.442546 21 O 4.650682 5.535802 4.368821 5.111508 3.626003 22 O 3.198774 3.061316 3.626491 3.808743 4.369393 23 O 3.513396 4.051270 3.508242 4.045015 3.508353 6 7 8 9 10 6 H 0.000000 7 C 2.254690 0.000000 8 H 2.470047 1.118160 0.000000 9 C 3.288363 1.536238 2.204791 0.000000 10 H 4.233603 2.181831 2.543660 1.119292 0.000000 11 H 3.297236 2.174382 2.516928 1.119364 1.807036 12 C 3.850760 2.509273 3.494063 1.526202 2.184984 13 H 4.898316 3.272872 4.192623 2.184988 2.307264 14 H 4.114193 3.265697 4.173296 2.183160 2.928616 15 C 3.305344 1.536078 2.191919 2.465928 2.698035 16 H 4.246045 2.186437 2.528012 2.715644 2.462680 17 C 3.873007 2.520655 3.501387 2.905836 3.294172 18 H 4.925337 3.299564 4.217750 3.314654 3.394954 19 C 3.460874 2.538515 2.827958 3.843825 4.134238 20 C 4.241622 3.512492 4.358584 4.273406 4.728880 21 O 3.808145 3.198669 3.061342 4.624636 4.840897 22 O 5.112234 4.650950 5.536116 5.303983 5.799000 23 O 4.045204 3.513536 4.051511 4.667865 5.072722 11 12 13 14 15 11 H 0.000000 12 C 2.183157 0.000000 13 H 2.928528 1.119291 0.000000 14 H 2.301926 1.119365 1.807037 0.000000 15 C 3.447173 2.905962 3.294483 3.930387 0.000000 16 H 3.729551 3.315007 3.395563 4.400137 1.120769 17 C 3.930338 2.465913 2.698094 3.447165 1.548605 18 H 4.399826 2.715497 2.462596 3.729478 2.218773 19 C 4.691657 4.273407 4.729115 5.222100 1.511472 20 C 5.222234 3.843819 4.134215 4.691655 2.413042 21 O 5.337762 5.303945 5.799285 6.218000 2.507954 22 O 6.218238 4.624643 4.840749 5.337837 3.624026 23 O 5.558101 4.667844 5.072815 5.557996 2.400020 16 17 18 19 20 16 H 0.000000 17 C 2.218771 0.000000 18 H 2.367824 1.120769 0.000000 19 C 2.155434 2.413037 3.171172 0.000000 20 C 3.171019 1.511467 2.155431 2.284779 0.000000 21 O 2.888023 3.624024 4.336526 1.219791 3.403673 22 O 4.336301 2.507943 2.887912 3.403679 1.219792 23 O 3.129350 2.400014 3.129469 1.398034 1.398031 21 22 23 21 O 0.000000 22 O 4.419299 0.000000 23 O 2.220157 2.220162 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078297 0.8855241 0.6612882 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 473.4112436226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000471 0.000000 0.000132 Rot= 1.000000 -0.000001 -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) = -0.160131043819 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.72D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089926 0.000014185 0.000144437 2 1 0.000007026 0.000002461 0.000011919 3 6 0.000375993 -0.000018451 0.000131975 4 1 0.000052977 0.000013782 -0.000014184 5 6 0.000375414 0.000016905 0.000132530 6 1 0.000052868 -0.000013901 -0.000013985 7 6 0.000089246 -0.000014482 0.000145595 8 1 0.000006932 -0.000002490 0.000012106 9 6 -0.000037172 0.000012075 -0.000109090 10 1 -0.000020845 -0.000004425 0.000008595 11 1 -0.000010925 -0.000004333 -0.000033810 12 6 -0.000037189 -0.000011428 -0.000110491 13 1 -0.000020993 0.000004757 0.000008676 14 1 -0.000011174 0.000004422 -0.000034272 15 6 -0.000024553 -0.000004040 0.000253080 16 1 0.000000299 -0.000003411 0.000019489 17 6 -0.000024610 0.000003986 0.000253097 18 1 0.000000207 0.000003387 0.000019446 19 6 -0.000132491 -0.000000157 0.000005129 20 6 -0.000132443 0.000000666 0.000006049 21 8 -0.000215899 -0.000039489 -0.000221092 22 8 -0.000215738 0.000039845 -0.000218115 23 8 -0.000166855 0.000000137 -0.000397082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397082 RMS 0.000117806 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 = 0.032145337 at pt 195 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 6.19305 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156814 -1.289659 0.100789 2 1 0 1.146908 -2.407078 0.139462 3 6 0 1.049744 -0.671691 1.466375 4 1 0 0.985729 -1.314934 2.348598 5 6 0 1.049810 0.672237 1.466134 6 1 0 0.985858 1.315807 2.348123 7 6 0 1.156897 1.289698 0.100320 8 1 0 1.147071 2.407132 0.138582 9 6 0 2.449896 0.763032 -0.542116 10 1 0 2.533159 1.153305 -1.587850 11 1 0 3.326521 1.151074 0.035637 12 6 0 2.449877 -0.763317 -0.541786 13 1 0 2.533207 -1.154047 -1.587345 14 1 0 3.326449 -1.151134 0.036201 15 6 0 -0.003541 0.774223 -0.763594 16 1 0 0.091995 1.181893 -1.803729 17 6 0 -0.003539 -0.774422 -0.763384 18 1 0 0.092117 -1.182375 -1.803398 19 6 0 -1.364412 1.142535 -0.219384 20 6 0 -1.364466 -1.142597 -0.219230 21 8 0 -1.915945 2.209356 -0.005697 22 8 0 -1.916081 -2.209367 -0.005503 23 8 0 -2.121147 0.000005 0.057453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118132 0.000000 3 C 1.502723 2.186712 0.000000 4 H 2.254453 2.469624 1.093699 0.000000 5 C 2.392626 3.354351 1.343928 2.175247 0.000000 6 H 3.445024 4.331743 2.175249 2.630741 1.093698 7 C 2.579358 3.696997 2.392621 3.445020 1.502722 8 H 3.696997 4.814210 3.354349 4.331741 2.186713 9 C 2.509767 3.494556 2.837761 3.849410 2.449807 10 H 3.273210 4.193045 3.854792 4.897180 3.429077 11 H 3.266352 4.173960 3.248568 4.112212 2.731121 12 C 1.536864 2.205397 2.449792 3.286690 2.837737 13 H 2.182348 2.544361 3.429072 4.232283 3.854804 14 H 2.175012 2.517629 2.731052 3.294386 3.248458 15 C 2.520553 3.501388 2.858817 3.876721 2.468124 16 H 3.296908 4.215394 3.879000 4.926939 3.445165 17 C 1.535800 2.191854 2.468154 3.309870 2.858866 18 H 2.184266 2.527288 3.445181 4.249140 3.878996 19 C 3.517764 4.362941 3.458519 4.261086 2.981714 20 C 2.545759 2.834531 2.981850 3.485234 3.458728 21 O 4.657928 5.541985 4.388933 5.136442 3.650304 22 O 3.209337 3.072785 3.650615 3.842174 4.389290 23 O 3.522803 4.059675 3.534231 4.078124 3.534296 6 7 8 9 10 6 H 0.000000 7 C 2.254453 0.000000 8 H 2.469627 1.118132 0.000000 9 C 3.286708 1.536863 2.205394 0.000000 10 H 4.232309 2.182342 2.544383 1.119288 0.000000 11 H 3.294455 2.175010 2.517594 1.119307 1.806970 12 C 3.849375 2.509775 3.494560 1.526349 2.185092 13 H 4.897180 3.273275 4.193112 2.185094 2.307352 14 H 4.112074 3.266302 4.173898 2.183307 2.928701 15 C 3.309835 1.535799 2.191853 2.463438 2.694058 16 H 4.249095 2.184271 2.527245 2.706808 2.450857 17 C 3.876782 2.520553 3.501390 2.903802 3.291005 18 H 4.926948 3.296824 4.215303 3.306745 3.385344 19 C 3.485095 2.545754 2.834588 3.846703 4.130844 20 C 4.261346 3.517875 4.363075 4.276100 4.726073 21 O 3.841791 3.209263 3.072784 4.630352 4.838696 22 O 5.136891 4.658095 5.542176 5.308941 5.797165 23 O 4.078233 3.522885 4.059815 4.672914 5.069486 11 12 13 14 15 11 H 0.000000 12 C 2.183304 0.000000 13 H 2.928652 1.119288 0.000000 14 H 2.302208 1.119308 1.806970 0.000000 15 C 3.445301 2.903874 3.291182 3.928804 0.000000 16 H 3.721072 3.306955 3.385698 4.392044 1.121252 17 C 3.928775 2.463428 2.694087 3.445296 1.548645 18 H 4.391857 2.706715 2.450796 3.721022 2.217796 19 C 4.697868 4.276098 4.726207 5.227850 1.511221 20 C 5.227929 3.846700 4.130825 4.697871 2.413016 21 O 5.348376 5.308915 5.797330 6.227145 2.508247 22 O 6.227289 4.630361 4.838603 5.348431 3.624130 23 O 5.567992 4.672902 5.069537 5.567933 2.399539 16 17 18 19 20 16 H 0.000000 17 C 2.217795 0.000000 18 H 2.364269 1.121252 0.000000 19 C 2.152399 2.413014 3.167931 0.000000 20 C 3.167834 1.511218 2.152395 2.285133 0.000000 21 O 2.884514 3.624130 4.332191 1.219818 3.403721 22 O 4.332047 2.508240 2.884440 3.403723 1.219818 23 O 3.123918 2.399537 3.123992 1.398093 1.398092 21 22 23 21 O 0.000000 22 O 4.418722 0.000000 23 O 2.219758 2.219761 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074244 0.8812996 0.6590864 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 473.1268164761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000465 0.000000 0.000135 Rot= 1.000000 -0.000002 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170367681 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=4.11D-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 0.000026573 0.000016468 0.000031310 2 1 0.000001379 0.000002566 0.000001689 3 6 0.000042031 -0.000018609 -0.000000708 4 1 0.000007167 0.000013493 -0.000027007 5 6 0.000041795 0.000017508 -0.000000283 6 1 0.000007114 -0.000013509 -0.000026785 7 6 0.000026330 -0.000016711 0.000032161 8 1 0.000001392 -0.000002607 0.000001837 9 6 -0.000011838 0.000010174 -0.000002848 10 1 -0.000003840 -0.000004541 0.000018905 11 1 -0.000017022 -0.000004553 -0.000012444 12 6 -0.000011781 -0.000009946 -0.000003467 13 1 -0.000003927 0.000004754 0.000019139 14 1 -0.000017416 0.000004746 -0.000012812 15 6 -0.000020808 -0.000000596 0.000041145 16 1 -0.000002303 -0.000000153 0.000003594 17 6 -0.000020478 0.000000837 0.000041048 18 1 -0.000002316 0.000000160 0.000003531 19 6 -0.000051550 0.000031811 0.000013681 20 6 -0.000051029 -0.000030195 0.000014009 21 8 0.000008382 -0.000056987 -0.000049569 22 8 0.000007962 0.000055875 -0.000047284 23 8 0.000044185 0.000000013 -0.000038843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056987 RMS 0.000023718 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 191 Maximum DWI gradient std dev = 0.125132244 at pt 616 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 6.45068 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000294 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397925 -1.361061 0.299133 2 1 0 1.238206 -2.445400 0.182335 3 6 0 0.929105 -0.703003 1.421773 4 1 0 0.419355 -1.251045 2.229030 5 6 0 0.929323 0.703752 1.421484 6 1 0 0.419827 1.252342 2.228533 7 6 0 1.398192 1.361199 0.298536 8 1 0 1.238950 2.445550 0.181261 9 6 0 2.482897 0.761150 -0.527590 10 1 0 2.429394 1.144135 -1.581096 11 1 0 3.460649 1.128374 -0.105145 12 6 0 2.483176 -0.761730 -0.526768 13 1 0 2.430950 -1.145854 -1.579912 14 1 0 3.460581 -1.128208 -0.102849 15 6 0 -0.207471 0.697810 -1.049944 16 1 0 0.238979 1.355078 -1.800530 17 6 0 -0.207374 -0.697874 -1.049778 18 1 0 0.239322 -1.355233 -1.800147 19 6 0 -1.386174 1.139551 -0.254386 20 6 0 -1.386172 -1.139623 -0.254369 21 8 0 -1.867119 2.219764 0.046741 22 8 0 -1.867243 -2.219840 0.046543 23 8 0 -2.073687 -0.000036 0.208577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102245 0.000000 3 C 1.383168 2.160486 0.000000 4 H 2.166612 2.507182 1.100845 0.000000 5 C 2.396396 3.398244 1.406755 2.175645 0.000000 6 H 3.392512 4.304645 2.175683 2.503387 1.100847 7 C 2.722260 3.811731 2.396379 3.392455 1.383144 8 H 3.811751 4.890950 3.398272 4.304638 2.160528 9 C 2.522778 3.512152 2.891025 3.988244 2.493146 10 H 3.297756 4.172935 3.831450 4.928915 3.385209 11 H 3.258152 4.218265 3.477662 4.512148 2.986388 12 C 1.489657 2.210774 2.493070 3.477529 2.890983 13 H 2.155055 2.493386 3.385523 4.308784 3.832010 14 H 2.114322 2.599091 2.985572 3.834293 3.476627 15 C 2.938750 3.672637 3.059978 3.865568 2.720348 16 H 3.623417 4.401573 3.885255 4.802267 3.358895 17 C 2.199173 2.581018 2.720327 3.383692 3.060028 18 H 2.397784 2.473150 3.358865 4.034542 3.885154 19 C 3.782943 4.464301 3.400740 3.891304 2.891364 20 C 2.847209 2.963634 2.891470 3.072396 3.401181 21 O 4.852476 5.605818 4.272253 4.694344 3.465299 22 O 3.385650 3.116590 3.465778 3.306107 4.273012 23 O 3.729971 4.116933 3.314026 3.444200 3.314291 6 7 8 9 10 6 H 0.000000 7 C 2.166550 0.000000 8 H 2.507196 1.102238 0.000000 9 C 3.477606 1.489674 2.210674 0.000000 10 H 4.308520 2.154881 2.493339 1.122237 0.000000 11 H 3.835104 2.114449 2.598640 1.126637 1.800602 12 C 3.988180 2.522924 3.512271 1.522880 2.178721 13 H 4.929524 3.298555 4.173820 2.178702 2.289990 14 H 4.510936 3.257561 4.217595 2.169318 2.900363 15 C 3.383699 2.199236 2.581200 2.741340 2.726607 16 H 4.034428 2.397893 2.473169 2.647319 2.211462 17 C 3.865754 2.938635 3.672659 3.104672 3.260037 18 H 4.802321 3.623045 4.401270 3.336481 3.330352 19 C 3.072336 2.847376 2.964236 3.897120 4.039646 20 C 3.892035 3.783187 4.464807 4.319408 4.640507 21 O 3.305487 3.385674 3.117168 4.623856 4.718776 22 O 4.695510 4.852876 5.606464 5.304681 5.694438 23 O 3.444747 3.730281 4.117668 4.678013 4.978935 11 12 13 14 15 11 H 0.000000 12 C 2.169265 0.000000 13 H 2.899539 1.122226 0.000000 14 H 2.256583 1.126647 1.800602 0.000000 15 C 3.812235 3.105407 3.262089 4.205465 0.000000 16 H 3.647586 3.337629 3.332876 4.407669 1.093023 17 C 4.204986 2.741656 2.728090 3.812579 1.395684 18 H 4.406618 2.647380 2.212595 3.648133 2.231012 19 C 4.849133 4.319831 4.642255 5.353198 1.489090 20 C 5.353294 3.897289 4.040733 4.849135 2.323453 21 O 5.440525 5.305024 5.696207 6.294099 2.504694 22 O 6.294440 4.623950 4.719455 5.440559 3.531261 23 O 5.656908 4.678238 4.980296 5.656667 2.356613 16 17 18 19 20 16 H 0.000000 17 C 2.231025 0.000000 18 H 2.710311 1.093028 0.000000 19 C 2.253472 2.323436 3.354931 0.000000 20 C 3.354887 1.489088 2.253474 2.279175 0.000000 21 O 2.931849 3.531249 4.541882 1.220182 3.406973 22 O 4.541793 2.504688 2.931795 3.406978 1.220182 23 O 3.349816 2.356600 3.349857 1.409137 1.409133 21 22 23 21 O 0.000000 22 O 4.439605 0.000000 23 O 2.235257 2.235264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556689 0.8559585 0.6498634 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 468.4203396651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= -0.005956 0.000001 -0.004591 Rot= 0.999999 0.000006 0.001512 0.000001 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.522435885814E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.71D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.58D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.47D-07 Max=3.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=5.31D-08 Max=7.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.29D-08 Max=1.88D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.10D-09 Max=4.30D-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 0.006191427 -0.002320762 0.005967493 2 1 0.000239158 -0.000034962 0.000132462 3 6 0.000286182 -0.001939205 -0.000951226 4 1 -0.000406202 0.000142456 -0.000281609 5 6 0.000283274 0.001942331 -0.000943502 6 1 -0.000405618 -0.000148773 -0.000277069 7 6 0.006219377 0.002302058 0.005938318 8 1 0.000227697 0.000038041 0.000138627 9 6 -0.000105262 -0.000037944 0.000094456 10 1 -0.000199200 0.000023393 0.000045297 11 1 0.000111328 -0.000074287 -0.000224364 12 6 -0.000121556 0.000057771 0.000110214 13 1 -0.000218796 -0.000029263 0.000051224 14 1 0.000115370 0.000079081 -0.000231580 15 6 -0.005586939 -0.001783315 -0.006367244 16 1 0.000391777 -0.000025125 0.000818261 17 6 -0.005581347 0.001774646 -0.006390313 18 1 0.000391021 0.000028696 0.000815770 19 6 -0.000861987 0.000046579 0.000141356 20 6 -0.000859499 -0.000041781 0.000140547 21 8 0.000237953 0.000124649 0.000108969 22 8 0.000241873 -0.000124185 0.000114525 23 8 -0.000590031 -0.000000098 0.001049387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006390313 RMS 0.002166576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011525 at pt 1 Maximum DWI gradient std dev = 0.031299116 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 0.25881 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410954 -1.365531 0.312078 2 1 0 1.244518 -2.447579 0.185969 3 6 0 0.929885 -0.707269 1.419320 4 1 0 0.408305 -1.248482 2.223634 5 6 0 0.930114 0.708013 1.419024 6 1 0 0.408810 1.249734 2.223175 7 6 0 1.411239 1.365650 0.311441 8 1 0 1.245140 2.447704 0.184930 9 6 0 2.482723 0.761107 -0.527325 10 1 0 2.424317 1.144604 -1.580227 11 1 0 3.464047 1.126829 -0.110790 12 6 0 2.482958 -0.761656 -0.526489 13 1 0 2.425575 -1.146343 -1.579007 14 1 0 3.464013 -1.126632 -0.108652 15 6 0 -0.219652 0.692741 -1.062776 16 1 0 0.252128 1.360519 -1.787357 17 6 0 -0.219556 -0.692814 -1.062646 18 1 0 0.252456 -1.360636 -1.787034 19 6 0 -1.387973 1.139492 -0.254354 20 6 0 -1.387965 -1.139562 -0.254345 21 8 0 -1.866809 2.220080 0.047005 22 8 0 -1.866924 -2.220153 0.046817 23 8 0 -2.074614 -0.000036 0.210334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102012 0.000000 3 C 1.375034 2.156114 0.000000 4 H 2.161724 2.507821 1.100853 0.000000 5 C 2.399192 3.402504 1.415282 2.178888 0.000000 6 H 3.390604 4.303341 2.178891 2.498216 1.100854 7 C 2.731181 3.818933 2.399186 3.390582 1.375031 8 H 3.818956 4.895283 3.402494 4.303301 2.156098 9 C 2.525050 3.512493 2.890824 3.988663 2.490319 10 H 3.302803 4.173146 3.828844 4.925497 3.379166 11 H 3.256665 4.217910 3.482403 4.519867 2.989408 12 C 1.488977 2.209901 2.490214 3.479132 2.890721 13 H 2.157244 2.490632 3.379325 4.305797 3.829259 14 H 2.109298 2.599588 2.988706 3.846005 3.481430 15 C 2.964049 3.683037 3.072826 3.868225 2.735238 16 H 3.630683 4.402325 3.875291 4.787413 3.341602 17 C 2.236287 2.604180 2.735248 3.391551 3.072905 18 H 2.397585 2.461376 3.341632 4.015261 3.875221 19 C 3.798681 4.471126 3.403553 3.881940 2.891348 20 C 2.864585 2.972331 2.891446 3.062488 3.403996 21 O 4.865245 5.611302 4.274824 4.684526 3.462883 22 O 3.397827 3.122845 3.463340 3.295352 4.275573 23 O 3.744879 4.124039 3.314942 3.431746 3.315216 6 7 8 9 10 6 H 0.000000 7 C 2.161719 0.000000 8 H 2.507793 1.102014 0.000000 9 C 3.479242 1.488985 2.209871 0.000000 10 H 4.305716 2.157219 2.490845 1.122089 0.000000 11 H 3.846684 2.109345 2.599175 1.127054 1.800167 12 C 3.988538 2.525101 3.512592 1.522763 2.178906 13 H 4.925963 3.303449 4.173976 2.178914 2.290948 14 H 4.518716 3.256044 4.217282 2.168358 2.899140 15 C 3.391560 2.236310 2.604281 2.755759 2.731759 16 H 4.015120 2.397606 2.461292 2.631070 2.192699 17 C 3.868457 2.963931 3.683020 3.114927 3.260991 18 H 4.787511 3.630290 4.401990 3.326071 3.322044 19 C 3.062472 2.864761 2.972822 3.898714 4.036275 20 C 3.882685 3.798914 4.471542 4.320797 4.637766 21 O 3.294804 3.397878 3.123309 4.623514 4.713628 22 O 4.685682 4.865630 5.611854 5.304430 5.690660 23 O 3.432325 3.745196 4.124664 4.678975 4.975610 11 12 13 14 15 11 H 0.000000 12 C 2.168344 0.000000 13 H 2.898516 1.122083 0.000000 14 H 2.253461 1.127060 1.800190 0.000000 15 C 3.829406 3.115601 3.262813 4.217802 0.000000 16 H 3.630691 3.327163 3.324401 4.395472 1.092484 17 C 4.217353 2.756045 2.732954 3.829750 1.385555 18 H 4.394496 2.631138 2.193545 3.631228 2.227957 19 C 4.854160 4.321171 4.639277 5.357080 1.489330 20 C 5.357160 3.898835 4.037061 4.854182 2.318588 21 O 5.444091 5.304725 5.692212 6.296218 2.505495 22 O 6.296537 4.623566 4.714012 5.444157 3.525571 23 O 5.661247 4.679149 4.976692 5.661039 2.354068 16 17 18 19 20 16 H 0.000000 17 C 2.227974 0.000000 18 H 2.721155 1.092483 0.000000 19 C 2.255854 2.318594 3.360171 0.000000 20 C 3.360125 1.489333 2.255879 2.279054 0.000000 21 O 2.931487 3.525581 4.547143 1.219743 3.406949 22 O 4.547063 2.505492 2.931476 3.406950 1.219744 23 O 3.354938 2.354073 3.354992 1.409232 1.409232 21 22 23 21 O 0.000000 22 O 4.440233 0.000000 23 O 2.235795 2.235797 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2530374 0.8534772 0.6485703 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 468.1602995432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000129 0.000000 0.000119 Rot= 1.000000 -0.000001 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.540872318707E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=5.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.99D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.76D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.23D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010121965 -0.003596695 0.009273810 2 1 0.000492170 -0.000151256 0.000304264 3 6 0.000370017 -0.002573131 -0.001322034 4 1 -0.000671919 0.000197453 -0.000391593 5 6 0.000376999 0.002569378 -0.001328092 6 1 -0.000670474 -0.000197093 -0.000391371 7 6 0.010122698 0.003593188 0.009260469 8 1 0.000491325 0.000150700 0.000303627 9 6 -0.000035293 0.000015311 0.000356186 10 1 -0.000371477 0.000031622 0.000081211 11 1 0.000231131 -0.000118215 -0.000416733 12 6 -0.000048064 -0.000008249 0.000352156 13 1 -0.000376178 -0.000029776 0.000081006 14 1 0.000230792 0.000117481 -0.000420771 15 6 -0.009028396 -0.002640719 -0.010072981 16 1 0.000615474 0.000104177 0.001019541 17 6 -0.009030917 0.002640208 -0.010082387 18 1 0.000615207 -0.000103728 0.001017881 19 6 -0.001592119 -0.000072224 -0.000105057 20 6 -0.001590066 0.000071343 -0.000108266 21 8 0.000363952 0.000319410 0.000312353 22 8 0.000368255 -0.000318351 0.000317423 23 8 -0.000985080 -0.000000837 0.001959358 ------------------------------------------------------------------- Cartesian Forces: Max 0.010122698 RMS 0.003439203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012865 at pt 19 Maximum DWI gradient std dev = 0.023124004 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.51754 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424409 -1.370167 0.324619 2 1 0 1.253366 -2.450496 0.191595 3 6 0 0.930433 -0.710800 1.417410 4 1 0 0.397322 -1.245940 2.218236 5 6 0 0.930669 0.711539 1.417107 6 1 0 0.397848 1.247199 2.217780 7 6 0 1.424695 1.370283 0.323966 8 1 0 1.253981 2.450617 0.190548 9 6 0 2.482874 0.761106 -0.526793 10 1 0 2.418163 1.144952 -1.579116 11 1 0 3.468388 1.125116 -0.117766 12 6 0 2.483095 -0.761647 -0.525964 13 1 0 2.419364 -1.146667 -1.577912 14 1 0 3.468357 -1.124936 -0.115676 15 6 0 -0.231907 0.688742 -1.075976 16 1 0 0.263224 1.365431 -1.775546 17 6 0 -0.231814 -0.688816 -1.075857 18 1 0 0.263546 -1.365534 -1.775235 19 6 0 -1.390283 1.139345 -0.254745 20 6 0 -1.390273 -1.139417 -0.254739 21 8 0 -1.866456 2.220453 0.047399 22 8 0 -1.866567 -2.220525 0.047216 23 8 0 -2.075600 -0.000037 0.212444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101845 0.000000 3 C 1.368565 2.152545 0.000000 4 H 2.157806 2.508194 1.100866 0.000000 5 C 2.402251 3.406535 1.422339 2.181282 0.000000 6 H 3.389468 4.302358 2.181284 2.493140 1.100867 7 C 2.740450 3.826908 2.402253 3.389451 1.368562 8 H 3.826933 4.901114 3.406528 4.302316 2.152527 9 C 2.527365 3.513141 2.890762 3.989104 2.488081 10 H 3.307201 4.173658 3.825745 4.921387 3.373105 11 H 3.255763 4.217467 3.488348 4.528826 2.994479 12 C 1.488155 2.208922 2.487981 3.480751 2.890645 13 H 2.158591 2.488108 3.373255 4.302238 3.826132 14 H 2.105166 2.599560 2.993814 3.859151 3.487395 15 C 2.990678 3.696970 3.086539 3.871790 2.750921 16 H 3.639030 4.405828 3.866635 4.773629 3.326573 17 C 2.273466 2.629775 2.750942 3.399596 3.086621 18 H 2.399378 2.454651 3.326620 3.997501 3.866567 19 C 3.815207 4.480520 3.406590 3.873081 2.892218 20 C 2.882939 2.984455 2.892312 3.053269 3.407034 21 O 4.878442 5.618883 4.276886 4.674731 3.460756 22 O 3.410365 3.131727 3.461201 3.284561 4.277632 23 O 3.760307 4.133667 3.315624 3.419185 3.315903 6 7 8 9 10 6 H 0.000000 7 C 2.157799 0.000000 8 H 2.508157 1.101847 0.000000 9 C 3.480848 1.488163 2.208893 0.000000 10 H 4.302156 2.158582 2.488332 1.122011 0.000000 11 H 3.859780 2.105212 2.599156 1.127406 1.799697 12 C 3.988966 2.527393 3.513226 1.522753 2.179097 13 H 4.921829 3.307800 4.174449 2.179101 2.291619 14 H 4.527700 3.255143 4.216849 2.167336 2.897749 15 C 3.399602 2.273470 2.629858 2.770717 2.735717 16 H 3.997343 2.399373 2.454537 2.617525 2.175077 17 C 3.872037 2.990554 3.696946 3.126224 3.261649 18 H 4.773739 3.638627 4.405483 3.317623 3.314118 19 C 3.053264 2.883113 2.984937 3.901079 4.032152 20 C 3.873843 3.815434 4.480927 4.322877 4.634275 21 O 3.284029 3.410419 3.132186 4.623425 4.707464 22 O 4.675900 4.878822 5.619425 5.304456 5.685974 23 O 3.419783 3.760623 4.134283 4.680331 4.971378 11 12 13 14 15 11 H 0.000000 12 C 2.167326 0.000000 13 H 2.897149 1.122005 0.000000 14 H 2.250052 1.127411 1.799720 0.000000 15 C 3.847178 3.126880 3.263419 4.231260 0.000000 16 H 3.616499 3.318696 3.316419 4.385199 1.091998 17 C 4.230814 2.770996 2.736866 3.847521 1.377557 18 H 4.384240 2.617586 2.175866 3.617021 2.225868 19 C 4.860623 4.323238 4.635735 5.362154 1.489731 20 C 5.362226 3.901186 4.032887 4.860642 2.314823 21 O 5.448633 5.304740 5.687477 6.299083 2.505965 22 O 6.299388 4.623465 4.707804 5.448695 3.521009 23 O 5.666641 4.680492 4.972408 5.666439 2.352371 16 17 18 19 20 16 H 0.000000 17 C 2.225883 0.000000 18 H 2.730965 1.091998 0.000000 19 C 2.257883 2.314832 3.364738 0.000000 20 C 3.364694 1.489733 2.257910 2.278763 0.000000 21 O 2.930824 3.521023 4.551726 1.219355 3.406871 22 O 4.551654 2.505962 2.930823 3.406869 1.219355 23 O 3.359569 2.352378 3.359622 1.409297 1.409298 21 22 23 21 O 0.000000 22 O 4.440978 0.000000 23 O 2.236417 2.236417 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2500835 0.8507201 0.6471478 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8561902210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000141 0.000000 0.000114 Rot= 1.000000 0.000000 0.000029 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) = -0.565023918832E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.98D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.12D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.67D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.96D-08 Max=2.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.36D-09 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011925964 -0.004205805 0.010494248 2 1 0.000771675 -0.000249958 0.000504483 3 6 0.000259266 -0.002439564 -0.001190844 4 1 -0.000767533 0.000207477 -0.000432675 5 6 0.000265012 0.002437078 -0.001195558 6 1 -0.000766308 -0.000207013 -0.000432333 7 6 0.011927487 0.004203881 0.010481995 8 1 0.000771316 0.000249714 0.000503858 9 6 0.000353544 0.000030475 0.000613044 10 1 -0.000496093 0.000019606 0.000108419 11 1 0.000338178 -0.000141470 -0.000577646 12 6 0.000343615 -0.000025829 0.000606297 13 1 -0.000499674 -0.000017977 0.000107190 14 1 0.000338422 0.000140230 -0.000580921 15 6 -0.010515538 -0.002391152 -0.011784279 16 1 0.000570268 0.000147211 0.000967506 17 6 -0.010517123 0.002391095 -0.011792017 18 1 0.000569877 -0.000146321 0.000966602 19 6 -0.002296873 -0.000168395 -0.000572903 20 6 -0.002295061 0.000167526 -0.000575398 21 8 0.000447102 0.000466029 0.000541783 22 8 0.000451111 -0.000465820 0.000546697 23 8 -0.001178635 -0.000001017 0.002692450 ------------------------------------------------------------------- Cartesian Forces: Max 0.011927487 RMS 0.003983794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009572 at pt 45 Maximum DWI gradient std dev = 0.014324037 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 0.77627 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438124 -1.374860 0.336775 2 1 0 1.265242 -2.454236 0.199522 3 6 0 0.930741 -0.713617 1.415981 4 1 0 0.386667 -1.243547 2.212925 5 6 0 0.930984 0.714355 1.415674 6 1 0 0.387209 1.244811 2.212472 7 6 0 1.438412 1.374974 0.336109 8 1 0 1.265854 2.454355 0.198465 9 6 0 2.483527 0.761123 -0.526001 10 1 0 2.411021 1.145074 -1.577773 11 1 0 3.473747 1.123372 -0.126117 12 6 0 2.483738 -0.761661 -0.525180 13 1 0 2.412179 -1.146769 -1.576588 14 1 0 3.473721 -1.123210 -0.124068 15 6 0 -0.244174 0.685733 -1.089387 16 1 0 0.271629 1.369763 -1.765800 17 6 0 -0.244082 -0.685806 -1.089276 18 1 0 0.271946 -1.369854 -1.765499 19 6 0 -1.393189 1.139126 -0.255694 20 6 0 -1.393177 -1.139199 -0.255690 21 8 0 -1.866071 2.220893 0.047957 22 8 0 -1.866180 -2.220965 0.047777 23 8 0 -2.076613 -0.000038 0.214945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101717 0.000000 3 C 1.363586 2.149748 0.000000 4 H 2.154703 2.508277 1.100891 0.000000 5 C 2.405417 3.410384 1.427972 2.182949 0.000000 6 H 3.389003 4.301844 2.182949 2.488358 1.100892 7 C 2.749834 3.835556 2.405425 3.388990 1.363585 8 H 3.835582 4.908591 3.410380 4.301801 2.149729 9 C 2.529758 3.514134 2.890899 3.989641 2.486499 10 H 3.310904 4.174520 3.822110 4.916595 3.367009 11 H 3.255640 4.216967 3.495636 4.539106 3.001676 12 C 1.487376 2.207880 2.486406 3.482404 2.890775 13 H 2.159112 2.485860 3.367157 4.297962 3.822480 14 H 2.102227 2.598791 3.001043 3.873747 3.494705 15 C 3.018295 3.714704 3.100883 3.876254 2.767155 16 H 3.648902 4.412792 3.859875 4.761604 3.314527 17 C 2.310461 2.658271 2.767182 3.407851 3.100969 18 H 2.404069 2.454349 3.314585 3.982081 3.859808 19 C 3.832424 4.492964 3.409957 3.865112 2.894076 20 C 2.902208 3.000622 2.894167 3.045126 3.410402 21 O 4.891887 5.628937 4.278435 4.665218 3.458876 22 O 3.423132 3.143763 3.459313 3.273917 4.279178 23 O 3.776023 4.146242 3.316001 3.406756 3.316285 6 7 8 9 10 6 H 0.000000 7 C 2.154695 0.000000 8 H 2.508234 1.101719 0.000000 9 C 3.482490 1.487383 2.207852 0.000000 10 H 4.297874 2.159112 2.486090 1.122006 0.000000 11 H 3.874334 2.102271 2.598395 1.127682 1.799211 12 C 3.989499 2.529769 3.514208 1.522784 2.179192 13 H 4.917025 3.311468 4.175281 2.179192 2.291844 14 H 4.538006 3.255022 4.216358 2.166275 2.896153 15 C 3.407857 2.310451 2.658340 2.786294 2.738535 16 H 3.981912 2.404045 2.454213 2.607688 2.159360 17 C 3.876513 3.018166 3.714674 3.138588 3.261951 18 H 4.761724 3.648490 4.412435 3.311874 3.306924 19 C 3.045132 2.902381 3.001099 3.904468 4.027398 20 C 3.865890 3.832647 4.493365 4.325867 4.630089 21 O 3.273398 3.423189 3.144220 4.623782 4.700415 22 O 4.666398 4.892263 5.629472 5.304905 5.680411 23 O 3.407372 3.776339 4.146854 4.682226 4.966283 11 12 13 14 15 11 H 0.000000 12 C 2.166268 0.000000 13 H 2.895571 1.122002 0.000000 14 H 2.246583 1.127686 1.799234 0.000000 15 C 3.865533 3.139232 3.263684 4.245805 0.000000 16 H 3.605943 3.312934 3.309183 4.377625 1.091552 17 C 4.245356 2.786568 2.739650 3.865878 1.371539 18 H 4.376674 2.607741 2.160104 3.606451 2.224623 19 C 4.868685 4.326219 4.631512 5.368640 1.490250 20 C 5.368702 3.904565 4.028096 4.868703 2.312063 21 O 5.454219 5.305181 5.681876 6.302856 2.506156 22 O 6.303145 4.623811 4.700725 5.454277 3.517518 23 O 5.673170 4.682376 4.967276 5.672975 2.351467 16 17 18 19 20 16 H 0.000000 17 C 2.224637 0.000000 18 H 2.739618 1.091551 0.000000 19 C 2.259476 2.312073 3.368556 0.000000 20 C 3.368516 1.490251 2.259504 2.278325 0.000000 21 O 2.929829 3.517534 4.555569 1.219033 3.406765 22 O 4.555504 2.506153 2.929837 3.406762 1.219033 23 O 3.363621 2.351476 3.363671 1.409349 1.409351 21 22 23 21 O 0.000000 22 O 4.441857 0.000000 23 O 2.237129 2.237128 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2468490 0.8476744 0.6455910 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5065690314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000156 0.000000 0.000102 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) = -0.591067598767E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=5.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=7.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.70D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=8.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012291040 -0.004195722 0.010428301 2 1 0.001013480 -0.000319704 0.000687389 3 6 0.000097159 -0.001967874 -0.000907334 4 1 -0.000751699 0.000191346 -0.000423596 5 6 0.000101781 0.001966656 -0.000910845 6 1 -0.000750690 -0.000190886 -0.000423228 7 6 0.012292822 0.004194901 0.010418146 8 1 0.001013430 0.000319572 0.000686731 9 6 0.000846263 0.000045601 0.000849976 10 1 -0.000573258 -0.000001710 0.000131435 11 1 0.000411704 -0.000139710 -0.000687900 12 6 0.000838323 -0.000043040 0.000842095 13 1 -0.000576119 0.000003210 0.000129977 14 1 0.000412029 0.000138220 -0.000690777 15 6 -0.010736567 -0.001796220 -0.012060020 16 1 0.000394051 0.000146783 0.000766793 17 6 -0.010737527 0.001796852 -0.012066055 18 1 0.000393724 -0.000145941 0.000766049 19 6 -0.002872034 -0.000235417 -0.001129291 20 6 -0.002870318 0.000234544 -0.001131193 21 8 0.000479583 0.000550853 0.000760781 22 8 0.000483415 -0.000551207 0.000765506 23 8 -0.001200593 -0.000001106 0.003197058 ------------------------------------------------------------------- Cartesian Forces: Max 0.012292822 RMS 0.004058202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006058 at pt 45 Maximum DWI gradient std dev = 0.010468480 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.03499 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451954 -1.379403 0.348548 2 1 0 1.280207 -2.458681 0.209800 3 6 0 0.930848 -0.715814 1.414923 4 1 0 0.376594 -1.241376 2.207787 5 6 0 0.931095 0.716550 1.414612 6 1 0 0.377148 1.242647 2.207339 7 6 0 1.452244 1.379517 0.347872 8 1 0 1.280820 2.458799 0.208734 9 6 0 2.484751 0.761152 -0.524945 10 1 0 2.402991 1.144920 -1.576171 11 1 0 3.480014 1.121777 -0.135713 12 6 0 2.484954 -0.761687 -0.524133 13 1 0 2.404114 -1.146597 -1.575009 14 1 0 3.479995 -1.121638 -0.133699 15 6 0 -0.256400 0.683518 -1.102829 16 1 0 0.277121 1.373490 -1.758511 17 6 0 -0.256310 -0.683591 -1.102725 18 1 0 0.277434 -1.373569 -1.758218 19 6 0 -1.396715 1.138850 -0.257278 20 6 0 -1.396701 -1.138924 -0.257276 21 8 0 -1.865672 2.221383 0.048694 22 8 0 -1.865777 -2.221455 0.048518 23 8 0 -2.077612 -0.000039 0.217818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101630 0.000000 3 C 1.359801 2.147547 0.000000 4 H 2.152259 2.508047 1.100930 0.000000 5 C 2.408487 3.414022 1.432364 2.184050 0.000000 6 H 3.389020 4.301802 2.184050 2.484023 1.100931 7 C 2.758920 3.844532 2.408498 3.389010 1.359800 8 H 3.844558 4.917480 3.414020 4.301759 2.147528 9 C 2.532121 3.515409 2.891216 3.990272 2.485502 10 H 3.313793 4.175677 3.817876 4.911114 3.360769 11 H 3.256293 4.216422 3.504206 4.550572 3.010765 12 C 1.486686 2.206776 2.485415 3.484060 2.891089 13 H 2.158907 2.484004 3.360920 4.292944 3.818238 14 H 2.100466 2.597064 3.010162 3.889472 3.503298 15 C 3.046410 3.735983 3.115568 3.881505 2.783657 16 H 3.660376 4.423343 3.855286 4.751730 3.305747 17 C 2.347022 2.689712 2.783690 3.416311 3.115656 18 H 2.412052 2.460918 3.305815 3.969446 3.855220 19 C 3.850135 4.508470 3.413734 3.858322 2.896938 20 C 2.922274 3.020886 2.897025 3.038356 3.414181 21 O 4.905325 5.641410 4.279513 4.656194 3.457190 22 O 3.436046 3.159036 3.457619 3.263621 4.280255 23 O 3.791777 4.161722 3.316056 3.394705 3.316343 6 7 8 9 10 6 H 0.000000 7 C 2.152250 0.000000 8 H 2.508000 1.101633 0.000000 9 C 3.484135 1.486692 2.206749 0.000000 10 H 4.292847 2.158911 2.484237 1.122070 0.000000 11 H 3.890023 2.100508 2.596676 1.127875 1.798731 12 C 3.990130 2.532121 3.515475 1.522839 2.179140 13 H 4.911540 3.314329 4.176410 2.179138 2.291517 14 H 4.549501 3.255681 4.215822 2.165290 2.894468 15 C 3.416317 2.347001 2.689771 2.802479 2.740312 16 H 3.969268 2.412011 2.460764 2.601975 2.145884 17 C 3.881775 3.046276 3.735947 3.151908 3.261823 18 H 4.751859 3.659956 4.422977 3.309115 3.300594 19 C 3.038371 2.922446 3.021361 3.908974 4.022099 20 C 3.859112 3.850355 4.508868 4.329850 4.625266 21 O 3.263114 3.436105 3.159492 4.624664 4.692595 22 O 4.657384 4.905699 5.641943 5.305837 5.674019 23 O 3.395336 3.792094 4.162334 4.684684 4.960357 11 12 13 14 15 11 H 0.000000 12 C 2.165284 0.000000 13 H 2.893900 1.122066 0.000000 14 H 2.243416 1.127879 1.798755 0.000000 15 C 3.884351 3.152543 3.263527 4.261274 0.000000 16 H 3.599355 3.310165 3.302818 4.373108 1.091158 17 C 4.260820 2.802748 2.741401 3.884697 1.367108 18 H 4.372162 2.602020 2.146590 3.599851 2.223987 19 C 4.878274 4.330197 4.626660 5.376558 1.490839 20 C 5.376607 3.909062 4.022769 4.878292 2.310095 21 O 5.460724 5.306108 5.675453 6.307552 2.506150 22 O 6.307823 4.624686 4.692881 5.460777 3.514906 23 O 5.680728 4.684827 4.961319 5.680541 2.351206 16 17 18 19 20 16 H 0.000000 17 C 2.224002 0.000000 18 H 2.747058 1.091157 0.000000 19 C 2.260638 2.310107 3.371624 0.000000 20 C 3.371588 1.490840 2.260666 2.277774 0.000000 21 O 2.928562 3.514923 4.558675 1.218777 3.406642 22 O 4.558618 2.506147 2.928577 3.406638 1.218777 23 O 3.367080 2.351216 3.367127 1.409399 1.409402 21 22 23 21 O 0.000000 22 O 4.442838 0.000000 23 O 2.237909 2.237907 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434390 0.8443628 0.6439168 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1182826023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000172 0.000000 0.000088 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.616760204704E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.90D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.39D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.27D-07 Max=8.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.68D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.46D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=4.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011808546 -0.003785067 0.009726113 2 1 0.001185078 -0.000349420 0.000822033 3 6 -0.000038259 -0.001460058 -0.000654708 4 1 -0.000671718 0.000161360 -0.000386077 5 6 -0.000034735 0.001459867 -0.000657045 6 1 -0.000670942 -0.000160956 -0.000385707 7 6 0.011810499 0.003785019 0.009718043 8 1 0.001185191 0.000349351 0.000821364 9 6 0.001321615 0.000050308 0.001027221 10 1 -0.000603695 -0.000025106 0.000150455 11 1 0.000445451 -0.000117864 -0.000740901 12 6 0.001315038 -0.000049318 0.001019034 13 1 -0.000606089 0.000026420 0.000148924 14 1 0.000445812 0.000116238 -0.000743461 15 6 -0.010272242 -0.001241354 -0.011477946 16 1 0.000188895 0.000126549 0.000519448 17 6 -0.010272795 0.001242529 -0.011482656 18 1 0.000188602 -0.000125799 0.000518777 19 6 -0.003271520 -0.000262952 -0.001635524 20 6 -0.003269852 0.000262138 -0.001636938 21 8 0.000461208 0.000571302 0.000936269 22 8 0.000464951 -0.000572049 0.000940782 23 8 -0.001109040 -0.000001141 0.003452502 ------------------------------------------------------------------- Cartesian Forces: Max 0.011810499 RMS 0.003875848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003424 at pt 34 Maximum DWI gradient std dev = 0.008113067 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 1.29372 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465787 -1.383622 0.359952 2 1 0 1.298042 -2.463614 0.222253 3 6 0 0.930802 -0.717507 1.414120 4 1 0 0.367336 -1.239493 2.202909 5 6 0 0.931053 0.718244 1.413807 6 1 0 0.367901 1.240768 2.202465 7 6 0 1.466080 1.383736 0.359267 8 1 0 1.298657 2.463731 0.221178 9 6 0 2.486579 0.761178 -0.523639 10 1 0 2.394287 1.144475 -1.574292 11 1 0 3.486999 1.120496 -0.146276 12 6 0 2.486774 -0.761713 -0.522838 13 1 0 2.395377 -1.146135 -1.573154 14 1 0 3.486986 -1.120381 -0.144296 15 6 0 -0.268568 0.681887 -1.116148 16 1 0 0.279787 1.376603 -1.753779 17 6 0 -0.268478 -0.681958 -1.116049 18 1 0 0.280095 -1.376672 -1.753495 19 6 0 -1.400840 1.138542 -0.259499 20 6 0 -1.400824 -1.138617 -0.259499 21 8 0 -1.865287 2.221900 0.049611 22 8 0 -1.865389 -2.221973 0.049440 23 8 0 -2.078568 -0.000040 0.221001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101582 0.000000 3 C 1.356904 2.145764 0.000000 4 H 2.150316 2.507526 1.100978 0.000000 5 C 2.411305 3.417412 1.435751 2.184763 0.000000 6 H 3.389341 4.302192 2.184763 2.480261 1.100978 7 C 2.767358 3.853455 2.411319 3.389334 1.356904 8 H 3.853481 4.927345 3.417412 4.302149 2.145746 9 C 2.534348 3.516854 2.891688 3.990982 2.484996 10 H 3.315824 4.177036 3.813053 4.905006 3.354320 11 H 3.257633 4.215826 3.513863 4.562950 3.021345 12 C 1.486104 2.205609 2.484916 3.485683 2.891562 13 H 2.158110 2.482616 3.354476 4.287227 3.813409 14 H 2.099716 2.594245 3.020769 3.905864 3.512979 15 C 3.074604 3.760287 3.130343 3.887443 2.800194 16 H 3.673324 4.437208 3.852883 4.744155 3.300180 17 C 2.382979 2.723846 2.800230 3.424994 3.130433 18 H 2.423339 2.474114 3.300258 3.959742 3.852819 19 C 3.868150 4.526763 3.417963 3.852914 2.900746 20 C 2.942993 3.044927 2.900830 3.033153 3.418411 21 O 4.918552 5.656015 4.280200 4.647853 3.455652 22 O 3.449056 3.177350 3.456075 3.253884 4.280941 23 O 3.807369 4.179796 3.315811 3.383290 3.316102 6 7 8 9 10 6 H 0.000000 7 C 2.150306 0.000000 8 H 2.507478 1.101585 0.000000 9 C 3.485749 1.486109 2.205583 0.000000 10 H 4.287121 2.158116 2.482852 1.122188 0.000000 11 H 3.906382 2.099757 2.593866 1.127985 1.798284 12 C 3.990843 2.534340 3.516912 1.522891 2.178913 13 H 4.905432 3.316337 4.177745 2.178909 2.290610 14 H 4.561908 3.257029 4.215236 2.164482 2.892828 15 C 3.425001 2.382950 2.723895 2.819254 2.741292 16 H 3.959556 2.423285 2.473944 2.600371 2.134763 17 C 3.887723 3.074466 3.760246 3.166059 3.261313 18 H 4.744293 3.672898 4.436834 3.309308 3.295163 19 C 3.033177 2.943165 3.045400 3.914613 4.016429 20 C 3.853716 3.868369 4.527158 4.334846 4.619963 21 O 3.253387 3.449118 3.177808 4.626129 4.684216 22 O 4.649051 4.918925 5.656546 5.307282 5.666950 23 O 3.383935 3.807688 4.180409 4.687698 4.953728 11 12 13 14 15 11 H 0.000000 12 C 2.164476 0.000000 13 H 2.892272 1.122185 0.000000 14 H 2.240878 1.127989 1.798307 0.000000 15 C 3.903500 3.166688 3.262993 4.277482 0.000000 16 H 3.596647 3.310349 3.297356 4.371670 1.090824 17 C 4.277021 2.819517 2.742359 3.903848 1.363845 18 H 4.370724 2.600408 2.135436 3.597132 2.223714 19 C 4.889183 4.335188 4.621331 5.385800 1.491449 20 C 5.385835 3.914693 4.017075 4.889201 2.308697 21 O 5.467945 5.307550 5.668358 6.313103 2.506022 22 O 6.313356 4.626142 4.684482 5.467994 3.512952 23 O 5.689115 4.687835 4.954666 5.688937 2.351402 16 17 18 19 20 16 H 0.000000 17 C 2.223729 0.000000 18 H 2.753275 1.090824 0.000000 19 C 2.261427 2.308710 3.373998 0.000000 20 C 3.373968 1.491449 2.261456 2.277159 0.000000 21 O 2.927129 3.512969 4.561094 1.218575 3.406515 22 O 4.561045 2.506020 2.927150 3.406510 1.218575 23 O 3.369977 2.351412 3.370021 1.409456 1.409459 21 22 23 21 O 0.000000 22 O 4.443873 0.000000 23 O 2.238723 2.238720 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2399598 0.8408165 0.6421442 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7001014113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000190 0.000000 0.000076 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.640974100257E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.41D-07 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=3.66D-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 0.010918644 -0.003188998 0.008775090 2 1 0.001276504 -0.000340872 0.000897059 3 6 -0.000119154 -0.001041487 -0.000481254 4 1 -0.000564449 0.000126667 -0.000335476 5 6 -0.000116615 0.001042072 -0.000482625 6 1 -0.000563893 -0.000126331 -0.000335134 7 6 0.010920631 0.003189480 0.008768915 8 1 0.001276703 0.000340841 0.000896399 9 6 0.001709382 0.000044191 0.001133594 10 1 -0.000593651 -0.000044695 0.000165313 11 1 0.000445281 -0.000086303 -0.000741947 12 6 0.001703788 -0.000044398 0.001125495 13 1 -0.000595702 0.000045825 0.000163810 14 1 0.000445625 0.000084626 -0.000744240 15 6 -0.009509510 -0.000838192 -0.010480533 16 1 0.000012690 0.000100276 0.000291004 17 6 -0.009509872 0.000839774 -0.010484263 18 1 0.000012409 -0.000099635 0.000290376 19 6 -0.003487179 -0.000255614 -0.001999809 20 6 -0.003485564 0.000254886 -0.002000839 21 8 0.000393838 0.000540451 0.001050793 22 8 0.000397579 -0.000541445 0.001055072 23 8 -0.000967483 -0.000001121 0.003473202 ------------------------------------------------------------------- Cartesian Forces: Max 0.010920631 RMS 0.003576935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001732 at pt 34 Maximum DWI gradient std dev = 0.006343495 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 1.55246 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479564 -1.387404 0.371006 2 1 0 1.318309 -2.468774 0.236528 3 6 0 0.930662 -0.718812 1.413478 4 1 0 0.359049 -1.237932 2.198355 5 6 0 0.930915 0.719549 1.413164 6 1 0 0.359622 1.239212 2.197915 7 6 0 1.479859 1.387519 0.370314 8 1 0 1.318927 2.468891 0.235443 9 6 0 2.489006 0.761191 -0.522111 10 1 0 2.385196 1.143770 -1.572120 11 1 0 3.494487 1.119617 -0.157449 12 6 0 2.489195 -0.761727 -0.521320 13 1 0 2.386257 -1.145415 -1.571007 14 1 0 3.494482 -1.119529 -0.155501 15 6 0 -0.280691 0.680662 -1.129244 16 1 0 0.279940 1.379128 -1.751454 17 6 0 -0.280602 -0.680731 -1.129149 18 1 0 0.280244 -1.379187 -1.751178 19 6 0 -1.405503 1.138227 -0.262288 20 6 0 -1.405485 -1.138303 -0.262289 21 8 0 -1.864959 2.222419 0.050693 22 8 0 -1.865057 -2.222493 0.050525 23 8 0 -2.079471 -0.000041 0.224390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101566 0.000000 3 C 1.354643 2.144260 0.000000 4 H 2.148743 2.506774 1.101026 0.000000 5 C 2.413785 3.420519 1.438361 2.185243 0.000000 6 H 3.389834 4.302939 2.185243 2.477144 1.101027 7 C 2.774923 3.861993 2.413801 3.389829 1.354643 8 H 3.862019 4.937665 3.420521 4.302897 2.144242 9 C 2.536354 3.518343 2.892292 3.991759 2.484889 10 H 3.317040 4.178508 3.807713 4.898394 3.347659 11 H 3.259499 4.215154 3.524320 4.575895 3.032949 12 C 1.485622 2.204386 2.484816 3.487251 2.892169 13 H 2.156865 2.481728 3.347820 4.280913 3.808069 14 H 2.099729 2.590343 3.032399 3.922447 3.523463 15 C 3.102603 3.786962 3.145050 3.893994 2.816619 16 H 3.687497 4.453834 3.852478 4.738803 3.297517 17 C 2.418271 2.760197 2.816658 3.433935 3.145141 18 H 2.437643 2.493141 3.297603 3.952844 3.852418 19 C 3.886320 4.547354 3.422638 3.848967 2.905388 20 C 2.964223 3.072137 2.905469 3.029567 3.423087 21 O 4.931455 5.672303 4.280597 4.640333 3.454252 22 O 3.462162 3.198291 3.454669 3.244870 4.281338 23 O 3.822695 4.199964 3.315337 3.372728 3.315632 6 7 8 9 10 6 H 0.000000 7 C 2.148733 0.000000 8 H 2.506726 1.101569 0.000000 9 C 3.487309 1.485627 2.204361 0.000000 10 H 4.280798 2.156873 2.481967 1.122347 0.000000 11 H 3.922935 2.099769 2.589973 1.128024 1.797889 12 C 3.991626 2.536341 3.518395 1.522918 2.178512 13 H 4.898823 3.317535 4.179193 2.178506 2.289186 14 H 4.574885 3.258907 4.214573 2.163906 2.891340 15 C 3.433944 2.418235 2.760238 2.836604 2.741818 16 H 3.952650 2.437576 2.492957 2.602519 2.125948 17 C 3.894281 3.102462 3.786915 3.180938 3.260599 18 H 4.738951 3.687067 4.453451 3.312168 3.290623 19 C 3.029598 2.964397 3.072608 3.921335 4.010622 20 C 3.849778 3.886537 4.547747 4.340812 4.614410 21 O 3.244383 3.462228 3.198752 4.628207 4.675556 22 O 4.641539 4.931827 5.672833 5.309252 5.659449 23 O 3.373385 3.823015 4.200578 4.691239 4.946615 11 12 13 14 15 11 H 0.000000 12 C 2.163902 0.000000 13 H 2.890794 1.122344 0.000000 14 H 2.239147 1.128028 1.797912 0.000000 15 C 3.922886 3.181560 3.262257 4.294274 0.000000 16 H 3.597431 3.313200 3.292787 4.373057 1.090554 17 C 4.293804 2.836862 2.742864 3.923237 1.361393 18 H 4.372110 2.602551 2.126593 3.597906 2.223607 19 C 4.901146 4.341151 4.615756 5.396176 1.492038 20 C 5.396195 3.921407 4.011246 4.901166 2.307684 21 O 5.475687 5.309517 5.660834 6.319393 2.505827 22 O 6.319625 4.628213 4.675803 5.475731 3.511464 23 O 5.698108 4.691370 4.947530 5.697939 2.351869 16 17 18 19 20 16 H 0.000000 17 C 2.223621 0.000000 18 H 2.758315 1.090554 0.000000 19 C 2.261939 2.307696 3.375783 0.000000 20 C 3.375756 1.492039 2.261967 2.276530 0.000000 21 O 2.925656 3.511480 4.562915 1.218412 3.406395 22 O 4.562874 2.505825 2.925683 3.406389 1.218412 23 O 3.372371 2.351879 3.372412 1.409519 1.409522 21 22 23 21 O 0.000000 22 O 4.444912 0.000000 23 O 2.239534 2.239530 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364984 0.8370646 0.6402885 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2602571815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000211 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.663241937553E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.69D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=9.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.78D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009896273 -0.002566558 0.007781570 2 1 0.001294845 -0.000304309 0.000916487 3 6 -0.000141482 -0.000733443 -0.000374973 4 1 -0.000454617 0.000093571 -0.000282626 5 6 -0.000139783 0.000734564 -0.000375635 6 1 -0.000454255 -0.000093298 -0.000282336 7 6 0.009898203 0.002567356 0.007776978 8 1 0.001295082 0.000304305 0.000915856 9 6 0.001986455 0.000032073 0.001177625 10 1 -0.000553079 -0.000057253 0.000175830 11 1 0.000422860 -0.000055314 -0.000703763 12 6 0.001981588 -0.000033155 0.001169832 13 1 -0.000554866 0.000058219 0.000174418 14 1 0.000423150 0.000053659 -0.000705827 15 6 -0.008667797 -0.000572285 -0.009356137 16 1 -0.000115761 0.000074326 0.000110318 17 6 -0.008668120 0.000574124 -0.009359189 18 1 -0.000116041 -0.000073790 0.000109719 19 6 -0.003538151 -0.000224695 -0.002189593 20 6 -0.003536604 0.000224084 -0.002190341 21 8 0.000283464 0.000477444 0.001102653 22 8 0.000287263 -0.000478567 0.001106676 23 8 -0.000828627 -0.000001057 0.003302457 ------------------------------------------------------------------- Cartesian Forces: Max 0.009898203 RMS 0.003242582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000723 at pt 34 Maximum DWI gradient std dev = 0.005107164 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 1.81123 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493268 -1.390706 0.381737 2 1 0 1.340450 -2.473911 0.252189 3 6 0 0.930496 -0.719824 1.412934 4 1 0 0.351791 -1.236696 2.194150 5 6 0 0.930751 0.720564 1.412619 6 1 0 0.352368 1.237980 2.193714 7 6 0 1.493566 1.390822 0.381039 8 1 0 1.341073 2.474028 0.251093 9 6 0 2.492008 0.761185 -0.520387 10 1 0 2.376033 1.142872 -1.569645 11 1 0 3.502304 1.119139 -0.168867 12 6 0 2.492189 -0.761722 -0.519607 13 1 0 2.377065 -1.144503 -1.568557 14 1 0 3.502305 -1.119079 -0.166952 15 6 0 -0.292809 0.679715 -1.142076 16 1 0 0.277983 1.381111 -1.751246 17 6 0 -0.292720 -0.679781 -1.141986 18 1 0 0.278282 -1.381160 -1.750979 19 6 0 -1.410617 1.137927 -0.265524 20 6 0 -1.410597 -1.138004 -0.265526 21 8 0 -1.864738 2.222918 0.051913 22 8 0 -1.864832 -2.222994 0.051750 23 8 0 -2.080335 -0.000042 0.227864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101576 0.000000 3 C 1.352835 2.142944 0.000000 4 H 2.147448 2.505865 1.101070 0.000000 5 C 2.415906 3.423320 1.440389 2.185601 0.000000 6 H 3.390414 4.303947 2.185601 2.474677 1.101071 7 C 2.781528 3.869910 2.415923 3.390409 1.352835 8 H 3.869935 4.947939 3.423322 4.303907 2.142928 9 C 2.538098 3.519773 2.892998 3.992589 2.485092 10 H 3.317557 4.180028 3.801972 4.891426 3.340820 11 H 3.261704 4.214369 3.535262 4.589068 3.045134 12 C 1.485222 2.203126 2.485026 3.488751 2.892881 13 H 2.155309 2.481333 3.340988 4.274131 3.802329 14 H 2.100255 2.585511 3.044610 3.938830 3.534434 15 C 3.130290 3.815346 3.159629 3.901095 2.832884 16 H 3.702634 4.472559 3.853795 4.735452 3.297343 17 C 2.452936 2.798190 2.832926 3.443159 3.159723 18 H 2.454538 2.516940 3.297437 3.948457 3.853740 19 C 3.904546 4.569657 3.427721 3.846416 2.910732 20 C 2.985839 3.101763 2.910810 3.027500 3.428171 21 O 4.944013 5.689775 4.280823 4.633693 3.453020 22 O 3.475403 3.221330 3.453432 3.236677 4.281563 23 O 3.837742 4.221657 3.314752 3.363158 3.315050 6 7 8 9 10 6 H 0.000000 7 C 2.147437 0.000000 8 H 2.505818 1.101578 0.000000 9 C 3.488802 1.485226 2.203103 0.000000 10 H 4.274007 2.155317 2.481573 1.122532 0.000000 11 H 3.939290 2.100294 2.585152 1.128005 1.797561 12 C 3.992463 2.538081 3.519819 1.522907 2.177970 13 H 4.891862 3.318036 4.180690 2.177962 2.287376 14 H 4.588091 3.261124 4.213799 2.163564 2.890062 15 C 3.443169 2.452894 2.798222 2.854530 2.742271 16 H 3.948257 2.454460 2.516742 2.607917 2.119328 17 C 3.901390 3.130147 3.815292 3.196479 3.259939 18 H 4.735609 3.702202 4.472168 3.317316 3.286972 19 C 3.027537 2.986014 3.102233 3.929042 4.004931 20 C 3.847234 3.904762 4.570049 4.347665 4.608870 21 O 3.236198 3.475474 3.221793 4.630921 4.666915 22 O 4.634904 4.944384 5.690305 5.311753 5.651807 23 O 3.363825 3.838064 4.222273 4.695282 4.939283 11 12 13 14 15 11 H 0.000000 12 C 2.163559 0.000000 13 H 2.889528 1.122529 0.000000 14 H 2.238219 1.128009 1.797584 0.000000 15 C 3.942475 3.197096 3.261576 4.311545 0.000000 16 H 3.601222 3.318340 3.289110 4.376893 1.090343 17 C 4.311064 2.854783 2.743297 3.942827 1.359496 18 H 4.375945 2.607943 2.119947 3.601688 2.223536 19 C 4.913907 4.348002 4.610197 5.407458 1.492580 20 C 5.407460 3.929107 4.005535 4.913927 2.306922 21 O 5.483814 5.312018 5.653171 6.326295 2.505604 22 O 6.326506 4.630918 4.667143 5.483851 3.510299 23 O 5.707523 4.695407 4.940175 5.707364 2.352458 16 17 18 19 20 16 H 0.000000 17 C 2.223551 0.000000 18 H 2.762271 1.090343 0.000000 19 C 2.262272 2.306934 3.377092 0.000000 20 C 3.377070 1.492581 2.262301 2.275931 0.000000 21 O 2.924257 3.510313 4.564245 1.218277 3.406289 22 O 4.564211 2.505603 2.924287 3.406283 1.218277 23 O 3.374334 2.352467 3.374371 1.409585 1.409589 21 22 23 21 O 0.000000 22 O 4.445912 0.000000 23 O 2.240311 2.240306 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2331128 0.8331282 0.6383575 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8049427550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000232 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.683449362194E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.35D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.52D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.07D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008887199 -0.002007854 0.006844901 2 1 0.001256553 -0.000252951 0.000892790 3 6 -0.000109516 -0.000518148 -0.000310947 4 1 -0.000355806 0.000065863 -0.000234341 5 6 -0.000108503 0.000519595 -0.000311155 6 1 -0.000355602 -0.000065646 -0.000234112 7 6 0.008889032 0.002008793 0.006841549 8 1 0.001256806 0.000252966 0.000892206 9 6 0.002159900 0.000019698 0.001177847 10 1 -0.000493416 -0.000062289 0.000182062 11 1 0.000389577 -0.000031081 -0.000641194 12 6 0.002155578 -0.000021369 0.001170498 13 1 -0.000494992 0.000063117 0.000180780 14 1 0.000389796 0.000029500 -0.000643061 15 6 -0.007854240 -0.000400795 -0.008264540 16 1 -0.000200068 0.000051526 -0.000019735 17 6 -0.007854611 0.000402755 -0.008267152 18 1 -0.000200354 -0.000051084 -0.000020310 19 6 -0.003459665 -0.000182417 -0.002219841 20 6 -0.003458215 0.000181917 -0.002220392 21 8 0.000140882 0.000399451 0.001100953 22 8 0.000144783 -0.000400593 0.001104711 23 8 -0.000725117 -0.000000957 0.002998480 ------------------------------------------------------------------- Cartesian Forces: Max 0.008889032 RMS 0.002914473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 34 Maximum DWI gradient std dev = 0.004389833 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.07002 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506912 -1.393542 0.392174 2 1 0 1.363891 -2.478828 0.268797 3 6 0 0.930386 -0.720619 1.412446 4 1 0 0.345535 -1.235753 2.190279 5 6 0 0.930643 0.721362 1.412131 6 1 0 0.346115 1.237041 2.189847 7 6 0 1.507214 1.393660 0.391471 8 1 0 1.364519 2.478945 0.267690 9 6 0 2.495551 0.761158 -0.518487 10 1 0 2.367085 1.141863 -1.566858 11 1 0 3.510333 1.118993 -0.180215 12 6 0 2.495725 -0.761699 -0.517719 13 1 0 2.368088 -1.143480 -1.565797 14 1 0 3.510340 -1.118963 -0.178333 15 6 0 -0.304972 0.678959 -1.154651 16 1 0 0.274278 1.382611 -1.752849 17 6 0 -0.304883 -0.679022 -1.154564 18 1 0 0.274571 -1.382651 -1.752592 19 6 0 -1.416086 1.137657 -0.269067 20 6 0 -1.416064 -1.137734 -0.269070 21 8 0 -1.864682 2.223380 0.053242 22 8 0 -1.864770 -2.223457 0.053083 23 8 0 -2.081202 -0.000043 0.231303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101600 0.000000 3 C 1.351356 2.141765 0.000000 4 H 2.146364 2.504871 1.101107 0.000000 5 C 2.417688 3.425804 1.441981 2.185901 0.000000 6 H 3.391024 4.305111 2.185900 2.472794 1.101108 7 C 2.787202 3.877080 2.417705 3.391020 1.351357 8 H 3.877103 4.957773 3.425807 4.305073 2.141750 9 C 2.539576 3.521077 2.893771 3.993449 2.485520 10 H 3.317527 4.181559 3.795945 4.884240 3.333851 11 H 3.264070 4.213447 3.546388 4.602175 3.057528 12 C 1.484885 2.201861 2.485460 3.490172 2.893661 13 H 2.153556 2.481391 3.334026 4.267006 3.796306 14 H 2.101094 2.580001 3.057028 3.954739 3.545590 15 C 3.157666 3.844857 3.174101 3.908687 2.849019 16 H 3.718540 4.492774 3.856573 4.733832 3.299267 17 C 2.487075 2.837264 2.849064 3.452675 3.174197 18 H 2.473622 2.544452 3.299371 3.946245 3.856524 19 C 3.922771 4.593097 3.433164 3.845096 2.916653 20 C 3.007735 3.133047 2.916729 3.026753 3.433614 21 O 4.956274 5.707969 4.281002 4.627913 3.452025 22 O 3.488838 3.245921 3.452433 3.229336 4.281741 23 O 3.852568 4.244343 3.314211 3.354641 3.314512 6 7 8 9 10 6 H 0.000000 7 C 2.146354 0.000000 8 H 2.504827 1.101602 0.000000 9 C 3.490216 1.484888 2.201840 0.000000 10 H 4.266874 2.153564 2.481632 1.122729 0.000000 11 H 3.955174 2.101132 2.579653 1.127944 1.797309 12 C 3.993332 2.539557 3.521117 1.522857 2.177335 13 H 4.884682 3.317994 4.182199 2.177327 2.285343 14 H 4.601234 3.263505 4.212888 2.163414 2.889008 15 C 3.452685 2.487028 2.837288 2.873045 2.743006 16 H 3.946037 2.473533 2.544239 2.616085 2.114803 17 C 3.908988 3.157520 3.844798 3.212654 3.259605 18 H 4.733998 3.718107 4.492378 3.324408 3.284248 19 C 3.026795 3.007912 3.133517 3.937622 3.999583 20 C 3.845920 3.922987 4.593487 4.355311 4.603589 21 O 3.228865 3.488913 3.246388 4.634284 4.658568 22 O 4.629128 4.956644 5.708499 5.314793 5.644306 23 O 3.355315 3.852894 4.244962 4.699817 4.931996 11 12 13 14 15 11 H 0.000000 12 C 2.163409 0.000000 13 H 2.888485 1.122727 0.000000 14 H 2.237956 1.127947 1.797331 0.000000 15 C 3.962285 3.213266 3.261222 4.329241 0.000000 16 H 3.607592 3.325423 3.286360 4.382816 1.090183 17 C 4.328751 2.873293 2.744013 3.962639 1.357981 18 H 4.381866 2.616108 2.115398 3.608051 2.223430 19 C 4.927256 4.355646 4.604896 5.419433 1.493064 20 C 5.419419 3.937680 4.000167 4.927276 2.306329 21 O 5.492263 5.315058 5.645651 6.333699 2.505382 22 O 6.333888 4.634272 4.658778 5.492293 3.509361 23 O 5.717242 4.699938 4.932869 5.717091 2.353063 16 17 18 19 20 16 H 0.000000 17 C 2.223444 0.000000 18 H 2.765262 1.090183 0.000000 19 C 2.262509 2.306340 3.378036 0.000000 20 C 3.378017 1.493064 2.262536 2.275392 0.000000 21 O 2.923013 3.509374 4.565184 1.218160 3.406205 22 O 4.565156 2.505383 2.923046 3.406199 1.218160 23 O 3.375927 2.353072 3.375960 1.409649 1.409653 21 22 23 21 O 0.000000 22 O 4.446838 0.000000 23 O 2.241026 2.241021 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298350 0.8290185 0.6363521 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3379718074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000252 0.000000 0.000062 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.701658814203E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.78D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.60D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.21D-07 Max=8.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.46D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=1.99D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007955106 -0.001548220 0.006004687 2 1 0.001180726 -0.000198341 0.000840662 3 6 -0.000031258 -0.000370644 -0.000268356 4 1 -0.000273075 0.000044911 -0.000193678 5 6 -0.000030775 0.000372231 -0.000268325 6 1 -0.000272991 -0.000044737 -0.000193513 7 6 0.007956837 0.001549178 0.006002263 8 1 0.001180972 0.000198369 0.000840135 9 6 0.002250198 0.000010812 0.001153781 10 1 -0.000425322 -0.000061348 0.000184488 11 1 0.000353519 -0.000015083 -0.000567288 12 6 0.002246287 -0.000012829 0.001146974 13 1 -0.000426725 0.000062067 0.000183351 14 1 0.000353660 0.000013612 -0.000568980 15 6 -0.007111846 -0.000288221 -0.007277451 16 1 -0.000251844 0.000033005 -0.000108736 17 6 -0.007112294 0.000290185 -0.007279785 18 1 -0.000252135 -0.000032639 -0.000109294 19 6 -0.003292813 -0.000138436 -0.002131758 20 6 -0.003291497 0.000138072 -0.002132192 21 8 -0.000019790 0.000318189 0.001059556 22 8 -0.000015776 -0.000319288 0.001063047 23 8 -0.000669163 -0.000000847 0.002620413 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956837 RMS 0.002611324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 15 Maximum DWI gradient std dev = 0.004127064 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32883 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520517 -1.395960 0.402349 2 1 0 1.388115 -2.483397 0.285965 3 6 0 0.930426 -0.721252 1.411999 4 1 0 0.340214 -1.235049 2.186704 5 6 0 0.930683 0.721997 1.411684 6 1 0 0.340796 1.236340 2.186275 7 6 0 1.520822 1.396079 0.401643 8 1 0 1.388748 2.483514 0.284848 9 6 0 2.499601 0.761117 -0.516421 10 1 0 2.358578 1.140815 -1.563757 11 1 0 3.518509 1.119086 -0.191248 12 6 0 2.499769 -0.761661 -0.515664 13 1 0 2.359553 -1.142420 -1.562722 14 1 0 3.518522 -1.119088 -0.189398 15 6 0 -0.317229 0.678339 -1.166998 16 1 0 0.269095 1.383691 -1.756018 17 6 0 -0.317142 -0.678399 -1.166916 18 1 0 0.269380 -1.383724 -1.755772 19 6 0 -1.421822 1.137427 -0.272784 20 6 0 -1.421797 -1.137504 -0.272788 21 8 0 -1.864842 2.223791 0.054648 22 8 0 -1.864925 -2.223870 0.054494 23 8 0 -2.082125 -0.000044 0.234600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101632 0.000000 3 C 1.350123 2.140698 0.000000 4 H 2.145445 2.503852 1.101138 0.000000 5 C 2.419174 3.427978 1.443248 2.186169 0.000000 6 H 3.391628 4.306332 2.186169 2.471389 1.101139 7 C 2.792039 3.883468 2.419189 3.391624 1.350124 8 H 3.883489 4.966911 3.427981 4.306297 2.140684 9 C 2.540812 3.522229 2.894569 3.994311 2.486086 10 H 3.317099 4.183083 3.789728 4.876934 3.326792 11 H 3.266464 4.212386 3.557446 4.614994 3.069840 12 C 1.484593 2.200627 2.486032 3.491500 2.894468 13 H 2.151689 2.481845 3.326973 4.259637 3.790094 14 H 2.102105 2.574091 3.069362 3.970006 3.556679 15 C 3.184789 3.875032 3.188530 3.916708 2.865100 16 H 3.735113 4.514008 3.860631 4.733700 3.303010 17 C 2.520809 2.876939 2.865147 3.462477 3.188629 18 H 2.494590 2.574789 3.303123 3.945914 3.860590 19 C 3.940966 4.617175 3.438932 3.844801 2.923063 20 C 3.029822 3.165318 2.923137 3.027094 3.439383 21 O 4.968314 5.726504 4.281262 4.622933 3.451361 22 O 3.502522 3.271574 3.451764 3.222845 4.282000 23 O 3.867267 4.267580 3.313891 3.347189 3.314194 6 7 8 9 10 6 H 0.000000 7 C 2.145435 0.000000 8 H 2.503812 1.101635 0.000000 9 C 3.491539 1.484596 2.200608 0.000000 10 H 4.259497 2.151695 2.482086 1.122930 0.000000 11 H 3.970419 2.102142 2.573755 1.127853 1.797135 12 C 3.994202 2.540794 3.522265 1.522778 2.176660 13 H 4.877382 3.317555 4.183703 2.176652 2.283236 14 H 4.614088 3.265915 4.211838 2.163403 2.888165 15 C 3.462485 2.520757 2.876955 2.892169 2.744312 16 H 3.945697 2.494488 2.574561 2.626663 2.112319 17 C 3.917014 3.184642 3.874967 3.229457 3.259831 18 H 4.733875 3.734681 4.513606 3.333199 3.282516 19 C 3.027140 3.030001 3.165787 3.946965 3.994753 20 C 3.845629 3.941181 4.617564 4.363655 4.598759 21 O 3.222380 3.502603 3.272047 4.638308 4.650736 22 O 4.624149 4.968684 5.727034 5.318381 5.637182 23 O 3.347869 3.867595 4.268202 4.704850 4.924987 11 12 13 14 15 11 H 0.000000 12 C 2.163398 0.000000 13 H 2.887652 1.122928 0.000000 14 H 2.238175 1.127857 1.797157 0.000000 15 C 3.982366 3.230064 3.261429 4.347348 0.000000 16 H 3.616243 3.334205 3.284603 4.390555 1.090065 17 C 4.346850 2.892412 2.745300 3.982721 1.356738 18 H 4.389605 2.626683 2.112893 3.616695 2.223256 19 C 4.941038 4.363989 4.600047 5.431925 1.493488 20 C 5.431895 3.947015 3.995317 4.941057 2.305856 21 O 5.501028 5.318647 5.638507 6.341530 2.505184 22 O 6.341696 4.638285 4.650928 5.501048 3.508592 23 O 5.727207 4.704966 4.925839 5.727065 2.353622 16 17 18 19 20 16 H 0.000000 17 C 2.223270 0.000000 18 H 2.767415 1.090065 0.000000 19 C 2.262704 2.305865 3.378700 0.000000 20 C 3.378686 1.493488 2.262730 2.274931 0.000000 21 O 2.921979 3.508603 4.565817 1.218058 3.406143 22 O 4.565796 2.505186 2.922014 3.406136 1.218058 23 O 3.377206 2.353631 3.377236 1.409709 1.409713 21 22 23 21 O 0.000000 22 O 4.447661 0.000000 23 O 2.241660 2.241654 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2266779 0.8247397 0.6342684 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8612040260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000268 0.000000 0.000061 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718017527940E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.04D-07 Max=7.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.40D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.90D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007119938 -0.001189493 0.005269622 2 1 0.001084548 -0.000148088 0.000773120 3 6 0.000082436 -0.000269821 -0.000232993 4 1 -0.000206148 0.000030351 -0.000160791 5 6 0.000082541 0.000271405 -0.000232882 6 1 -0.000206156 -0.000030210 -0.000160689 7 6 0.007121557 0.001190385 0.005267855 8 1 0.001084779 0.000148124 0.000772652 9 6 0.002279880 0.000006411 0.001120242 10 1 -0.000357000 -0.000056823 0.000183792 11 1 0.000319169 -0.000005851 -0.000491618 12 6 0.002276283 -0.000008573 0.001114034 13 1 -0.000358257 0.000057454 0.000182802 14 1 0.000319235 0.000004507 -0.000493148 15 6 -0.006451813 -0.000211702 -0.006415993 16 1 -0.000282463 0.000018932 -0.000168719 17 6 -0.006452360 0.000213598 -0.006418155 18 1 -0.000282759 -0.000018631 -0.000169261 19 6 -0.003076675 -0.000098997 -0.001973087 20 6 -0.003075491 0.000098748 -0.001973469 21 8 -0.000183930 0.000240577 0.000992444 22 8 -0.000179823 -0.000241577 0.000995669 23 8 -0.000657491 -0.000000726 0.002218574 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121557 RMS 0.002340020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000302 at pt 68 Maximum DWI gradient std dev = 0.004174204 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58764 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534095 -1.398021 0.412284 2 1 0 1.412688 -2.487548 0.303376 3 6 0 0.930713 -0.721760 1.411595 4 1 0 0.335761 -1.234523 2.183390 5 6 0 0.930970 0.722508 1.411280 6 1 0 0.336342 1.235818 2.182963 7 6 0 1.534403 1.398142 0.411574 8 1 0 1.413327 2.487666 0.302247 9 6 0 2.504130 0.761068 -0.514185 10 1 0 2.350670 1.139782 -1.560342 11 1 0 3.526803 1.119337 -0.201792 12 6 0 2.504291 -0.761616 -0.513440 13 1 0 2.351617 -1.141374 -1.559332 14 1 0 3.526819 -1.119369 -0.199975 15 6 0 -0.329619 0.677820 -1.179154 16 1 0 0.262604 1.384414 -1.760584 17 6 0 -0.329532 -0.677876 -1.179076 18 1 0 0.262882 -1.384438 -1.760350 19 6 0 -1.427751 1.137238 -0.276571 20 6 0 -1.427724 -1.137315 -0.276575 21 8 0 -1.865263 2.224140 0.056100 22 8 0 -1.865340 -2.224220 0.055951 23 8 0 -2.083163 -0.000045 0.237673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101667 0.000000 3 C 1.349082 2.139733 0.000000 4 H 2.144657 2.502857 1.101164 0.000000 5 C 2.420412 3.429863 1.444267 2.186412 0.000000 6 H 3.392200 4.307530 2.186411 2.470341 1.101164 7 C 2.796163 3.889101 2.420427 3.392196 1.349083 8 H 3.889120 4.975214 3.429866 4.307497 2.139721 9 C 2.541845 3.523231 2.895349 3.995136 2.486712 10 H 3.316397 4.184588 3.783388 4.869570 3.319670 11 H 3.268801 4.211210 3.568240 4.627364 3.081854 12 C 1.484337 2.199461 2.486664 3.492714 2.895256 13 H 2.149762 2.482630 3.319857 4.252096 3.783759 14 H 2.103202 2.568040 3.081399 3.984538 3.567504 15 C 3.211731 3.905519 3.203005 3.925110 2.881221 16 H 3.752331 4.535935 3.865883 4.734882 3.308407 17 C 2.554240 2.916832 2.881271 3.472557 3.203106 18 H 2.517241 2.607272 3.308531 3.947261 3.865851 19 C 3.959114 4.641497 3.445014 3.845338 2.929915 20 C 3.052026 3.198032 2.929988 3.028325 3.445465 21 O 4.980215 5.745094 4.281725 4.618681 3.451134 22 O 3.516495 3.297882 3.451531 3.217195 4.282461 23 O 3.881930 4.291032 3.313972 3.340800 3.314277 6 7 8 9 10 6 H 0.000000 7 C 2.144648 0.000000 8 H 2.502820 1.101669 0.000000 9 C 3.492749 1.484340 2.199444 0.000000 10 H 4.251949 2.149767 2.482870 1.123130 0.000000 11 H 3.984929 2.103238 2.567715 1.127743 1.797043 12 C 3.995038 2.541827 3.523262 1.522683 2.175986 13 H 4.870025 3.316843 4.185187 2.175977 2.281156 14 H 4.626493 3.268268 4.210674 2.163484 2.887505 15 C 3.472563 2.554184 2.916840 2.911915 2.746391 16 H 3.947034 2.517128 2.607029 2.639415 2.111862 17 C 3.925419 3.211584 3.905449 3.246888 3.260787 18 H 4.735066 3.751902 4.535529 3.343549 3.281852 19 C 3.028373 3.052207 3.198501 3.956975 3.990557 20 C 3.846169 3.959329 4.641885 4.372618 4.594507 21 O 3.216735 3.516583 3.298361 4.642995 4.643578 22 O 4.619896 4.980585 5.745623 5.322524 5.630600 23 O 3.341484 3.882261 4.291657 4.710397 4.918429 11 12 13 14 15 11 H 0.000000 12 C 2.163478 0.000000 13 H 2.887003 1.123127 0.000000 14 H 2.238706 1.127747 1.797064 0.000000 15 C 4.002769 3.247490 3.262365 4.365867 0.000000 16 H 3.626995 3.344543 3.283912 4.399947 1.089983 17 C 4.365361 2.912153 2.747359 4.003124 1.355696 18 H 4.398997 2.639433 2.112416 3.627440 2.223005 19 C 4.955150 4.372951 4.595777 5.444805 1.493859 20 C 5.444759 3.957018 3.991102 4.955168 2.305472 21 O 5.510124 5.322791 5.631907 6.349738 2.505027 22 O 6.349882 4.642961 4.643750 5.510134 3.507957 23 O 5.737409 4.710509 4.919261 5.737275 2.354107 16 17 18 19 20 16 H 0.000000 17 C 2.223019 0.000000 18 H 2.768852 1.089983 0.000000 19 C 2.262895 2.305480 3.379155 0.000000 20 C 3.379143 1.493860 2.262919 2.274553 0.000000 21 O 2.921181 3.507966 4.566215 1.217967 3.406096 22 O 4.566200 2.505030 2.921217 3.406090 1.217967 23 O 3.378222 2.354114 3.378249 1.409760 1.409764 21 22 23 21 O 0.000000 22 O 4.448360 0.000000 23 O 2.242197 2.242191 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236420 0.8202926 0.6321011 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3752445747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000281 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.732710357418E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=9.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.86D-07 Max=7.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.35D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.81D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=3.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006382019 -0.000917572 0.004634560 2 1 0.000981169 -0.000105857 0.000699917 3 6 0.000219132 -0.000200388 -0.000195798 4 1 -0.000152334 0.000020897 -0.000134197 5 6 0.000218983 0.000201870 -0.000195713 6 1 -0.000152404 -0.000020781 -0.000134152 7 6 0.006383529 0.000918355 0.004633243 8 1 0.000981381 0.000105896 0.000699508 9 6 0.002267944 0.000005584 0.001085421 10 1 -0.000293620 -0.000050872 0.000180712 11 1 0.000288406 -0.000001039 -0.000420182 12 6 0.002264605 -0.000007748 0.001079836 13 1 -0.000294751 0.000051433 0.000179863 14 1 0.000288408 -0.000000171 -0.000421561 15 6 -0.005871917 -0.000157852 -0.005677173 16 1 -0.000300168 0.000008908 -0.000209373 17 6 -0.005872559 0.000159632 -0.005679229 18 1 -0.000300465 -0.000008658 -0.000209898 19 6 -0.002843076 -0.000067054 -0.001785181 20 6 -0.002842041 0.000066906 -0.001785552 21 8 -0.000339014 0.000170457 0.000911077 22 8 -0.000334845 -0.000171334 0.000914047 23 8 -0.000678380 -0.000000610 0.001829828 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383529 RMS 0.002101857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000361 at pt 68 Maximum DWI gradient std dev = 0.004369692 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84646 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547643 -1.399785 0.421992 2 1 0 1.437269 -2.491259 0.320780 3 6 0 0.931341 -0.722172 1.411253 4 1 0 0.332133 -1.234120 2.180320 5 6 0 0.931598 0.722923 1.410938 6 1 0 0.332712 1.235418 2.179893 7 6 0 1.547954 1.399908 0.421280 8 1 0 1.437914 2.491377 0.319640 9 6 0 2.509106 0.761016 -0.511774 10 1 0 2.343457 1.138789 -1.556621 11 1 0 3.535198 1.119683 -0.211737 12 6 0 2.509259 -0.761569 -0.511041 13 1 0 2.344375 -1.140369 -1.555635 14 1 0 3.535218 -1.119746 -0.209952 15 6 0 -0.342163 0.677379 -1.191149 16 1 0 0.254908 1.384836 -1.766441 17 6 0 -0.342078 -0.677432 -1.191076 18 1 0 0.255176 -1.384853 -1.766219 19 6 0 -1.433819 1.137087 -0.280354 20 6 0 -1.433790 -1.137165 -0.280359 21 8 0 -1.865976 2.224419 0.057572 22 8 0 -1.866046 -2.224501 0.057428 23 8 0 -2.084370 -0.000046 0.240464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101699 0.000000 3 C 1.348193 2.138869 0.000000 4 H 2.143974 2.501922 1.101184 0.000000 5 C 2.421449 3.431489 1.445095 2.186624 0.000000 6 H 3.392723 4.308650 2.186624 2.469538 1.101184 7 C 2.799693 3.894038 2.421462 3.392719 1.348194 8 H 3.894055 4.982636 3.431491 4.308620 2.138859 9 C 2.542714 3.524099 2.896070 3.995891 2.487329 10 H 3.315507 4.186055 3.776972 4.862185 3.312506 11 H 3.271040 4.209962 3.578630 4.639175 3.093417 12 C 1.484108 2.198390 2.487286 3.493796 2.895986 13 H 2.147810 2.483682 3.312699 4.244439 3.777347 14 H 2.104335 2.562052 3.092983 3.998278 3.577926 15 C 3.238550 3.936061 3.217616 3.933867 2.897481 16 H 3.770215 4.558352 3.872309 4.737279 3.315384 17 C 2.587437 2.956645 2.897535 3.482926 3.217720 18 H 2.541449 2.641409 3.315520 3.950166 3.872286 19 C 3.977202 4.665769 3.451429 3.846574 2.937209 20 C 3.074282 3.230776 2.937281 3.030318 3.451880 21 O 4.992039 5.763534 4.282503 4.615109 3.451450 22 O 3.530771 3.324516 3.451842 3.212401 4.283236 23 O 3.896632 4.314456 3.314623 3.335485 3.314929 6 7 8 9 10 6 H 0.000000 7 C 2.143966 0.000000 8 H 2.501888 1.101701 0.000000 9 C 3.493826 1.484111 2.198375 0.000000 10 H 4.244287 2.147813 2.483921 1.123324 0.000000 11 H 3.998651 2.104370 2.561739 1.127620 1.797032 12 C 3.995803 2.542698 3.524127 1.522585 2.175336 13 H 4.862646 3.315944 4.186635 2.175327 2.279158 14 H 4.638340 3.270524 4.209437 2.163624 2.887003 15 C 3.482928 2.587377 2.956644 2.932283 2.749368 16 H 3.949928 2.541322 2.641150 2.654195 2.113434 17 C 3.934179 3.238403 3.935986 3.264940 3.262572 18 H 4.737471 3.769791 4.557943 3.355382 3.282319 19 C 3.030366 3.074466 3.231245 3.967574 3.987064 20 C 3.847404 3.977416 4.666155 4.382131 4.590905 21 O 3.211946 3.530867 3.325002 4.648338 4.637192 22 O 4.616322 4.992407 5.764062 5.327219 5.624659 23 O 3.336171 3.896966 4.315083 4.716471 4.912445 11 12 13 14 15 11 H 0.000000 12 C 2.163617 0.000000 13 H 2.886512 1.123322 0.000000 14 H 2.239430 1.127624 1.797051 0.000000 15 C 4.023532 3.265536 3.264130 4.384802 0.000000 16 H 3.639741 3.356364 3.284353 4.410898 1.089930 17 C 4.384289 2.932516 2.750317 4.023887 1.354811 18 H 4.409950 2.654213 2.113970 3.640181 2.222684 19 C 4.969521 4.382463 4.592157 5.457983 1.494186 20 C 5.457922 3.967610 3.987590 4.969537 2.305159 21 O 5.519570 5.327488 5.625948 6.358294 2.504924 22 O 6.358416 4.648293 4.637345 5.519568 3.507431 23 O 5.747853 4.716578 4.913257 5.747727 2.354508 16 17 18 19 20 16 H 0.000000 17 C 2.222697 0.000000 18 H 2.769689 1.089930 0.000000 19 C 2.263102 2.305166 3.379450 0.000000 20 C 3.379441 1.494187 2.263125 2.274252 0.000000 21 O 2.920629 3.507439 4.566437 1.217885 3.406058 22 O 4.566427 2.504928 2.920665 3.406052 1.217885 23 O 3.379021 2.354515 3.379045 1.409802 1.409805 21 22 23 21 O 0.000000 22 O 4.448920 0.000000 23 O 2.242630 2.242624 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2207206 0.8156782 0.6298458 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8800795874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000289 0.000000 0.000057 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.745933840525E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=6.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.30D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.75D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005734559 -0.000713662 0.004089528 2 1 0.000879360 -0.000072472 0.000627475 3 6 0.000366675 -0.000151857 -0.000151319 4 1 -0.000108493 0.000015033 -0.000111953 5 6 0.000366366 0.000153184 -0.000151322 6 1 -0.000108604 -0.000014939 -0.000111956 7 6 0.005735965 0.000714318 0.004088517 8 1 0.000879548 0.000072512 0.000627120 9 6 0.002228314 0.000006802 0.001051988 10 1 -0.000237714 -0.000044905 0.000175889 11 1 0.000261630 0.000001325 -0.000356077 12 6 0.002225201 -0.000008873 0.001047025 13 1 -0.000238731 0.000045407 0.000175168 14 1 0.000261579 -0.000002404 -0.000357312 15 6 -0.005365365 -0.000118864 -0.005048981 16 1 -0.000310080 0.000002223 -0.000237042 17 6 -0.005366090 0.000120509 -0.005050962 18 1 -0.000310379 -0.000002017 -0.000237551 19 6 -0.002614429 -0.000043035 -0.001597341 20 6 -0.002613541 0.000042970 -0.001597728 21 8 -0.000476086 0.000109896 0.000823491 22 8 -0.000471911 -0.000110644 0.000826223 23 8 -0.000717776 -0.000000510 0.001477118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735965 RMS 0.001895520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 68 Maximum DWI gradient std dev = 0.004596231 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10527 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561147 -1.401305 0.431480 2 1 0 1.461595 -2.494534 0.337986 3 6 0 0.932397 -0.722509 1.411007 4 1 0 0.329319 -1.233796 2.177507 5 6 0 0.932653 0.723263 1.410692 6 1 0 0.329893 1.235096 2.177080 7 6 0 1.561462 1.401429 0.430766 8 1 0 1.462246 2.494653 0.336837 9 6 0 2.514497 0.760968 -0.509185 10 1 0 2.336986 1.137846 -1.552610 11 1 0 3.543683 1.120087 -0.221021 12 6 0 2.514642 -0.761525 -0.508464 13 1 0 2.337876 -1.139414 -1.551647 14 1 0 3.543704 -1.120181 -0.219268 15 6 0 -0.354869 0.677002 -1.203005 16 1 0 0.246072 1.385012 -1.773510 17 6 0 -0.354786 -0.677051 -1.202937 18 1 0 0.246331 -1.385023 -1.773303 19 6 0 -1.439993 1.136971 -0.284096 20 6 0 -1.439962 -1.137049 -0.284102 21 8 0 -1.866998 2.224625 0.059037 22 8 0 -1.867061 -2.224708 0.058898 23 8 0 -2.085785 -0.000047 0.242943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101727 0.000000 3 C 1.347428 2.138106 0.000000 4 H 2.143378 2.501070 1.101200 0.000000 5 C 2.422323 3.432885 1.445772 2.186801 0.000000 6 H 3.393187 4.309659 2.186801 2.468892 1.101200 7 C 2.802734 3.898347 2.422335 3.393183 1.347429 8 H 3.898362 4.989188 3.432887 4.309632 2.138097 9 C 2.543452 3.524854 2.896701 3.996549 2.487887 10 H 3.314487 4.187463 3.770519 4.854810 3.305327 11 H 3.273167 4.208689 3.588521 4.650359 3.104422 12 C 1.483903 2.197432 2.487849 3.494728 2.896627 13 H 2.145854 2.484941 3.305525 4.236721 3.770898 14 H 2.105478 2.556278 3.104008 4.011199 3.587847 15 C 3.265275 3.966465 3.232452 3.942985 2.913978 16 H 3.788795 4.581135 3.879927 4.740846 3.323921 17 C 2.620432 2.996153 2.914036 3.493618 3.232558 18 H 2.567114 2.676831 3.324070 3.954574 3.879914 19 C 3.995214 4.689780 3.458218 3.848440 2.944980 20 C 3.096537 3.263249 2.945051 3.033024 3.458668 21 O 5.003825 5.781680 4.283694 4.612201 3.452406 22 O 3.545338 3.351216 3.452791 3.208504 4.284423 23 O 3.911417 4.337673 3.315983 3.331276 3.316290 6 7 8 9 10 6 H 0.000000 7 C 2.143371 0.000000 8 H 2.501040 1.101729 0.000000 9 C 3.494755 1.483905 2.197419 0.000000 10 H 4.236563 2.145855 2.485177 1.123513 0.000000 11 H 4.011553 2.105512 2.555977 1.127488 1.797098 12 C 3.996470 2.543438 3.524878 1.522492 2.174720 13 H 4.855275 3.314915 4.188024 2.174712 2.277260 14 H 4.649559 3.272667 4.208176 2.163802 2.886633 15 C 3.493615 2.620368 2.996144 2.953252 2.753304 16 H 3.954322 2.566973 2.676555 2.670898 2.117028 17 C 3.943299 3.265129 3.966386 3.283591 3.265234 18 H 4.741048 3.788377 4.580724 3.368656 3.283963 19 C 3.033070 3.096723 3.263717 3.978697 3.984307 20 C 3.849269 3.995428 4.690164 4.392137 4.587983 21 O 3.208053 3.545444 3.351710 4.654317 4.631629 22 O 4.613410 5.004191 5.782207 5.332450 5.619407 23 O 3.331961 3.911754 4.338303 4.723074 4.907108 11 12 13 14 15 11 H 0.000000 12 C 2.163795 0.000000 13 H 2.886153 1.123511 0.000000 14 H 2.240269 1.127492 1.797116 0.000000 15 C 4.044666 3.284180 3.266771 4.404143 0.000000 16 H 3.654400 3.369625 3.285969 4.423351 1.089901 17 C 4.403626 2.953480 2.754234 4.045021 1.354053 18 H 4.422407 2.670918 2.117549 3.654837 2.222303 19 C 4.984103 4.392467 4.589217 5.471396 1.494477 20 C 5.471321 3.978724 3.984813 4.984116 2.304906 21 O 5.529368 5.332722 5.620679 6.367172 2.504880 22 O 6.367272 4.654259 4.631761 5.529352 3.507000 23 O 5.758547 4.723176 4.907900 5.758427 2.354832 16 17 18 19 20 16 H 0.000000 17 C 2.222316 0.000000 18 H 2.770035 1.089901 0.000000 19 C 2.263337 2.304912 3.379628 0.000000 20 C 3.379621 1.494477 2.263359 2.274020 0.000000 21 O 2.920317 3.507006 4.566530 1.217812 3.406018 22 O 4.566523 2.504885 2.920352 3.406012 1.217812 23 O 3.379649 2.354838 3.379670 1.409832 1.409835 21 22 23 21 O 0.000000 22 O 4.449334 0.000000 23 O 2.242957 2.242951 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179017 0.8109003 0.6275011 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3755178879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000294 0.000000 0.000053 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.757880472734E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.52D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.26D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.70D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005168765 -0.000560101 0.003623683 2 1 0.000784187 -0.000047190 0.000559510 3 6 0.000514919 -0.000117233 -0.000096886 4 1 -0.000072025 0.000011456 -0.000092397 5 6 0.000514530 0.000118384 -0.000096994 6 1 -0.000072161 -0.000011377 -0.000092440 7 6 0.005170056 0.000560633 0.003622873 8 1 0.000784352 0.000047230 0.000559203 9 6 0.002170350 0.000008709 0.001019524 10 1 -0.000189967 -0.000039557 0.000169822 11 1 0.000238554 0.000002483 -0.000300407 12 6 0.002167455 -0.000010632 0.001015159 13 1 -0.000190882 0.000040007 0.000169215 14 1 0.000238464 -0.000003440 -0.000301507 15 6 -0.004924414 -0.000090031 -0.004517332 16 1 -0.000315147 -0.000001923 -0.000255498 17 6 -0.004925209 0.000091534 -0.004519247 18 1 -0.000315446 0.000002096 -0.000255989 19 6 -0.002403863 -0.000025965 -0.001426509 20 6 -0.002403120 0.000025967 -0.001426924 21 8 -0.000590161 0.000059846 0.000734559 22 8 -0.000586029 -0.000060472 0.000737065 23 8 -0.000763208 -0.000000423 0.001171518 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170056 RMS 0.001718388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000345 at pt 68 Maximum DWI gradient std dev = 0.004786042 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36408 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574582 -1.402619 0.440750 2 1 0 1.485471 -2.497395 0.354854 3 6 0 0.933951 -0.722786 1.410905 4 1 0 0.327331 -1.233520 2.174993 5 6 0 0.934205 0.723543 1.410590 6 1 0 0.327901 1.234823 2.174564 7 6 0 1.574900 1.402745 0.440033 8 1 0 1.486128 2.497514 0.353695 9 6 0 2.520262 0.760924 -0.506423 10 1 0 2.331269 1.136951 -1.548335 11 1 0 3.552241 1.120527 -0.229618 12 6 0 2.520400 -0.761486 -0.505713 13 1 0 2.332131 -1.138508 -1.547394 14 1 0 3.552263 -1.120652 -0.227896 15 6 0 -0.367734 0.676678 -1.214738 16 1 0 0.236154 1.384995 -1.781719 17 6 0 -0.367653 -0.676722 -1.214675 18 1 0 0.236403 -1.385000 -1.781527 19 6 0 -1.446252 1.136882 -0.287780 20 6 0 -1.446219 -1.136960 -0.287788 21 8 0 -1.868330 2.224760 0.060469 22 8 0 -1.868385 -2.224844 0.060334 23 8 0 -2.087432 -0.000048 0.245099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101749 0.000000 3 C 1.346767 2.137441 0.000000 4 H 2.142855 2.500315 1.101212 0.000000 5 C 2.423063 3.434081 1.446328 2.186939 0.000000 6 H 3.393586 4.310541 2.186939 2.468343 1.101213 7 C 2.805364 3.902094 2.423074 3.393583 1.346768 8 H 3.902107 4.994909 3.434082 4.310516 2.137433 9 C 2.544085 3.525512 2.897227 3.997092 2.488355 10 H 3.313375 4.188791 3.764069 4.847481 3.298170 11 H 3.275179 4.207434 3.597855 4.660873 3.114801 12 C 1.483717 2.196595 2.488321 3.495505 2.897161 13 H 2.143910 2.486353 3.298373 4.228997 3.764452 14 H 2.106612 2.550813 3.114406 4.023282 3.597209 15 C 3.291916 3.996589 3.247596 3.952499 2.930800 16 H 3.808090 4.604203 3.888767 4.745578 3.334011 17 C 2.653231 3.035184 2.930864 3.504693 3.247705 18 H 2.594137 2.713249 3.334175 3.960463 3.888765 19 C 4.013136 4.713380 3.465438 3.850929 2.953284 20 C 3.118747 3.295236 2.953355 3.036461 3.465887 21 O 5.015589 5.799430 4.285380 4.609972 3.454082 22 O 3.560167 3.377777 3.454461 3.205569 4.286104 23 O 3.926300 4.360554 3.318164 3.328217 3.318471 6 7 8 9 10 6 H 0.000000 7 C 2.142849 0.000000 8 H 2.500289 1.101751 0.000000 9 C 3.495529 1.483719 2.196584 0.000000 10 H 4.228834 2.143909 2.486586 1.123696 0.000000 11 H 4.023620 2.106646 2.550523 1.127349 1.797236 12 C 3.997023 2.544072 3.525533 1.522411 2.174142 13 H 4.847949 3.313794 4.189334 2.174134 2.275460 14 H 4.660106 3.274695 4.206933 2.164008 2.886374 15 C 3.504683 2.653162 3.035166 2.974782 2.758216 16 H 3.960196 2.593982 2.712956 2.689422 2.122616 17 C 3.952814 3.291771 3.996506 3.302802 3.268780 18 H 4.745788 3.807680 4.603792 3.383326 3.286804 19 C 3.036504 3.118935 3.295704 3.990286 3.982294 20 C 3.851757 4.013350 4.713763 4.402583 4.585746 21 O 3.205122 3.560282 3.378278 4.660893 4.626901 22 O 4.611175 5.015953 5.799955 5.338188 5.614853 23 O 3.328901 3.926640 4.361186 4.730192 4.902458 11 12 13 14 15 11 H 0.000000 12 C 2.164001 0.000000 13 H 2.885905 1.123694 0.000000 14 H 2.241180 1.127353 1.797252 0.000000 15 C 4.066162 3.303385 3.270295 4.423870 0.000000 16 H 3.670885 3.384280 3.288783 4.437252 1.089891 17 C 4.423349 2.975006 2.759127 4.066516 1.353400 18 H 4.436313 2.689445 2.123123 3.671318 2.221879 19 C 4.998858 4.402911 4.586961 5.484998 1.494737 20 C 5.484910 3.990305 3.982780 4.998867 2.304701 21 O 5.539501 5.338462 5.616108 6.376344 2.504895 22 O 6.376422 4.660821 4.627012 5.539471 3.506649 23 O 5.769485 4.730288 4.903230 5.769371 2.355089 16 17 18 19 20 16 H 0.000000 17 C 2.221891 0.000000 18 H 2.769995 1.089891 0.000000 19 C 2.263604 2.304706 3.379719 0.000000 20 C 3.379714 1.494738 2.263625 2.273842 0.000000 21 O 2.920226 3.506654 4.566532 1.217746 3.405968 22 O 4.566529 2.504900 2.920261 3.405963 1.217746 23 O 3.380146 2.355094 3.380165 1.409852 1.409855 21 22 23 21 O 0.000000 22 O 4.449604 0.000000 23 O 2.243182 2.243176 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151698 0.8059661 0.6250688 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8614503167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000296 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.768728900399E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.32D-06 Max=4.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.37D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=3.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004675515 -0.000442791 0.003226535 2 1 0.000698027 -0.000028649 0.000497798 3 6 0.000656565 -0.000091846 -0.000032055 4 1 -0.000041095 0.000009214 -0.000074420 5 6 0.000656140 0.000092824 -0.000032261 6 1 -0.000041241 -0.000009146 -0.000074492 7 6 0.004676693 0.000443212 0.003225856 8 1 0.000698169 0.000028688 0.000497532 9 6 0.002100080 0.000010449 0.000986701 10 1 -0.000150026 -0.000034968 0.000162896 11 1 0.000218654 0.000003087 -0.000253082 12 6 0.002097411 -0.000012204 0.000982890 13 1 -0.000150848 0.000035372 0.000162387 14 1 0.000218539 -0.000003930 -0.000254056 15 6 -0.004541451 -0.000068347 -0.004068601 16 1 -0.000317050 -0.000004299 -0.000267005 17 6 -0.004542303 0.000069712 -0.004070455 18 1 -0.000317349 0.000004445 -0.000267477 19 6 -0.002217002 -0.000014334 -0.001279844 20 6 -0.002216388 0.000014378 -0.001280289 21 8 -0.000679730 0.000020376 0.000646819 22 8 -0.000675697 -0.000020891 0.000649113 23 8 -0.000805611 -0.000000350 0.000915510 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676693 RMS 0.001567176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000307 at pt 68 Maximum DWI gradient std dev = 0.004904058 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.62289 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587916 -1.403757 0.449802 2 1 0 1.508753 -2.499866 0.371281 3 6 0 0.936056 -0.723013 1.411001 4 1 0 0.326196 -1.233274 2.172838 5 6 0 0.936309 0.723773 1.410685 6 1 0 0.326761 1.234579 2.172406 7 6 0 1.588238 1.403884 0.449083 8 1 0 1.509415 2.499986 0.370112 9 6 0 2.526356 0.760888 -0.503500 10 1 0 2.326293 1.136102 -1.543828 11 1 0 3.560850 1.120991 -0.237528 12 6 0 2.526486 -0.761454 -0.502801 13 1 0 2.327127 -1.137648 -1.542908 14 1 0 3.560872 -1.121145 -0.235837 15 6 0 -0.380749 0.676398 -1.226358 16 1 0 0.225212 1.384831 -1.790987 17 6 0 -0.380671 -0.676438 -1.226300 18 1 0 0.225449 -1.384831 -1.790811 19 6 0 -1.452587 1.136815 -0.291412 20 6 0 -1.452552 -1.136892 -0.291421 21 8 0 -1.869960 2.224828 0.061842 22 8 0 -1.870005 -2.224914 0.061712 23 8 0 -2.089320 -0.000049 0.246938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101765 0.000000 3 C 1.346194 2.136868 0.000000 4 H 2.142395 2.499661 1.101221 0.000000 5 C 2.423691 3.435099 1.446787 2.187040 0.000000 6 H 3.393921 4.311292 2.187040 2.467853 1.101222 7 C 2.807641 3.905334 2.423700 3.393918 1.346195 8 H 3.905346 4.999852 3.435100 4.311270 2.136861 9 C 2.544630 3.526085 2.897642 3.997520 2.488721 10 H 3.312197 4.190022 3.757670 4.840241 3.291082 11 H 3.277079 4.206229 3.606598 4.670697 3.124517 12 C 1.483549 2.195877 2.488691 3.496130 2.897584 13 H 2.141994 2.487869 3.291289 4.221331 3.758055 14 H 2.107729 2.545713 3.124139 4.034527 3.605980 15 C 3.318464 4.026328 3.263126 3.962467 2.948031 16 H 3.828097 4.627500 3.898851 4.751482 3.345649 17 C 2.685823 3.073610 2.948100 3.516229 3.263238 18 H 2.622407 2.750421 3.345828 3.967824 3.898860 19 C 4.030952 4.736470 3.473152 3.854078 2.962189 20 C 3.140872 3.326590 2.962260 3.040692 3.473600 21 O 5.027331 5.816716 4.287624 4.608457 3.456543 22 O 3.575211 3.404033 3.456915 3.203670 4.288343 23 O 3.941271 4.382999 3.321237 3.326357 3.321544 6 7 8 9 10 6 H 0.000000 7 C 2.142389 0.000000 8 H 2.499638 1.101766 0.000000 9 C 3.496152 1.483551 2.195867 0.000000 10 H 4.221164 2.141991 2.488099 1.123874 0.000000 11 H 4.034850 2.107762 2.545435 1.127206 1.797436 12 C 3.997458 2.544618 3.526103 1.522342 2.173600 13 H 4.840712 3.312608 4.190547 2.173591 2.273751 14 H 4.669962 3.276609 4.205739 2.164235 2.886207 15 C 3.516211 2.685749 3.073583 2.996819 2.764090 16 H 3.967541 2.622235 2.750109 2.709648 2.130140 17 C 3.962784 3.318321 4.026242 3.322522 3.273191 18 H 4.751701 3.827695 4.627090 3.399331 3.290843 19 C 3.040730 3.141063 3.327056 4.002286 3.981015 20 C 3.854903 4.031166 4.736851 4.413418 4.584179 21 O 3.203226 3.575337 3.404543 4.668011 4.622990 22 O 4.609653 5.027691 5.817239 5.344387 5.610981 23 O 3.327038 3.941614 4.383633 4.737789 4.898502 11 12 13 14 15 11 H 0.000000 12 C 2.164227 0.000000 13 H 2.885748 1.123872 0.000000 14 H 2.242137 1.127209 1.797452 0.000000 15 C 4.087989 3.323096 3.274685 4.443947 0.000000 16 H 3.689082 3.400269 3.292794 4.452531 1.089896 17 C 4.443423 2.997039 2.764982 4.088342 1.352836 18 H 4.451599 2.709675 2.130635 3.689515 2.221429 19 C 5.013752 4.413744 4.585376 5.498749 1.494974 20 C 5.498649 4.002297 3.981482 5.013757 2.304537 21 O 5.549934 5.344664 5.612220 6.385771 2.504964 22 O 6.385829 4.667925 4.623081 5.549889 3.506368 23 O 5.780645 4.737881 4.899254 5.780536 2.355291 16 17 18 19 20 16 H 0.000000 17 C 2.221440 0.000000 18 H 2.769662 1.089896 0.000000 19 C 2.263901 2.304541 3.379749 0.000000 20 C 3.379746 1.494974 2.263920 2.273708 0.000000 21 O 2.920328 3.506371 4.566475 1.217686 3.405905 22 O 4.566474 2.504969 2.920361 3.405900 1.217686 23 O 3.380546 2.355296 3.380562 1.409861 1.409864 21 22 23 21 O 0.000000 22 O 4.449742 0.000000 23 O 2.243314 2.243308 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2125066 0.8008872 0.6225542 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3379719933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000297 0.000000 0.000044 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.778638379201E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.30D-06 Max=4.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.23D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.18D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.61D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=3.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004245808 -0.000351542 0.002888247 2 1 0.000621517 -0.000015413 0.000442858 3 6 0.000787115 -0.000072637 0.000041905 4 1 -0.000014489 0.000007702 -0.000057411 5 6 0.000786691 0.000073465 0.000041618 6 1 -0.000014634 -0.000007643 -0.000057502 7 6 0.004246866 0.000351868 0.002887661 8 1 0.000621638 0.000015449 0.000442628 9 6 0.002021423 0.000011642 0.000952507 10 1 -0.000117059 -0.000031057 0.000155423 11 1 0.000201366 0.000003423 -0.000213378 12 6 0.002018986 -0.000013229 0.000949205 13 1 -0.000117793 0.000031417 0.000154997 14 1 0.000201236 -0.000004164 -0.000214236 15 6 -0.004209168 -0.000051809 -0.003690281 16 1 -0.000316775 -0.000005542 -0.000273078 17 6 -0.004210062 0.000053041 -0.003692076 18 1 -0.000317072 0.000005668 -0.000273527 19 6 -0.002054372 -0.000006655 -0.001158149 20 6 -0.002053875 0.000006727 -0.001158615 21 8 -0.000745880 -0.000009195 0.000561442 22 8 -0.000741997 0.000008775 0.000563532 23 8 -0.000839470 -0.000000294 0.000706229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246866 RMS 0.001438346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000264 at pt 68 Maximum DWI gradient std dev = 0.004935332 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.88170 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601119 -1.404740 0.458638 2 1 0 1.531337 -2.501980 0.387194 3 6 0 0.938748 -0.723201 1.411354 4 1 0 0.325944 -1.233047 2.171111 5 6 0 0.938999 0.723963 1.411037 6 1 0 0.326503 1.234355 2.170676 7 6 0 1.601444 1.404867 0.457917 8 1 0 1.532004 2.502100 0.386016 9 6 0 2.532727 0.760857 -0.500435 10 1 0 2.322027 1.135295 -1.539128 11 1 0 3.569482 1.121469 -0.244774 12 6 0 2.532849 -0.761428 -0.499745 13 1 0 2.322835 -1.136830 -1.538227 14 1 0 3.569502 -1.121651 -0.243111 15 6 0 -0.393901 0.676155 -1.237875 16 1 0 0.213311 1.384564 -1.801221 17 6 0 -0.393825 -0.676192 -1.237823 18 1 0 0.213537 -1.384559 -1.801061 19 6 0 -1.458993 1.136765 -0.295002 20 6 0 -1.458956 -1.136841 -0.295012 21 8 0 -1.871866 2.224839 0.063130 22 8 0 -1.871902 -2.224925 0.063005 23 8 0 -2.091440 -0.000049 0.248481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101776 0.000000 3 C 1.345697 2.136380 0.000000 4 H 2.141989 2.499105 1.101228 0.000000 5 C 2.424220 3.435961 1.447164 2.187107 0.000000 6 H 3.394193 4.311918 2.187107 2.467402 1.101228 7 C 2.809607 3.908116 2.424228 3.394190 1.345697 8 H 3.908126 5.004080 3.435962 4.311898 2.136374 9 C 2.545098 3.526581 2.897953 3.997837 2.488986 10 H 3.310975 4.191143 3.751375 4.833142 3.284118 11 H 3.278867 4.205092 3.614738 4.679827 3.133553 12 C 1.483397 2.195269 2.488960 3.496616 2.897902 13 H 2.140121 2.489448 3.284329 4.213789 3.751761 14 H 2.108820 2.541006 3.133191 4.044941 3.614145 15 C 3.344905 4.055605 3.279110 3.972961 2.965745 16 H 3.848791 4.650976 3.910188 4.758571 3.358812 17 C 2.718192 3.111339 2.965822 3.528312 3.279225 18 H 2.651798 2.788134 3.359008 3.976650 3.910209 19 C 4.048642 4.758984 3.481419 3.857943 2.971757 20 C 3.162882 3.357211 2.971829 3.045799 3.481866 21 O 5.039037 5.833491 4.290477 4.607703 3.459833 22 O 3.590419 3.429854 3.460198 3.202883 4.291189 23 O 3.956301 4.404931 3.325246 3.325739 3.325552 6 7 8 9 10 6 H 0.000000 7 C 2.141984 0.000000 8 H 2.499085 1.101776 0.000000 9 C 3.496635 1.483400 2.195260 0.000000 10 H 4.213618 2.140116 2.489673 1.124047 0.000000 11 H 4.045251 2.108853 2.540738 1.127060 1.797689 12 C 3.997782 2.545087 3.526596 1.522285 2.173090 13 H 4.833614 3.311378 4.191651 2.173082 2.272125 14 H 4.679122 3.278413 4.204613 2.164476 2.886115 15 C 3.528285 2.718112 3.111303 3.019295 2.770889 16 H 3.976348 2.651609 2.787803 2.731436 2.139512 17 C 3.973278 3.344764 4.055517 3.342687 3.278433 18 H 4.758799 3.848398 4.650568 3.416589 3.296059 19 C 3.045831 3.163074 3.357676 4.014640 3.980448 20 C 3.858764 4.048856 4.759363 4.424589 4.583259 21 O 3.202442 3.590556 3.430373 4.675605 4.619856 22 O 4.608892 5.039393 5.834011 5.350992 5.607758 23 O 3.326415 3.956646 4.405567 4.745816 4.895227 11 12 13 14 15 11 H 0.000000 12 C 2.164468 0.000000 13 H 2.885666 1.124045 0.000000 14 H 2.243121 1.127063 1.797703 0.000000 15 C 4.110104 3.343254 3.279906 4.464328 0.000000 16 H 3.708858 3.417510 3.297982 4.469098 1.089912 17 C 4.463803 3.019511 2.771763 4.110456 1.352348 18 H 4.468173 2.731469 2.139998 3.709290 2.220968 19 C 5.028748 4.424913 4.584437 5.512613 1.495190 20 C 5.512502 4.014643 3.980895 5.028749 2.304407 21 O 5.560619 5.351273 5.608982 6.395409 2.505078 22 O 6.395447 4.675504 4.619926 5.560558 3.506144 23 O 5.791989 4.745903 4.895960 5.791885 2.355451 16 17 18 19 20 16 H 0.000000 17 C 2.220979 0.000000 18 H 2.769123 1.089912 0.000000 19 C 2.264222 2.304411 3.379740 0.000000 20 C 3.379738 1.495190 2.264239 2.273606 0.000000 21 O 2.920587 3.506147 4.566384 1.217632 3.405826 22 O 4.566384 2.505083 2.920619 3.405822 1.217632 23 O 3.380875 2.355455 3.380889 1.409862 1.409864 21 22 23 21 O 0.000000 22 O 4.449764 0.000000 23 O 2.243367 2.243362 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2098925 0.7956784 0.6199652 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8054177957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000296 0.000000 0.000040 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.787746528219E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.09D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.15D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.58D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=3.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003870941 -0.000279421 0.002599734 2 1 0.000554293 -0.000006217 0.000394474 3 6 0.000904348 -0.000057632 0.000122628 4 1 0.000008602 0.000006575 -0.000041112 5 6 0.000903942 0.000058334 0.000122288 6 1 0.000008461 -0.000006523 -0.000041215 7 6 0.003871879 0.000279671 0.002599210 8 1 0.000554395 0.000006251 0.000394273 9 6 0.001937082 0.000012222 0.000916630 10 1 -0.000090079 -0.000027683 0.000147650 11 1 0.000186175 0.000003606 -0.000180306 12 6 0.001934882 -0.000013649 0.000913780 13 1 -0.000090731 0.000028003 0.000147294 14 1 0.000186041 -0.000004256 -0.000181057 15 6 -0.003920570 -0.000039044 -0.003371060 16 1 -0.000314906 -0.000006127 -0.000274862 17 6 -0.003921481 0.000040151 -0.003372777 18 1 -0.000315197 0.000006239 -0.000275284 19 6 -0.001913715 -0.000001733 -0.001058902 20 6 -0.001913321 0.000001819 -0.001059385 21 8 -0.000791294 -0.000030080 0.000478979 22 8 -0.000787599 0.000029742 0.000480877 23 8 -0.000862149 -0.000000248 0.000538143 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921481 RMS 0.001328425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 68 Maximum DWI gradient std dev = 0.004878355 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.14052 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614161 -1.405583 0.467262 2 1 0 1.553156 -2.503768 0.402545 3 6 0 0.942048 -0.723355 1.412018 4 1 0 0.326599 -1.232836 2.169884 5 6 0 0.942298 0.724120 1.411700 6 1 0 0.327152 1.234146 2.169445 7 6 0 1.614489 1.405711 0.466539 8 1 0 1.553827 2.503888 0.401359 9 6 0 2.539319 0.760832 -0.497250 10 1 0 2.318430 1.134528 -1.534274 11 1 0 3.578105 1.121955 -0.251387 12 6 0 2.539434 -0.761407 -0.496570 13 1 0 2.319212 -1.136053 -1.533391 14 1 0 3.578124 -1.122163 -0.249751 15 6 0 -0.407174 0.675945 -1.249299 16 1 0 0.200528 1.384229 -1.812319 17 6 0 -0.407102 -0.675979 -1.249253 18 1 0 0.200741 -1.384219 -1.812176 19 6 0 -1.465463 1.136726 -0.298566 20 6 0 -1.465425 -1.136802 -0.298579 21 8 0 -1.874020 2.224802 0.064309 22 8 0 -1.874047 -2.224890 0.064189 23 8 0 -2.093775 -0.000050 0.249754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101781 0.000000 3 C 1.345264 2.135967 0.000000 4 H 2.141630 2.498639 1.101231 0.000000 5 C 2.424664 3.436684 1.447475 2.187145 0.000000 6 H 3.394405 4.312426 2.187145 2.466982 1.101231 7 C 2.811294 3.910484 2.424671 3.394403 1.345264 8 H 3.910492 5.007656 3.436685 4.312409 2.135962 9 C 2.545497 3.527005 2.898170 3.998055 2.489159 10 H 3.309729 4.192149 3.745236 4.826240 3.277337 11 H 3.280545 4.204035 3.622275 4.688270 3.141911 12 C 1.483261 2.194760 2.489136 3.496979 2.898125 13 H 2.138307 2.491051 3.277550 4.206438 3.745624 14 H 2.109878 2.536695 3.141564 4.054541 3.621707 15 C 3.371222 4.084368 3.295611 3.984053 2.984009 16 H 3.870129 4.674585 3.922768 4.766850 3.373465 17 C 2.750318 3.148311 2.984093 3.541032 3.295729 18 H 2.682173 2.826200 3.373678 3.986923 3.922802 19 C 4.066192 4.780880 3.490288 3.862584 2.982041 20 C 3.184746 3.387034 2.982114 3.051865 3.490733 21 O 5.050690 5.849727 4.293971 4.607757 3.463980 22 O 3.605735 3.455137 3.464338 3.203274 4.294676 23 O 3.971350 4.426291 3.330202 3.326390 3.330507 6 7 8 9 10 6 H 0.000000 7 C 2.141626 0.000000 8 H 2.498621 1.101781 0.000000 9 C 3.496995 1.483263 2.194752 0.000000 10 H 4.206263 2.138300 2.491273 1.124215 0.000000 11 H 4.054838 2.109910 2.536438 1.126914 1.797982 12 C 3.998008 2.545487 3.527018 1.522240 2.172612 13 H 4.826712 3.310124 4.192642 2.172604 2.270581 14 H 4.687593 3.280104 4.203567 2.164727 2.886084 15 C 3.540994 2.750233 3.148265 3.042138 2.778566 16 H 3.986603 2.681966 2.825849 2.754627 2.150621 17 C 3.984370 3.371084 4.084277 3.363232 3.284463 18 H 4.767087 3.869747 4.674180 3.434999 3.302412 19 C 3.051891 3.184941 3.387498 4.027288 3.980556 20 C 3.863401 4.066406 4.781258 4.436041 4.582952 21 O 3.202836 3.605883 3.455665 4.683601 4.617445 22 O 4.608938 5.051043 5.850243 5.357942 5.605143 23 O 3.327062 3.971698 4.426928 4.754210 4.892604 11 12 13 14 15 11 H 0.000000 12 C 2.164718 0.000000 13 H 2.885645 1.124213 0.000000 14 H 2.244118 1.126917 1.797994 0.000000 15 C 4.132457 3.363790 3.285914 4.484963 0.000000 16 H 3.730057 3.435903 3.304307 4.486845 1.089935 17 C 4.484437 3.042351 2.779423 4.132809 1.351924 18 H 4.485929 2.754668 2.151099 3.730491 2.220511 19 C 5.043810 4.436363 4.584112 5.526549 1.495388 20 C 5.526428 4.027284 3.980985 5.043807 2.304304 21 O 5.571499 5.358228 5.606352 6.405208 2.505226 22 O 6.405225 4.683486 4.617494 5.571421 3.505968 23 O 5.803469 4.754291 4.893318 5.803368 2.355578 16 17 18 19 20 16 H 0.000000 17 C 2.220521 0.000000 18 H 2.768449 1.089935 0.000000 19 C 2.264560 2.304308 3.379706 0.000000 20 C 3.379706 1.495389 2.264575 2.273529 0.000000 21 O 2.920966 3.505970 4.566274 1.217582 3.405734 22 O 4.566277 2.505231 2.920995 3.405730 1.217582 23 O 3.381153 2.355582 3.381165 1.409855 1.409857 21 22 23 21 O 0.000000 22 O 4.449692 0.000000 23 O 2.243357 2.243352 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073078 0.7903571 0.6173113 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2643473690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000294 0.000000 0.000037 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.796169476828E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=4.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=5.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.12D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.54D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003542791 -0.000221818 0.002352777 2 1 0.000495477 -0.000000037 0.000352048 3 6 0.001007577 -0.000045578 0.000207283 4 1 0.000028748 0.000005657 -0.000025479 5 6 0.001007201 0.000046180 0.000206912 6 1 0.000028617 -0.000005609 -0.000025585 7 6 0.003543611 0.000222011 0.002352298 8 1 0.000495563 0.000000068 0.000351873 9 6 0.001849079 0.000012268 0.000879283 10 1 -0.000068107 -0.000024729 0.000139777 11 1 0.000172663 0.000003680 -0.000152817 12 6 0.001847118 -0.000013549 0.000876834 13 1 -0.000068683 0.000025011 0.000139481 14 1 0.000172532 -0.000004249 -0.000153472 15 6 -0.003669026 -0.000029099 -0.003100785 16 1 -0.000311784 -0.000006372 -0.000273281 17 6 -0.003669935 0.000030089 -0.003102411 18 1 -0.000312067 0.000006473 -0.000273674 19 6 -0.001791664 0.000001302 -0.000978388 20 6 -0.001791355 -0.000001212 -0.000978878 21 8 -0.000819404 -0.000043777 0.000399824 22 8 -0.000815930 0.000043504 0.000401535 23 8 -0.000873021 -0.000000212 0.000404844 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669935 RMS 0.001234207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.004742062 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.39933 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627015 -1.406300 0.475679 2 1 0 1.574163 -2.505263 0.417304 3 6 0 0.945965 -0.723481 1.413042 4 1 0 0.328177 -1.232638 2.169222 5 6 0 0.946214 0.724248 1.412723 6 1 0 0.328724 1.233950 2.168779 7 6 0 1.627346 1.406429 0.474954 8 1 0 1.574838 2.505384 0.416109 9 6 0 2.546077 0.760811 -0.493972 10 1 0 2.315453 1.133801 -1.529305 11 1 0 3.586687 1.122441 -0.257406 12 6 0 2.546184 -0.761391 -0.493301 13 1 0 2.316211 -1.135316 -1.528438 14 1 0 3.586705 -1.122674 -0.255797 15 6 0 -0.420556 0.675763 -1.260639 16 1 0 0.186942 1.383857 -1.824172 17 6 0 -0.420487 -0.675793 -1.260599 18 1 0 0.187142 -1.383843 -1.824046 19 6 0 -1.471994 1.136697 -0.302122 20 6 0 -1.471955 -1.136772 -0.302136 21 8 0 -1.876392 2.224730 0.065356 22 8 0 -1.876410 -2.224818 0.065241 23 8 0 -2.096297 -0.000051 0.250786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101781 0.000000 3 C 1.344887 2.135620 0.000000 4 H 2.141314 2.498254 1.101231 0.000000 5 C 2.425031 3.437284 1.447730 2.187159 0.000000 6 H 3.394565 4.312829 2.187159 2.466588 1.101231 7 C 2.812729 3.912478 2.425038 3.394563 1.344888 8 H 3.912485 5.010647 3.437285 4.312815 2.135615 9 C 2.545833 3.527362 2.898308 3.998190 2.489254 10 H 3.308477 4.193040 3.739305 4.819585 3.270792 11 H 3.282111 4.203061 3.629220 4.696042 3.149601 12 C 1.483139 2.194337 2.489233 3.497236 2.898268 13 H 2.136565 2.492650 3.271008 4.199338 3.739693 14 H 2.110897 2.532774 3.149268 4.063350 3.628674 15 C 3.397401 4.112581 3.312678 3.995815 3.002878 16 H 3.892056 4.698282 3.936566 4.776315 3.389553 17 C 2.782187 3.184485 3.002969 3.554468 3.312799 18 H 2.713388 2.864448 3.389784 3.998618 3.936612 19 C 4.083584 4.802136 3.499796 3.868061 2.993081 20 C 3.206440 3.416020 2.993156 3.058966 3.500240 21 O 5.062273 5.865409 4.298128 4.608662 3.468998 22 O 3.621108 3.479806 3.469349 3.204896 4.298826 23 O 3.986372 4.447032 3.336098 3.328324 3.336402 6 7 8 9 10 6 H 0.000000 7 C 2.141311 0.000000 8 H 2.498238 1.101781 0.000000 9 C 3.497250 1.483141 2.194330 0.000000 10 H 4.199160 2.136556 2.492867 1.124377 0.000000 11 H 4.063635 2.110928 2.532527 1.126769 1.798302 12 C 3.998148 2.545825 3.527373 1.522202 2.172164 13 H 4.820057 3.308865 4.193518 2.172155 2.269118 14 H 4.695390 3.281683 4.202602 2.164983 2.886102 15 C 3.554419 2.782096 3.184430 3.065277 2.787064 16 H 3.998279 2.713164 2.864078 2.779053 2.163339 17 C 3.996131 3.397266 4.112488 3.384088 3.291231 18 H 4.776561 3.891684 4.697880 3.454448 3.309850 19 C 3.058985 3.206636 3.416482 4.040172 3.981299 20 C 3.868874 4.083798 4.802512 4.447719 4.583220 21 O 3.204460 3.621267 3.480343 4.691923 4.615695 22 O 4.609834 5.062621 5.865922 5.365174 5.603090 23 O 3.328991 3.986722 4.447670 4.762899 4.890591 11 12 13 14 15 11 H 0.000000 12 C 2.164974 0.000000 13 H 2.885671 1.124374 0.000000 14 H 2.245115 1.126773 1.798314 0.000000 15 C 4.154996 3.384637 3.292662 4.505799 0.000000 16 H 3.752514 3.455334 3.311719 4.505651 1.089963 17 C 4.505273 3.065487 2.787905 4.155348 1.351556 18 H 4.504745 2.779103 2.163813 3.752952 2.220068 19 C 5.058899 4.448038 4.584364 5.540518 1.495572 20 C 5.540388 4.040161 3.981711 5.058892 2.304225 21 O 5.582513 5.365464 5.604286 6.415114 2.505398 22 O 6.415113 4.691794 4.615723 5.582420 3.505830 23 O 5.815028 4.762975 4.891287 5.814931 2.355681 16 17 18 19 20 16 H 0.000000 17 C 2.220077 0.000000 18 H 2.767699 1.089964 0.000000 19 C 2.264905 2.304227 3.379660 0.000000 20 C 3.379660 1.495572 2.264919 2.273468 0.000000 21 O 2.921427 3.505831 4.566159 1.217536 3.405630 22 O 4.566162 2.505402 2.921454 3.405626 1.217536 23 O 3.381394 2.355684 3.381405 1.409842 1.409844 21 22 23 21 O 0.000000 22 O 4.449548 0.000000 23 O 2.243299 2.243294 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2047343 0.7849419 0.6146031 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7155047052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000292 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.804003532567E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.23D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.86D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.10D-07 Max=9.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.52D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003254016 -0.000175583 0.002140140 2 1 0.000444023 0.000003921 0.000314843 3 6 0.001097066 -0.000035693 0.000293043 4 1 0.000046357 0.000004866 -0.000010562 5 6 0.001096725 0.000036215 0.000292660 6 1 0.000046238 -0.000004821 -0.000010668 7 6 0.003254728 0.000175732 0.002139697 8 1 0.000444094 -0.000003892 0.000314689 9 6 0.001759070 0.000011927 0.000840955 10 1 -0.000050254 -0.000022100 0.000131947 11 1 0.000160496 0.000003660 -0.000129928 12 6 0.001757343 -0.000013074 0.000838864 13 1 -0.000050759 0.000022346 0.000131700 14 1 0.000160374 -0.000004157 -0.000130497 15 6 -0.003448402 -0.000021299 -0.002870493 16 1 -0.000307598 -0.000006465 -0.000269091 17 6 -0.003449290 0.000022179 -0.002872018 18 1 -0.000307870 0.000006558 -0.000269450 19 6 -0.001684810 0.000003057 -0.000912833 20 6 -0.001684574 -0.000002972 -0.000913316 21 8 -0.000833756 -0.000051842 0.000324357 22 8 -0.000830525 0.000051621 0.000325889 23 8 -0.000872694 -0.000000186 0.000300069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449290 RMS 0.001152877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 68 Maximum DWI gradient std dev = 0.004542697 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.65814 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639659 -1.406904 0.483894 2 1 0 1.594333 -2.506498 0.431452 3 6 0 0.950496 -0.723584 1.414468 4 1 0 0.330684 -1.232453 2.169180 5 6 0 0.950744 0.724353 1.414148 6 1 0 0.331226 1.233768 2.168732 7 6 0 1.639993 1.407033 0.483168 8 1 0 1.595012 2.506619 0.430250 9 6 0 2.552947 0.760794 -0.490624 10 1 0 2.313046 1.133115 -1.524257 11 1 0 3.595197 1.122920 -0.262874 12 6 0 2.553048 -0.761378 -0.489960 13 1 0 2.313781 -1.134621 -1.523405 14 1 0 3.595213 -1.123176 -0.261288 15 6 0 -0.434032 0.675605 -1.271902 16 1 0 0.172638 1.383469 -1.836673 17 6 0 -0.433966 -0.675631 -1.271868 18 1 0 0.172825 -1.383452 -1.836563 19 6 0 -1.478578 1.136673 -0.305682 20 6 0 -1.478538 -1.136747 -0.305698 21 8 0 -1.878955 2.224631 0.066254 22 8 0 -1.878963 -2.224721 0.066143 23 8 0 -2.098976 -0.000051 0.251609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101777 0.000000 3 C 1.344559 2.135329 0.000000 4 H 2.141036 2.497939 1.101228 0.000000 5 C 2.425331 3.437775 1.447937 2.187153 0.000000 6 H 3.394676 4.313140 2.187153 2.466222 1.101229 7 C 2.813937 3.914139 2.425337 3.394675 1.344560 8 H 3.914145 5.013118 3.437776 4.313128 2.135325 9 C 2.546114 3.527657 2.898380 3.998255 2.489285 10 H 3.307237 4.193820 3.733628 4.813226 3.264533 11 H 3.283565 4.202169 3.635588 4.703160 3.156642 12 C 1.483029 2.193987 2.489267 3.497405 2.898345 13 H 2.134907 2.494217 3.264751 4.192544 3.734016 14 H 2.111869 2.529227 3.156321 4.071396 3.635061 15 C 3.423428 4.140225 3.330351 4.008307 3.022391 16 H 3.914507 4.722018 3.951539 4.786949 3.407010 17 C 2.813784 3.219840 3.022489 3.568691 3.330474 18 H 2.745301 2.902725 3.407258 4.011695 3.951597 19 C 4.100807 4.822742 3.509968 3.874420 3.004901 20 C 3.227940 3.444147 3.004977 3.067159 3.510410 21 O 5.073767 5.880535 4.302959 4.610449 3.474888 22 O 3.636488 3.503803 3.475232 3.207788 4.303649 23 O 4.001322 4.467119 3.342907 3.331538 3.343210 6 7 8 9 10 6 H 0.000000 7 C 2.141033 0.000000 8 H 2.497925 1.101777 0.000000 9 C 3.497417 1.483031 2.193981 0.000000 10 H 4.192364 2.134897 2.494430 1.124532 0.000000 11 H 4.071671 2.111900 2.528989 1.126628 1.798639 12 C 3.998218 2.546106 3.527666 1.522172 2.171744 13 H 4.813697 3.307618 4.194286 2.171736 2.267737 14 H 4.702532 3.283149 4.201720 2.165239 2.886156 15 C 3.568632 2.813687 3.219776 3.088640 2.796325 16 H 4.011338 2.745058 2.902336 2.804540 2.177528 17 C 4.008623 3.423295 4.140130 3.405189 3.298687 18 H 4.787204 3.914146 4.721622 3.474812 3.318311 19 C 3.067172 3.228136 3.444606 4.053231 3.982631 20 C 3.875228 4.101020 4.823117 4.459567 4.584023 21 O 3.207355 3.636657 3.504349 4.700498 4.614542 22 O 4.611612 5.074111 5.881043 5.372626 5.601551 23 O 3.332199 4.001674 4.467758 4.771811 4.889141 11 12 13 14 15 11 H 0.000000 12 C 2.165230 0.000000 13 H 2.885734 1.124530 0.000000 14 H 2.246097 1.126632 1.798649 0.000000 15 C 4.177669 3.405730 3.300099 4.526784 0.000000 16 H 3.776061 3.475681 3.320153 4.525388 1.089994 17 C 4.526258 3.088849 2.797152 4.178021 1.351236 18 H 4.524492 2.804599 2.177999 3.776503 2.219647 19 C 5.073975 4.459884 4.585152 5.554480 1.495742 20 C 5.554343 4.053214 3.983027 5.073964 2.304163 21 O 5.593606 5.372920 5.602734 6.425077 2.505583 22 O 6.425059 4.700356 4.614552 5.593498 3.505721 23 O 5.826608 4.771883 4.889821 5.826514 2.355766 16 17 18 19 20 16 H 0.000000 17 C 2.219655 0.000000 18 H 2.766921 1.089994 0.000000 19 C 2.265250 2.304165 3.379609 0.000000 20 C 3.379609 1.495742 2.265263 2.273420 0.000000 21 O 2.921937 3.505722 4.566046 1.217494 3.405517 22 O 4.566050 2.505587 2.921962 3.405514 1.217494 23 O 3.381609 2.355769 3.381618 1.409825 1.409827 21 22 23 21 O 0.000000 22 O 4.449352 0.000000 23 O 2.243207 2.243203 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2021564 0.7794519 0.6118506 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1597687603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000290 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.811327638042E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=3.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.75D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.48D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=2.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002998262 -0.000138451 0.001955668 2 1 0.000398886 0.000006258 0.000282118 3 6 0.001173534 -0.000027483 0.000377373 4 1 0.000061756 0.000004169 0.000003537 5 6 0.001173234 0.000027945 0.000376995 6 1 0.000061650 -0.000004126 0.000003436 7 6 0.002998873 0.000138571 0.001955255 8 1 0.000398947 -0.000006231 0.000281983 9 6 0.001668446 0.000011336 0.000802188 10 1 -0.000035749 -0.000019730 0.000124260 11 1 0.000149429 0.000003555 -0.000110783 12 6 0.001666945 -0.000012361 0.000800408 13 1 -0.000036188 0.000019942 0.000124053 14 1 0.000149319 -0.000003988 -0.000111273 15 6 -0.003253193 -0.000015165 -0.002672424 16 1 -0.000302454 -0.000006503 -0.000262904 17 6 -0.003254044 0.000015942 -0.002673834 18 1 -0.000302710 0.000006588 -0.000263228 19 6 -0.001590166 0.000003954 -0.000858917 20 6 -0.001589986 -0.000003878 -0.000859386 21 8 -0.000837638 -0.000055711 0.000252964 22 8 -0.000834661 0.000055530 0.000254324 23 8 -0.000862494 -0.000000163 0.000218188 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254044 RMS 0.001082048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000111 at pt 68 Maximum DWI gradient std dev = 0.004300738 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.91695 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652074 -1.407407 0.491913 2 1 0 1.613655 -2.507506 0.444980 3 6 0 0.955632 -0.723668 1.416327 4 1 0 0.334119 -1.232282 2.169802 5 6 0 0.955879 0.724438 1.416005 6 1 0 0.334655 1.233599 2.169350 7 6 0 1.652410 1.407537 0.491185 8 1 0 1.614338 2.507628 0.443770 9 6 0 2.559880 0.760779 -0.487229 10 1 0 2.311159 1.132471 -1.519164 11 1 0 3.603606 1.123388 -0.267831 12 6 0 2.559975 -0.761367 -0.486572 13 1 0 2.311874 -1.133969 -1.518325 14 1 0 3.603621 -1.123666 -0.266267 15 6 0 -0.447588 0.675467 -1.283097 16 1 0 0.157703 1.383085 -1.849712 17 6 0 -0.447526 -0.675490 -1.283069 18 1 0 0.157878 -1.383063 -1.849619 19 6 0 -1.485209 1.136653 -0.309258 20 6 0 -1.485169 -1.136727 -0.309277 21 8 0 -1.881681 2.224516 0.066985 22 8 0 -1.881680 -2.224607 0.066878 23 8 0 -2.101781 -0.000052 0.252251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101770 0.000000 3 C 1.344273 2.135085 0.000000 4 H 2.140791 2.497683 1.101223 0.000000 5 C 2.425571 3.438172 1.448106 2.187133 0.000000 6 H 3.394746 4.313370 2.187133 2.465881 1.101223 7 C 2.814944 3.915508 2.425577 3.394745 1.344274 8 H 3.915513 5.015134 3.438172 4.313360 2.135082 9 C 2.546343 3.527895 2.898399 3.998265 2.489265 10 H 3.306025 4.194497 3.728244 4.807204 3.258602 11 H 3.284907 4.201356 3.641397 4.709648 3.163057 12 C 1.482931 2.193698 2.489249 3.497502 2.898369 13 H 2.133345 2.495732 3.258822 4.186103 3.728632 14 H 2.112791 2.526035 3.162746 4.078710 3.640888 15 C 3.449290 4.167288 3.348655 4.021577 3.042576 16 H 3.937409 4.745745 3.967632 4.798724 3.425756 17 C 2.845098 3.254367 3.042682 3.583755 3.348782 18 H 2.777766 2.940891 3.426020 4.026107 3.967703 19 C 4.117847 4.842699 3.520816 3.881694 3.017510 20 C 3.249225 3.471404 3.017588 3.076486 3.521256 21 O 5.085160 5.895107 4.308463 4.613140 3.481642 22 O 3.651833 3.527090 3.481978 3.211971 4.309147 23 O 4.016156 4.486528 3.350592 3.336016 3.350894 6 7 8 9 10 6 H 0.000000 7 C 2.140788 0.000000 8 H 2.497672 1.101770 0.000000 9 C 3.497513 1.482933 2.193693 0.000000 10 H 4.185920 2.133333 2.495942 1.124680 0.000000 11 H 4.078976 2.112821 2.525804 1.126492 1.798982 12 C 3.998232 2.546336 3.527902 1.522147 2.171354 13 H 4.807673 3.306399 4.194950 2.171345 2.266440 14 H 4.709041 3.284501 4.200916 2.165491 2.886236 15 C 3.583686 2.844995 3.254293 3.112161 2.806290 16 H 4.025731 2.777506 2.940483 2.830914 2.193044 17 C 4.021893 3.449160 4.167192 3.426474 3.306782 18 H 4.798987 3.937059 4.745354 3.495966 3.327721 19 C 3.076492 3.249422 3.471861 4.066412 3.984508 20 C 3.882498 4.118060 4.843071 4.471534 4.585323 21 O 3.211541 3.652013 3.527643 4.709261 4.613928 22 O 4.614295 5.085499 5.895611 5.380243 5.600482 23 O 3.336672 4.016509 4.487167 4.780876 4.888205 11 12 13 14 15 11 H 0.000000 12 C 2.165482 0.000000 13 H 2.885822 1.124678 0.000000 14 H 2.247054 1.126496 1.798991 0.000000 15 C 4.200425 3.427007 3.308175 4.547869 0.000000 16 H 3.800531 3.496817 3.329539 4.545926 1.090025 17 C 4.547344 3.112369 2.807105 4.200779 1.350956 18 H 4.545040 2.830984 2.193513 3.800978 2.219252 19 C 5.089002 4.471849 4.586437 5.568400 1.495898 20 C 5.568255 4.066389 3.984889 5.088988 2.304114 21 O 5.604727 5.380542 5.601655 6.435054 2.505773 22 O 6.435018 4.709106 4.613920 5.604604 3.505635 23 O 5.838154 4.780944 4.888871 5.838063 2.355837 16 17 18 19 20 16 H 0.000000 17 C 2.219260 0.000000 18 H 2.766148 1.090025 0.000000 19 C 2.265588 2.304117 3.379558 0.000000 20 C 3.379559 1.495899 2.265599 2.273379 0.000000 21 O 2.922468 3.505635 4.565939 1.217455 3.405400 22 O 4.565943 2.505777 2.922491 3.405397 1.217455 23 O 3.381801 2.355840 3.381809 1.409805 1.409806 21 22 23 21 O 0.000000 22 O 4.449123 0.000000 23 O 2.243094 2.243090 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1995616 0.7739053 0.6090638 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5981033422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000287 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.818206086851E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.66D-07 Max=5.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.05D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.46D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002770220 -0.000108697 0.001794285 2 1 0.000359130 0.000007429 0.000253206 3 6 0.001237891 -0.000020637 0.000458164 4 1 0.000075196 0.000003554 0.000016709 5 6 0.001237630 0.000021052 0.000457804 6 1 0.000075103 -0.000003512 0.000016615 7 6 0.002770748 0.000108797 0.001793905 8 1 0.000359182 -0.000007404 0.000253086 9 6 0.001578383 0.000010597 0.000763444 10 1 -0.000023957 -0.000017573 0.000116781 11 1 0.000139286 0.000003375 -0.000094676 12 6 0.001577096 -0.000011512 0.000761942 13 1 -0.000024335 0.000017755 0.000116607 14 1 0.000139190 -0.000003750 -0.000095094 15 6 -0.003078623 -0.000010340 -0.002500006 16 1 -0.000296426 -0.000006523 -0.000255224 17 6 -0.003079425 0.000011020 -0.002501296 18 1 -0.000296666 0.000006601 -0.000255513 19 6 -0.001505303 0.000004274 -0.000813915 20 6 -0.001505169 -0.000004209 -0.000814357 21 8 -0.000833882 -0.000056595 0.000185983 22 8 -0.000831165 0.000056445 0.000187178 23 8 -0.000844103 -0.000000146 0.000154371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079425 RMS 0.001019751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000086 at pt 69 Maximum DWI gradient std dev = 0.004037742 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.17577 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.664246 -1.407822 0.499741 2 1 0 1.632129 -2.508318 0.457884 3 6 0 0.961357 -0.723734 1.418639 4 1 0 0.338469 -1.232124 2.171119 5 6 0 0.961602 0.724507 1.418316 6 1 0 0.339000 1.233443 2.170662 7 6 0 1.664585 1.407952 0.499010 8 1 0 1.632814 2.508440 0.456668 9 6 0 2.566833 0.760767 -0.483806 10 1 0 2.309746 1.131870 -1.514054 11 1 0 3.611891 1.123837 -0.272317 12 6 0 2.566923 -0.761358 -0.483156 13 1 0 2.310442 -1.133361 -1.513228 14 1 0 3.611904 -1.124135 -0.270772 15 6 0 -0.461210 0.675346 -1.294226 16 1 0 0.142225 1.382714 -1.863185 17 6 0 -0.461152 -0.675366 -1.294204 18 1 0 0.142388 -1.382690 -1.863108 19 6 0 -1.491879 1.136635 -0.312862 20 6 0 -1.491838 -1.136709 -0.312882 21 8 0 -1.884547 2.224391 0.067539 22 8 0 -1.884538 -2.224483 0.067436 23 8 0 -2.104680 -0.000052 0.252739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101760 0.000000 3 C 1.344025 2.134883 0.000000 4 H 2.140575 2.497479 1.101215 0.000000 5 C 2.425760 3.438486 1.448241 2.187101 0.000000 6 H 3.394781 4.313533 2.187101 2.465567 1.101216 7 C 2.815774 3.916621 2.425765 3.394780 1.344026 8 H 3.916625 5.016758 3.438487 4.313524 2.134879 9 C 2.546528 3.528083 2.898378 3.998230 2.489206 10 H 3.304856 4.195077 3.723185 4.801552 3.253034 11 H 3.286136 4.200619 3.646667 4.715530 3.168869 12 C 1.482844 2.193459 2.489193 3.497542 2.898351 13 H 2.131887 2.497178 3.253255 4.180053 3.723572 14 H 2.113656 2.523175 3.168569 4.085324 3.646175 15 C 3.474978 4.193766 3.367605 4.035659 3.063445 16 H 3.960689 4.769414 3.984781 4.811601 3.445702 17 C 2.876116 3.288062 3.063558 3.599699 3.367734 18 H 2.810647 2.978821 3.445983 4.041795 3.984863 19 C 4.134696 4.862012 3.532342 3.889904 3.030907 20 C 3.270279 3.497794 3.030987 3.086971 3.532780 21 O 5.096440 5.909139 4.314637 4.616747 3.489243 22 O 3.667109 3.549642 3.489572 3.217455 4.315313 23 O 4.030835 4.505244 3.359111 3.341730 3.359411 6 7 8 9 10 6 H 0.000000 7 C 2.140572 0.000000 8 H 2.497468 1.101760 0.000000 9 C 3.497552 1.482845 2.193455 0.000000 10 H 4.179867 2.131873 2.497384 1.124821 0.000000 11 H 4.085581 2.113686 2.522952 1.126363 1.799321 12 C 3.998202 2.546521 3.528088 1.522125 2.170991 13 H 4.802020 3.305224 4.195519 2.170982 2.265231 14 H 4.714942 3.285739 4.200186 2.165736 2.886334 15 C 3.599620 2.876007 3.287979 3.135782 2.816902 16 H 4.041402 2.810371 2.978395 2.858012 2.209743 17 C 4.035975 3.474851 4.193670 3.447885 3.315465 18 H 4.811872 3.960350 4.769027 3.517785 3.338007 19 C 3.086970 3.270476 3.498248 4.079663 3.986884 20 C 3.890705 4.134909 4.862383 4.483575 4.587080 21 O 3.217028 3.667299 3.550203 4.718153 4.613798 22 O 4.617893 5.096775 5.909638 5.387976 5.599842 23 O 3.342382 4.031189 4.505883 4.790029 4.887736 11 12 13 14 15 11 H 0.000000 12 C 2.165727 0.000000 13 H 2.885926 1.124819 0.000000 14 H 2.247973 1.126366 1.799329 0.000000 15 C 4.223221 3.448411 3.316842 4.569010 0.000000 16 H 3.825763 3.518620 3.339801 4.567138 1.090054 17 C 4.568485 3.135989 2.817705 4.223576 1.350711 18 H 4.566261 2.858092 2.210213 3.826216 2.218888 19 C 5.103947 4.483888 4.588182 5.582245 1.496043 20 C 5.582093 4.079635 3.987252 5.103931 2.304077 21 O 5.615831 5.388279 5.601005 6.445003 2.505960 22 O 6.444952 4.717985 4.613773 5.615694 3.505566 23 O 5.849615 4.790094 4.888387 5.849527 2.355898 16 17 18 19 20 16 H 0.000000 17 C 2.218895 0.000000 18 H 2.765404 1.090054 0.000000 19 C 2.265912 2.304079 3.379510 0.000000 20 C 3.379511 1.496043 2.265922 2.273344 0.000000 21 O 2.922999 3.505566 4.565840 1.217418 3.405280 22 O 4.565844 2.505964 2.923019 3.405278 1.217418 23 O 3.381976 2.355900 3.381983 1.409782 1.409784 21 22 23 21 O 0.000000 22 O 4.448874 0.000000 23 O 2.242968 2.242965 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1969407 0.7683191 0.6062513 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0315138762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000285 0.000000 0.000041 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.824691159260E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.57D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.03D-07 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.44D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002565599 -0.000084940 0.001651939 2 1 0.000323962 0.000007778 0.000227547 3 6 0.001291069 -0.000014944 0.000533745 4 1 0.000086877 0.000003017 0.000028861 5 6 0.001290850 0.000015324 0.000533409 6 1 0.000086798 -0.000002977 0.000028776 7 6 0.002566056 0.000085027 0.001651590 8 1 0.000324008 -0.000007756 0.000227443 9 6 0.001489851 0.000009794 0.000725086 10 1 -0.000014374 -0.000015600 0.000109556 11 1 0.000129936 0.000003132 -0.000081048 12 6 0.001488765 -0.000010606 0.000723827 13 1 -0.000014695 0.000015753 0.000109408 14 1 0.000129856 -0.000003456 -0.000081400 15 6 -0.002920683 -0.000006558 -0.002347829 16 1 -0.000289593 -0.000006534 -0.000246465 17 6 -0.002921422 0.000007149 -0.002348989 18 1 -0.000289813 0.000006606 -0.000246719 19 6 -0.001428330 0.000004209 -0.000775644 20 6 -0.001428227 -0.000004160 -0.000776054 21 8 -0.000824803 -0.000055451 0.000123658 22 8 -0.000822350 0.000055324 0.000124700 23 8 -0.000819337 -0.000000133 0.000104604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921422 RMS 0.000964393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.003773727 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.43458 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676167 -1.408160 0.507382 2 1 0 1.649763 -2.508963 0.470169 3 6 0 0.967651 -0.723787 1.421417 4 1 0 0.343716 -1.231978 2.173149 5 6 0 0.967895 0.724561 1.421092 6 1 0 0.344243 1.233300 2.172688 7 6 0 1.676508 1.408291 0.506650 8 1 0 1.650452 2.509085 0.468947 9 6 0 2.573769 0.760755 -0.480374 10 1 0 2.308762 1.131313 -1.508955 11 1 0 3.620030 1.124264 -0.276369 12 6 0 2.573854 -0.761350 -0.479729 13 1 0 2.309442 -1.132798 -1.508139 14 1 0 3.620042 -1.124580 -0.274841 15 6 0 -0.474884 0.675240 -1.305293 16 1 0 0.126287 1.382366 -1.876997 17 6 0 -0.474829 -0.675257 -1.305275 18 1 0 0.126438 -1.382339 -1.876934 19 6 0 -1.498581 1.136619 -0.316498 20 6 0 -1.498539 -1.136692 -0.316520 21 8 0 -1.887536 2.224263 0.067907 22 8 0 -1.887518 -2.224355 0.067808 23 8 0 -2.107646 -0.000052 0.253096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101748 0.000000 3 C 1.343809 2.134714 0.000000 4 H 2.140384 2.497316 1.101205 0.000000 5 C 2.425905 3.438732 1.448348 2.187061 0.000000 6 H 3.394787 4.313639 2.187061 2.465279 1.101206 7 C 2.816451 3.917514 2.425909 3.394786 1.343809 8 H 3.917518 5.018048 3.438732 4.313632 2.134711 9 C 2.546673 3.528225 2.898326 3.998163 2.489120 10 H 3.303742 4.195571 3.718475 4.796294 3.247852 11 H 3.287254 4.199953 3.651423 4.720832 3.174108 12 C 1.482766 2.193262 2.489108 3.497538 2.898303 13 H 2.130537 2.498541 3.248075 4.174422 3.718861 14 H 2.114461 2.520626 3.173816 4.091272 3.650945 15 C 3.500480 4.219660 3.387201 4.050573 3.084999 16 H 3.984272 4.792975 4.002913 4.825531 3.466757 17 C 2.906829 3.320929 3.085118 3.616544 3.387333 18 H 2.843815 3.016404 3.467052 4.058693 4.003005 19 C 4.151349 4.880695 3.544539 3.899058 3.045080 20 C 3.291088 3.523324 3.045161 3.098618 3.544976 21 O 5.107603 5.922645 4.321468 4.621270 3.497671 22 O 3.682289 3.571450 3.497993 3.224233 4.322137 23 O 4.045326 4.523259 3.368415 3.348645 3.368714 6 7 8 9 10 6 H 0.000000 7 C 2.140382 0.000000 8 H 2.497307 1.101748 0.000000 9 C 3.497546 1.482767 2.193259 0.000000 10 H 4.174234 2.130522 2.498744 1.124953 0.000000 11 H 4.091522 2.114490 2.520410 1.126241 1.799650 12 C 3.998139 2.546668 3.528230 1.522106 2.170657 13 H 4.796761 3.304105 4.196004 2.170648 2.264111 14 H 4.720261 3.286866 4.199527 2.165969 2.886442 15 C 3.616455 2.906714 3.320838 3.159445 2.828103 16 H 4.058284 2.843524 3.015961 2.885675 2.227482 17 C 4.050889 3.500356 4.219564 3.469372 3.324689 18 H 4.825810 3.983943 4.792594 3.540150 3.349088 19 C 3.098611 3.291286 3.523775 4.092941 3.989716 20 C 3.899855 4.151562 4.881065 4.495648 4.589258 21 O 3.223810 3.682488 3.572018 4.727125 4.614103 22 O 4.622408 5.107933 5.923141 5.395783 5.599594 23 O 3.349291 4.045682 4.523899 4.799214 4.887685 11 12 13 14 15 11 H 0.000000 12 C 2.165960 0.000000 13 H 2.886040 1.124951 0.000000 14 H 2.248845 1.126244 1.799657 0.000000 15 C 4.246013 3.469891 3.326051 4.590164 0.000000 16 H 3.851606 3.540968 3.350861 4.588900 1.090083 17 C 4.589640 3.159652 2.828897 4.246370 1.350497 18 H 4.588033 2.885766 2.227955 3.852066 2.218556 19 C 5.118783 4.495960 4.590348 5.595986 1.496176 20 C 5.595827 4.092908 3.990073 5.118765 2.304048 21 O 5.626883 5.396090 5.600750 6.454893 2.506140 22 O 6.454827 4.726946 4.614063 5.626734 3.505508 23 O 5.860947 4.799276 4.888325 5.860861 2.355951 16 17 18 19 20 16 H 0.000000 17 C 2.218562 0.000000 18 H 2.764705 1.090083 0.000000 19 C 2.266218 2.304050 3.379467 0.000000 20 C 3.379468 1.496176 2.266227 2.273312 0.000000 21 O 2.923512 3.505508 4.565750 1.217383 3.405162 22 O 4.565754 2.506143 2.923531 3.405160 1.217384 23 O 3.382134 2.355953 3.382140 1.409759 1.409760 21 22 23 21 O 0.000000 22 O 4.448618 0.000000 23 O 2.242838 2.242835 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1942882 0.7627089 0.6034205 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4610109752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000282 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.830825484367E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.48D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.02D-07 Max=8.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.42D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002381007 -0.000066054 0.001525477 2 1 0.000292741 0.000007568 0.000204694 3 6 0.001333959 -0.000010258 0.000602866 4 1 0.000096967 0.000002557 0.000039894 5 6 0.001333784 0.000010611 0.000602565 6 1 0.000096902 -0.000002517 0.000039819 7 6 0.002381408 0.000066134 0.001525163 8 1 0.000292782 -0.000007548 0.000204604 9 6 0.001403621 0.000008974 0.000687379 10 1 -0.000006607 -0.000013792 0.000102618 11 1 0.000121286 0.000002842 -0.000069472 12 6 0.001402720 -0.000009692 0.000686335 13 1 -0.000006874 0.000013920 0.000102492 14 1 0.000121222 -0.000003121 -0.000069765 15 6 -0.002776110 -0.000003623 -0.002211558 16 1 -0.000282052 -0.000006529 -0.000236966 17 6 -0.002776777 0.000004131 -0.002212586 18 1 -0.000282250 0.000006594 -0.000237186 19 6 -0.001357792 0.000003916 -0.000742388 20 6 -0.001357716 -0.000003879 -0.000742759 21 8 -0.000812226 -0.000053011 0.000066125 22 8 -0.000810025 0.000052897 0.000067026 23 8 -0.000789969 -0.000000121 0.000065624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776777 RMS 0.000914702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.003525413 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.69340 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.687831 -1.408432 0.514843 2 1 0 1.666576 -2.509467 0.481843 3 6 0 0.974489 -0.723828 1.424665 4 1 0 0.349834 -1.231845 2.175898 5 6 0 0.974733 0.724604 1.424338 6 1 0 0.350357 1.233169 2.175433 7 6 0 1.688174 1.408563 0.514109 8 1 0 1.667268 2.509590 0.480615 9 6 0 2.580657 0.760745 -0.476949 10 1 0 2.308164 1.130802 -1.503887 11 1 0 3.628010 1.124664 -0.280025 12 6 0 2.580737 -0.761343 -0.476309 13 1 0 2.308829 -1.132281 -1.503081 14 1 0 3.628021 -1.124996 -0.278511 15 6 0 -0.488594 0.675146 -1.316293 16 1 0 0.109970 1.382045 -1.891056 17 6 0 -0.488542 -0.675161 -1.316281 18 1 0 0.110110 -1.382016 -1.891007 19 6 0 -1.505305 1.136605 -0.320171 20 6 0 -1.505263 -1.136677 -0.320195 21 8 0 -1.890633 2.224135 0.068084 22 8 0 -1.890607 -2.224228 0.067988 23 8 0 -2.110654 -0.000053 0.253340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101735 0.000000 3 C 1.343620 2.134573 0.000000 4 H 2.140216 2.497188 1.101193 0.000000 5 C 2.426012 3.438918 1.448432 2.187015 0.000000 6 H 3.394769 4.313700 2.187015 2.465014 1.101194 7 C 2.816995 3.918223 2.426016 3.394768 1.343621 8 H 3.918225 5.019057 3.438919 4.313693 2.134571 9 C 2.546786 3.528330 2.898252 3.998072 2.489014 10 H 3.302694 4.195988 3.714129 4.791448 3.243075 11 H 3.288264 4.199354 3.655689 4.725582 3.178801 12 C 1.482695 2.193099 2.489004 3.497499 2.898232 13 H 2.129299 2.499811 3.243300 4.169228 3.714514 14 H 2.115203 2.518365 3.178518 4.096590 3.655223 15 C 3.525788 4.244975 3.407432 4.066322 3.107222 16 H 4.008087 4.816383 4.021952 4.840462 3.488823 17 C 2.937226 3.352978 3.107348 3.634292 3.407566 18 H 2.877153 3.053547 3.489131 4.076730 4.022055 19 C 4.167803 4.898765 3.557393 3.909150 3.060008 20 C 3.311645 3.548011 3.060090 3.111418 3.557828 21 O 5.118647 5.935649 4.328940 4.626702 3.506899 22 O 3.697354 3.592519 3.507214 3.232288 4.329604 23 O 4.059606 4.540577 3.378455 3.356716 3.378754 6 7 8 9 10 6 H 0.000000 7 C 2.140214 0.000000 8 H 2.497180 1.101734 0.000000 9 C 3.497506 1.482697 2.193096 0.000000 10 H 4.169038 2.129283 2.500011 1.125076 0.000000 11 H 4.096834 2.115232 2.518154 1.126128 1.799964 12 C 3.998051 2.546780 3.528333 1.522088 2.170351 13 H 4.791913 3.303053 4.196412 2.170342 2.263083 14 H 4.725026 3.287883 4.198934 2.166188 2.886554 15 C 3.634196 2.937106 3.352880 3.183100 2.839836 16 H 4.076307 2.876847 3.053090 2.913762 2.246126 17 C 4.066638 3.525667 4.244878 3.490886 3.334406 18 H 4.840748 4.007767 4.816007 3.562946 3.360886 19 C 3.111406 3.311842 3.548460 4.106207 3.992964 20 C 3.909944 4.168016 4.899134 4.507718 4.591820 21 O 3.231867 3.697561 3.593094 4.736138 4.614799 22 O 4.627833 5.118972 5.936141 5.403631 5.599705 23 O 3.357358 4.059962 4.541217 4.808382 4.888009 11 12 13 14 15 11 H 0.000000 12 C 2.166179 0.000000 13 H 2.886157 1.125073 0.000000 14 H 2.249661 1.126131 1.799970 0.000000 15 C 4.268764 3.491399 3.335755 4.611293 0.000000 16 H 3.877921 3.563750 3.362640 4.611100 1.090109 17 C 4.610769 3.183309 2.840623 4.269123 1.350307 18 H 4.610241 2.913864 2.246602 3.878388 2.218255 19 C 5.133486 4.508029 4.592901 5.609600 1.496297 20 C 5.609435 4.106171 3.993312 5.133467 2.304025 21 O 5.637857 5.403943 5.600855 6.464701 2.506308 22 O 6.464621 4.735949 4.614745 5.637697 3.505460 23 O 5.872114 4.808441 4.888639 5.872032 2.355997 16 17 18 19 20 16 H 0.000000 17 C 2.218261 0.000000 18 H 2.764061 1.090109 0.000000 19 C 2.266503 2.304026 3.379429 0.000000 20 C 3.379429 1.496297 2.266510 2.273282 0.000000 21 O 2.923997 3.505460 4.565669 1.217351 3.405045 22 O 4.565673 2.506311 2.924013 3.405043 1.217351 23 O 3.382277 2.355999 3.382283 1.409735 1.409736 21 22 23 21 O 0.000000 22 O 4.448363 0.000000 23 O 2.242709 2.242706 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1916014 0.7570885 0.6005777 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8875846023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000280 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.836644038439E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.40D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.00D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002213817 -0.000051106 0.001412466 2 1 0.000264954 0.000007002 0.000184302 3 6 0.001367384 -0.000006469 0.000664635 4 1 0.000105592 0.000002170 0.000049759 5 6 0.001367255 0.000006801 0.000664371 6 1 0.000105540 -0.000002130 0.000049694 7 6 0.002214175 0.000051183 0.001412190 8 1 0.000264993 -0.000006984 0.000184225 9 6 0.001320280 0.000008176 0.000650520 10 1 -0.000000356 -0.000012140 0.000096001 11 1 0.000113261 0.000002518 -0.000059630 12 6 0.001319551 -0.000008807 0.000649665 13 1 -0.000000573 0.000012245 0.000095892 14 1 0.000113212 -0.000002757 -0.000059867 15 6 -0.002642334 -0.000001354 -0.002087803 16 1 -0.000273908 -0.000006500 -0.000227010 17 6 -0.002642928 0.000001785 -0.002088700 18 1 -0.000274085 0.000006558 -0.000227197 19 6 -0.001292605 0.000003455 -0.000712838 20 6 -0.001292542 -0.000003433 -0.000713169 21 8 -0.000797520 -0.000049772 0.000013439 22 8 -0.000795562 0.000049668 0.000014213 23 8 -0.000757601 -0.000000110 0.000034843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642928 RMS 0.000869675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003304875 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 5.95221 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.699239 -1.408648 0.522128 2 1 0 1.682594 -2.509855 0.492922 3 6 0 0.981847 -0.723859 1.428376 4 1 0 0.356791 -1.231723 2.179359 5 6 0 0.982090 0.724637 1.428048 6 1 0 0.357311 1.233050 2.178891 7 6 0 1.699584 1.408780 0.521393 8 1 0 1.683288 2.509979 0.491689 9 6 0 2.587471 0.760736 -0.473543 10 1 0 2.307911 1.130335 -1.498869 11 1 0 3.635818 1.125035 -0.283320 12 6 0 2.587547 -0.761337 -0.472907 13 1 0 2.308564 -1.131809 -1.498072 14 1 0 3.635829 -1.125382 -0.281819 15 6 0 -0.502325 0.675064 -1.327224 16 1 0 0.093347 1.381754 -1.905284 17 6 0 -0.502276 -0.675077 -1.327216 18 1 0 0.093477 -1.381722 -1.905247 19 6 0 -1.512047 1.136590 -0.323885 20 6 0 -1.512004 -1.136662 -0.323910 21 8 0 -1.893827 2.224012 0.068068 22 8 0 -1.893794 -2.224105 0.067975 23 8 0 -2.113684 -0.000053 0.253488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101720 0.000000 3 C 1.343456 2.134456 0.000000 4 H 2.140067 2.497088 1.101180 0.000000 5 C 2.426088 3.439056 1.448496 2.186964 0.000000 6 H 3.394732 4.313723 2.186964 2.464773 1.101180 7 C 2.817429 3.918776 2.426091 3.394732 1.343456 8 H 3.918778 5.019834 3.439057 4.313718 2.134454 9 C 2.546869 3.528402 2.898163 3.997964 2.488896 10 H 3.301719 4.196336 3.710155 4.787019 3.238709 11 H 3.289169 4.198816 3.659491 4.729811 3.182981 12 C 1.482632 2.192962 2.488887 3.497436 2.898145 13 H 2.128174 2.500981 3.238935 4.164481 3.710540 14 H 2.115881 2.516370 3.182704 4.101317 3.659036 15 C 3.550893 4.269720 3.428277 4.082896 3.130091 16 H 4.032067 4.839599 4.041823 4.856334 3.511805 17 C 2.967300 3.384224 3.130222 3.652933 3.428414 18 H 2.910557 3.090176 3.512126 4.095832 4.041935 19 C 4.184057 4.916246 3.570882 3.920165 3.075662 20 C 3.331943 3.571881 3.075746 3.125347 3.571317 21 O 5.129572 5.948175 4.337036 4.633026 3.516898 22 O 3.712292 3.612864 3.517206 3.241588 4.337694 23 O 4.073658 4.557210 3.389185 3.365893 3.389482 6 7 8 9 10 6 H 0.000000 7 C 2.140065 0.000000 8 H 2.497081 1.101720 0.000000 9 C 3.497442 1.482634 2.192959 0.000000 10 H 4.164290 2.128157 2.501178 1.125189 0.000000 11 H 4.101555 2.115910 2.516164 1.126024 1.800257 12 C 3.997945 2.546865 3.528404 1.522072 2.170073 13 H 4.787484 3.302074 4.196754 2.170063 2.262145 14 H 4.729268 3.288795 4.198402 2.166391 2.886665 15 C 3.652829 2.967175 3.384119 3.206703 2.852044 16 H 4.095397 2.910239 3.089706 2.942142 2.265542 17 C 4.083212 3.550775 4.269623 3.512385 3.344566 18 H 4.856626 4.031757 4.839229 3.586071 3.373320 19 C 3.125330 3.332140 3.572328 4.119431 3.996587 20 C 3.920955 4.184270 4.916614 4.519757 4.594731 21 O 3.241172 3.712507 3.613445 4.745161 4.615844 22 O 4.634151 5.129893 5.948664 5.411492 5.600142 23 O 3.366532 4.074015 4.557850 4.817492 4.888664 11 12 13 14 15 11 H 0.000000 12 C 2.166382 0.000000 13 H 2.886273 1.125186 0.000000 14 H 2.250417 1.126027 1.800262 0.000000 15 C 4.291437 3.512892 3.345904 4.632363 0.000000 16 H 3.904584 3.586862 3.375057 4.633632 1.090132 17 C 4.631839 3.206913 2.852826 4.291799 1.350141 18 H 4.632780 2.942254 2.266022 3.905058 2.217985 19 C 5.148038 4.520068 4.595805 5.623070 1.496408 20 C 5.622899 4.119393 3.996927 5.148018 2.304006 21 O 5.648734 5.411809 5.601287 6.474407 2.506463 22 O 6.474315 4.744962 4.615780 5.648564 3.505417 23 O 5.883091 4.817549 4.889286 5.883011 2.356037 16 17 18 19 20 16 H 0.000000 17 C 2.217990 0.000000 18 H 2.763476 1.090132 0.000000 19 C 2.266764 2.304007 3.379395 0.000000 20 C 3.379396 1.496408 2.266771 2.273253 0.000000 21 O 2.924445 3.505417 4.565596 1.217320 3.404932 22 O 4.565599 2.506466 2.924459 3.404931 1.217320 23 O 3.382406 2.356039 3.382411 1.409711 1.409712 21 22 23 21 O 0.000000 22 O 4.448116 0.000000 23 O 2.242584 2.242581 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888805 0.7514697 0.5977280 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3121827740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000279 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.842175755818E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.86D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002061961 -0.000039322 0.001311046 2 1 0.000240200 0.000006234 0.000166104 3 6 0.001392091 -0.000003477 0.000718482 4 1 0.000112872 0.000001851 0.000058422 5 6 0.001392008 0.000003791 0.000718262 6 1 0.000112833 -0.000001812 0.000058369 7 6 0.002062290 0.000039399 0.001310810 8 1 0.000240239 -0.000006219 0.000166039 9 6 0.001240258 0.000007425 0.000614649 10 1 0.000004611 -0.000010640 0.000089730 11 1 0.000105798 0.000002175 -0.000051275 12 6 0.001239690 -0.000007974 0.000613964 13 1 0.000004441 0.000010723 0.000089635 14 1 0.000105766 -0.000002378 -0.000051462 15 6 -0.002517381 0.000000379 -0.001974000 16 1 -0.000265288 -0.000006441 -0.000216818 17 6 -0.002517893 -0.000000016 -0.001974763 18 1 -0.000265443 0.000006493 -0.000216975 19 6 -0.001231932 0.000002902 -0.000685989 20 6 -0.001231874 -0.000002894 -0.000686275 21 8 -0.000781677 -0.000046104 -0.000034430 22 8 -0.000779951 0.000046005 -0.000033770 23 8 -0.000723620 -0.000000101 0.000010246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517893 RMS 0.000828516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 69 Maximum DWI gradient std dev = 0.003119257 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.21103 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710395 -1.408819 0.529245 2 1 0 1.697851 -2.510149 0.503425 3 6 0 0.989696 -0.723882 1.432541 4 1 0 0.364550 -1.231612 2.183518 5 6 0 0.989939 0.724662 1.432212 6 1 0 0.365068 1.232941 2.183046 7 6 0 1.710742 1.408951 0.528508 8 1 0 1.698547 2.510273 0.502188 9 6 0 2.594191 0.760727 -0.470169 10 1 0 2.307961 1.129913 -1.493916 11 1 0 3.643448 1.125374 -0.286293 12 6 0 2.594265 -0.761331 -0.469537 13 1 0 2.308605 -1.131384 -1.493126 14 1 0 3.643459 -1.125733 -0.284802 15 6 0 -0.516061 0.674991 -1.338079 16 1 0 0.076485 1.381493 -1.919610 17 6 0 -0.516014 -0.675002 -1.338075 18 1 0 0.076607 -1.381459 -1.919584 19 6 0 -1.518800 1.136576 -0.327638 20 6 0 -1.518756 -1.136648 -0.327665 21 8 0 -1.897110 2.223894 0.067859 22 8 0 -1.897071 -2.223988 0.067769 23 8 0 -2.116721 -0.000054 0.253550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101704 0.000000 3 C 1.343312 2.134359 0.000000 4 H 2.139935 2.497010 1.101165 0.000000 5 C 2.426138 3.439155 1.448544 2.186911 0.000000 6 H 3.394681 4.313718 2.186911 2.464553 1.101165 7 C 2.817770 3.919202 2.426141 3.394682 1.343313 8 H 3.919203 5.020422 3.439155 4.313714 2.134357 9 C 2.546930 3.528447 2.898064 3.997846 2.488771 10 H 3.300822 4.196624 3.706552 4.783008 3.234754 11 H 3.289974 4.198336 3.662859 4.733553 3.186682 12 C 1.482576 2.192847 2.488763 3.497355 2.898048 13 H 2.127160 2.502046 3.234982 4.160182 3.706938 14 H 2.116494 2.514617 3.186410 4.105492 3.662413 15 C 3.575789 4.293909 3.449708 4.100275 3.153571 16 H 4.056155 4.862592 4.062447 4.873085 3.535610 17 C 2.997043 3.414686 3.153706 3.672441 3.449846 18 H 2.943938 3.126234 3.535941 4.115921 4.062567 19 C 4.200117 4.933164 3.584981 3.932076 3.092008 20 C 3.351983 3.594965 3.092092 3.140366 3.585414 21 O 5.140386 5.960254 4.345733 4.640220 3.527635 22 O 3.727099 3.632512 3.527937 3.252097 4.346385 23 O 4.087474 4.573179 3.400555 3.376124 3.400851 6 7 8 9 10 6 H 0.000000 7 C 2.139933 0.000000 8 H 2.497004 1.101704 0.000000 9 C 3.497360 1.482577 2.192845 0.000000 10 H 4.159988 2.127142 2.502241 1.125292 0.000000 11 H 4.105726 2.116523 2.514416 1.125930 1.800527 12 C 3.997829 2.546926 3.528449 1.522058 2.169821 13 H 4.783473 3.301174 4.197036 2.169812 2.261297 14 H 4.733019 3.289604 4.197925 2.166577 2.886771 15 C 3.672331 2.996914 3.414576 3.230214 2.864671 16 H 4.115476 2.943609 3.125754 2.970702 2.285606 17 C 4.100591 3.575672 4.293813 3.533830 3.355122 18 H 4.873384 4.055853 4.862227 3.609431 3.386314 19 C 3.140347 3.352180 3.595410 4.132586 4.000543 20 C 3.932864 4.200329 4.933532 4.531741 4.597957 21 O 3.251685 3.727322 3.633099 4.754169 4.617203 22 O 4.641339 5.140704 5.960739 5.419348 5.600875 23 O 3.376760 4.087831 4.573820 4.826515 4.889609 11 12 13 14 15 11 H 0.000000 12 C 2.166568 0.000000 13 H 2.886383 1.125289 0.000000 14 H 2.251108 1.125933 1.800531 0.000000 15 C 4.314001 3.534333 3.356451 4.653343 0.000000 16 H 3.931481 3.610210 3.388037 4.656402 1.090154 17 C 4.652818 3.230425 2.865449 4.314366 1.349993 18 H 4.655556 2.970824 2.286093 3.931964 2.217744 19 C 5.162425 4.532051 4.599025 5.636381 1.496508 20 C 5.636205 4.132546 4.000878 5.162405 2.303990 21 O 5.659501 5.419669 5.602018 6.484002 2.506603 22 O 6.483897 4.753962 4.617130 5.659323 3.505378 23 O 5.893857 4.826570 4.890225 5.893780 2.356073 16 17 18 19 20 16 H 0.000000 17 C 2.217749 0.000000 18 H 2.762952 1.090154 0.000000 19 C 2.267001 2.303991 3.379366 0.000000 20 C 3.379367 1.496508 2.267007 2.273224 0.000000 21 O 2.924851 3.505378 4.565530 1.217291 3.404825 22 O 4.565533 2.506605 2.924864 3.404824 1.217291 23 O 3.382521 2.356074 3.382526 1.409687 1.409688 21 22 23 21 O 0.000000 22 O 4.447882 0.000000 23 O 2.242466 2.242464 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861277 0.7458629 0.5948752 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7356951801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000277 0.000000 0.000062 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.847444776176E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.72D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.36D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001923816 -0.000030058 0.001219778 2 1 0.000218143 0.000005383 0.000149873 3 6 0.001408764 -0.000001196 0.000764113 4 1 0.000118887 0.000001596 0.000065859 5 6 0.001408725 0.000001497 0.000763936 6 1 0.000118862 -0.000001558 0.000065818 7 6 0.001924127 0.000030135 0.001219585 8 1 0.000218183 -0.000005370 0.000149822 9 6 0.001163873 0.000006738 0.000579901 10 1 0.000008475 -0.000009285 0.000083829 11 1 0.000098851 0.000001826 -0.000044224 12 6 0.001163455 -0.000007216 0.000579368 13 1 0.000008348 0.000009350 0.000083746 14 1 0.000098833 -0.000001995 -0.000044365 15 6 -0.002399749 0.000001681 -0.001868222 16 1 -0.000256315 -0.000006352 -0.000206563 17 6 -0.002400191 -0.000001380 -0.001868874 18 1 -0.000256448 0.000006397 -0.000206694 19 6 -0.001175132 0.000002306 -0.000661067 20 6 -0.001175078 -0.000002309 -0.000661305 21 8 -0.000765390 -0.000042252 -0.000077576 22 8 -0.000763875 0.000042157 -0.000077015 23 8 -0.000689164 -0.000000094 -0.000009725 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400191 RMS 0.000790595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 69 Maximum DWI gradient std dev = 0.002970557 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.46985 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.721307 -1.408951 0.536202 2 1 0 1.712386 -2.510367 0.513380 3 6 0 0.998006 -0.723899 1.437141 4 1 0 0.373070 -1.231510 2.188349 5 6 0 0.998249 0.724680 1.436812 6 1 0 0.373586 1.232843 2.187874 7 6 0 1.721655 1.409084 0.535464 8 1 0 1.713085 2.510492 0.512140 9 6 0 2.600802 0.760719 -0.466836 10 1 0 2.308275 1.129534 -1.489037 11 1 0 3.650896 1.125680 -0.288981 12 6 0 2.600874 -0.761325 -0.466207 13 1 0 2.308912 -1.131002 -1.488255 14 1 0 3.650908 -1.126051 -0.287498 15 6 0 -0.529786 0.674926 -1.348849 16 1 0 0.059446 1.381261 -1.933974 17 6 0 -0.529742 -0.674935 -1.348848 18 1 0 0.059560 -1.381226 -1.933957 19 6 0 -1.525557 1.136562 -0.331430 20 6 0 -1.525513 -1.136634 -0.331459 21 8 0 -1.900478 2.223784 0.067459 22 8 0 -1.900433 -2.223878 0.067371 23 8 0 -2.119752 -0.000054 0.253536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101688 0.000000 3 C 1.343187 2.134277 0.000000 4 H 2.139817 2.496950 1.101148 0.000000 5 C 2.426168 3.439221 1.448579 2.186856 0.000000 6 H 3.394620 4.313691 2.186856 2.464353 1.101149 7 C 2.818035 3.919524 2.426171 3.394621 1.343187 8 H 3.919525 5.020858 3.439222 4.313687 2.134276 9 C 2.546972 3.528471 2.897960 3.997721 2.488644 10 H 3.300005 4.196861 3.703315 4.779406 3.231202 11 H 3.290683 4.197909 3.665824 4.736840 3.189937 12 C 1.482525 2.192749 2.488638 3.497263 2.897946 13 H 2.126255 2.503005 3.231431 4.156321 3.703702 14 H 2.117044 2.513087 3.189670 4.109156 3.665385 15 C 3.600470 4.317560 3.471686 4.118424 3.177620 16 H 4.080298 4.885337 4.083750 4.890653 3.560147 17 C 3.026452 3.444393 3.177759 3.692778 3.471827 18 H 2.977223 3.161685 3.560487 4.136920 4.083878 19 C 4.215987 4.949552 3.599657 3.944849 3.109007 20 C 3.371770 3.617304 3.109091 3.156430 3.600090 21 O 5.151098 5.971919 4.355006 4.648253 3.539076 22 O 3.741778 3.651501 3.539373 3.263764 4.355654 23 O 4.101051 4.588514 3.412519 3.387350 3.412815 6 7 8 9 10 6 H 0.000000 7 C 2.139815 0.000000 8 H 2.496944 1.101688 0.000000 9 C 3.497268 1.482526 2.192747 0.000000 10 H 4.156125 2.126236 2.503199 1.125385 0.000000 11 H 4.109386 2.117073 2.512888 1.125845 1.800772 12 C 3.997707 2.546967 3.528472 1.522044 2.169596 13 H 4.779872 3.300355 4.197268 2.169586 2.260537 14 H 4.736315 3.290318 4.197501 2.166745 2.886871 15 C 3.692664 3.026320 3.444278 3.253596 2.877658 16 H 4.136466 2.976884 3.161196 2.999343 2.306202 17 C 4.118741 3.600356 4.317464 3.555187 3.366022 18 H 4.890957 4.080004 4.884977 3.632944 3.399793 19 C 3.156408 3.371967 3.617747 4.145652 4.004794 20 C 3.945635 4.216200 4.949920 4.543650 4.601461 21 O 3.263356 3.742007 3.652094 4.763146 4.618839 22 O 4.649367 5.151412 5.972402 5.427182 5.601875 23 O 3.387983 4.101410 4.589156 4.835425 4.890803 11 12 13 14 15 11 H 0.000000 12 C 2.166736 0.000000 13 H 2.886484 1.125382 0.000000 14 H 2.251731 1.125848 1.800776 0.000000 15 C 4.336427 3.555686 3.367346 4.674205 0.000000 16 H 3.958514 3.633713 3.401504 4.679327 1.090172 17 C 4.673678 3.253809 2.878435 4.336797 1.349862 18 H 4.678484 2.999474 2.306696 3.959005 2.217531 19 C 5.176638 4.543960 4.602526 5.649525 1.496599 20 C 5.649344 4.145610 4.005125 5.176619 2.303976 21 O 5.670153 5.427508 5.603017 6.493480 2.506728 22 O 6.493364 4.762932 4.618759 5.669968 3.505341 23 O 5.904403 4.835480 4.891415 5.904329 2.356104 16 17 18 19 20 16 H 0.000000 17 C 2.217535 0.000000 18 H 2.762487 1.090172 0.000000 19 C 2.267214 2.303977 3.379341 0.000000 20 C 3.379342 1.496599 2.267219 2.273196 0.000000 21 O 2.925215 3.505341 4.565470 1.217263 3.404723 22 O 4.565472 2.506730 2.925226 3.404722 1.217263 23 O 3.382623 2.356105 3.382627 1.409663 1.409664 21 22 23 21 O 0.000000 22 O 4.447662 0.000000 23 O 2.242356 2.242354 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1833473 0.7402767 0.5920225 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1589426514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000276 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.852471377322E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=3.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.20D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001798001 -0.000022784 0.001137466 2 1 0.000198516 0.000004532 0.000135441 3 6 0.001418031 0.000000464 0.000801456 4 1 0.000123738 0.000001400 0.000072096 5 6 0.001418048 -0.000000176 0.000801332 6 1 0.000123723 -0.000001363 0.000072064 7 6 0.001798297 0.000022863 0.001137314 8 1 0.000198557 -0.000004521 0.000135403 9 6 0.001091320 0.000006122 0.000546369 10 1 0.000011394 -0.000008075 0.000078317 11 1 0.000092371 0.000001479 -0.000038314 12 6 0.001091034 -0.000006530 0.000545970 13 1 0.000011308 0.000008121 0.000078243 14 1 0.000092369 -0.000001620 -0.000038411 15 6 -0.002288324 0.000002649 -0.001769063 16 1 -0.000247104 -0.000006235 -0.000196375 17 6 -0.002288695 -0.000002405 -0.001769605 18 1 -0.000247217 0.000006274 -0.000196482 19 6 -0.001121718 0.000001694 -0.000637536 20 6 -0.001121667 -0.000001707 -0.000637736 21 8 -0.000749100 -0.000038386 -0.000116120 22 8 -0.000747776 0.000038292 -0.000115639 23 8 -0.000655105 -0.000000089 -0.000026191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288695 RMS 0.000755396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 69 Maximum DWI gradient std dev = 0.002857252 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.72868 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731986 -1.409052 0.543008 2 1 0 1.726246 -2.510524 0.522820 3 6 0 1.006748 -0.723910 1.442156 4 1 0 0.382306 -1.231418 2.193819 5 6 0 1.006991 0.724693 1.441825 6 1 0 0.382822 1.232753 2.193343 7 6 0 1.732336 1.409186 0.542270 8 1 0 1.726949 2.510650 0.521577 9 6 0 2.607293 0.760711 -0.463553 10 1 0 2.308812 1.129197 -1.484241 11 1 0 3.658162 1.125954 -0.291423 12 6 0 2.607363 -0.761319 -0.462925 13 1 0 2.309444 -1.130663 -1.483465 14 1 0 3.658176 -1.126334 -0.289944 15 6 0 -0.543488 0.674869 -1.359527 16 1 0 0.042281 1.381058 -1.948324 17 6 0 -0.543446 -0.674876 -1.359529 18 1 0 0.042389 -1.381022 -1.948314 19 6 0 -1.532315 1.136549 -0.335259 20 6 0 -1.532271 -1.136620 -0.335288 21 8 0 -1.903928 2.223682 0.066871 22 8 0 -1.903877 -2.223777 0.066785 23 8 0 -2.122769 -0.000054 0.253453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101672 0.000000 3 C 1.343077 2.134209 0.000000 4 H 2.139712 2.496903 1.101131 0.000000 5 C 2.426181 3.439262 1.448602 2.186800 0.000000 6 H 3.394552 4.313648 2.186800 2.464171 1.101132 7 C 2.818238 3.919763 2.426184 3.394552 1.343077 8 H 3.919764 5.021174 3.439263 4.313645 2.134207 9 C 2.546998 3.528477 2.897855 3.997595 2.488519 10 H 3.299269 4.197052 3.700429 4.776197 3.228037 11 H 3.291304 4.197530 3.668417 4.739711 3.192784 12 C 1.482479 2.192665 2.488514 3.497164 2.897843 13 H 2.125453 2.503860 3.228269 4.152882 3.700817 14 H 2.117533 2.511756 3.192520 4.112353 3.667984 15 C 3.624934 4.340697 3.494172 4.137305 3.202193 16 H 4.104455 4.907820 4.105659 4.908971 3.585330 17 C 3.055528 3.473376 3.202334 3.713898 3.494314 18 H 3.010351 3.196507 3.585676 4.158749 4.105793 19 C 4.231678 4.965446 3.614879 3.958443 3.126616 20 C 3.391312 3.638942 3.126700 3.173480 3.615310 21 O 5.161718 5.983207 4.364830 4.657091 3.551185 22 O 3.756336 3.669875 3.551476 3.276535 4.365473 23 O 4.114396 4.603253 3.425035 3.399512 3.425330 6 7 8 9 10 6 H 0.000000 7 C 2.139710 0.000000 8 H 2.496898 1.101672 0.000000 9 C 3.497168 1.482480 2.192663 0.000000 10 H 4.152684 2.125433 2.504053 1.125468 0.000000 11 H 4.112580 2.117562 2.511560 1.125770 1.800992 12 C 3.997582 2.546994 3.528477 1.522030 2.169394 13 H 4.776664 3.299619 4.197457 2.169384 2.259860 14 H 4.739192 3.290942 4.197124 2.166894 2.886962 15 C 3.713781 3.055393 3.473259 3.276821 2.890948 16 H 4.158288 3.010005 3.196012 3.027980 2.327223 17 C 4.137623 3.624822 4.340602 3.576428 3.377219 18 H 4.909281 4.104167 4.907465 3.656538 3.413684 19 C 3.173457 3.391509 3.639385 4.158614 4.009298 20 C 3.959228 4.231890 4.965814 4.555470 4.605208 21 O 3.276133 3.756571 3.670474 4.772080 4.620717 22 O 4.658201 5.162030 5.983689 5.434987 5.603112 23 O 3.400143 4.114756 4.603896 4.844208 4.892208 11 12 13 14 15 11 H 0.000000 12 C 2.166885 0.000000 13 H 2.886576 1.125465 0.000000 14 H 2.252288 1.125773 1.800995 0.000000 15 C 4.358691 3.576925 3.378539 4.694924 0.000000 16 H 3.985598 3.657299 3.415387 4.702332 1.090188 17 C 4.694396 3.277036 2.891727 4.359065 1.349745 18 H 4.701493 3.028120 2.327726 3.986097 2.217342 19 C 5.190673 4.555780 4.606272 5.662498 1.496681 20 C 5.662311 4.158571 4.009629 5.190655 2.303964 21 O 5.680689 5.435317 5.604256 6.502840 2.506837 22 O 6.502714 4.771861 4.620633 5.680498 3.505306 23 O 5.914724 4.844262 4.892819 5.914652 2.356131 16 17 18 19 20 16 H 0.000000 17 C 2.217346 0.000000 18 H 2.762080 1.090188 0.000000 19 C 2.267403 2.303965 3.379319 0.000000 20 C 3.379320 1.496680 2.267408 2.273169 0.000000 21 O 2.925535 3.505306 4.565415 1.217236 3.404628 22 O 4.565417 2.506839 2.925545 3.404627 1.217237 23 O 3.382712 2.356132 3.382715 1.409640 1.409640 21 22 23 21 O 0.000000 22 O 4.447460 0.000000 23 O 2.242255 2.242254 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1805446 0.7347180 0.5891716 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5826645400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000275 0.000000 0.000074 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.857272665920E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=3.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.46D-08 Max=8.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001683328 -0.000017070 0.001063084 2 1 0.000181069 0.000003739 0.000122639 3 6 0.001420498 0.000001598 0.000830664 4 1 0.000127500 0.000001254 0.000077162 5 6 0.001420548 -0.000001320 0.000830578 6 1 0.000127499 -0.000001219 0.000077141 7 6 0.001683630 0.000017152 0.001062985 8 1 0.000181112 -0.000003729 0.000122610 9 6 0.001022695 0.000005585 0.000514148 10 1 0.000013503 -0.000007005 0.000073195 11 1 0.000086324 0.000001146 -0.000033406 12 6 0.001022541 -0.000005933 0.000513868 13 1 0.000013457 0.000007035 0.000073128 14 1 0.000086337 -0.000001260 -0.000033462 15 6 -0.002182259 0.000003352 -0.001675466 16 1 -0.000237752 -0.000006094 -0.000186347 17 6 -0.002182563 -0.000003159 -0.001675913 18 1 -0.000237849 0.000006126 -0.000186435 19 6 -0.001071303 0.000001086 -0.000615005 20 6 -0.001071248 -0.000001112 -0.000615162 21 8 -0.000733064 -0.000034614 -0.000150205 22 8 -0.000731916 0.000034524 -0.000149793 23 8 -0.000622087 -0.000000082 -0.000040007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182563 RMS 0.000722498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 69 Maximum DWI gradient std dev = 0.002774391 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.98750 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742447 -1.409128 0.549674 2 1 0 1.739483 -2.510635 0.531780 3 6 0 1.015891 -0.723916 1.447558 4 1 0 0.392213 -1.231334 2.199890 5 6 0 1.016134 0.724701 1.447227 6 1 0 0.392729 1.232672 2.199413 7 6 0 1.742800 1.409262 0.548935 8 1 0 1.740190 2.510761 0.530534 9 6 0 2.613657 0.760703 -0.460324 10 1 0 2.309533 1.128900 -1.479531 11 1 0 3.665249 1.126196 -0.293655 12 6 0 2.613726 -0.761314 -0.459698 13 1 0 2.310164 -1.130364 -1.478760 14 1 0 3.665264 -1.126584 -0.292179 15 6 0 -0.557152 0.674817 -1.370103 16 1 0 0.025037 1.380882 -1.962615 17 6 0 -0.557111 -0.674824 -1.370108 18 1 0 0.025138 -1.380844 -1.962613 19 6 0 -1.539070 1.136535 -0.339121 20 6 0 -1.539025 -1.136606 -0.339151 21 8 0 -1.907458 2.223590 0.066101 22 8 0 -1.907401 -2.223685 0.066017 23 8 0 -2.125769 -0.000055 0.253305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101656 0.000000 3 C 1.342980 2.134151 0.000000 4 H 2.139617 2.496866 1.101114 0.000000 5 C 2.426182 3.439284 1.448617 2.186745 0.000000 6 H 3.394479 4.313593 2.186744 2.464006 1.101114 7 C 2.818391 3.919936 2.426185 3.394479 1.342981 8 H 3.919937 5.021396 3.439284 4.313591 2.134149 9 C 2.547012 3.528470 2.897752 3.997470 2.488398 10 H 3.298613 4.197206 3.697876 4.773360 3.225240 11 H 3.291844 4.197196 3.670672 4.742202 3.195259 12 C 1.482438 2.192591 2.488393 3.497063 2.897741 13 H 2.124748 2.504615 3.225474 4.149843 3.698267 14 H 2.117964 2.510605 3.194997 4.115124 3.670242 15 C 3.649182 4.363347 3.517120 4.156869 3.227238 16 H 4.128589 4.930033 4.128104 4.927975 3.611076 17 C 3.084272 3.501675 3.227381 3.735748 3.517264 18 H 3.043277 3.230696 3.611428 4.181331 4.128244 19 C 4.247200 4.980886 3.630609 3.972812 3.144791 20 C 3.410622 3.659931 3.144875 3.191456 3.631040 21 O 5.172262 5.994157 4.375178 4.666695 3.563926 22 O 3.770785 3.687688 3.564211 3.290350 4.375818 23 O 4.127520 4.617438 3.438058 3.412547 3.438354 6 7 8 9 10 6 H 0.000000 7 C 2.139615 0.000000 8 H 2.496862 1.101655 0.000000 9 C 3.497066 1.482439 2.192589 0.000000 10 H 4.149643 2.124727 2.504807 1.125541 0.000000 11 H 4.115350 2.117993 2.510411 1.125703 1.801187 12 C 3.997458 2.547009 3.528470 1.522017 2.169217 13 H 4.773830 3.298962 4.197610 2.169206 2.259264 14 H 4.741687 3.291482 4.196790 2.167026 2.887043 15 C 3.735629 3.084136 3.501555 3.299864 2.904488 16 H 4.180866 3.042925 3.230196 3.056542 2.348571 17 C 4.157189 3.649073 4.363254 3.597529 3.388664 18 H 4.928290 4.128308 4.929683 3.680153 3.427921 19 C 3.191433 3.410819 3.660374 4.171460 4.014018 20 C 3.973596 4.247414 4.981254 4.567191 4.609163 21 O 3.289954 3.771026 3.688292 4.780966 4.622807 22 O 4.667803 5.172571 5.994638 5.442755 5.604559 23 O 3.413178 4.127881 4.618083 4.852853 4.893789 11 12 13 14 15 11 H 0.000000 12 C 2.167016 0.000000 13 H 2.886657 1.125538 0.000000 14 H 2.252780 1.125707 1.801189 0.000000 15 C 4.380770 3.598024 3.389983 4.715481 0.000000 16 H 4.012659 3.680907 3.429618 4.725356 1.090202 17 C 4.714949 3.300082 2.905270 4.381150 1.349641 18 H 4.724518 3.056691 2.349084 4.013167 2.217177 19 C 5.204527 4.567503 4.610229 5.675297 1.496754 20 C 5.675104 4.171417 4.014350 5.204511 2.303952 21 O 5.691112 5.443089 5.605706 6.512085 2.506932 22 O 6.511950 4.780743 4.622721 5.690917 3.505272 23 O 5.924820 4.852907 4.894400 5.924752 2.356155 16 17 18 19 20 16 H 0.000000 17 C 2.217180 0.000000 18 H 2.761726 1.090202 0.000000 19 C 2.267569 2.303953 3.379300 0.000000 20 C 3.379301 1.496753 2.267573 2.273141 0.000000 21 O 2.925814 3.505272 4.565365 1.217211 3.404540 22 O 4.565367 2.506933 2.925822 3.404539 1.217211 23 O 3.382788 2.356156 3.382791 1.409617 1.409618 21 22 23 21 O 0.000000 22 O 4.447275 0.000000 23 O 2.242164 2.242163 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777258 0.7291925 0.5863241 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0075130867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000275 0.000000 0.000081 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.861863090196E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=3.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.35D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001578720 -0.000012559 0.000995733 2 1 0.000165582 0.000003036 0.000111310 3 6 0.001416705 0.000002278 0.000852011 4 1 0.000130254 0.000001151 0.000081110 5 6 0.001416800 -0.000002012 0.000851972 6 1 0.000130263 -0.000001118 0.000081098 7 6 0.001579025 0.000012645 0.000995678 8 1 0.000165629 -0.000003027 0.000111292 9 6 0.000958042 0.000005123 0.000483294 10 1 0.000014932 -0.000006062 0.000068467 11 1 0.000080673 0.000000830 -0.000029366 12 6 0.000958007 -0.000005414 0.000483124 13 1 0.000014920 0.000006078 0.000068404 14 1 0.000080701 -0.000000920 -0.000029386 15 6 -0.002080893 0.000003852 -0.001586649 16 1 -0.000228342 -0.000005934 -0.000176541 17 6 -0.002081146 -0.000003705 -0.001587013 18 1 -0.000228422 0.000005960 -0.000176611 19 6 -0.001023565 0.000000503 -0.000593172 20 6 -0.001023513 -0.000000531 -0.000593291 21 8 -0.000717407 -0.000031015 -0.000180013 22 8 -0.000716413 0.000030919 -0.000179660 23 8 -0.000590552 -0.000000077 -0.000051791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081146 RMS 0.000691546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 69 Maximum DWI gradient std dev = 0.002716815 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.24633 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.752708 -1.409185 0.556209 2 1 0 1.752150 -2.510709 0.540299 3 6 0 1.025404 -0.723919 1.453320 4 1 0 0.402743 -1.231258 2.206521 5 6 0 1.025648 0.724705 1.452989 6 1 0 0.403261 1.232598 2.206043 7 6 0 1.753062 1.409319 0.555470 8 1 0 1.752861 2.510836 0.539052 9 6 0 2.619890 0.760696 -0.457155 10 1 0 2.310403 1.128639 -1.474909 11 1 0 3.672160 1.126407 -0.295715 12 6 0 2.619960 -0.761308 -0.456530 13 1 0 2.311036 -1.130103 -1.474142 14 1 0 3.672178 -1.126801 -0.294239 15 6 0 -0.570767 0.674771 -1.380571 16 1 0 0.007753 1.380730 -1.976813 17 6 0 -0.570728 -0.674777 -1.380578 18 1 0 0.007849 -1.380691 -1.976816 19 6 0 -1.545819 1.136522 -0.343013 20 6 0 -1.545774 -1.136593 -0.343044 21 8 0 -1.911067 2.223507 0.065155 22 8 0 -1.911006 -2.223603 0.065073 23 8 0 -2.128749 -0.000055 0.253095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101640 0.000000 3 C 1.342895 2.134101 0.000000 4 H 2.139531 2.496836 1.101095 0.000000 5 C 2.426173 3.439290 1.448624 2.186690 0.000000 6 H 3.394403 4.313531 2.186689 2.463855 1.101095 7 C 2.818504 3.920058 2.426175 3.394404 1.342895 8 H 3.920059 5.021546 3.439291 4.313529 2.134100 9 C 2.547017 3.528453 2.897651 3.997348 2.488283 10 H 3.298032 4.197328 3.695635 4.770870 3.222785 11 H 3.292309 4.196900 3.672621 4.744350 3.197398 12 C 1.482400 2.192525 2.488279 3.496962 2.897642 13 H 2.124134 2.505274 3.223022 4.147179 3.696029 14 H 2.118341 2.509614 3.197137 4.117513 3.672193 15 C 3.673217 4.385541 3.540485 4.177067 3.252706 16 H 4.152673 4.951976 4.151021 4.947603 3.637309 17 C 3.112692 3.529331 3.252850 3.758270 3.540631 18 H 3.075965 3.264260 3.637665 4.204590 4.151166 19 C 4.262570 4.995911 3.646812 3.987906 3.163489 20 C 3.429715 3.680325 3.163572 3.210290 3.647243 21 O 5.182744 6.004808 4.386022 4.677025 3.577260 22 O 3.785141 3.704994 3.577540 3.305145 4.386659 23 O 4.140439 4.631117 3.451551 3.426395 3.451847 6 7 8 9 10 6 H 0.000000 7 C 2.139529 0.000000 8 H 2.496832 1.101639 0.000000 9 C 3.496965 1.482401 2.192524 0.000000 10 H 4.146976 2.124112 2.505467 1.125605 0.000000 11 H 4.117739 2.118370 2.509420 1.125646 1.801356 12 C 3.997338 2.547014 3.528452 1.522004 2.169060 13 H 4.771344 3.298382 4.197731 2.169049 2.258742 14 H 4.743837 3.291947 4.196494 2.167140 2.887113 15 C 3.758150 3.112555 3.529211 3.322706 2.918225 16 H 4.204123 3.075610 3.263758 3.084973 2.370159 17 C 4.177389 3.673111 4.385450 3.618472 3.400313 18 H 4.947923 4.152397 4.951631 3.703737 3.442442 19 C 3.210269 3.429914 3.680770 4.184185 4.018918 20 C 3.988690 4.262783 4.996281 4.578809 4.613296 21 O 3.304756 3.785387 3.705605 4.789802 4.625078 22 O 4.678131 5.183051 6.005289 5.450485 5.606190 23 O 3.427027 4.140800 4.631764 4.861355 4.895510 11 12 13 14 15 11 H 0.000000 12 C 2.167130 0.000000 13 H 2.886726 1.125602 0.000000 14 H 2.253208 1.125649 1.801358 0.000000 15 C 4.402649 3.618966 3.401634 4.735859 0.000000 16 H 4.039634 3.704485 3.444135 4.748344 1.090214 17 C 4.735324 3.322927 2.919013 4.403034 1.349548 18 H 4.747506 3.085131 2.370684 4.040153 2.217032 19 C 5.218203 4.579122 4.614365 5.687926 1.496819 20 C 5.687728 4.184144 4.019255 5.218190 2.303940 21 O 5.701428 5.450824 5.607342 6.521224 2.507012 22 O 6.521079 4.789575 4.624993 5.701230 3.505239 23 O 5.934699 4.861410 4.896125 5.934635 2.356175 16 17 18 19 20 16 H 0.000000 17 C 2.217035 0.000000 18 H 2.761421 1.090214 0.000000 19 C 2.267714 2.303941 3.379284 0.000000 20 C 3.379284 1.496818 2.267717 2.273115 0.000000 21 O 2.926051 3.505239 4.565318 1.217187 3.404458 22 O 4.565320 2.507013 2.926058 3.404458 1.217187 23 O 3.382853 2.356176 3.382855 1.409595 1.409596 21 22 23 21 O 0.000000 22 O 4.447110 0.000000 23 O 2.242083 2.242081 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1748978 0.7237044 0.5834803 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4340491238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000275 0.000000 0.000087 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.866254837301E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.41D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483150 -0.000008984 0.000934548 2 1 0.000151844 0.000002437 0.000101303 3 6 0.001407193 0.000002605 0.000865918 4 1 0.000132068 0.000001084 0.000084004 5 6 0.001407333 -0.000002349 0.000865924 6 1 0.000132087 -0.000001052 0.000084002 7 6 0.001483463 0.000009071 0.000934537 8 1 0.000151895 -0.000002430 0.000101295 9 6 0.000897342 0.000004735 0.000453881 10 1 0.000015795 -0.000005245 0.000064116 11 1 0.000075393 0.000000538 -0.000026074 12 6 0.000897422 -0.000004974 0.000453809 13 1 0.000015816 0.000005247 0.000064057 14 1 0.000075434 -0.000000607 -0.000026060 15 6 -0.001983712 0.000004193 -0.001502012 16 1 -0.000218937 -0.000005760 -0.000166995 17 6 -0.001983919 -0.000004085 -0.001502309 18 1 -0.000219003 0.000005781 -0.000167051 19 6 -0.000978249 -0.000000034 -0.000571817 20 6 -0.000978193 -0.000000005 -0.000571907 21 8 -0.000702150 -0.000027638 -0.000205749 22 8 -0.000701294 0.000027547 -0.000205437 23 8 -0.000560780 -0.000000074 -0.000061982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983919 RMS 0.000662236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 69 Maximum DWI gradient std dev = 0.002678838 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.50516 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.762785 -1.409225 0.562626 2 1 0 1.764302 -2.510756 0.548417 3 6 0 1.035260 -0.723919 1.459413 4 1 0 0.413849 -1.231188 2.213665 5 6 0 1.035505 0.724707 1.459082 6 1 0 0.414368 1.232530 2.213187 7 6 0 1.763142 1.409361 0.561887 8 1 0 1.765017 2.510884 0.547170 9 6 0 2.625993 0.760689 -0.454049 10 1 0 2.311390 1.128412 -1.470373 11 1 0 3.678903 1.126589 -0.297636 12 6 0 2.626063 -0.761303 -0.453424 13 1 0 2.312026 -1.129877 -1.469611 14 1 0 3.678925 -1.126988 -0.296157 15 6 0 -0.584324 0.674730 -1.390921 16 1 0 -0.009538 1.380600 -1.990886 17 6 0 -0.584286 -0.674735 -1.390930 18 1 0 -0.009447 -1.380562 -1.990894 19 6 0 -1.552561 1.136508 -0.346931 20 6 0 -1.552516 -1.136580 -0.346963 21 8 0 -1.914757 2.223433 0.064040 22 8 0 -1.914692 -2.223530 0.063959 23 8 0 -2.131710 -0.000056 0.252825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101624 0.000000 3 C 1.342820 2.134058 0.000000 4 H 2.139452 2.496812 1.101076 0.000000 5 C 2.426157 3.439285 1.448626 2.186636 0.000000 6 H 3.394327 4.313465 2.186635 2.463718 1.101077 7 C 2.818586 3.920140 2.426159 3.394327 1.342820 8 H 3.920141 5.021641 3.439285 4.313463 2.134057 9 C 2.547015 3.528428 2.897555 3.997230 2.488175 10 H 3.297523 4.197423 3.693681 4.768701 3.220647 11 H 3.292706 4.196640 3.674296 4.746190 3.199238 12 C 1.482366 2.192465 2.488171 3.496862 2.897547 13 H 2.123602 2.505846 3.220887 4.144859 3.694080 14 H 2.118668 2.508764 3.198977 4.119561 3.673868 15 C 3.697045 4.407312 3.564221 4.197846 3.278546 16 H 4.176683 4.973653 4.174346 4.967790 3.663958 17 C 3.140797 3.556390 3.278690 3.781404 3.564370 18 H 3.108391 3.297215 3.664316 4.228452 4.174496 19 C 4.277801 5.010566 3.663453 4.003674 3.182664 20 C 3.448610 3.700182 3.182745 3.229916 3.663883 21 O 5.193180 6.015201 4.397335 4.688038 3.591152 22 O 3.799421 3.721854 3.591426 3.320855 4.397969 23 O 4.153171 4.644341 3.465477 3.440995 3.465773 6 7 8 9 10 6 H 0.000000 7 C 2.139451 0.000000 8 H 2.496808 1.101623 0.000000 9 C 3.496865 1.482367 2.192465 0.000000 10 H 4.144652 2.123579 2.506039 1.125660 0.000000 11 H 4.119787 2.118697 2.508571 1.125596 1.801502 12 C 3.997221 2.547012 3.528427 1.521992 2.168923 13 H 4.769179 3.297875 4.197828 2.168912 2.258289 14 H 4.745678 3.292344 4.196231 2.167238 2.887172 15 C 3.781286 3.140659 3.556271 3.345333 2.932114 16 H 4.227984 3.108033 3.296712 3.113227 2.391911 17 C 4.198170 3.696941 4.407224 3.639242 3.412124 18 H 4.968115 4.176414 4.973313 3.727250 3.457191 19 C 3.229897 3.448810 3.700629 4.196788 4.023966 20 C 4.004458 4.278015 5.010938 4.590320 4.617576 21 O 3.320474 3.799673 3.722470 4.798588 4.627506 22 O 4.689142 5.193485 6.015682 5.458179 5.607981 23 O 3.441627 4.153534 4.644991 4.869716 4.897344 11 12 13 14 15 11 H 0.000000 12 C 2.167228 0.000000 13 H 2.886783 1.125657 0.000000 14 H 2.253578 1.125600 1.801503 0.000000 15 C 4.424314 3.639736 3.413449 4.756047 0.000000 16 H 4.066474 3.727993 3.458884 4.771254 1.090224 17 C 4.755507 3.345558 2.932911 4.424707 1.349465 18 H 4.770414 3.113392 2.392449 4.067003 2.216907 19 C 5.231706 4.590636 4.618652 5.700390 1.496877 20 C 5.700186 4.196748 4.024309 5.231696 2.303929 21 O 5.711647 5.458523 5.609141 6.530264 2.507079 22 O 6.530111 4.798359 4.627424 5.711448 3.505206 23 O 5.944372 4.869773 4.897965 5.944311 2.356192 16 17 18 19 20 16 H 0.000000 17 C 2.216909 0.000000 18 H 2.761162 1.090224 0.000000 19 C 2.267838 2.303930 3.379269 0.000000 20 C 3.379269 1.496876 2.267841 2.273089 0.000000 21 O 2.926251 3.505206 4.565275 1.217164 3.404384 22 O 4.565277 2.507080 2.926257 3.404383 1.217164 23 O 3.382907 2.356193 3.382909 1.409574 1.409574 21 22 23 21 O 0.000000 22 O 4.446963 0.000000 23 O 2.242010 2.242009 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1720676 0.7182567 0.5806403 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8627412120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000275 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.870458159714E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.49D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.97D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.13D-08 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001395663 -0.000006118 0.000878748 2 1 0.000139654 0.000001944 0.000092467 3 6 0.001392456 0.000002638 0.000872871 4 1 0.000133016 0.000001045 0.000085923 5 6 0.001392635 -0.000002392 0.000872916 6 1 0.000133045 -0.000001016 0.000085929 7 6 0.001395989 0.000006209 0.000878785 8 1 0.000139709 -0.000001939 0.000092468 9 6 0.000840535 0.000004414 0.000425936 10 1 0.000016203 -0.000004539 0.000060126 11 1 0.000070457 0.000000273 -0.000023409 12 6 0.000840716 -0.000004608 0.000425950 13 1 0.000016257 0.000004529 0.000060069 14 1 0.000070512 -0.000000322 -0.000023362 15 6 -0.001890296 0.000004410 -0.001421081 16 1 -0.000209583 -0.000005575 -0.000157733 17 6 -0.001890454 -0.000004338 -0.001421309 18 1 -0.000209638 0.000005591 -0.000157777 19 6 -0.000935097 -0.000000553 -0.000550828 20 6 -0.000935040 0.000000509 -0.000550888 21 8 -0.000687274 -0.000024495 -0.000227592 22 8 -0.000686537 0.000024401 -0.000227317 23 8 -0.000532928 -0.000000068 -0.000070891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890454 RMS 0.000634310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 69 Maximum DWI gradient std dev = 0.002656055 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 7.76399 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772699 -1.409253 0.568935 2 1 0 1.775993 -2.510783 0.556174 3 6 0 1.045429 -0.723916 1.465805 4 1 0 0.425484 -1.231124 2.221275 5 6 0 1.045676 0.724706 1.465475 6 1 0 0.426006 1.232470 2.220799 7 6 0 1.773059 1.409389 0.568197 8 1 0 1.776714 2.510911 0.554927 9 6 0 2.631968 0.760682 -0.451006 10 1 0 2.312463 1.128216 -1.465920 11 1 0 3.685486 1.126745 -0.299449 12 6 0 2.632040 -0.761298 -0.450381 13 1 0 2.313106 -1.129682 -1.465162 14 1 0 3.685512 -1.127147 -0.297964 15 6 0 -0.597814 0.674693 -1.401149 16 1 0 -0.026808 1.380492 -2.004810 17 6 0 -0.597778 -0.674697 -1.401159 18 1 0 -0.026720 -1.380452 -2.004823 19 6 0 -1.559297 1.136496 -0.350872 20 6 0 -1.559251 -1.136567 -0.350904 21 8 0 -1.918529 2.223368 0.062763 22 8 0 -1.918460 -2.223466 0.062684 23 8 0 -2.134653 -0.000056 0.252498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101608 0.000000 3 C 1.342753 2.134021 0.000000 4 H 2.139380 2.496791 1.101058 0.000000 5 C 2.426135 3.439270 1.448622 2.186583 0.000000 6 H 3.394250 4.313395 2.186583 2.463594 1.101058 7 C 2.818643 3.920192 2.426137 3.394251 1.342753 8 H 3.920192 5.021694 3.439271 4.313394 2.134020 9 C 2.547007 3.528397 2.897465 3.997118 2.488075 10 H 3.297080 4.197497 3.691989 4.766822 3.218796 11 H 3.293043 4.196410 3.675727 4.747759 3.200811 12 C 1.482335 2.192411 2.488071 3.496766 2.897458 13 H 2.123146 2.506337 3.219040 4.142853 3.692393 14 H 2.118950 2.508039 3.200549 4.121306 3.675298 15 C 3.720672 4.428694 3.588284 4.219151 3.304708 16 H 4.200604 4.995072 4.198023 4.988477 3.690956 17 C 3.168597 3.582897 3.304851 3.805090 3.588434 18 H 3.140537 3.329584 3.691315 4.252846 4.198177 19 C 4.292911 5.024891 3.680496 4.020065 3.202276 20 C 3.467327 3.719559 3.202355 3.250265 3.680926 21 O 5.203587 6.025375 4.409089 4.699691 3.605566 22 O 3.813646 3.738325 3.605834 3.337414 4.409722 23 O 4.165738 4.657159 3.479801 3.456286 3.480099 6 7 8 9 10 6 H 0.000000 7 C 2.139379 0.000000 8 H 2.496788 1.101608 0.000000 9 C 3.496768 1.482336 2.192410 0.000000 10 H 4.142642 2.123122 2.506531 1.125707 0.000000 11 H 4.121533 2.118980 2.507845 1.125554 1.801624 12 C 3.997110 2.547004 3.528396 1.521980 2.168804 13 H 4.767306 3.297436 4.197904 2.168793 2.257899 14 H 4.747245 3.292678 4.195999 2.167320 2.887222 15 C 3.804974 3.168460 3.582780 3.367737 2.946114 16 H 4.252378 3.140178 3.329083 3.141267 2.413759 17 C 4.219478 3.720571 4.428610 3.659831 3.424061 18 H 4.988808 4.200340 4.994738 3.750657 3.472119 19 C 3.250251 3.467528 3.720008 4.209271 4.029134 20 C 4.020851 4.293126 5.025266 4.601727 4.621978 21 O 3.337042 3.813902 3.738948 4.807331 4.630068 22 O 4.700795 5.203892 6.025856 5.465840 5.609912 23 O 3.456921 4.166103 4.657812 4.877942 4.899266 11 12 13 14 15 11 H 0.000000 12 C 2.167310 0.000000 13 H 2.886829 1.125703 0.000000 14 H 2.253893 1.125558 1.801626 0.000000 15 C 4.445757 3.660326 3.425394 4.776037 0.000000 16 H 4.093137 3.751398 3.473815 4.794048 1.090232 17 C 4.775490 3.367967 2.946922 4.446158 1.349390 18 H 4.793205 3.141441 2.414313 4.093678 2.216798 19 C 5.245044 4.602046 4.623063 5.712696 1.496928 20 C 5.712486 4.209233 4.029487 5.245039 2.303918 21 O 5.721780 5.466189 5.611082 6.539217 2.507134 22 O 6.539057 4.807101 4.629992 5.721581 3.505173 23 O 5.953852 4.878001 4.899895 5.953795 2.356206 16 17 18 19 20 16 H 0.000000 17 C 2.216800 0.000000 18 H 2.760944 1.090232 0.000000 19 C 2.267944 2.303919 3.379256 0.000000 20 C 3.379256 1.496927 2.267946 2.273063 0.000000 21 O 2.926416 3.505173 4.565236 1.217142 3.404316 22 O 4.565237 2.507134 2.926420 3.404316 1.217142 23 O 3.382952 2.356207 3.382954 1.409553 1.409553 21 22 23 21 O 0.000000 22 O 4.446834 0.000000 23 O 2.241946 2.241946 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1692423 0.7128514 0.5778037 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2939695334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000275 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874481661762E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.03D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315348 -0.000003809 0.000827600 2 1 0.000128823 0.000001552 0.000084656 3 6 0.001372969 0.000002449 0.000873412 4 1 0.000133166 0.000001030 0.000086950 5 6 0.001373191 -0.000002216 0.000873501 6 1 0.000133208 -0.000001002 0.000086965 7 6 0.001315692 0.000003901 0.000827679 8 1 0.000128883 -0.000001548 0.000084668 9 6 0.000787512 0.000004153 0.000399476 10 1 0.000016262 -0.000003936 0.000056468 11 1 0.000065841 0.000000036 -0.000021257 12 6 0.000787798 -0.000004305 0.000399579 13 1 0.000016346 0.000003912 0.000056413 14 1 0.000065910 -0.000000066 -0.000021180 15 6 -0.001800275 0.000004543 -0.001343471 16 1 -0.000200318 -0.000005384 -0.000148772 17 6 -0.001800405 -0.000004502 -0.001343654 18 1 -0.000200362 0.000005395 -0.000148805 19 6 -0.000893906 -0.000001045 -0.000530080 20 6 -0.000893853 0.000000994 -0.000530123 21 8 -0.000672701 -0.000021601 -0.000245768 22 8 -0.000672066 0.000021509 -0.000245517 23 8 -0.000507063 -0.000000061 -0.000078739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800405 RMS 0.000607550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 69 Maximum DWI gradient std dev = 0.002645276 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.02282 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782469 -1.409272 0.575147 2 1 0 1.787277 -2.510794 0.563608 3 6 0 1.055887 -0.723912 1.472468 4 1 0 0.437603 -1.231067 2.229307 5 6 0 1.056135 0.724704 1.472138 6 1 0 0.438130 1.232414 2.228832 7 6 0 1.782831 1.409409 0.574409 8 1 0 1.788003 2.510923 0.562363 9 6 0 2.637819 0.760676 -0.448027 10 1 0 2.313599 1.128049 -1.461546 11 1 0 3.691919 1.126877 -0.301180 12 6 0 2.637894 -0.761292 -0.447401 13 1 0 2.314253 -1.129517 -1.460791 14 1 0 3.691950 -1.127280 -0.299687 15 6 0 -0.611232 0.674659 -1.411247 16 1 0 -0.044034 1.380401 -2.018566 17 6 0 -0.611196 -0.674664 -1.411259 18 1 0 -0.043949 -1.380362 -2.018582 19 6 0 -1.566026 1.136483 -0.354831 20 6 0 -1.565980 -1.136555 -0.354864 21 8 0 -1.922385 2.223312 0.061333 22 8 0 -1.922313 -2.223410 0.061255 23 8 0 -2.137585 -0.000056 0.252114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101593 0.000000 3 C 1.342693 2.133988 0.000000 4 H 2.139314 2.496773 1.101038 0.000000 5 C 2.426109 3.439250 1.448616 2.186532 0.000000 6 H 3.394175 4.313326 2.186532 2.463481 1.101039 7 C 2.818680 3.920220 2.426111 3.394176 1.342693 8 H 3.920220 5.021718 3.439251 4.313325 2.133987 9 C 2.546995 3.528363 2.897381 3.997012 2.487982 10 H 3.296698 4.197552 3.690534 4.765206 3.217205 11 H 3.293326 4.196209 3.676943 4.749088 3.202149 12 C 1.482307 2.192360 2.487979 3.496675 2.897374 13 H 2.122758 2.506755 3.217454 4.141129 3.690944 14 H 2.119192 2.507423 3.201885 4.122785 3.676510 15 C 3.744107 4.449720 3.612631 4.240929 3.331145 16 H 4.224421 5.016246 4.221999 5.009607 3.718243 17 C 3.196106 3.608898 3.331287 3.829267 3.612783 18 H 3.172392 3.361394 3.718602 4.277703 4.222158 19 C 4.307917 5.038929 3.697907 4.037027 3.222283 20 C 3.485886 3.738510 3.222360 3.271271 3.698339 21 O 5.213983 6.035365 4.421260 4.711941 3.620467 22 O 3.827834 3.754465 3.620731 3.354757 4.421891 23 O 4.178165 4.669622 3.494494 3.472214 3.494794 6 7 8 9 10 6 H 0.000000 7 C 2.139313 0.000000 8 H 2.496770 1.101593 0.000000 9 C 3.496676 1.482308 2.192360 0.000000 10 H 4.140914 2.122733 2.506951 1.125745 0.000000 11 H 4.123014 2.119221 2.507227 1.125519 1.801726 12 C 3.997005 2.546993 3.528361 1.521968 2.168702 13 H 4.765698 3.297058 4.197964 2.168690 2.257566 14 H 4.748569 3.292958 4.195792 2.167389 2.887261 15 C 3.829155 3.195970 3.608785 3.389915 2.960191 16 H 4.277239 3.172033 3.360898 3.169067 2.435649 17 C 4.241261 3.744009 4.449641 3.680233 3.436092 18 H 5.009943 4.224163 5.015918 3.773933 3.487184 19 C 3.271262 3.486089 3.738963 4.221639 4.034400 20 C 4.037816 4.308133 5.039306 4.613035 4.626479 21 O 3.354394 3.828095 3.755094 4.816038 4.632746 22 O 4.713046 5.214287 6.035849 5.473477 5.611965 23 O 3.472852 4.178531 4.670280 4.886041 4.901254 11 12 13 14 15 11 H 0.000000 12 C 2.167379 0.000000 13 H 2.886863 1.125742 0.000000 14 H 2.254157 1.125522 1.801727 0.000000 15 C 4.466974 3.680731 3.437436 4.795824 0.000000 16 H 4.119591 3.774672 3.488885 4.816699 1.090239 17 C 4.795271 3.390150 2.961013 4.467385 1.349323 18 H 4.815852 3.169250 2.436220 4.120145 2.216705 19 C 5.258227 4.613357 4.627577 5.724856 1.496973 20 C 5.724640 4.221604 4.034765 5.258228 2.303907 21 O 5.731841 5.473831 5.613148 6.548097 2.507178 22 O 6.547930 4.815808 4.632679 5.731643 3.505140 23 O 5.963156 4.886103 4.901895 5.963103 2.356218 16 17 18 19 20 16 H 0.000000 17 C 2.216706 0.000000 18 H 2.760763 1.090239 0.000000 19 C 2.268032 2.303908 3.379245 0.000000 20 C 3.379245 1.496972 2.268034 2.273038 0.000000 21 O 2.926548 3.505140 4.565198 1.217120 3.404255 22 O 4.565200 2.507178 2.926552 3.404255 1.217120 23 O 3.382988 2.356218 3.382989 1.409533 1.409533 21 22 23 21 O 0.000000 22 O 4.446722 0.000000 23 O 2.241891 2.241890 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1664290 0.7074893 0.5749695 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7280297065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000276 0.000000 0.000105 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.878332562837E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.46D-05 Max=8.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.87D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.94D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001241358 -0.000001920 0.000780434 2 1 0.000119181 0.000001246 0.000077742 3 6 0.001349180 0.000002112 0.000868117 4 1 0.000132589 0.000001028 0.000087167 5 6 0.001349442 -0.000001889 0.000868250 6 1 0.000132643 -0.000001004 0.000087192 7 6 0.001241725 0.000002012 0.000780556 8 1 0.000119249 -0.000001242 0.000077764 9 6 0.000738147 0.000003945 0.000374513 10 1 0.000016060 -0.000003419 0.000053115 11 1 0.000061532 -0.000000176 -0.000019520 12 6 0.000738537 -0.000004057 0.000374692 13 1 0.000016176 0.000003384 0.000053060 14 1 0.000061615 0.000000162 -0.000019410 15 6 -0.001713358 0.000004594 -0.001268896 16 1 -0.000191169 -0.000005192 -0.000140106 17 6 -0.001713468 -0.000004581 -0.001269041 18 1 -0.000191207 0.000005199 -0.000140133 19 6 -0.000854495 -0.000001478 -0.000509515 20 6 -0.000854445 0.000001421 -0.000509538 21 8 -0.000658332 -0.000018974 -0.000260498 22 8 -0.000657784 0.000018884 -0.000260266 23 8 -0.000483174 -0.000000056 -0.000085680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713468 RMS 0.000581772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 69 Maximum DWI gradient std dev = 0.002645219 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.28165 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792113 -1.409283 0.581271 2 1 0 1.798202 -2.510794 0.570755 3 6 0 1.066608 -0.723906 1.479371 4 1 0 0.450163 -1.231014 2.237712 5 6 0 1.066859 0.724700 1.479042 6 1 0 0.450696 1.232364 2.237240 7 6 0 1.792478 1.409420 0.580534 8 1 0 1.798935 2.510924 0.569513 9 6 0 2.643556 0.760670 -0.445111 10 1 0 2.314781 1.127906 -1.457246 11 1 0 3.698213 1.126986 -0.302853 12 6 0 2.643634 -0.761287 -0.444482 13 1 0 2.315447 -1.129378 -1.456494 14 1 0 3.698251 -1.127389 -0.301347 15 6 0 -0.624572 0.674629 -1.421212 16 1 0 -0.061195 1.380327 -2.032138 17 6 0 -0.624537 -0.674633 -1.421225 18 1 0 -0.061114 -1.380288 -2.032157 19 6 0 -1.572750 1.136471 -0.358806 20 6 0 -1.572704 -1.136543 -0.358839 21 8 0 -1.926328 2.223264 0.059758 22 8 0 -1.926252 -2.223363 0.059681 23 8 0 -2.140509 -0.000057 0.251672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101579 0.000000 3 C 1.342639 2.133959 0.000000 4 H 2.139253 2.496756 1.101019 0.000000 5 C 2.426081 3.439225 1.448606 2.186483 0.000000 6 H 3.394102 4.313256 2.186483 2.463379 1.101019 7 C 2.818703 3.920230 2.426082 3.394103 1.342640 8 H 3.920230 5.021718 3.439226 4.313256 2.133958 9 C 2.546980 3.528326 2.897302 3.996913 2.487897 10 H 3.296371 4.197592 3.689290 4.763824 3.215847 11 H 3.293562 4.196031 3.677971 4.750206 3.203281 12 C 1.482281 2.192313 2.487895 3.496588 2.897296 13 H 2.122430 2.507107 3.216101 4.139658 3.689709 14 H 2.119397 2.506902 3.203014 4.124031 3.677533 15 C 3.767359 4.470424 3.637220 4.263128 3.357814 16 H 4.248126 5.037185 4.246225 5.031124 3.745762 17 C 3.223336 3.634437 3.357954 3.853876 3.637375 18 H 3.203950 3.392675 3.746120 4.302960 4.246388 19 C 4.322836 5.052717 3.715657 4.054512 3.242649 20 C 3.504309 3.757089 3.242722 3.292870 3.716090 21 O 5.224382 6.045209 4.433822 4.724747 3.635826 22 O 3.842008 3.770328 3.636083 3.372822 4.434453 23 O 4.190473 4.681780 3.509530 3.488724 3.509831 6 7 8 9 10 6 H 0.000000 7 C 2.139252 0.000000 8 H 2.496753 1.101578 0.000000 9 C 3.496589 1.482282 2.192313 0.000000 10 H 4.139438 2.122404 2.507306 1.125777 0.000000 11 H 4.124263 2.119427 2.506704 1.125490 1.801808 12 C 3.996906 2.546978 3.528324 1.521957 2.168614 13 H 4.764325 3.296737 4.198010 2.168602 2.257285 14 H 4.749682 3.293188 4.195607 2.167445 2.887291 15 C 3.853770 3.223202 3.634329 3.411867 2.974315 16 H 4.302500 3.203592 3.392185 3.196609 2.457535 17 C 4.263465 3.767264 4.470350 3.700449 3.448193 18 H 5.031466 4.247873 5.036864 3.797059 3.502347 19 C 3.292869 3.504514 3.757547 4.233900 4.039745 20 C 4.055305 4.323054 5.053098 4.624252 4.631065 21 O 3.372470 3.842273 3.770966 4.824719 4.635527 22 O 4.725854 5.224687 6.045695 5.481096 5.614128 23 O 3.489367 4.190842 4.682442 4.894026 4.903295 11 12 13 14 15 11 H 0.000000 12 C 2.167434 0.000000 13 H 2.886886 1.125773 0.000000 14 H 2.254376 1.125493 1.801808 0.000000 15 C 4.487964 3.700950 3.449551 4.815409 0.000000 16 H 4.145812 3.797797 3.504058 4.839185 1.090244 17 C 4.814848 3.412108 2.975155 4.488386 1.349263 18 H 4.838332 3.196801 2.458127 4.146382 2.216625 19 C 5.271269 4.624578 4.632178 5.736882 1.497012 20 C 5.736660 4.233871 4.040126 5.271276 2.303896 21 O 5.741844 5.481456 5.615326 6.556917 2.507212 22 O 6.556743 4.824491 4.635473 5.741650 3.505107 23 O 5.972303 4.894091 4.903952 5.972255 2.356227 16 17 18 19 20 16 H 0.000000 17 C 2.216626 0.000000 18 H 2.760616 1.090244 0.000000 19 C 2.268105 2.303897 3.379234 0.000000 20 C 3.379234 1.497012 2.268107 2.273015 0.000000 21 O 2.926651 3.505107 4.565164 1.217100 3.404200 22 O 4.565165 2.507212 2.926654 3.404200 1.217100 23 O 3.383015 2.356228 3.383016 1.409514 1.409514 21 22 23 21 O 0.000000 22 O 4.446627 0.000000 23 O 2.241843 2.241842 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1636343 0.7021710 0.5721366 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1651416845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000277 0.000000 0.000110 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.882016945284E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.45D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.82D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.85D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001172920 -0.000000361 0.000736658 2 1 0.000110567 0.000001014 0.000071595 3 6 0.001321521 0.000001666 0.000857570 4 1 0.000131352 0.000001039 0.000086667 5 6 0.001321833 -0.000001455 0.000857752 6 1 0.000131418 -0.000001018 0.000086701 7 6 0.001173309 0.000000453 0.000736820 8 1 0.000110641 -0.000001010 0.000071627 9 6 0.000692297 0.000003776 0.000351023 10 1 0.000015682 -0.000002982 0.000050037 11 1 0.000057508 -0.000000356 -0.000018099 12 6 0.000692790 -0.000003855 0.000351284 13 1 0.000015827 0.000002935 0.000049981 14 1 0.000057607 0.000000360 -0.000017961 15 6 -0.001629312 0.000004584 -0.001197126 16 1 -0.000182157 -0.000004997 -0.000131740 17 6 -0.001629398 -0.000004595 -0.001197241 18 1 -0.000182189 0.000005001 -0.000131762 19 6 -0.000816699 -0.000001862 -0.000489091 20 6 -0.000816657 0.000001805 -0.000489096 21 8 -0.000644063 -0.000016604 -0.000272000 22 8 -0.000643591 0.000016514 -0.000271782 23 8 -0.000461208 -0.000000052 -0.000091816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629398 RMS 0.000556828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002654033 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.54048 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801649 -1.409287 0.587316 2 1 0 1.808816 -2.510786 0.577648 3 6 0 1.077570 -0.723900 1.486485 4 1 0 0.463125 -1.230967 2.246447 5 6 0 1.077824 0.724695 1.486158 6 1 0 0.463664 1.232319 2.245979 7 6 0 1.802017 1.409425 0.586581 8 1 0 1.809556 2.510917 0.576409 9 6 0 2.649187 0.760664 -0.442254 10 1 0 2.315992 1.127786 -1.453012 11 1 0 3.704381 1.127076 -0.304484 12 6 0 2.649270 -0.761282 -0.441623 13 1 0 2.316677 -1.129263 -1.452263 14 1 0 3.704426 -1.127477 -0.302963 15 6 0 -0.637831 0.674602 -1.431039 16 1 0 -0.078277 1.380268 -2.045512 17 6 0 -0.637797 -0.674606 -1.431053 18 1 0 -0.078198 -1.380230 -2.045533 19 6 0 -1.579472 1.136459 -0.362793 20 6 0 -1.579425 -1.136532 -0.362826 21 8 0 -1.930359 2.223224 0.058046 22 8 0 -1.930281 -2.223323 0.057971 23 8 0 -2.143433 -0.000057 0.251173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101564 0.000000 3 C 1.342591 2.133932 0.000000 4 H 2.139196 2.496740 1.101000 0.000000 5 C 2.426050 3.439197 1.448595 2.186437 0.000000 6 H 3.394032 4.313189 2.186436 2.463286 1.101000 7 C 2.818713 3.920227 2.426052 3.394033 1.342591 8 H 3.920227 5.021703 3.439197 4.313188 2.133932 9 C 2.546963 3.528287 2.897230 3.996820 2.487820 10 H 3.296093 4.197620 3.688234 4.762649 3.214695 11 H 3.293757 4.195874 3.678833 4.751142 3.204233 12 C 1.482257 2.192268 2.487818 3.496506 2.897224 13 H 2.122156 2.507402 3.214956 4.138411 3.688663 14 H 2.119569 2.506463 3.203962 4.125074 3.678388 15 C 3.790437 4.490835 3.662015 4.285697 3.384674 16 H 4.271712 5.057903 4.270656 5.052976 3.773465 17 C 3.250302 3.659556 3.384810 3.878862 3.662173 18 H 3.235207 3.423457 3.773820 4.328557 4.270824 19 C 4.337685 5.066293 3.733716 4.072473 3.263340 20 C 3.522617 3.775347 3.263409 3.315001 3.734150 21 O 5.234802 6.054937 4.446753 4.738069 3.651610 22 O 3.856185 3.785967 3.651861 3.391547 4.447383 23 O 4.202689 4.693678 3.524883 3.505766 3.525187 6 7 8 9 10 6 H 0.000000 7 C 2.139195 0.000000 8 H 2.496738 1.101564 0.000000 9 C 3.496507 1.482258 2.192268 0.000000 10 H 4.138186 2.122129 2.507604 1.125802 0.000000 11 H 4.125310 2.119600 2.506262 1.125466 1.801871 12 C 3.996814 2.546961 3.528285 1.521946 2.168539 13 H 4.763162 3.296468 4.198046 2.168526 2.257050 14 H 4.750609 3.293376 4.195442 2.167489 2.887313 15 C 3.878763 3.250171 3.659454 3.433597 2.988466 16 H 4.328104 3.234852 3.422974 3.223880 2.479380 17 C 4.286040 3.790346 4.490768 3.720481 3.460342 18 H 5.053326 4.271465 5.057590 3.820021 3.517580 19 C 3.315009 3.522824 3.775811 4.246068 4.045157 20 C 4.073270 4.337906 5.066680 4.635388 4.635722 21 O 3.391208 3.856456 3.786613 4.833386 4.638403 22 O 4.739179 5.235107 6.055426 5.488709 5.616391 23 O 3.506416 4.203060 4.694347 4.901912 4.905380 11 12 13 14 15 11 H 0.000000 12 C 2.167478 0.000000 13 H 2.886899 1.125798 0.000000 14 H 2.254553 1.125469 1.801872 0.000000 15 C 4.508731 3.720986 3.461718 4.834795 0.000000 16 H 4.171784 3.820760 3.519303 4.861492 1.090248 17 C 4.834224 3.433845 2.989327 4.509166 1.349208 18 H 4.860631 3.224082 2.479996 4.172371 2.216557 19 C 5.284183 4.635719 4.636854 5.748788 1.497047 20 C 5.748559 4.246043 4.045557 5.284198 2.303885 21 O 5.751805 5.489075 5.617608 6.565694 2.507237 22 O 6.565513 4.833161 4.638364 5.751615 3.505075 23 O 5.981313 4.901982 4.906055 5.981271 2.356235 16 17 18 19 20 16 H 0.000000 17 C 2.216558 0.000000 18 H 2.760498 1.090248 0.000000 19 C 2.268165 2.303886 3.379225 0.000000 20 C 3.379225 1.497047 2.268166 2.272991 0.000000 21 O 2.926728 3.505075 4.565131 1.217080 3.404152 22 O 4.565132 2.507236 2.926730 3.404152 1.217080 23 O 3.383035 2.356235 3.383036 1.409495 1.409495 21 22 23 21 O 0.000000 22 O 4.446547 0.000000 23 O 2.241802 2.241801 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1608648 0.6968958 0.5693035 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6054575330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000279 0.000000 0.000116 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.885539986388E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.44D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.78D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.76D-08 Max=7.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.39D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001109341 0.000000934 0.000695759 2 1 0.000102841 0.000000840 0.000066107 3 6 0.001290413 0.000001159 0.000842361 4 1 0.000129519 0.000001057 0.000085532 5 6 0.001290768 -0.000000961 0.000842581 6 1 0.000129597 -0.000001039 0.000085573 7 6 0.001109757 -0.000000842 0.000695964 8 1 0.000102922 -0.000000838 0.000066147 9 6 0.000649798 0.000003646 0.000328983 10 1 0.000015196 -0.000002614 0.000047203 11 1 0.000053757 -0.000000513 -0.000016918 12 6 0.000650392 -0.000003691 0.000329322 13 1 0.000015371 0.000002553 0.000047146 14 1 0.000053872 0.000000532 -0.000016750 15 6 -0.001547937 0.000004532 -0.001127985 16 1 -0.000173298 -0.000004804 -0.000123675 17 6 -0.001548019 -0.000004563 -0.001128080 18 1 -0.000173328 0.000004805 -0.000123693 19 6 -0.000780379 -0.000002205 -0.000468773 20 6 -0.000780341 0.000002141 -0.000468770 21 8 -0.000629790 -0.000014477 -0.000280509 22 8 -0.000629385 0.000014394 -0.000280299 23 8 -0.000441068 -0.000000047 -0.000097227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548019 RMS 0.000532601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002671900 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 8.79932 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.811096 -1.409287 0.593289 2 1 0 1.819161 -2.510772 0.584316 3 6 0 1.088753 -0.723892 1.493783 4 1 0 0.476450 -1.230924 2.255468 5 6 0 1.089009 0.724689 1.493458 6 1 0 0.476997 1.232278 2.255005 7 6 0 1.811467 1.409426 0.592556 8 1 0 1.819910 2.510903 0.583083 9 6 0 2.654722 0.760658 -0.439454 10 1 0 2.317226 1.127686 -1.448839 11 1 0 3.710434 1.127148 -0.306089 12 6 0 2.654811 -0.761277 -0.438820 13 1 0 2.317931 -1.129169 -1.448092 14 1 0 3.710489 -1.127546 -0.304549 15 6 0 -0.651006 0.674577 -1.440725 16 1 0 -0.095266 1.380222 -2.058679 17 6 0 -0.650973 -0.674582 -1.440740 18 1 0 -0.095189 -1.380184 -2.058702 19 6 0 -1.586194 1.136448 -0.366789 20 6 0 -1.586147 -1.136521 -0.366821 21 8 0 -1.934483 2.223190 0.056207 22 8 0 -1.934402 -2.223290 0.056133 23 8 0 -2.146364 -0.000057 0.250617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101551 0.000000 3 C 1.342548 2.133908 0.000000 4 H 2.139143 2.496724 1.100981 0.000000 5 C 2.426019 3.439167 1.448582 2.186392 0.000000 6 H 3.393964 4.313123 2.186392 2.463202 1.100981 7 C 2.818714 3.920214 2.426020 3.393965 1.342548 8 H 3.920214 5.021676 3.439167 4.313123 2.133907 9 C 2.546945 3.528246 2.897163 3.996733 2.487750 10 H 3.295860 4.197638 3.687345 4.761658 3.213726 11 H 3.293915 4.195736 3.679552 4.751919 3.205029 12 C 1.482235 2.192226 2.487748 3.496429 2.897158 13 H 2.121930 2.507645 3.213994 4.137362 3.687785 14 H 2.119714 2.506096 3.204752 4.125940 3.679097 15 C 3.813351 4.510983 3.686979 4.308588 3.411685 16 H 4.295173 5.078413 4.295251 5.075116 3.801303 17 C 3.277018 3.684292 3.411817 3.904171 3.687141 18 H 3.266164 3.453768 3.801656 4.354436 4.295423 19 C 4.352482 5.079691 3.752057 4.090865 3.284323 20 C 3.540829 3.793330 3.284387 3.337607 3.752493 21 O 5.245256 6.064581 4.460031 4.751868 3.667792 22 O 3.870386 3.801428 3.668037 3.410876 4.460662 23 O 4.214836 4.705362 3.540533 3.523295 3.540840 6 7 8 9 10 6 H 0.000000 7 C 2.139142 0.000000 8 H 2.496722 1.101550 0.000000 9 C 3.496430 1.482236 2.192225 0.000000 10 H 4.137130 2.121901 2.507852 1.125821 0.000000 11 H 4.126181 2.119745 2.505891 1.125446 1.801918 12 C 3.996727 2.546943 3.528244 1.521935 2.168475 13 H 4.762185 3.296243 4.198074 2.168462 2.256856 14 H 4.751374 3.293525 4.195294 2.167523 2.887326 15 C 3.904081 3.276890 3.684198 3.455111 3.002628 16 H 4.353992 3.265812 3.453294 3.250874 2.501158 17 C 4.308940 3.813265 4.510924 3.740335 3.472526 18 H 5.075473 4.294932 5.078109 3.842809 3.532859 19 C 3.337626 3.541040 3.793801 4.258153 4.050629 20 C 4.091669 4.352705 5.080084 4.646454 4.640444 21 O 3.410551 3.870662 3.802084 4.842053 4.641370 22 O 4.752982 5.245562 6.065074 5.496328 5.618748 23 O 3.523953 4.215210 4.706037 4.909716 4.907503 11 12 13 14 15 11 H 0.000000 12 C 2.167512 0.000000 13 H 2.886902 1.125817 0.000000 14 H 2.254694 1.125450 1.801918 0.000000 15 C 4.529281 3.740844 3.473924 4.853986 0.000000 16 H 4.197496 3.843550 3.534598 4.883609 1.090251 17 C 4.853405 3.455367 3.003514 4.529730 1.349159 18 H 4.882739 3.251087 2.501800 4.198103 2.216500 19 C 5.296985 4.646792 4.641599 5.760590 1.497078 20 C 5.760353 4.258135 4.051053 5.297010 2.303874 21 O 5.761741 5.496700 5.619987 6.574441 2.507253 22 O 6.574255 4.841832 4.641351 5.761557 3.505043 23 O 5.990209 4.909792 4.908201 5.990172 2.356240 16 17 18 19 20 16 H 0.000000 17 C 2.216501 0.000000 18 H 2.760406 1.090251 0.000000 19 C 2.268212 2.303875 3.379217 0.000000 20 C 3.379216 1.497077 2.268212 2.272969 0.000000 21 O 2.926782 3.505043 4.565101 1.217062 3.404108 22 O 4.565101 2.507253 2.926783 3.404108 1.217062 23 O 3.383049 2.356240 3.383050 1.409477 1.409477 21 22 23 21 O 0.000000 22 O 4.446481 0.000000 23 O 2.241767 2.241767 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581263 0.6916632 0.5664686 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0490710576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000281 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.888906174345E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.43D-05 Max=7.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001050015 0.000002021 0.000657314 2 1 0.000095880 0.000000714 0.000061178 3 6 0.001256251 0.000000612 0.000823046 4 1 0.000127153 0.000001079 0.000083845 5 6 0.001256650 -0.000000428 0.000823310 6 1 0.000127240 -0.000001064 0.000083891 7 6 0.001050458 -0.000001930 0.000657556 8 1 0.000095967 -0.000000712 0.000061227 9 6 0.000610487 0.000003541 0.000308361 10 1 0.000014658 -0.000002302 0.000044587 11 1 0.000050266 -0.000000645 -0.000015911 12 6 0.000611181 -0.000003557 0.000308770 13 1 0.000014863 0.000002230 0.000044526 14 1 0.000050397 0.000000678 -0.000015711 15 6 -0.001469110 0.000004442 -0.001061357 16 1 -0.000164612 -0.000004613 -0.000115908 17 6 -0.001469181 -0.000004490 -0.001061432 18 1 -0.000164637 0.000004612 -0.000115923 19 6 -0.000745400 -0.000002496 -0.000448583 20 6 -0.000745375 0.000002437 -0.000448564 21 8 -0.000615428 -0.000012591 -0.000286233 22 8 -0.000615082 0.000012509 -0.000286035 23 8 -0.000422640 -0.000000047 -0.000101954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469181 RMS 0.000509004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002696913 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.05816 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.820468 -1.409284 0.599197 2 1 0 1.829276 -2.510754 0.590787 3 6 0 1.100136 -0.723885 1.501239 4 1 0 0.490102 -1.230885 2.264735 5 6 0 1.100397 0.724683 1.500916 6 1 0 0.490659 1.232241 2.264279 7 6 0 1.820844 1.409424 0.598467 8 1 0 1.830034 2.510886 0.589559 9 6 0 2.660175 0.760653 -0.436707 10 1 0 2.318476 1.127604 -1.444721 11 1 0 3.716388 1.127205 -0.307677 12 6 0 2.660270 -0.761272 -0.436069 13 1 0 2.319208 -1.129095 -1.443975 14 1 0 3.716453 -1.127597 -0.306113 15 6 0 -0.664097 0.674555 -1.450267 16 1 0 -0.112152 1.380187 -2.071630 17 6 0 -0.664064 -0.674560 -1.450282 18 1 0 -0.112077 -1.380150 -2.071656 19 6 0 -1.592920 1.136437 -0.370790 20 6 0 -1.592873 -1.136511 -0.370823 21 8 0 -1.938701 2.223164 0.054248 22 8 0 -1.938618 -2.223264 0.054175 23 8 0 -2.149311 -0.000058 0.250003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101537 0.000000 3 C 1.342509 2.133886 0.000000 4 H 2.139093 2.496709 1.100962 0.000000 5 C 2.425987 3.439135 1.448567 2.186349 0.000000 6 H 3.393898 4.313060 2.186349 2.463126 1.100963 7 C 2.818707 3.920194 2.425989 3.393899 1.342509 8 H 3.920193 5.021640 3.439135 4.313060 2.133885 9 C 2.546925 3.528206 2.897102 3.996652 2.487686 10 H 3.295665 4.197649 3.686602 4.760828 3.212918 11 H 3.294041 4.195614 3.680147 4.752559 3.205689 12 C 1.482215 2.192184 2.487685 3.496357 2.897098 13 H 2.121745 2.507842 3.213194 4.136487 3.687056 14 H 2.119833 2.505792 3.205405 4.126654 3.679680 15 C 3.836111 4.530894 3.712080 4.331757 3.438813 16 H 4.318505 5.098728 4.319971 5.097496 3.829236 17 C 3.303496 3.708681 3.438940 3.929752 3.712247 18 H 3.296822 3.483636 3.829585 4.380546 4.320149 19 C 4.367241 5.092942 3.770656 4.109646 3.305569 20 C 3.558966 3.811081 3.305628 3.360633 3.771095 21 O 5.255758 6.074166 4.473635 4.766108 3.684347 22 O 3.884629 3.816756 3.684584 3.430754 4.474267 23 O 4.226937 4.716872 3.556462 3.541268 3.556773 6 7 8 9 10 6 H 0.000000 7 C 2.139092 0.000000 8 H 2.496707 1.101537 0.000000 9 C 3.496358 1.482216 2.192184 0.000000 10 H 4.136247 2.121715 2.508055 1.125834 0.000000 11 H 4.126901 2.119866 2.505581 1.125431 1.801951 12 C 3.996647 2.546923 3.528204 1.521924 2.168422 13 H 4.761371 3.296060 4.198097 2.168408 2.256699 14 H 4.752000 3.293641 4.195160 2.167548 2.887334 15 C 3.929673 3.303373 3.708597 3.476420 3.016791 16 H 4.380112 3.296475 3.483173 3.277589 2.522849 17 C 4.332117 3.836030 4.530844 3.760018 3.484734 18 H 5.097863 4.318271 5.098434 3.865421 3.548164 19 C 3.360665 3.559181 3.811561 4.270173 4.056160 20 C 4.110457 4.367467 5.093342 4.657466 4.645226 21 O 3.430445 3.884910 3.817421 4.850735 4.644428 22 O 4.767228 5.256066 6.074665 5.503964 5.621197 23 O 3.541935 4.227315 4.717555 4.917459 4.909667 11 12 13 14 15 11 H 0.000000 12 C 2.167536 0.000000 13 H 2.886897 1.125830 0.000000 14 H 2.254803 1.125435 1.801950 0.000000 15 C 4.549621 3.760534 3.486158 4.872992 0.000000 16 H 4.222943 3.866165 3.549924 4.905532 1.090253 17 C 4.872398 3.476686 3.017707 4.550087 1.349114 18 H 4.904651 3.277815 2.523522 4.223573 2.216452 19 C 5.309692 4.657810 4.646409 5.772303 1.497104 20 C 5.772058 4.270163 4.056611 5.309728 2.303863 21 O 5.771667 5.504344 5.622464 6.583177 2.507263 22 O 6.582984 4.850519 4.644432 5.771492 3.505012 23 O 5.999012 4.917541 4.910392 5.998983 2.356243 16 17 18 19 20 16 H 0.000000 17 C 2.216453 0.000000 18 H 2.760337 1.090253 0.000000 19 C 2.268248 2.303864 3.379209 0.000000 20 C 3.379209 1.497103 2.268248 2.272948 0.000000 21 O 2.926815 3.505012 4.565073 1.217044 3.404070 22 O 4.565073 2.507263 2.926816 3.404070 1.217044 23 O 3.383057 2.356243 3.383057 1.409459 1.409459 21 22 23 21 O 0.000000 22 O 4.446428 0.000000 23 O 2.241738 2.241738 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1554245 0.6864718 0.5636305 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4960270088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000283 0.000000 0.000125 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.892119501884E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.42D-05 Max=7.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.60D-08 Max=7.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000994420 0.000002932 0.000620958 2 1 0.000089574 0.000000625 0.000056727 3 6 0.001219420 0.000000064 0.000800189 4 1 0.000124313 0.000001101 0.000081682 5 6 0.001219860 0.000000106 0.000800491 6 1 0.000124414 -0.000001090 0.000081737 7 6 0.000994892 -0.000002843 0.000621236 8 1 0.000089668 -0.000000623 0.000056783 9 6 0.000574186 0.000003457 0.000289102 10 1 0.000014115 -0.000002042 0.000042161 11 1 0.000047019 -0.000000753 -0.000015017 12 6 0.000574987 -0.000003447 0.000289593 13 1 0.000014349 0.000001956 0.000042097 14 1 0.000047169 0.000000801 -0.000014790 15 6 -0.001392733 0.000004324 -0.000997164 16 1 -0.000156110 -0.000004425 -0.000108441 17 6 -0.001392801 -0.000004388 -0.000997222 18 1 -0.000156134 0.000004421 -0.000108452 19 6 -0.000711691 -0.000002748 -0.000428513 20 6 -0.000711665 0.000002681 -0.000428498 21 8 -0.000600881 -0.000010925 -0.000289407 22 8 -0.000600589 0.000010850 -0.000289213 23 8 -0.000405783 -0.000000036 -0.000106038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392801 RMS 0.000485978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002731859 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.31699 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829782 -1.409277 0.605045 2 1 0 1.839195 -2.510733 0.597082 3 6 0 1.111704 -0.723876 1.508827 4 1 0 0.504047 -1.230850 2.274209 5 6 0 1.111969 0.724676 1.508508 6 1 0 0.504616 1.232208 2.273760 7 6 0 1.830162 1.409418 0.604318 8 1 0 1.839965 2.510866 0.595862 9 6 0 2.665558 0.760647 -0.434007 10 1 0 2.319745 1.127537 -1.440649 11 1 0 3.722256 1.127249 -0.309253 12 6 0 2.665662 -0.761266 -0.433364 13 1 0 2.320508 -1.129037 -1.439906 14 1 0 3.722333 -1.127632 -0.307662 15 6 0 -0.677102 0.674534 -1.459664 16 1 0 -0.128925 1.380162 -2.084361 17 6 0 -0.677070 -0.674540 -1.459679 18 1 0 -0.128853 -1.380126 -2.084388 19 6 0 -1.599654 1.136427 -0.374795 20 6 0 -1.599607 -1.136501 -0.374827 21 8 0 -1.943016 2.223142 0.052177 22 8 0 -1.942932 -2.223244 0.052106 23 8 0 -2.152282 -0.000058 0.249331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101525 0.000000 3 C 1.342473 2.133865 0.000000 4 H 2.139046 2.496693 1.100944 0.000000 5 C 2.425955 3.439103 1.448553 2.186309 0.000000 6 H 3.393836 4.312999 2.186309 2.463058 1.100944 7 C 2.818695 3.920168 2.425957 3.393837 1.342473 8 H 3.920167 5.021599 3.439103 4.312999 2.133864 9 C 2.546905 3.528165 2.897047 3.996576 2.487629 10 H 3.295505 4.197652 3.685988 4.760138 3.212250 11 H 3.294141 4.195506 3.680634 4.753080 3.206231 12 C 1.482196 2.192145 2.487628 3.496289 2.897042 13 H 2.121596 2.508000 3.212536 4.135764 3.686457 14 H 2.119931 2.505541 3.205938 4.127236 3.680153 15 C 3.858725 4.550591 3.737287 4.355158 3.466026 16 H 4.341706 5.118858 4.344783 5.120075 3.857226 17 C 3.329749 3.732755 3.466147 3.955558 3.737459 18 H 3.327184 3.513086 3.857570 4.406838 4.344967 19 C 4.381978 5.106075 3.789489 4.128775 3.327052 20 C 3.577047 3.828640 3.327104 3.384029 3.789931 21 O 5.266322 6.083718 4.487546 4.780754 3.701248 22 O 3.898930 3.831988 3.701478 3.451129 4.488180 23 O 4.239017 4.728246 3.572653 3.559644 3.572968 6 7 8 9 10 6 H 0.000000 7 C 2.139045 0.000000 8 H 2.496691 1.101524 0.000000 9 C 3.496290 1.482197 2.192145 0.000000 10 H 4.135515 2.121565 2.508220 1.125843 0.000000 11 H 4.127491 2.119964 2.505324 1.125420 1.801969 12 C 3.996572 2.546903 3.528163 1.521914 2.168377 13 H 4.760699 3.295913 4.198114 2.168363 2.256574 14 H 4.752504 3.293728 4.195037 2.167565 2.887335 15 C 3.955491 3.329632 3.732683 3.497536 3.030951 16 H 4.406414 3.326842 3.512637 3.304029 2.544439 17 C 4.355530 3.858650 4.550552 3.779540 3.496961 18 H 5.120453 4.341479 5.118575 3.887854 3.563482 19 C 3.384076 3.577266 3.829130 4.282144 4.061750 20 C 4.129595 4.382208 5.106484 4.668437 4.650071 21 O 3.450839 3.899216 3.832666 4.859447 4.647582 22 O 4.781881 5.266632 6.084224 5.511632 5.623741 23 O 3.560323 4.239399 4.728938 4.925160 4.911876 11 12 13 14 15 11 H 0.000000 12 C 2.167553 0.000000 13 H 2.886884 1.125839 0.000000 14 H 2.254882 1.125424 1.801969 0.000000 15 C 4.569764 3.780064 3.498417 4.891824 0.000000 16 H 4.248125 3.888602 3.565267 4.927259 1.090255 17 C 4.891215 3.497813 3.031902 4.570250 1.349074 18 H 4.926366 3.304267 2.545147 4.248782 2.216413 19 C 5.322322 4.668789 4.651286 5.783945 1.497127 20 C 5.783692 4.282143 4.062234 5.322371 2.303852 21 O 5.781602 5.512020 5.625038 6.591917 2.507267 22 O 6.591717 4.859238 4.647613 5.781438 3.504981 23 O 6.007748 4.925250 4.912633 6.007726 2.356245 16 17 18 19 20 16 H 0.000000 17 C 2.216414 0.000000 18 H 2.760289 1.090254 0.000000 19 C 2.268274 2.303853 3.379202 0.000000 20 C 3.379202 1.497126 2.268274 2.272928 0.000000 21 O 2.926830 3.504981 4.565046 1.217026 3.404037 22 O 4.565046 2.507267 2.926830 3.404037 1.217026 23 O 3.383060 2.356245 3.383060 1.409442 1.409442 21 22 23 21 O 0.000000 22 O 4.446386 0.000000 23 O 2.241714 2.241714 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1527647 0.6813203 0.5607873 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9463287907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000286 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.895183638303E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.66D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.53D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000942118 0.000003696 0.000586417 2 1 0.000083832 0.000000563 0.000052682 3 6 0.001180292 -0.000000469 0.000774310 4 1 0.000121060 0.000001123 0.000079121 5 6 0.001180776 0.000000625 0.000774654 6 1 0.000121173 -0.000001115 0.000079182 7 6 0.000942618 -0.000003610 0.000586728 8 1 0.000083934 -0.000000561 0.000052747 9 6 0.000540727 0.000003391 0.000271162 10 1 0.000013601 -0.000001824 0.000039902 11 1 0.000044007 -0.000000841 -0.000014197 12 6 0.000541636 -0.000003354 0.000271728 13 1 0.000013866 0.000001724 0.000039833 14 1 0.000044176 0.000000903 -0.000013937 15 6 -0.001318761 0.000004187 -0.000935360 16 1 -0.000147810 -0.000004242 -0.000101273 17 6 -0.001318830 -0.000004263 -0.000935413 18 1 -0.000147834 0.000004238 -0.000101283 19 6 -0.000679142 -0.000002952 -0.000408616 20 6 -0.000679131 0.000002883 -0.000408598 21 8 -0.000586092 -0.000009467 -0.000290243 22 8 -0.000585846 0.000009398 -0.000290055 23 8 -0.000390369 -0.000000033 -0.000109490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318830 RMS 0.000463484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002775168 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.57583 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839052 -1.409269 0.610838 2 1 0 1.848952 -2.510710 0.603223 3 6 0 1.123439 -0.723868 1.516525 4 1 0 0.518255 -1.230818 2.283853 5 6 0 1.123709 0.724669 1.516210 6 1 0 0.518837 1.232179 2.283413 7 6 0 1.839437 1.409410 0.610114 8 1 0 1.849734 2.510844 0.602011 9 6 0 2.670886 0.760642 -0.431351 10 1 0 2.321034 1.127483 -1.436619 11 1 0 3.728052 1.127281 -0.310822 12 6 0 2.670999 -0.761261 -0.430702 13 1 0 2.321834 -1.128994 -1.435877 14 1 0 3.728144 -1.127654 -0.309198 15 6 0 -0.690022 0.674516 -1.468912 16 1 0 -0.145581 1.380146 -2.096866 17 6 0 -0.689990 -0.674522 -1.468928 18 1 0 -0.145512 -1.380111 -2.096895 19 6 0 -1.606401 1.136417 -0.378800 20 6 0 -1.606353 -1.136492 -0.378832 21 8 0 -1.947433 2.223127 0.050003 22 8 0 -1.947346 -2.223228 0.049934 23 8 0 -2.155287 -0.000058 0.248599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101512 0.000000 3 C 1.342440 2.133845 0.000000 4 H 2.139002 2.496677 1.100925 0.000000 5 C 2.425924 3.439070 1.448538 2.186271 0.000000 6 H 3.393777 4.312942 2.186271 2.462997 1.100926 7 C 2.818679 3.920138 2.425925 3.393778 1.342440 8 H 3.920137 5.021554 3.439071 4.312942 2.133845 9 C 2.546884 3.528125 2.896996 3.996506 2.487577 10 H 3.295375 4.197650 3.685485 4.759570 3.211704 11 H 3.294217 4.195411 3.681028 4.753501 3.206672 12 C 1.482179 2.192107 2.487576 3.496226 2.896992 13 H 2.121479 2.508123 3.212002 4.135173 3.685972 14 H 2.120010 2.505338 3.206369 4.127704 3.680530 15 C 3.881202 4.570098 3.762573 4.378752 3.493292 16 H 4.364775 5.138814 4.369655 5.142812 3.885237 17 C 3.355791 3.756544 3.493407 3.981543 3.762751 18 H 3.357254 3.542143 3.885575 4.433263 4.369846 19 C 4.396708 5.119118 3.808535 4.148214 3.348745 20 C 3.595089 3.846042 3.348791 3.407748 3.808982 21 O 5.276959 6.093258 4.501746 4.795772 3.718474 22 O 3.913305 3.847162 3.718695 3.471953 4.502382 23 O 4.251097 4.739521 3.589091 3.578387 3.589412 6 7 8 9 10 6 H 0.000000 7 C 2.139001 0.000000 8 H 2.496675 1.101512 0.000000 9 C 3.496227 1.482179 2.192107 0.000000 10 H 4.134914 2.121447 2.508351 1.125848 0.000000 11 H 4.127968 2.120044 2.505112 1.125412 1.801976 12 C 3.996502 2.546882 3.528122 1.521904 2.168341 13 H 4.760153 3.295798 4.198129 2.168326 2.256478 14 H 4.752904 3.293789 4.194925 2.167575 2.887331 15 C 3.981491 3.355679 3.756485 3.518473 3.045108 16 H 4.432854 3.356918 3.541708 3.330197 2.565922 17 C 4.379136 3.881133 4.570071 3.798914 3.509207 18 H 5.143201 4.364556 5.138544 3.910110 3.578805 19 C 3.407812 3.595312 3.846545 4.294083 4.067408 20 C 4.149046 4.396942 5.119536 4.679385 4.654983 21 O 3.471683 3.913597 3.847853 4.868206 4.650838 22 O 4.796908 5.277271 6.093772 5.519347 5.626383 23 O 3.579080 4.251483 4.740224 4.932843 4.914139 11 12 13 14 15 11 H 0.000000 12 C 2.167562 0.000000 13 H 2.886863 1.125843 0.000000 14 H 2.254936 1.125416 1.801975 0.000000 15 C 4.589722 3.799447 3.510700 4.910493 0.000000 16 H 4.273047 3.910864 3.580619 4.948795 1.090255 17 C 4.909868 3.518762 3.046100 4.590230 1.349038 18 H 4.947886 3.330452 2.566671 4.273734 2.216381 19 C 5.334894 4.679746 4.656236 5.795535 1.497147 20 C 5.795272 4.294093 4.067930 5.334959 2.303842 21 O 5.791563 5.519743 5.627717 6.600676 2.507266 22 O 6.600470 4.868005 4.650901 5.791412 3.504951 23 O 6.016438 4.932942 4.914933 6.016425 2.356246 16 17 18 19 20 16 H 0.000000 17 C 2.216382 0.000000 18 H 2.760257 1.090255 0.000000 19 C 2.268292 2.303842 3.379196 0.000000 20 C 3.379196 1.497146 2.268292 2.272909 0.000000 21 O 2.926830 3.504951 4.565021 1.217010 3.404008 22 O 4.565021 2.507265 2.926829 3.404008 1.217010 23 O 3.383059 2.356246 3.383059 1.409426 1.409425 21 22 23 21 O 0.000000 22 O 4.446355 0.000000 23 O 2.241694 2.241694 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501516 0.6762070 0.5579374 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.3999463002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000290 0.000000 0.000134 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.898102073764E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.45D-08 Max=7.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892730 0.000004336 0.000553465 2 1 0.000078578 0.000000520 0.000048983 3 6 0.001139239 -0.000000980 0.000745924 4 1 0.000117447 0.000001142 0.000076228 5 6 0.001139767 0.000001120 0.000746302 6 1 0.000117571 -0.000001139 0.000076294 7 6 0.000893265 -0.000004253 0.000553811 8 1 0.000078686 -0.000000519 0.000049055 9 6 0.000509941 0.000003335 0.000254484 10 1 0.000013143 -0.000001641 0.000037791 11 1 0.000041220 -0.000000909 -0.000013413 12 6 0.000510964 -0.000003272 0.000255130 13 1 0.000013440 0.000001526 0.000037716 14 1 0.000041409 0.000000985 -0.000013121 15 6 -0.001247190 0.000004032 -0.000875944 16 1 -0.000139728 -0.000004065 -0.000094406 17 6 -0.001247255 -0.000004121 -0.000875985 18 1 -0.000139751 0.000004059 -0.000094416 19 6 -0.000647717 -0.000003113 -0.000388924 20 6 -0.000647716 0.000003050 -0.000388901 21 8 -0.000570999 -0.000008198 -0.000288963 22 8 -0.000570802 0.000008135 -0.000288780 23 8 -0.000376243 -0.000000033 -0.000112329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247255 RMS 0.000441506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002826269 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 9.83467 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848289 -1.409258 0.616578 2 1 0 1.858574 -2.510686 0.609225 3 6 0 1.135325 -0.723860 1.524310 4 1 0 0.532694 -1.230790 2.293631 5 6 0 1.135601 0.724662 1.523999 6 1 0 0.533291 1.232153 2.293202 7 6 0 1.848680 1.409401 0.615859 8 1 0 1.859370 2.510821 0.608023 9 6 0 2.676173 0.760638 -0.428731 10 1 0 2.322353 1.127441 -1.432624 11 1 0 3.733793 1.127304 -0.312382 12 6 0 2.676298 -0.761256 -0.428075 13 1 0 2.323196 -1.128966 -1.431883 14 1 0 3.733901 -1.127664 -0.310719 15 6 0 -0.702857 0.674499 -1.478012 16 1 0 -0.162114 1.380137 -2.109143 17 6 0 -0.702826 -0.674506 -1.478029 18 1 0 -0.162047 -1.380104 -2.109173 19 6 0 -1.613163 1.136408 -0.382803 20 6 0 -1.613115 -1.136483 -0.382835 21 8 0 -1.951952 2.223115 0.047734 22 8 0 -1.951864 -2.223218 0.047666 23 8 0 -2.158334 -0.000058 0.247808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101500 0.000000 3 C 1.342411 2.133827 0.000000 4 H 2.138959 2.496660 1.100907 0.000000 5 C 2.425893 3.439038 1.448522 2.186236 0.000000 6 H 3.393721 4.312887 2.186235 2.462943 1.100907 7 C 2.818659 3.920105 2.425894 3.393722 1.342411 8 H 3.920104 5.021507 3.439038 4.312887 2.133826 9 C 2.546863 3.528085 2.896949 3.996441 2.487531 10 H 3.295271 4.197643 3.685079 4.759108 3.211266 11 H 3.294274 4.195328 3.681342 4.753835 3.207026 12 C 1.482163 2.192070 2.487530 3.496167 2.896946 13 H 2.121390 2.508216 3.211577 4.134697 3.685588 14 H 2.120072 2.505175 3.206710 4.128074 3.680824 15 C 3.903550 4.589433 3.787909 4.402500 3.520584 16 H 4.387711 5.158606 4.394557 5.165667 3.913238 17 C 3.381631 3.780074 3.520692 4.007665 3.788094 18 H 3.387037 3.570828 3.913570 4.459781 4.394755 19 C 4.411443 5.132092 3.827774 4.167928 3.370627 20 C 3.613109 3.863320 3.370665 3.431743 3.828227 21 O 5.287679 6.102807 4.516217 4.811131 3.736000 22 O 3.927767 3.862308 3.736212 3.493179 4.516857 23 O 4.263199 4.750729 3.605764 3.597461 3.606091 6 7 8 9 10 6 H 0.000000 7 C 2.138959 0.000000 8 H 2.496659 1.101500 0.000000 9 C 3.496168 1.482163 2.192070 0.000000 10 H 4.134427 2.121356 2.508453 1.125848 0.000000 11 H 4.128350 2.120108 2.504940 1.125407 1.801972 12 C 3.996437 2.546861 3.528082 1.521894 2.168311 13 H 4.759716 3.295712 4.198142 2.168296 2.256407 14 H 4.753214 3.293828 4.194821 2.167579 2.887323 15 C 4.007630 3.381526 3.780030 3.539245 3.059267 16 H 4.459387 3.386707 3.570411 3.356105 2.587298 17 C 4.402898 3.903488 4.589420 3.818154 3.521475 18 H 5.166071 4.387501 5.158351 3.932194 3.594126 19 C 3.431826 3.613338 3.863837 4.306009 4.073143 20 C 4.168773 4.411683 5.132522 4.690327 4.659970 21 O 3.492931 3.928066 3.863013 4.877028 4.654207 22 O 4.812277 5.287996 6.103329 5.527122 5.629130 23 O 3.598170 4.263590 4.751444 4.940529 4.916468 11 12 13 14 15 11 H 0.000000 12 C 2.167565 0.000000 13 H 2.886836 1.125843 0.000000 14 H 2.254968 1.125411 1.801971 0.000000 15 C 4.609511 3.818698 3.523011 4.929015 0.000000 16 H 4.297716 3.932956 3.595976 4.970144 1.090255 17 C 4.928371 3.539550 3.060306 4.610045 1.349005 18 H 4.969217 3.356377 2.588093 4.298439 2.216356 19 C 5.347427 4.690699 4.661267 5.807091 1.497164 20 C 5.806817 4.306032 4.073709 5.347510 2.303831 21 O 5.801567 5.527528 5.630506 6.609473 2.507260 22 O 6.609260 4.876838 4.654309 5.801431 3.504921 23 O 6.025107 4.940639 4.917307 6.025104 2.356246 16 17 18 19 20 16 H 0.000000 17 C 2.216356 0.000000 18 H 2.760242 1.090255 0.000000 19 C 2.268303 2.303832 3.379190 0.000000 20 C 3.379190 1.497164 2.268303 2.272891 0.000000 21 O 2.926816 3.504922 4.564997 1.216994 3.403983 22 O 4.564997 2.507259 2.926815 3.403984 1.216994 23 O 3.383054 2.356246 3.383053 1.409410 1.409409 21 22 23 21 O 0.000000 22 O 4.446333 0.000000 23 O 2.241679 2.241679 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1475896 0.6711302 0.5550792 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8568222824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000293 0.000000 0.000138 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.900878238285E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.38D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000845969 0.000004862 0.000521942 2 1 0.000073745 0.000000492 0.000045583 3 6 0.001096604 -0.000001449 0.000715495 4 1 0.000113529 0.000001157 0.000073068 5 6 0.001097179 0.000001574 0.000715917 6 1 0.000113667 -0.000001158 0.000073141 7 6 0.000846532 -0.000004783 0.000522314 8 1 0.000073862 -0.000000491 0.000045662 9 6 0.000481662 0.000003285 0.000239011 10 1 0.000012759 -0.000001488 0.000035809 11 1 0.000038647 -0.000000960 -0.000012641 12 6 0.000482804 -0.000003198 0.000239742 13 1 0.000013088 0.000001357 0.000035726 14 1 0.000038860 0.000001051 -0.000012316 15 6 -0.001178025 0.000003869 -0.000818911 16 1 -0.000131879 -0.000003893 -0.000087843 17 6 -0.001178102 -0.000003967 -0.000818955 18 1 -0.000131903 0.000003885 -0.000087852 19 6 -0.000617360 -0.000003239 -0.000369487 20 6 -0.000617374 0.000003177 -0.000369459 21 8 -0.000555576 -0.000007103 -0.000285779 22 8 -0.000555417 0.000007042 -0.000285609 23 8 -0.000363270 -0.000000025 -0.000114557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178102 RMS 0.000420042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002884547 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.09351 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857508 -1.409247 0.622269 2 1 0 1.868087 -2.510662 0.615105 3 6 0 1.147348 -0.723852 1.532159 4 1 0 0.547336 -1.230765 2.303510 5 6 0 1.147631 0.724655 1.531853 6 1 0 0.547951 1.232129 2.303094 7 6 0 1.857905 1.409390 0.621555 8 1 0 1.868899 2.510797 0.613914 9 6 0 2.681436 0.760633 -0.426143 10 1 0 2.323712 1.127409 -1.428658 11 1 0 3.739493 1.127319 -0.313929 12 6 0 2.681575 -0.761251 -0.425478 13 1 0 2.324605 -1.128949 -1.427918 14 1 0 3.739621 -1.127662 -0.312221 15 6 0 -0.715609 0.674483 -1.486962 16 1 0 -0.178520 1.380135 -2.121190 17 6 0 -0.715579 -0.674492 -1.486979 18 1 0 -0.178455 -1.380104 -2.121221 19 6 0 -1.619946 1.136399 -0.386801 20 6 0 -1.619899 -1.136475 -0.386833 21 8 0 -1.956576 2.223108 0.045378 22 8 0 -1.956487 -2.223211 0.045312 23 8 0 -2.161434 -0.000058 0.246956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101489 0.000000 3 C 1.342384 2.133810 0.000000 4 H 2.138919 2.496644 1.100889 0.000000 5 C 2.425862 3.439006 1.448507 2.186202 0.000000 6 H 3.393667 4.312835 2.186202 2.462895 1.100889 7 C 2.818637 3.920070 2.425863 3.393668 1.342383 8 H 3.920070 5.021459 3.439006 4.312836 2.133809 9 C 2.546842 3.528045 2.896907 3.996381 2.487489 10 H 3.295189 4.197632 3.684757 4.758736 3.210919 11 H 3.294313 4.195255 3.681588 4.754095 3.207304 12 C 1.482147 2.192034 2.487488 3.496112 2.896904 13 H 2.121324 2.508282 3.211245 4.134321 3.685290 14 H 2.120120 2.505047 3.206974 4.128360 3.681046 15 C 3.925776 4.608614 3.813272 4.426362 3.547876 16 H 4.410513 5.178244 4.419462 5.188606 3.941199 17 C 3.407282 3.803368 3.547976 4.033882 3.813465 18 H 3.416539 3.599164 3.941524 4.486349 4.419669 19 C 4.426197 5.145021 3.847188 4.187882 3.392676 20 C 3.631122 3.880504 3.392704 3.455972 3.847646 21 O 5.298494 6.112381 4.530941 4.826797 3.753807 22 O 3.942331 3.877455 3.754009 3.514760 4.531586 23 O 4.275344 4.761901 3.622659 3.616834 3.622994 6 7 8 9 10 6 H 0.000000 7 C 2.138919 0.000000 8 H 2.496642 1.101488 0.000000 9 C 3.496112 1.482148 2.192034 0.000000 10 H 4.134037 2.121288 2.508529 1.125845 0.000000 11 H 4.128648 2.120158 2.504801 1.125404 1.801959 12 C 3.996376 2.546841 3.528042 1.521884 2.168288 13 H 4.759374 3.295651 4.198155 2.168272 2.256358 14 H 4.753445 3.293847 4.194724 2.167577 2.887312 15 C 4.033866 3.407185 3.803342 3.559870 3.073437 16 H 4.485972 3.416216 3.598766 3.381762 2.608569 17 C 4.426778 3.925723 4.608617 3.837274 3.533771 18 H 5.189026 4.410313 5.178005 3.954115 3.609446 19 C 3.456078 3.631357 3.881036 4.317944 4.078968 20 C 4.188742 4.426442 5.145464 4.701281 4.665043 21 O 3.514537 3.942636 3.878176 4.885931 4.657703 22 O 4.827956 5.298814 6.112914 5.534973 5.631992 23 O 3.617562 4.275740 4.762629 4.948243 4.918882 11 12 13 14 15 11 H 0.000000 12 C 2.167563 0.000000 13 H 2.886802 1.125839 0.000000 14 H 2.254981 1.125409 1.801958 0.000000 15 C 4.629147 3.837830 3.535358 4.947405 0.000000 16 H 4.322144 3.954885 3.611338 4.991317 1.090254 17 C 4.946740 3.560192 3.074531 4.629712 1.348975 18 H 4.990370 3.382055 2.609418 4.322908 2.216336 19 C 5.359942 4.701665 4.666391 5.818633 1.497179 20 C 5.818347 4.317981 4.079586 5.360046 2.303821 21 O 5.811631 5.535391 5.633418 6.618322 2.507250 22 O 6.618103 4.885754 4.657850 5.811514 3.504893 23 O 6.033781 4.948365 4.919771 6.033789 2.356245 16 17 18 19 20 16 H 0.000000 17 C 2.216337 0.000000 18 H 2.760239 1.090254 0.000000 19 C 2.268308 2.303822 3.379185 0.000000 20 C 3.379185 1.497178 2.268307 2.272873 0.000000 21 O 2.926791 3.504893 4.564976 1.216978 3.403962 22 O 4.564975 2.507249 2.926789 3.403962 1.216979 23 O 3.383046 2.356244 3.383045 1.409394 1.409394 21 22 23 21 O 0.000000 22 O 4.446319 0.000000 23 O 2.241667 2.241667 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1450826 0.6660882 0.5522112 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3168776779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000298 0.000000 0.000142 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.903515594349E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.32D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.27D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=1.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801582 0.000005286 0.000491716 2 1 0.000069282 0.000000474 0.000042441 3 6 0.001052729 -0.000001869 0.000683480 4 1 0.000109357 0.000001169 0.000069703 5 6 0.001053358 0.000001979 0.000683945 6 1 0.000109508 -0.000001173 0.000069782 7 6 0.000802175 -0.000005213 0.000492115 8 1 0.000069407 -0.000000473 0.000042529 9 6 0.000455733 0.000003238 0.000224684 10 1 0.000012458 -0.000001360 0.000033940 11 1 0.000036279 -0.000000994 -0.000011863 12 6 0.000457006 -0.000003126 0.000225505 13 1 0.000012823 0.000001212 0.000033849 14 1 0.000036518 0.000001101 -0.000011500 15 6 -0.001111318 0.000003698 -0.000764293 16 1 -0.000124280 -0.000003727 -0.000081587 17 6 -0.001111396 -0.000003805 -0.000764332 18 1 -0.000124305 0.000003718 -0.000081595 19 6 -0.000588049 -0.000003326 -0.000350344 20 6 -0.000588069 0.000003261 -0.000350329 21 8 -0.000539801 -0.000006165 -0.000280910 22 8 -0.000539689 0.000006114 -0.000280743 23 8 -0.000351308 -0.000000019 -0.000116193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111396 RMS 0.000399102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002949433 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.35235 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866717 -1.409234 0.627913 2 1 0 1.877513 -2.510637 0.620874 3 6 0 1.159493 -0.723843 1.540053 4 1 0 0.562152 -1.230743 2.313458 5 6 0 1.159784 0.724649 1.539753 6 1 0 0.562787 1.232108 2.313056 7 6 0 1.867121 1.409379 0.627204 8 1 0 1.878343 2.510773 0.619697 9 6 0 2.686691 0.760629 -0.423580 10 1 0 2.325124 1.127385 -1.424715 11 1 0 3.745169 1.127326 -0.315458 12 6 0 2.686846 -0.761246 -0.422905 13 1 0 2.326076 -1.128944 -1.423976 14 1 0 3.745319 -1.127650 -0.313696 15 6 0 -0.728281 0.674469 -1.495762 16 1 0 -0.194797 1.380139 -2.133005 17 6 0 -0.728252 -0.674479 -1.495780 18 1 0 -0.194736 -1.380109 -2.133038 19 6 0 -1.626755 1.136390 -0.390794 20 6 0 -1.626708 -1.136467 -0.390825 21 8 0 -1.961307 2.223104 0.042943 22 8 0 -1.961218 -2.223208 0.042878 23 8 0 -2.164596 -0.000059 0.246043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101478 0.000000 3 C 1.342359 2.133793 0.000000 4 H 2.138881 2.496627 1.100872 0.000000 5 C 2.425832 3.438974 1.448492 2.186171 0.000000 6 H 3.393617 4.312787 2.186170 2.462852 1.100872 7 C 2.818613 3.920034 2.425833 3.393618 1.342359 8 H 3.920033 5.021410 3.438975 4.312787 2.133793 9 C 2.546821 3.528006 2.896869 3.996324 2.487452 10 H 3.295126 4.197617 3.684507 4.758443 3.210652 11 H 3.294339 4.195191 3.681776 4.754292 3.207518 12 C 1.482133 2.191999 2.487451 3.496060 2.896865 13 H 2.121278 2.508325 3.210996 4.134030 3.685069 14 H 2.120156 2.504949 3.207171 4.128574 3.681206 15 C 3.947890 4.627657 3.838638 4.450305 3.575144 16 H 4.433183 5.197735 4.444345 5.211594 3.969094 17 C 3.432754 3.826449 3.575234 4.060156 3.838840 18 H 3.445764 3.627167 3.969411 4.512928 4.444561 19 C 4.440981 5.157923 3.866758 4.208042 3.414870 20 C 3.649144 3.897621 3.414889 3.480395 3.867224 21 O 5.309411 6.121997 4.545903 4.842742 3.771872 22 O 3.957007 3.892628 3.772063 3.536653 4.546552 23 O 4.287551 4.773065 3.639766 3.636474 3.640108 6 7 8 9 10 6 H 0.000000 7 C 2.138880 0.000000 8 H 2.496625 1.101477 0.000000 9 C 3.496061 1.482133 2.191999 0.000000 10 H 4.133731 2.121240 2.508585 1.125839 0.000000 11 H 4.128877 2.120196 2.504692 1.125404 1.801938 12 C 3.996320 2.546820 3.528004 1.521875 2.168270 13 H 4.759114 3.295613 4.198167 2.168253 2.256329 14 H 4.753609 3.293848 4.194633 2.167571 2.887299 15 C 4.060162 3.432665 3.826443 3.580367 3.087630 16 H 4.512572 3.445449 3.626791 3.407184 2.629746 17 C 4.450740 3.947845 4.627678 3.856291 3.546106 18 H 5.212032 4.432994 5.197516 3.975880 3.624767 19 C 3.480526 3.649385 3.898170 4.329906 4.084902 20 C 4.208921 4.441234 5.158381 4.712267 4.670217 21 O 3.536458 3.957319 3.893367 4.894933 4.661343 22 O 4.843915 5.309736 6.122542 5.542916 5.634982 23 O 3.637224 4.287953 4.773809 4.956010 4.921397 11 12 13 14 15 11 H 0.000000 12 C 2.167556 0.000000 13 H 2.886762 1.125833 0.000000 14 H 2.254977 1.125408 1.801936 0.000000 15 C 4.648650 3.856863 3.547752 4.965683 0.000000 16 H 4.346346 3.976662 3.626709 5.012325 1.090253 17 C 4.964993 3.580710 3.088788 4.649250 1.348948 18 H 5.011355 3.407500 2.630655 4.347157 2.216321 19 C 5.372460 4.712665 4.671625 5.830180 1.497192 20 C 5.829880 4.329962 4.085580 5.372588 2.303811 21 O 5.821774 5.543346 5.636465 6.627241 2.507238 22 O 6.627015 4.894771 4.661541 5.821679 3.504865 23 O 6.042484 4.956147 4.922346 6.042505 2.356242 16 17 18 19 20 16 H 0.000000 17 C 2.216322 0.000000 18 H 2.760247 1.090253 0.000000 19 C 2.268307 2.303812 3.379181 0.000000 20 C 3.379181 1.497191 2.268306 2.272857 0.000000 21 O 2.926756 3.504865 4.564955 1.216964 3.403943 22 O 4.564955 2.507237 2.926754 3.403944 1.216964 23 O 3.383035 2.356242 3.383034 1.409379 1.409379 21 22 23 21 O 0.000000 22 O 4.446312 0.000000 23 O 2.241658 2.241658 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1426344 0.6610792 0.5493317 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7800162462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000303 0.000000 0.000146 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.906017705967E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.25D-08 Max=7.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759367 0.000005619 0.000462701 2 1 0.000065145 0.000000462 0.000039529 3 6 0.001007948 -0.000002241 0.000650295 4 1 0.000104978 0.000001173 0.000066187 5 6 0.001008624 0.000002336 0.000650801 6 1 0.000105144 -0.000001182 0.000066271 7 6 0.000759999 -0.000005551 0.000463133 8 1 0.000065278 -0.000000461 0.000039622 9 6 0.000432003 0.000003189 0.000211444 10 1 0.000012248 -0.000001254 0.000032170 11 1 0.000034109 -0.000001014 -0.000011065 12 6 0.000433415 -0.000003053 0.000212362 13 1 0.000012652 0.000001088 0.000032069 14 1 0.000034377 0.000001135 -0.000010664 15 6 -0.001047109 0.000003525 -0.000712106 16 1 -0.000116943 -0.000003566 -0.000075636 17 6 -0.001047196 -0.000003637 -0.000712147 18 1 -0.000116970 0.000003557 -0.000075644 19 6 -0.000559751 -0.000003371 -0.000331577 20 6 -0.000559800 0.000003313 -0.000331557 21 8 -0.000523690 -0.000005372 -0.000274552 22 8 -0.000523612 0.000005326 -0.000274396 23 8 -0.000340216 -0.000000018 -0.000117239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047196 RMS 0.000378704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 37 Maximum DWI gradient std dev = 0.003020352 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.61119 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875929 -1.409221 0.633510 2 1 0 1.886874 -2.510612 0.626543 3 6 0 1.171746 -0.723836 1.547971 4 1 0 0.577115 -1.230724 2.323444 5 6 0 1.172046 0.724642 1.547678 6 1 0 0.577773 1.232090 2.323059 7 6 0 1.876340 1.409367 0.632808 8 1 0 1.887723 2.510749 0.625381 9 6 0 2.691955 0.760624 -0.421035 10 1 0 2.326607 1.127367 -1.420791 11 1 0 3.750838 1.127329 -0.316960 12 6 0 2.692129 -0.761241 -0.420348 13 1 0 2.327628 -1.128949 -1.420052 14 1 0 3.751014 -1.127629 -0.315137 15 6 0 -0.740873 0.674456 -1.504412 16 1 0 -0.210945 1.380146 -2.144589 17 6 0 -0.740846 -0.674467 -1.504430 18 1 0 -0.210887 -1.380119 -2.144624 19 6 0 -1.633594 1.136382 -0.394777 20 6 0 -1.633548 -1.136459 -0.394808 21 8 0 -1.966148 2.223103 0.040437 22 8 0 -1.966057 -2.223207 0.040374 23 8 0 -2.167830 -0.000059 0.245070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101467 0.000000 3 C 1.342336 2.133778 0.000000 4 H 2.138845 2.496609 1.100855 0.000000 5 C 2.425804 3.438944 1.448477 2.186141 0.000000 6 H 3.393569 4.312741 2.186141 2.462815 1.100855 7 C 2.818588 3.919997 2.425805 3.393570 1.342336 8 H 3.919997 5.021361 3.438944 4.312741 2.133777 9 C 2.546801 3.527968 2.896833 3.996272 2.487418 10 H 3.295079 4.197598 3.684319 4.758216 3.210453 11 H 3.294353 4.195137 3.681914 4.754437 3.207678 12 C 1.482119 2.191965 2.487417 3.496011 2.896830 13 H 2.121251 2.508348 3.210817 4.133814 3.684914 14 H 2.120181 2.504879 3.207310 4.128725 3.681312 15 C 3.969896 4.646578 3.863985 4.474292 3.602365 16 H 4.455721 5.217089 4.469181 5.234597 3.996897 17 C 3.458058 3.849336 3.602444 4.086449 3.864198 18 H 3.474720 3.654857 3.997204 4.539482 4.469408 19 C 4.455808 5.170818 3.886466 4.228375 3.437190 20 C 3.667188 3.914694 3.437198 3.504970 3.886941 21 O 5.320439 6.131668 4.561084 4.858933 3.790174 22 O 3.971806 3.907848 3.790353 3.558814 4.561740 23 O 4.299838 4.784247 3.657072 3.656351 3.657424 6 7 8 9 10 6 H 0.000000 7 C 2.138844 0.000000 8 H 2.496608 1.101467 0.000000 9 C 3.496012 1.482120 2.191965 0.000000 10 H 4.133498 2.121210 2.508622 1.125830 0.000000 11 H 4.129045 2.120223 2.504606 1.125405 1.801909 12 C 3.996267 2.546799 3.527965 1.521866 2.168256 13 H 4.758926 3.295594 4.198180 2.168238 2.256316 14 H 4.753715 3.293834 4.194546 2.167561 2.887285 15 C 4.086480 3.457978 3.849352 3.600756 3.101863 16 H 4.539149 3.474413 3.654505 3.432386 2.650840 17 C 4.474750 3.969863 4.646620 3.875223 3.558492 18 H 5.235056 4.455544 5.216891 3.997503 3.640095 19 C 3.505130 3.667437 3.915263 4.341919 4.090963 20 C 4.229276 4.456068 5.171293 4.723303 4.675508 21 O 3.558652 3.972126 3.908609 4.904052 4.665144 22 O 4.860124 5.320770 6.132227 5.550967 5.638113 23 O 3.657125 4.300248 4.785009 4.963854 4.924038 11 12 13 14 15 11 H 0.000000 12 C 2.167545 0.000000 13 H 2.886716 1.125823 0.000000 14 H 2.254959 1.125410 1.801907 0.000000 15 C 4.668041 3.875813 3.560209 4.983868 0.000000 16 H 4.370339 3.998298 3.642096 5.033185 1.090252 17 C 4.983149 3.601122 3.103096 4.668680 1.348923 18 H 5.032187 3.432730 2.651820 4.371205 2.216311 19 C 5.385002 4.723718 4.676986 5.841754 1.497203 20 C 5.841439 4.341995 4.091711 5.385158 2.303802 21 O 5.832013 5.551412 5.639662 6.636247 2.507223 22 O 6.636013 4.903907 4.665402 5.831945 3.504838 23 O 6.051240 4.964008 4.925055 6.051277 2.356240 16 17 18 19 20 16 H 0.000000 17 C 2.216311 0.000000 18 H 2.760265 1.090252 0.000000 19 C 2.268302 2.303802 3.379177 0.000000 20 C 3.379177 1.497203 2.268301 2.272841 0.000000 21 O 2.926713 3.504839 4.564936 1.216950 3.403928 22 O 4.564936 2.507221 2.926711 3.403928 1.216950 23 O 3.383022 2.356239 3.383021 1.409365 1.409364 21 22 23 21 O 0.000000 22 O 4.446311 0.000000 23 O 2.241651 2.241652 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1402483 0.6561013 0.5464395 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2461291611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000309 0.000000 0.000150 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.908388281548E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.19D-08 Max=7.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000719172 0.000005864 0.000434835 2 1 0.000061291 0.000000454 0.000036812 3 6 0.000962571 -0.000002556 0.000616329 4 1 0.000100435 0.000001171 0.000062567 5 6 0.000963302 0.000002635 0.000616879 6 1 0.000100617 -0.000001185 0.000062657 7 6 0.000719842 -0.000005802 0.000435296 8 1 0.000061434 -0.000000453 0.000036913 9 6 0.000410327 0.000003137 0.000199231 10 1 0.000012132 -0.000001164 0.000030487 11 1 0.000032129 -0.000001021 -0.000010241 12 6 0.000411896 -0.000002975 0.000200256 13 1 0.000012574 0.000000976 0.000030375 14 1 0.000032429 0.000001158 -0.000009798 15 6 -0.000985453 0.000003351 -0.000662374 16 1 -0.000109885 -0.000003411 -0.000069993 17 6 -0.000985553 -0.000003470 -0.000662420 18 1 -0.000109914 0.000003401 -0.000070002 19 6 -0.000532480 -0.000003393 -0.000313209 20 6 -0.000532534 0.000003337 -0.000313193 21 8 -0.000507244 -0.000004697 -0.000266925 22 8 -0.000507215 0.000004658 -0.000266777 23 8 -0.000329873 -0.000000015 -0.000117705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985553 RMS 0.000358874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 35 Maximum DWI gradient std dev = 0.003094021 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 10.87003 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885151 -1.409207 0.639061 2 1 0 1.896188 -2.510587 0.632120 3 6 0 1.184094 -0.723828 1.555894 4 1 0 0.592197 -1.230707 2.333438 5 6 0 1.184404 0.724635 1.555608 6 1 0 0.592882 1.232074 2.333072 7 6 0 1.885571 1.409354 0.638366 8 1 0 1.897059 2.510726 0.630975 9 6 0 2.697247 0.760621 -0.418502 10 1 0 2.328180 1.127355 -1.416881 11 1 0 3.756516 1.127328 -0.318425 12 6 0 2.697442 -0.761237 -0.417800 13 1 0 2.329281 -1.128963 -1.416142 14 1 0 3.756722 -1.127599 -0.316529 15 6 0 -0.753391 0.674444 -1.512912 16 1 0 -0.226964 1.380158 -2.155942 17 6 0 -0.753365 -0.674456 -1.512931 18 1 0 -0.226910 -1.380133 -2.155979 19 6 0 -1.640469 1.136374 -0.398749 20 6 0 -1.640423 -1.136452 -0.398781 21 8 0 -1.971098 2.223105 0.037868 22 8 0 -1.971008 -2.223209 0.037805 23 8 0 -2.171145 -0.000059 0.244036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101457 0.000000 3 C 1.342315 2.133763 0.000000 4 H 2.138809 2.496591 1.100838 0.000000 5 C 2.425776 3.438914 1.448463 2.186114 0.000000 6 H 3.393523 4.312697 2.186113 2.462782 1.100838 7 C 2.818561 3.919960 2.425777 3.393525 1.342315 8 H 3.919959 5.021313 3.438914 4.312698 2.133763 9 C 2.546781 3.527931 2.896801 3.996222 2.487387 10 H 3.295045 4.197576 3.684183 4.758045 3.210311 11 H 3.294358 4.195090 3.682011 4.754537 3.207791 12 C 1.482106 2.191932 2.487386 3.495965 2.896798 13 H 2.121238 2.508353 3.210699 4.133663 3.684816 14 H 2.120197 2.504831 3.207400 4.128823 3.681371 15 C 3.991804 4.665389 3.889291 4.498291 3.629516 16 H 4.478128 5.236312 4.493948 5.257583 4.024584 17 C 3.483202 3.872047 3.629583 4.112725 3.889516 18 H 3.503412 3.682250 4.024882 4.565975 4.494189 19 C 4.470686 5.183721 3.906295 4.248850 3.459617 20 C 3.685267 3.931745 3.459612 3.529660 3.906780 21 O 5.331584 6.141406 4.576468 4.875340 3.808693 22 O 3.986737 3.923136 3.808859 3.581202 4.577131 23 O 4.312225 4.795472 3.674567 3.676432 3.674930 6 7 8 9 10 6 H 0.000000 7 C 2.138809 0.000000 8 H 2.496590 1.101456 0.000000 9 C 3.495966 1.482107 2.191933 0.000000 10 H 4.133325 2.121195 2.508644 1.125818 0.000000 11 H 4.129163 2.120241 2.504542 1.125407 1.801874 12 C 3.996218 2.546779 3.527928 1.521857 2.168247 13 H 4.758801 3.295593 4.198195 2.168228 2.256319 14 H 4.753770 3.293807 4.194463 2.167547 2.887270 15 C 4.112785 3.483132 3.872089 3.621058 3.116156 16 H 4.565668 3.503115 3.681924 3.457388 2.671868 17 C 4.498775 3.991782 4.665455 3.894090 3.570948 18 H 5.258066 4.477965 5.236138 4.018998 3.655440 19 C 3.529853 3.685524 3.932338 4.354005 4.097176 20 C 4.249775 4.470955 5.184215 4.734412 4.680937 21 O 3.581075 3.987065 3.923919 4.913306 4.669128 22 O 4.876552 5.331922 6.141981 5.559142 5.641401 23 O 3.677236 4.312642 4.796253 4.971803 4.926828 11 12 13 14 15 11 H 0.000000 12 C 2.167531 0.000000 13 H 2.886665 1.125812 0.000000 14 H 2.254928 1.125412 1.801872 0.000000 15 C 4.687341 3.894701 3.572745 5.001981 0.000000 16 H 4.394144 4.019808 3.657510 5.053914 1.090250 17 C 5.001230 3.621451 3.117475 4.688028 1.348901 18 H 5.052885 3.457763 2.672930 4.395074 2.216304 19 C 5.397590 4.734845 4.682495 5.853376 1.497213 20 C 5.853043 4.354104 4.098004 5.397780 2.303793 21 O 5.842365 5.559603 5.643028 6.645355 2.507205 22 O 6.645113 4.913182 4.669456 5.842329 3.504813 23 O 6.060076 4.971977 4.927925 6.060131 2.356236 16 17 18 19 20 16 H 0.000000 17 C 2.216304 0.000000 18 H 2.760291 1.090250 0.000000 19 C 2.268293 2.303793 3.379174 0.000000 20 C 3.379174 1.497212 2.268292 2.272827 0.000000 21 O 2.926664 3.504813 4.564918 1.216936 3.403914 22 O 4.564918 2.507204 2.926661 3.403915 1.216936 23 O 3.383007 2.356236 3.383006 1.409351 1.409351 21 22 23 21 O 0.000000 22 O 4.446314 0.000000 23 O 2.241647 2.241647 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379274 0.6511530 0.5435331 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7150979988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000315 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.910631200911E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.13D-08 Max=7.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680866 0.000006028 0.000408077 2 1 0.000057696 0.000000446 0.000034275 3 6 0.000916888 -0.000002819 0.000581929 4 1 0.000095771 0.000001163 0.000058891 5 6 0.000917683 0.000002883 0.000582526 6 1 0.000095972 -0.000001182 0.000058989 7 6 0.000681576 -0.000005972 0.000408563 8 1 0.000057849 -0.000000446 0.000034385 9 6 0.000390571 0.000003076 0.000187985 10 1 0.000012105 -0.000001089 0.000028881 11 1 0.000030332 -0.000001014 -0.000009385 12 6 0.000392307 -0.000002890 0.000189126 13 1 0.000012591 0.000000877 0.000028756 14 1 0.000030668 0.000001169 -0.000008896 15 6 -0.000926406 0.000003180 -0.000615114 16 1 -0.000103114 -0.000003264 -0.000064659 17 6 -0.000926518 -0.000003305 -0.000615161 18 1 -0.000103146 0.000003254 -0.000064668 19 6 -0.000506201 -0.000003379 -0.000295309 20 6 -0.000506275 0.000003323 -0.000295301 21 8 -0.000490522 -0.000004137 -0.000258209 22 8 -0.000490536 0.000004105 -0.000258076 23 8 -0.000320157 -0.000000008 -0.000117603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926518 RMS 0.000339637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 35 Maximum DWI gradient std dev = 0.003169410 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.12887 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.894393 -1.409194 0.644566 2 1 0 1.905470 -2.510563 0.637612 3 6 0 1.196522 -0.723821 1.563803 4 1 0 0.607370 -1.230693 2.343410 5 6 0 1.196843 0.724628 1.563525 6 1 0 0.608086 1.232060 2.343066 7 6 0 1.894823 1.409341 0.643879 8 1 0 1.906368 2.510702 0.636487 9 6 0 2.702584 0.760617 -0.415972 10 1 0 2.329865 1.127347 -1.412981 11 1 0 3.762222 1.127324 -0.319839 12 6 0 2.702804 -0.761232 -0.415255 13 1 0 2.331060 -1.128986 -1.412241 14 1 0 3.762464 -1.127562 -0.317859 15 6 0 -0.765837 0.674433 -1.521263 16 1 0 -0.242854 1.380173 -2.167066 17 6 0 -0.765812 -0.674447 -1.521282 18 1 0 -0.242805 -1.380150 -2.167105 19 6 0 -1.647384 1.136367 -0.402709 20 6 0 -1.647339 -1.136446 -0.402740 21 8 0 -1.976160 2.223108 0.035243 22 8 0 -1.976070 -2.223213 0.035182 23 8 0 -2.174550 -0.000059 0.242942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101447 0.000000 3 C 1.342295 2.133749 0.000000 4 H 2.138776 2.496573 1.100821 0.000000 5 C 2.425749 3.438885 1.448449 2.186088 0.000000 6 H 3.393481 4.312657 2.186087 2.462753 1.100821 7 C 2.818535 3.919923 2.425750 3.393482 1.342295 8 H 3.919922 5.021265 3.438885 4.312658 2.133749 9 C 2.546761 3.527895 2.896772 3.996176 2.487360 10 H 3.295022 4.197550 3.684091 4.757921 3.210219 11 H 3.294357 4.195052 3.682073 4.754601 3.207865 12 C 1.482094 2.191901 2.487359 3.495922 2.896768 13 H 2.121238 2.508342 3.210634 4.133566 3.684769 14 H 2.120204 2.504804 3.207447 4.128875 3.681389 15 C 4.013619 4.684103 3.914537 4.522267 3.656576 16 H 4.500408 5.255411 4.518625 5.280520 4.052133 17 C 3.508197 3.894598 3.656630 4.138948 3.914775 18 H 3.531849 3.709361 4.052420 4.592372 4.518880 19 C 4.485627 5.196647 3.926228 4.269433 3.482130 20 C 3.703392 3.948796 3.482111 3.554425 3.926725 21 O 5.342853 6.151223 4.592036 4.891933 3.827406 22 O 4.001807 3.938508 3.827558 3.603772 4.592709 23 O 4.324727 4.806762 3.692239 3.696688 3.692614 6 7 8 9 10 6 H 0.000000 7 C 2.138775 0.000000 8 H 2.496572 1.101446 0.000000 9 C 3.495922 1.482095 2.191901 0.000000 10 H 4.133204 2.121191 2.508653 1.125805 0.000000 11 H 4.129239 2.120252 2.504494 1.125411 1.801834 12 C 3.996172 2.546759 3.527892 1.521849 2.168241 13 H 4.758730 3.295609 4.198212 2.168221 2.256334 14 H 4.753782 3.293767 4.194381 2.167531 2.887256 15 C 4.139040 3.508139 3.894669 3.641296 3.130532 16 H 4.592094 3.531561 3.709065 3.482210 2.692852 17 C 4.522782 4.013611 4.684196 3.912913 3.583491 18 H 5.281032 4.500260 5.255265 4.040379 3.670814 19 C 3.554656 3.703658 3.949414 4.366186 4.103564 20 C 4.270388 4.485906 5.197164 4.745614 4.686523 21 O 3.603686 4.002144 3.939318 4.922714 4.673317 22 O 4.893169 5.343198 6.151816 5.567457 5.644865 23 O 3.697526 4.325153 4.807565 4.979882 4.929795 11 12 13 14 15 11 H 0.000000 12 C 2.167513 0.000000 13 H 2.886608 1.125797 0.000000 14 H 2.254887 1.125417 1.801831 0.000000 15 C 4.706575 3.913548 3.585383 5.020048 0.000000 16 H 4.417784 4.041208 3.672965 5.074532 1.090248 17 C 5.019257 3.641721 3.131950 4.707317 1.348880 18 H 5.073466 3.482622 2.694008 4.418789 2.216300 19 C 5.410248 4.746069 4.688176 5.865068 1.497221 20 C 5.864715 4.366313 4.104486 5.410477 2.303784 21 O 5.852850 5.567938 5.646582 6.654583 2.507187 22 O 6.654332 4.922616 4.673728 5.852851 3.504788 23 O 6.069018 4.980079 4.930986 6.069093 2.356232 16 17 18 19 20 16 H 0.000000 17 C 2.216300 0.000000 18 H 2.760323 1.090248 0.000000 19 C 2.268281 2.303785 3.379171 0.000000 20 C 3.379171 1.497221 2.268280 2.272813 0.000000 21 O 2.926611 3.504788 4.564902 1.216923 3.403903 22 O 4.564901 2.507186 2.926607 3.403904 1.216923 23 O 3.382991 2.356232 3.382989 1.409338 1.409337 21 22 23 21 O 0.000000 22 O 4.446322 0.000000 23 O 2.241645 2.241645 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1356743 0.6462325 0.5406115 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1867966715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000322 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.912750532432E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=8.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.08D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000644344 0.000006113 0.000382389 2 1 0.000054330 0.000000439 0.000031897 3 6 0.000871178 -0.000003016 0.000547415 4 1 0.000091026 0.000001146 0.000055200 5 6 0.000872039 0.000003065 0.000548066 6 1 0.000091247 -0.000001171 0.000055303 7 6 0.000645107 -0.000006064 0.000382908 8 1 0.000054496 -0.000000438 0.000032016 9 6 0.000372600 0.000003007 0.000177650 10 1 0.000012163 -0.000001024 0.000027343 11 1 0.000028710 -0.000000995 -0.000008500 12 6 0.000374526 -0.000002795 0.000178919 13 1 0.000012699 0.000000786 0.000027200 14 1 0.000029087 0.000001169 -0.000007958 15 6 -0.000870006 0.000003013 -0.000570328 16 1 -0.000096643 -0.000003121 -0.000059630 17 6 -0.000870138 -0.000003143 -0.000570386 18 1 -0.000096678 0.000003110 -0.000059638 19 6 -0.000480923 -0.000003341 -0.000277915 20 6 -0.000481017 0.000003286 -0.000277913 21 8 -0.000473568 -0.000003672 -0.000248603 22 8 -0.000473626 0.000003647 -0.000248487 23 8 -0.000310953 -0.000000004 -0.000116949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872039 RMS 0.000321024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.003244454 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.38771 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903663 -1.409179 0.650023 2 1 0 1.914737 -2.510539 0.643024 3 6 0 1.209016 -0.723814 1.571678 4 1 0 0.622606 -1.230681 2.353331 5 6 0 1.209350 0.724622 1.571410 6 1 0 0.623358 1.232048 2.353013 7 6 0 1.904103 1.409328 0.649345 8 1 0 1.915664 2.510679 0.641923 9 6 0 2.707986 0.760613 -0.413440 10 1 0 2.331687 1.127342 -1.409086 11 1 0 3.767975 1.127319 -0.321189 12 6 0 2.708237 -0.761227 -0.412703 13 1 0 2.332991 -1.129018 -1.408345 14 1 0 3.768259 -1.127516 -0.319109 15 6 0 -0.778216 0.674423 -1.529465 16 1 0 -0.258620 1.380191 -2.177962 17 6 0 -0.778193 -0.674439 -1.529485 18 1 0 -0.258575 -1.380170 -2.178004 19 6 0 -1.654343 1.136360 -0.406653 20 6 0 -1.654301 -1.136440 -0.406684 21 8 0 -1.981333 2.223114 0.032570 22 8 0 -1.981244 -2.223219 0.032510 23 8 0 -2.178053 -0.000059 0.241789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101437 0.000000 3 C 1.342277 2.133736 0.000000 4 H 2.138744 2.496555 1.100805 0.000000 5 C 2.425723 3.438857 1.448435 2.186064 0.000000 6 H 3.393440 4.312618 2.186063 2.462728 1.100805 7 C 2.818507 3.919886 2.425724 3.393442 1.342277 8 H 3.919885 5.021218 3.438857 4.312619 2.133735 9 C 2.546741 3.527860 2.896745 3.996133 2.487335 10 H 3.295008 4.197521 3.684036 4.757836 3.210169 11 H 3.294350 4.195022 3.682107 4.754636 3.207906 12 C 1.482082 2.191870 2.487334 3.495881 2.896741 13 H 2.121249 2.508317 3.210615 4.133517 3.684765 14 H 2.120205 2.504794 3.207456 4.128887 3.681371 15 C 4.035349 4.702731 3.939700 4.546188 3.683526 16 H 4.522561 5.274393 4.543191 5.303378 4.079522 17 C 3.533052 3.917006 3.683565 4.165081 3.939956 18 H 3.560036 3.736204 4.079797 4.618639 4.543464 19 C 4.500639 5.209610 3.946247 4.290092 3.504711 20 C 3.721575 3.965863 3.504676 3.579227 3.946758 21 O 5.354250 6.161127 4.607771 4.908678 3.846292 22 O 4.017025 3.953979 3.846428 3.626482 4.608456 23 O 4.337359 4.818136 3.710076 3.717087 3.710466 6 7 8 9 10 6 H 0.000000 7 C 2.138743 0.000000 8 H 2.496554 1.101437 0.000000 9 C 3.495881 1.482083 2.191870 0.000000 10 H 4.133127 2.121199 2.508652 1.125789 0.000000 11 H 4.129279 2.120256 2.504461 1.125416 1.801789 12 C 3.996129 2.546740 3.527857 1.521840 2.168239 13 H 4.758707 3.295639 4.198232 2.168217 2.256360 14 H 4.753754 3.293715 4.194300 2.167513 2.887243 15 C 4.165211 3.533006 3.917110 3.661494 3.145015 16 H 4.618394 3.559759 3.735942 3.506874 2.713815 17 C 4.546738 4.035356 4.702856 3.931714 3.596146 18 H 5.303923 4.522431 5.274279 4.061666 3.686233 19 C 3.579502 3.721852 3.966511 4.378487 4.110157 20 C 4.291082 4.500930 5.210153 4.756932 4.692293 21 O 3.626442 4.017371 3.954818 4.932296 4.677738 22 O 4.909944 5.354606 6.161742 5.575931 5.648525 23 O 3.717964 4.337796 4.818966 4.988119 4.932969 11 12 13 14 15 11 H 0.000000 12 C 2.167493 0.000000 13 H 2.886546 1.125781 0.000000 14 H 2.254836 1.125422 1.801786 0.000000 15 C 4.725770 3.932378 3.598149 5.038092 0.000000 16 H 4.441286 4.062517 3.688480 5.095064 1.090246 17 C 5.037257 3.661957 3.146551 4.726576 1.348861 18 H 5.093955 3.507329 2.715082 4.442378 2.216299 19 C 5.423000 4.757413 4.694056 5.876854 1.497229 20 C 5.876478 4.378647 4.111189 5.423274 2.303776 21 O 5.863485 5.576434 5.650347 6.663948 2.507167 22 O 6.663688 4.932227 4.678244 5.863530 3.504764 23 O 6.078091 4.988343 4.934270 6.078190 2.356228 16 17 18 19 20 16 H 0.000000 17 C 2.216299 0.000000 18 H 2.760361 1.090246 0.000000 19 C 2.268267 2.303776 3.379169 0.000000 20 C 3.379169 1.497228 2.268265 2.272800 0.000000 21 O 2.926553 3.504764 4.564886 1.216910 3.403894 22 O 4.564886 2.507166 2.926549 3.403895 1.216911 23 O 3.382973 2.356227 3.382972 1.409325 1.409324 21 22 23 21 O 0.000000 22 O 4.446332 0.000000 23 O 2.241644 2.241644 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1334916 0.6413382 0.5376735 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6610957098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000329 0.000000 0.000159 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.914750523689E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.02D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000609529 0.000006120 0.000357761 2 1 0.000051173 0.000000430 0.000029666 3 6 0.000825690 -0.000003157 0.000513069 4 1 0.000086231 0.000001121 0.000051527 5 6 0.000826634 0.000003191 0.000513781 6 1 0.000086476 -0.000001152 0.000051638 7 6 0.000610344 -0.000006080 0.000358309 8 1 0.000051353 -0.000000429 0.000029795 9 6 0.000356289 0.000002928 0.000168163 10 1 0.000012302 -0.000000968 0.000025863 11 1 0.000027256 -0.000000966 -0.000007586 12 6 0.000358429 -0.000002685 0.000169577 13 1 0.000012892 0.000000700 0.000025702 14 1 0.000027682 0.000001161 -0.000006986 15 6 -0.000816296 0.000002851 -0.000528014 16 1 -0.000090477 -0.000002984 -0.000054902 17 6 -0.000816438 -0.000002987 -0.000528075 18 1 -0.000090516 0.000002974 -0.000054912 19 6 -0.000456643 -0.000003276 -0.000261066 20 6 -0.000456760 0.000003229 -0.000261072 21 8 -0.000456442 -0.000003288 -0.000238290 22 8 -0.000456552 0.000003267 -0.000238190 23 8 -0.000302157 -0.000000001 -0.000115759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826634 RMS 0.000303060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.003316382 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.64655 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.912968 -1.409165 0.655432 2 1 0 1.924001 -2.510516 0.648360 3 6 0 1.221560 -0.723807 1.579501 4 1 0 0.637876 -1.230670 2.363171 5 6 0 1.221910 0.724615 1.579245 6 1 0 0.638669 1.232037 2.362883 7 6 0 1.913420 1.409315 0.654764 8 1 0 1.924962 2.510657 0.647286 9 6 0 2.713474 0.760610 -0.410897 10 1 0 2.333674 1.127337 -1.405194 11 1 0 3.773795 1.127314 -0.322456 12 6 0 2.713760 -0.761222 -0.410136 13 1 0 2.335107 -1.129058 -1.404451 14 1 0 3.774127 -1.127463 -0.320259 15 6 0 -0.790532 0.674413 -1.537519 16 1 0 -0.274263 1.380210 -2.188634 17 6 0 -0.790512 -0.674431 -1.537540 18 1 0 -0.274225 -1.380193 -2.188678 19 6 0 -1.661353 1.136354 -0.410579 20 6 0 -1.661312 -1.136434 -0.410610 21 8 0 -1.986618 2.223120 0.029858 22 8 0 -1.986531 -2.223225 0.029799 23 8 0 -2.181665 -0.000059 0.240577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101428 0.000000 3 C 1.342261 2.133723 0.000000 4 H 2.138713 2.496537 1.100789 0.000000 5 C 2.425698 3.438830 1.448422 2.186041 0.000000 6 H 3.393402 4.312582 2.186041 2.462707 1.100789 7 C 2.818480 3.919850 2.425699 3.393403 1.342261 8 H 3.919849 5.021172 3.438830 4.312583 2.133723 9 C 2.546722 3.527826 2.896720 3.996092 2.487312 10 H 3.294999 4.197486 3.684010 4.757783 3.210152 11 H 3.294340 4.195000 3.682118 4.754647 3.207920 12 C 1.482071 2.191840 2.487311 3.495842 2.896716 13 H 2.121268 2.508280 3.210636 4.133508 3.684800 14 H 2.120199 2.504800 3.207433 4.128864 3.681321 15 C 4.056999 4.721284 3.964763 4.570019 3.710345 16 H 4.544591 5.293264 4.567626 5.326126 4.106732 17 C 3.557775 3.939283 3.710366 4.191090 3.965037 18 H 3.587982 3.762794 4.106993 4.644741 4.567919 19 C 4.515730 5.222621 3.966333 4.310794 3.527340 20 C 3.739827 3.982962 3.527287 3.604027 3.966862 21 O 5.365782 6.171126 4.623654 4.925544 3.865329 22 O 4.032394 3.969561 3.865447 3.649288 4.624353 23 O 4.350138 4.829614 3.728064 3.737595 3.728472 6 7 8 9 10 6 H 0.000000 7 C 2.138712 0.000000 8 H 2.496536 1.101428 0.000000 9 C 3.495842 1.482072 2.191840 0.000000 10 H 4.133087 2.121214 2.508643 1.125772 0.000000 11 H 4.129289 2.120254 2.504440 1.125422 1.801741 12 C 3.996088 2.546721 3.527823 1.521832 2.168239 13 H 4.758726 3.295682 4.198257 2.168215 2.256396 14 H 4.753692 3.293652 4.194219 2.167492 2.887233 15 C 4.191264 3.557743 3.939424 3.681679 3.159637 16 H 4.644535 3.587717 3.762570 3.531405 2.734786 17 C 4.570611 4.057024 4.721445 3.950517 3.608936 18 H 5.326709 4.544481 5.293187 4.082878 3.701715 19 C 3.604351 3.740115 3.983646 4.390933 4.116986 20 C 4.311825 4.516035 5.223196 4.768388 4.698273 21 O 3.649300 4.032752 3.970435 4.942071 4.682417 22 O 4.926844 5.366148 6.171766 5.584580 5.652401 23 O 3.738519 4.350586 4.830474 4.996540 4.936381 11 12 13 14 15 11 H 0.000000 12 C 2.167471 0.000000 13 H 2.886477 1.125764 0.000000 14 H 2.254778 1.125428 1.801737 0.000000 15 C 4.744952 3.951215 3.611070 5.056144 0.000000 16 H 4.464678 4.083756 3.704076 5.115536 1.090244 17 C 5.055256 3.682186 3.161311 4.745834 1.348844 18 H 5.114376 3.531911 2.736182 4.465873 2.216300 19 C 5.435869 4.768900 4.700166 5.888758 1.497235 20 C 5.888354 4.391132 4.118147 5.436198 2.303769 21 O 5.874289 5.585109 5.654347 6.673468 2.507147 22 O 6.673197 4.942037 4.683036 5.874387 3.504741 23 O 6.087321 4.996797 4.937811 6.087449 2.356224 16 17 18 19 20 16 H 0.000000 17 C 2.216300 0.000000 18 H 2.760403 1.090244 0.000000 19 C 2.268251 2.303769 3.379167 0.000000 20 C 3.379167 1.497235 2.268249 2.272788 0.000000 21 O 2.926493 3.504741 4.564872 1.216898 3.403886 22 O 4.564871 2.507146 2.926489 3.403887 1.216899 23 O 3.382955 2.356223 3.382954 1.409313 1.409312 21 22 23 21 O 0.000000 22 O 4.446345 0.000000 23 O 2.241644 2.241645 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313818 0.6364687 0.5347181 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1378642160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000337 0.000000 0.000162 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.916635592033E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.26D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576345 0.000006056 0.000334173 2 1 0.000048208 0.000000419 0.000027568 3 6 0.000780662 -0.000003244 0.000479144 4 1 0.000081422 0.000001088 0.000047905 5 6 0.000781693 0.000003262 0.000479916 6 1 0.000081692 -0.000001126 0.000048024 7 6 0.000577227 -0.000006023 0.000334763 8 1 0.000048403 -0.000000419 0.000027708 9 6 0.000341518 0.000002835 0.000159466 10 1 0.000012511 -0.000000919 0.000024436 11 1 0.000025965 -0.000000926 -0.000006646 12 6 0.000343901 -0.000002559 0.000161045 13 1 0.000013163 0.000000616 0.000024253 14 1 0.000026444 0.000001144 -0.000005979 15 6 -0.000765284 0.000002697 -0.000488149 16 1 -0.000084623 -0.000002853 -0.000050472 17 6 -0.000765446 -0.000002838 -0.000488218 18 1 -0.000084665 0.000002843 -0.000050482 19 6 -0.000433352 -0.000003191 -0.000244800 20 6 -0.000433493 0.000003146 -0.000244814 21 8 -0.000439226 -0.000002975 -0.000227433 22 8 -0.000439389 0.000002963 -0.000227356 23 8 -0.000293677 0.000000003 -0.000114050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781693 RMS 0.000285770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 46 Maximum DWI gradient std dev = 0.003383070 at pt 95 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 11.90539 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.922313 -1.409152 0.660790 2 1 0 1.933274 -2.510493 0.653623 3 6 0 1.234139 -0.723801 1.587252 4 1 0 0.653148 -1.230661 2.372901 5 6 0 1.234507 0.724609 1.587010 6 1 0 0.653990 1.232027 2.372649 7 6 0 1.922780 1.409302 0.660134 8 1 0 1.934273 2.510635 0.652579 9 6 0 2.719068 0.760607 -0.408335 10 1 0 2.335853 1.127333 -1.401300 11 1 0 3.779701 1.127311 -0.323623 12 6 0 2.719397 -0.761217 -0.407547 13 1 0 2.337439 -1.129106 -1.400555 14 1 0 3.780091 -1.127402 -0.321288 15 6 0 -0.802790 0.674404 -1.545427 16 1 0 -0.289789 1.380231 -2.199083 17 6 0 -0.802773 -0.674424 -1.545449 18 1 0 -0.289759 -1.380218 -2.199131 19 6 0 -1.668417 1.136348 -0.414485 20 6 0 -1.668379 -1.136429 -0.414517 21 8 0 -1.992016 2.223127 0.027113 22 8 0 -1.991931 -2.223233 0.027055 23 8 0 -2.185391 -0.000059 0.239309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101419 0.000000 3 C 1.342246 2.133711 0.000000 4 H 2.138683 2.496519 1.100773 0.000000 5 C 2.425674 3.438804 1.448410 2.186020 0.000000 6 H 3.393366 4.312548 2.186020 2.462689 1.100773 7 C 2.818453 3.919814 2.425675 3.393367 1.342245 8 H 3.919813 5.021128 3.438804 4.312550 2.133711 9 C 2.546703 3.527793 2.896697 3.996054 2.487292 10 H 3.294994 4.197446 3.684008 4.757755 3.210163 11 H 3.294328 4.194987 3.682112 4.754640 3.207912 12 C 1.482060 2.191811 2.487290 3.495804 2.896693 13 H 2.121296 2.508232 3.210691 4.133536 3.684869 14 H 2.120188 2.504821 3.207381 4.128812 3.681242 15 C 4.078576 4.739772 3.989704 4.593727 3.737012 16 H 4.566500 5.312031 4.591910 5.348731 4.133741 17 C 3.582375 3.961442 3.737013 4.216939 3.990001 18 H 3.615694 3.789142 4.133986 4.670644 4.592226 19 C 4.530908 5.235693 3.986469 4.331503 3.549997 20 C 3.758155 4.000110 3.549922 3.628783 3.987018 21 O 5.377450 6.181228 4.639665 4.942497 3.884493 22 O 4.047920 3.985266 3.884590 3.672143 4.640381 23 O 4.363075 4.841212 3.746190 3.758178 3.746617 6 7 8 9 10 6 H 0.000000 7 C 2.138682 0.000000 8 H 2.496518 1.101419 0.000000 9 C 3.495805 1.482061 2.191812 0.000000 10 H 4.133076 2.121237 2.508627 1.125754 0.000000 11 H 4.129275 2.120248 2.504428 1.125429 1.801689 12 C 3.996049 2.546702 3.527789 1.521824 2.168242 13 H 4.758783 3.295739 4.198287 2.168215 2.256440 14 H 4.753599 3.293579 4.194135 2.167470 2.887227 15 C 4.217164 3.582360 3.961627 3.701877 3.174429 16 H 4.670483 3.615443 3.788963 3.555831 2.755796 17 C 4.594367 4.078621 4.739974 3.969346 3.621890 18 H 5.349360 4.566414 5.311996 4.104037 3.717282 19 C 3.629166 3.758457 4.000833 4.403549 4.124084 20 C 4.332583 4.531229 5.236303 4.780008 4.704491 21 O 3.672216 4.048290 3.986178 4.952060 4.687386 22 O 4.943837 5.377830 6.181898 5.593423 5.656519 23 O 3.759157 4.363537 4.842108 5.005175 4.940067 11 12 13 14 15 11 H 0.000000 12 C 2.167447 0.000000 13 H 2.886403 1.125744 0.000000 14 H 2.254714 1.125436 1.801685 0.000000 15 C 4.764153 3.970085 3.624179 5.074231 0.000000 16 H 4.487991 4.104948 3.719777 5.135977 1.090242 17 C 5.073281 3.702436 3.176265 4.765124 1.348829 18 H 5.134757 3.556396 2.757344 4.489308 2.216303 19 C 5.448883 4.780555 4.706537 5.900804 1.497241 20 C 5.900369 4.403794 4.125397 5.449275 2.303761 21 O 5.885282 5.593983 5.658611 6.683162 2.507126 22 O 6.682878 4.952068 4.688137 5.885442 3.504719 23 O 6.096735 5.005469 4.941649 6.096897 2.356219 16 17 18 19 20 16 H 0.000000 17 C 2.216303 0.000000 18 H 2.760449 1.090242 0.000000 19 C 2.268233 2.303761 3.379166 0.000000 20 C 3.379166 1.497240 2.268231 2.272777 0.000000 21 O 2.926431 3.504719 4.564859 1.216887 3.403879 22 O 4.564858 2.507125 2.926426 3.403881 1.216887 23 O 3.382937 2.356218 3.382935 1.409301 1.409300 21 22 23 21 O 0.000000 22 O 4.446360 0.000000 23 O 2.241646 2.241647 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1293469 0.6316226 0.5317444 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6169732650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000345 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.918410304643E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.34D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=2.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544738 0.000005921 0.000311614 2 1 0.000045418 0.000000404 0.000025595 3 6 0.000736296 -0.000003265 0.000445849 4 1 0.000076624 0.000001045 0.000044360 5 6 0.000737432 0.000003269 0.000446703 6 1 0.000076924 -0.000001090 0.000044488 7 6 0.000545695 -0.000005895 0.000312246 8 1 0.000045631 -0.000000404 0.000025746 9 6 0.000328174 0.000002726 0.000151508 10 1 0.000012780 -0.000000876 0.000023054 11 1 0.000024827 -0.000000874 -0.000005688 12 6 0.000330833 -0.000002416 0.000153272 13 1 0.000013504 0.000000533 0.000022846 14 1 0.000025369 0.000001119 -0.000004945 15 6 -0.000716981 0.000002550 -0.000450699 16 1 -0.000079081 -0.000002728 -0.000046332 17 6 -0.000717159 -0.000002696 -0.000450776 18 1 -0.000079128 0.000002718 -0.000046343 19 6 -0.000411045 -0.000003091 -0.000229140 20 6 -0.000411213 0.000003045 -0.000229169 21 8 -0.000421994 -0.000002722 -0.000216197 22 8 -0.000422217 0.000002717 -0.000216140 23 8 -0.000285425 0.000000010 -0.000111851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737432 RMS 0.000269176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 43 Maximum DWI gradient std dev = 0.003439812 at pt 95 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.16423 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.931707 -1.409138 0.666094 2 1 0 1.942566 -2.510471 0.658813 3 6 0 1.246736 -0.723795 1.594913 4 1 0 0.668392 -1.230654 2.382491 5 6 0 1.247126 0.724603 1.594687 6 1 0 0.669291 1.232018 2.382281 7 6 0 1.932189 1.409289 0.665452 8 1 0 1.943611 2.510613 0.657805 9 6 0 2.724791 0.760605 -0.405746 10 1 0 2.338259 1.127327 -1.397403 11 1 0 3.785715 1.127311 -0.324669 12 6 0 2.725170 -0.761212 -0.404925 13 1 0 2.340024 -1.129163 -1.396655 14 1 0 3.786174 -1.127332 -0.322171 15 6 0 -0.814998 0.674396 -1.553189 16 1 0 -0.305203 1.380253 -2.209313 17 6 0 -0.814984 -0.674418 -1.553213 18 1 0 -0.305181 -1.380244 -2.209365 19 6 0 -1.675540 1.136343 -0.418368 20 6 0 -1.675505 -1.136424 -0.418401 21 8 0 -1.997526 2.223135 0.024344 22 8 0 -1.997445 -2.223241 0.024287 23 8 0 -2.189239 -0.000059 0.237988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101411 0.000000 3 C 1.342231 2.133700 0.000000 4 H 2.138654 2.496501 1.100758 0.000000 5 C 2.425651 3.438779 1.448398 2.186001 0.000000 6 H 3.393331 4.312516 2.186000 2.462673 1.100758 7 C 2.818427 3.919779 2.425653 3.393333 1.342231 8 H 3.919778 5.021084 3.438779 4.312518 2.133699 9 C 2.546685 3.527761 2.896675 3.996018 2.487273 10 H 3.294990 4.197401 3.684024 4.757745 3.210196 11 H 3.294318 4.194984 3.682092 4.754621 3.207887 12 C 1.482050 2.191783 2.487271 3.495769 2.896672 13 H 2.121330 2.508174 3.210776 4.133594 3.684970 14 H 2.120172 2.504853 3.207304 4.128733 3.681137 15 C 4.100087 4.758202 4.014503 4.617276 3.763508 16 H 4.588293 5.330699 4.616023 5.371163 4.160531 17 C 3.606860 3.983495 3.763486 4.242590 4.014826 18 H 3.643181 3.815263 4.160758 4.696314 4.616367 19 C 4.546180 5.248834 4.006633 4.352184 3.572659 20 C 3.776569 4.017317 3.572561 3.653454 4.007207 21 O 5.389259 6.191438 4.655784 4.959499 3.903759 22 O 4.063608 4.001101 3.903833 3.695001 4.656519 23 O 4.376182 4.852945 3.764435 3.778798 3.764886 6 7 8 9 10 6 H 0.000000 7 C 2.138653 0.000000 8 H 2.496500 1.101410 0.000000 9 C 3.495770 1.482051 2.191784 0.000000 10 H 4.133089 2.121265 2.508607 1.125734 0.000000 11 H 4.129242 2.120238 2.504422 1.125436 1.801635 12 C 3.996013 2.546684 3.527757 1.521817 2.168246 13 H 4.758874 3.295808 4.198324 2.168217 2.256490 14 H 4.753478 3.293495 4.194048 2.167446 2.887226 15 C 4.242874 3.606864 3.983731 3.722118 3.189427 16 H 4.696206 3.642944 3.815134 3.580180 2.776880 17 C 4.617974 4.100154 4.758453 3.988230 3.635038 18 H 5.371845 4.588233 5.330713 4.125167 3.732957 19 C 3.653905 3.776886 4.018087 4.416362 4.131485 20 C 4.353321 4.546520 5.249486 4.791814 4.710978 21 O 3.695144 4.063991 4.002059 4.962283 4.692674 22 O 4.960890 5.389655 6.192143 5.602479 5.660904 23 O 3.779841 4.376660 4.853882 5.014050 4.944061 11 12 13 14 15 11 H 0.000000 12 C 2.167421 0.000000 13 H 2.886321 1.125723 0.000000 14 H 2.254645 1.125443 1.801630 0.000000 15 C 4.783403 3.989018 3.637511 5.092388 0.000000 16 H 4.511261 4.126118 3.735614 5.156419 1.090240 17 C 5.091363 3.722739 3.191454 4.784480 1.348814 18 H 5.155127 3.580814 2.778606 4.512722 2.216308 19 C 5.462066 4.792404 4.713207 5.913019 1.497246 20 C 5.912546 4.416662 4.132978 5.462534 2.303755 21 O 5.896483 5.603075 5.663169 6.693048 2.507106 22 O 6.692750 4.962342 4.693583 5.896719 3.504698 23 O 6.106359 5.014390 4.945823 6.106561 2.356214 16 17 18 19 20 16 H 0.000000 17 C 2.216308 0.000000 18 H 2.760497 1.090240 0.000000 19 C 2.268215 2.303755 3.379165 0.000000 20 C 3.379165 1.497246 2.268212 2.272767 0.000000 21 O 2.926368 3.504698 4.564847 1.216876 3.403874 22 O 4.564846 2.507104 2.926363 3.403875 1.216876 23 O 3.382918 2.356213 3.382916 1.409290 1.409289 21 22 23 21 O 0.000000 22 O 4.446375 0.000000 23 O 2.241648 2.241649 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1273890 0.6267985 0.5287517 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0982988913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000354 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.920079354266E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.47D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.87D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514656 0.000005715 0.000290078 2 1 0.000042791 0.000000388 0.000023736 3 6 0.000692778 -0.000003238 0.000413375 4 1 0.000071862 0.000000993 0.000040915 5 6 0.000694032 0.000003229 0.000414313 6 1 0.000072198 -0.000001046 0.000041055 7 6 0.000515706 -0.000005700 0.000290759 8 1 0.000043025 -0.000000388 0.000023902 9 6 0.000316143 0.000002605 0.000144225 10 1 0.000013102 -0.000000836 0.000021714 11 1 0.000023834 -0.000000814 -0.000004715 12 6 0.000319120 -0.000002253 0.000146204 13 1 0.000013905 0.000000448 0.000021476 14 1 0.000024449 0.000001088 -0.000003887 15 6 -0.000671375 0.000002415 -0.000415617 16 1 -0.000073852 -0.000002609 -0.000042476 17 6 -0.000671577 -0.000002568 -0.000415703 18 1 -0.000073903 0.000002599 -0.000042488 19 6 -0.000389700 -0.000003024 -0.000214116 20 6 -0.000389895 0.000002983 -0.000214156 21 8 -0.000404838 -0.000002493 -0.000204713 22 8 -0.000405129 0.000002495 -0.000204682 23 8 -0.000277332 0.000000013 -0.000109197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694032 RMS 0.000253295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003484377 at pt 95 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.42307 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941152 -1.409124 0.671341 2 1 0 1.951887 -2.510449 0.663931 3 6 0 1.259334 -0.723789 1.602464 4 1 0 0.683572 -1.230649 2.391911 5 6 0 1.259749 0.724597 1.602256 6 1 0 0.684539 1.232010 2.391750 7 6 0 1.941653 1.409276 0.670715 8 1 0 1.952985 2.510593 0.662965 9 6 0 2.730666 0.760602 -0.403122 10 1 0 2.340923 1.127317 -1.393501 11 1 0 3.791859 1.127315 -0.325573 12 6 0 2.731104 -0.761207 -0.402262 13 1 0 2.342904 -1.129229 -1.392748 14 1 0 3.792400 -1.127254 -0.322879 15 6 0 -0.827160 0.674388 -1.560807 16 1 0 -0.320512 1.380276 -2.219328 17 6 0 -0.827150 -0.674413 -1.560833 18 1 0 -0.320500 -1.380271 -2.219384 19 6 0 -1.682726 1.136338 -0.422225 20 6 0 -1.682695 -1.136420 -0.422259 21 8 0 -2.003147 2.223143 0.021559 22 8 0 -2.003071 -2.223249 0.021502 23 8 0 -2.193216 -0.000058 0.236617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101402 0.000000 3 C 1.342218 2.133689 0.000000 4 H 2.138626 2.496483 1.100743 0.000000 5 C 2.425630 3.438754 1.448386 2.185982 0.000000 6 H 3.393299 4.312486 2.185981 2.462659 1.100743 7 C 2.818401 3.919745 2.425631 3.393300 1.342218 8 H 3.919744 5.021042 3.438755 4.312487 2.133688 9 C 2.546668 3.527730 2.896655 3.995984 2.487255 10 H 3.294985 4.197347 3.684052 4.757747 3.210247 11 H 3.294310 4.194991 3.682064 4.754594 3.207848 12 C 1.482040 2.191756 2.487254 3.495735 2.896652 13 H 2.121370 2.508106 3.210888 4.133680 3.685098 14 H 2.120152 2.504898 3.207203 4.128631 3.681008 15 C 4.121536 4.776583 4.039139 4.640631 3.789813 16 H 4.609972 5.349273 4.639946 5.393388 4.187081 17 C 3.631239 4.005452 3.789763 4.268004 4.039494 18 H 3.670449 3.841165 4.187287 4.721715 4.640322 19 C 4.561552 5.262053 4.026805 4.372797 3.595305 20 C 3.795075 4.034594 3.595178 3.677995 4.027409 21 O 5.401211 6.201761 4.671987 4.976515 3.923103 22 O 4.079458 4.017074 3.923150 3.717814 4.672747 23 O 4.389470 4.864827 3.782781 3.799415 3.783261 6 7 8 9 10 6 H 0.000000 7 C 2.138625 0.000000 8 H 2.496482 1.101402 0.000000 9 C 3.495736 1.482041 2.191757 0.000000 10 H 4.133121 2.121298 2.508585 1.125713 0.000000 11 H 4.129194 2.120225 2.504421 1.125443 1.801578 12 C 3.995978 2.546666 3.527726 1.521809 2.168253 13 H 4.758997 3.295890 4.198368 2.168221 2.256547 14 H 4.753329 3.293400 4.193956 2.167422 2.887232 15 C 4.268358 3.631264 4.005748 3.742432 3.204667 16 H 4.721668 3.670229 3.841096 3.604482 2.798074 17 C 4.641397 4.121631 4.776891 4.007196 3.648414 18 H 5.394133 4.609944 5.349345 4.146295 3.748767 19 C 3.678526 3.795410 4.035419 4.429399 4.139229 20 C 4.374003 4.561914 5.262754 4.803834 4.717767 21 O 3.718038 4.079857 4.018085 4.972763 4.698317 22 O 4.977965 5.401626 6.202508 5.611768 5.665581 23 O 3.800535 4.389967 4.865811 5.023195 4.948402 11 12 13 14 15 11 H 0.000000 12 C 2.167394 0.000000 13 H 2.886231 1.125702 0.000000 14 H 2.254571 1.125452 1.801573 0.000000 15 C 4.802737 4.008042 3.651106 5.110647 0.000000 16 H 4.534522 4.147293 3.751617 5.176898 1.090238 17 C 5.109534 3.743126 3.206922 4.803940 1.348801 18 H 5.175520 3.605200 2.800012 4.536155 2.216314 19 C 5.475446 4.804474 4.720212 5.925431 1.497251 20 C 5.924913 4.429764 4.140936 5.476005 2.303748 21 O 5.907913 5.612406 5.668053 6.703146 2.507085 22 O 6.702832 4.972882 4.699413 5.908239 3.504678 23 O 6.116221 5.023589 4.950378 6.116470 2.356209 16 17 18 19 20 16 H 0.000000 17 C 2.216313 0.000000 18 H 2.760547 1.090238 0.000000 19 C 2.268195 2.303748 3.379165 0.000000 20 C 3.379165 1.497250 2.268193 2.272757 0.000000 21 O 2.926305 3.504678 4.564835 1.216865 3.403869 22 O 4.564834 2.507083 2.926300 3.403871 1.216866 23 O 3.382899 2.356208 3.382897 1.409280 1.409278 21 22 23 21 O 0.000000 22 O 4.446392 0.000000 23 O 2.241652 2.241652 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1255102 0.6219955 0.5257394 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5817259560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000364 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.921647531659E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.82D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486055 0.000005445 0.000269557 2 1 0.000040315 0.000000366 0.000021985 3 6 0.000650265 -0.000003154 0.000381868 4 1 0.000067161 0.000000932 0.000037588 5 6 0.000651666 0.000003130 0.000382913 6 1 0.000067537 -0.000000993 0.000037740 7 6 0.000487206 -0.000005440 0.000270292 8 1 0.000040575 -0.000000366 0.000022167 9 6 0.000305315 0.000002465 0.000137566 10 1 0.000013463 -0.000000800 0.000020411 11 1 0.000022981 -0.000000743 -0.000003739 12 6 0.000308660 -0.000002070 0.000139792 13 1 0.000014360 0.000000359 0.000020140 14 1 0.000023678 0.000001051 -0.000002809 15 6 -0.000628429 0.000002285 -0.000382846 16 1 -0.000068935 -0.000002497 -0.000038892 17 6 -0.000628652 -0.000002443 -0.000382943 18 1 -0.000068992 0.000002487 -0.000038905 19 6 -0.000369333 -0.000002896 -0.000199735 20 6 -0.000369564 0.000002860 -0.000199785 21 8 -0.000387820 -0.000002332 -0.000193133 22 8 -0.000388184 0.000002339 -0.000193131 23 8 -0.000269331 0.000000015 -0.000106100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651666 RMS 0.000238140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003512339 at pt 95 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.68190 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950654 -1.409111 0.676527 2 1 0 1.961243 -2.510429 0.668975 3 6 0 1.271914 -0.723784 1.609885 4 1 0 0.698652 -1.230644 2.401128 5 6 0 1.272358 0.724590 1.609699 6 1 0 0.699700 1.232003 2.401026 7 6 0 1.951177 1.409264 0.675920 8 1 0 1.962404 2.510573 0.668059 9 6 0 2.736716 0.760600 -0.400454 10 1 0 2.343883 1.127302 -1.389591 11 1 0 3.798156 1.127327 -0.326311 12 6 0 2.737226 -0.761201 -0.399546 13 1 0 2.346120 -1.129305 -1.388833 14 1 0 3.798796 -1.127165 -0.323384 15 6 0 -0.839283 0.674380 -1.568283 16 1 0 -0.335723 1.380299 -2.229131 17 6 0 -0.839278 -0.674409 -1.568311 18 1 0 -0.335723 -1.380299 -2.229193 19 6 0 -1.689980 1.136333 -0.426054 20 6 0 -1.689954 -1.136415 -0.426089 21 8 0 -2.008880 2.223152 0.018766 22 8 0 -2.008809 -2.223257 0.018709 23 8 0 -2.197327 -0.000058 0.235200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101394 0.000000 3 C 1.342206 2.133678 0.000000 4 H 2.138600 2.496466 1.100728 0.000000 5 C 2.425609 3.438731 1.448375 2.185965 0.000000 6 H 3.393268 4.312457 2.185964 2.462648 1.100728 7 C 2.818375 3.919712 2.425610 3.393270 1.342205 8 H 3.919710 5.021001 3.438732 4.312459 2.133678 9 C 2.546651 3.527700 2.896637 3.995951 2.487239 10 H 3.294976 4.197284 3.684087 4.757757 3.210309 11 H 3.294308 4.195010 3.682033 4.754564 3.207801 12 C 1.482031 2.191730 2.487238 3.495703 2.896633 13 H 2.121414 2.508028 3.211024 4.133791 3.685253 14 H 2.120128 2.504954 3.207082 4.128507 3.680855 15 C 4.142929 4.794922 4.063591 4.663753 3.815904 16 H 4.631542 5.367758 4.663658 5.415372 4.213371 17 C 3.655518 4.027324 3.815822 4.293143 4.063983 18 H 3.697508 3.866862 4.213553 4.746810 4.664073 19 C 4.577028 5.275357 4.046962 4.393302 3.617910 20 C 3.813680 4.051952 3.617750 3.702360 4.047600 21 O 5.413307 6.212200 4.688252 4.993504 3.942496 22 O 4.095475 4.033191 3.942513 3.740528 4.689042 23 O 4.402948 4.876866 3.801207 3.819984 3.801720 6 7 8 9 10 6 H 0.000000 7 C 2.138599 0.000000 8 H 2.496464 1.101394 0.000000 9 C 3.495704 1.482032 2.191731 0.000000 10 H 4.133168 2.121334 2.508563 1.125691 0.000000 11 H 4.129135 2.120209 2.504422 1.125451 1.801521 12 C 3.995945 2.546649 3.527695 1.521802 2.168261 13 H 4.759150 3.295985 4.198422 2.168225 2.256608 14 H 4.753154 3.293293 4.193856 2.167397 2.887247 15 C 4.293580 3.655567 4.027689 3.762849 3.220189 16 H 4.746835 3.697306 3.866861 3.628769 2.819418 17 C 4.664600 4.143055 4.795297 4.026273 3.662051 18 H 5.416193 4.631550 5.367898 4.167447 3.764742 19 C 3.702986 3.814035 4.052842 4.442688 4.147353 20 C 4.394591 4.577417 5.276116 4.816092 4.724891 21 O 3.740848 4.095890 4.034264 4.983521 4.704349 22 O 4.995026 5.413744 6.212997 5.621309 5.670581 23 O 3.821196 4.403465 4.877908 5.032637 4.953127 11 12 13 14 15 11 H 0.000000 12 C 2.167366 0.000000 13 H 2.886130 1.125679 0.000000 14 H 2.254494 1.125461 1.801514 0.000000 15 C 4.822188 4.027190 3.665007 5.129046 0.000000 16 H 4.557815 4.168503 3.767824 5.197451 1.090236 17 C 5.127828 3.763632 3.222717 4.823543 1.348789 18 H 5.195970 3.629587 2.821610 4.559653 2.216321 19 C 5.489050 4.816792 4.727596 5.938066 1.497255 20 C 5.937495 4.443131 4.149316 5.489719 2.303742 21 O 5.919593 5.621998 5.673299 6.713478 2.507065 22 O 6.713144 4.983713 4.705668 5.920027 3.504659 23 O 6.126345 5.033095 4.955360 6.126653 2.356204 16 17 18 19 20 16 H 0.000000 17 C 2.216321 0.000000 18 H 2.760598 1.090236 0.000000 19 C 2.268176 2.303742 3.379165 0.000000 20 C 3.379165 1.497254 2.268173 2.272748 0.000000 21 O 2.926242 3.504659 4.564825 1.216855 3.403865 22 O 4.564824 2.507063 2.926236 3.403867 1.216856 23 O 3.382881 2.356203 3.382878 1.409270 1.409268 21 22 23 21 O 0.000000 22 O 4.446409 0.000000 23 O 2.241655 2.241656 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237121 0.6172127 0.5227071 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0671520405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000374 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.923119696741E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.77D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458890 0.000005113 0.000250036 2 1 0.000037983 0.000000342 0.000020336 3 6 0.000608898 -0.000003017 0.000351456 4 1 0.000062539 0.000000861 0.000034395 5 6 0.000610464 0.000002978 0.000352618 6 1 0.000062964 -0.000000933 0.000034561 7 6 0.000460171 -0.000005120 0.000250842 8 1 0.000038272 -0.000000341 0.000020539 9 6 0.000295581 0.000002312 0.000131475 10 1 0.000013853 -0.000000768 0.000019143 11 1 0.000022255 -0.000000661 -0.000002764 12 6 0.000299358 -0.000001865 0.000133989 13 1 0.000014860 0.000000267 0.000018834 14 1 0.000023049 0.000001010 -0.000001717 15 6 -0.000588097 0.000002161 -0.000352313 16 1 -0.000064327 -0.000002390 -0.000035572 17 6 -0.000588351 -0.000002329 -0.000352426 18 1 -0.000064389 0.000002381 -0.000035585 19 6 -0.000349919 -0.000002758 -0.000186005 20 6 -0.000350188 0.000002722 -0.000186073 21 8 -0.000371025 -0.000002207 -0.000181566 22 8 -0.000371469 0.000002222 -0.000181594 23 8 -0.000261372 0.000000022 -0.000102609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610464 RMS 0.000223719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003521238 at pt 95 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 12.94074 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960218 -1.409098 0.681648 2 1 0 1.970642 -2.510408 0.673942 3 6 0 1.284455 -0.723780 1.617154 4 1 0 0.713593 -1.230641 2.410111 5 6 0 1.284935 0.724584 1.616995 6 1 0 0.714739 1.231996 2.410079 7 6 0 1.960766 1.409252 0.681064 8 1 0 1.971877 2.510553 0.673086 9 6 0 2.742966 0.760599 -0.397734 10 1 0 2.347174 1.127279 -1.385673 11 1 0 3.804630 1.127347 -0.326860 12 6 0 2.743561 -0.761196 -0.396769 13 1 0 2.349721 -1.129393 -1.384908 14 1 0 3.805388 -1.127064 -0.323651 15 6 0 -0.851375 0.674373 -1.575618 16 1 0 -0.350843 1.380322 -2.238727 17 6 0 -0.851376 -0.674405 -1.575648 18 1 0 -0.350857 -1.380328 -2.238795 19 6 0 -1.697305 1.136328 -0.429850 20 6 0 -1.697285 -1.136412 -0.429886 21 8 0 -2.014722 2.223160 0.015971 22 8 0 -2.014659 -2.223265 0.015913 23 8 0 -2.201575 -0.000058 0.233742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101387 0.000000 3 C 1.342194 2.133668 0.000000 4 H 2.138574 2.496448 1.100714 0.000000 5 C 2.425589 3.438709 1.448364 2.185949 0.000000 6 H 3.393238 4.312430 2.185948 2.462638 1.100714 7 C 2.818350 3.919679 2.425590 3.393240 1.342194 8 H 3.919678 5.020962 3.438710 4.312432 2.133668 9 C 2.546634 3.527671 2.896620 3.995921 2.487224 10 H 3.294961 4.197210 3.684123 4.757768 3.210379 11 H 3.294313 4.195043 3.682002 4.754537 3.207749 12 C 1.482022 2.191705 2.487222 3.495672 2.896615 13 H 2.121463 2.507942 3.211182 4.133924 3.685434 14 H 2.120101 2.505021 3.206940 4.128363 3.680679 15 C 4.164271 4.813225 4.087835 4.686602 3.841759 16 H 4.653005 5.386160 4.687138 5.437081 4.239381 17 C 3.679704 4.049117 3.841640 4.317962 4.088271 18 H 3.724364 3.892362 4.239534 4.771560 4.687599 19 C 4.592613 5.288750 4.067078 4.413655 3.640448 20 C 3.832387 4.069397 3.640249 3.726499 4.067759 21 O 5.425548 6.222758 4.704552 5.010424 3.961911 22 O 4.111656 4.049454 3.961891 3.763090 4.705380 23 O 4.416620 4.889073 3.819687 3.840459 3.820241 6 7 8 9 10 6 H 0.000000 7 C 2.138573 0.000000 8 H 2.496447 1.101386 0.000000 9 C 3.495673 1.482023 2.191706 0.000000 10 H 4.133224 2.121373 2.508542 1.125669 0.000000 11 H 4.129069 2.120192 2.504422 1.125459 1.801462 12 C 3.995914 2.546632 3.527666 1.521795 2.168270 13 H 4.759333 3.296095 4.198489 2.168230 2.256674 14 H 4.752953 3.293172 4.193746 2.167372 2.887273 15 C 4.318499 3.679782 4.049566 3.783402 3.236035 16 H 4.771672 3.724185 3.892442 3.653076 2.840955 17 C 4.687547 4.164435 4.813681 4.045493 3.675987 18 H 5.437992 4.653057 5.386381 4.188653 3.780911 19 C 3.727238 3.832767 4.070364 4.456255 4.155899 20 C 4.415044 4.593033 5.289580 4.828614 4.732386 21 O 3.763524 4.112092 4.050601 4.994580 4.710807 22 O 5.012033 5.426013 6.223615 5.631123 5.675930 23 O 3.841782 4.417164 4.890183 5.042404 4.958277 11 12 13 14 15 11 H 0.000000 12 C 2.167337 0.000000 13 H 2.886018 1.125655 0.000000 14 H 2.254414 1.125470 1.801455 0.000000 15 C 4.841794 4.046494 3.679260 5.147625 0.000000 16 H 4.581178 4.189779 3.784273 5.218119 1.090235 17 C 5.146278 3.784292 3.238891 4.843331 1.348778 18 H 5.216513 3.654013 2.843451 4.583263 2.216329 19 C 5.502906 4.829388 4.735404 5.950954 1.497259 20 C 5.950319 4.456793 4.158170 5.503707 2.303737 21 O 5.931543 5.631873 5.678947 6.724064 2.507045 22 O 6.723706 4.994859 4.712396 5.932109 3.504641 23 O 6.136759 5.042940 4.960818 6.137136 2.356200 16 17 18 19 20 16 H 0.000000 17 C 2.216328 0.000000 18 H 2.760650 1.090234 0.000000 19 C 2.268156 2.303737 3.379166 0.000000 20 C 3.379166 1.497258 2.268152 2.272740 0.000000 21 O 2.926180 3.504641 4.564816 1.216845 3.403862 22 O 4.564814 2.507043 2.926174 3.403864 1.216846 23 O 3.382862 2.356198 3.382860 1.409260 1.409259 21 22 23 21 O 0.000000 22 O 4.446425 0.000000 23 O 2.241659 2.241660 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1219966 0.6124493 0.5196544 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.5544926399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000385 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.924500749126E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.38D-07 Max=4.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.73D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433119 0.000004723 0.000231504 2 1 0.000035781 0.000000313 0.000018782 3 6 0.000568793 -0.000002835 0.000322235 4 1 0.000058012 0.000000780 0.000031343 5 6 0.000570559 0.000002782 0.000323539 6 1 0.000058494 -0.000000864 0.000031529 7 6 0.000434554 -0.000004741 0.000232395 8 1 0.000036107 -0.000000313 0.000019009 9 6 0.000286838 0.000002142 0.000125900 10 1 0.000014259 -0.000000739 0.000017910 11 1 0.000021647 -0.000000571 -0.000001801 12 6 0.000291121 -0.000001639 0.000128755 13 1 0.000015396 0.000000167 0.000017556 14 1 0.000022552 0.000000965 -0.000000616 15 6 -0.000550331 0.000002047 -0.000323945 16 1 -0.000060019 -0.000002290 -0.000032502 17 6 -0.000550611 -0.000002225 -0.000324071 18 1 -0.000060089 0.000002281 -0.000032516 19 6 -0.000331444 -0.000002616 -0.000172938 20 6 -0.000331748 0.000002587 -0.000173014 21 8 -0.000354518 -0.000002108 -0.000170114 22 8 -0.000355060 0.000002129 -0.000170180 23 8 -0.000253416 0.000000023 -0.000098759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570559 RMS 0.000210038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 14 Maximum DWI gradient std dev = 0.003508492 at pt 71 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.19958 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969844 -1.409085 0.686699 2 1 0 1.980088 -2.510389 0.678831 3 6 0 1.296935 -0.723776 1.624250 4 1 0 0.728354 -1.230640 2.418824 5 6 0 1.297458 0.724578 1.624123 6 1 0 0.729618 1.231989 2.418877 7 6 0 1.970424 1.409240 0.686141 8 1 0 1.981413 2.510534 0.678045 9 6 0 2.749439 0.760597 -0.394953 10 1 0 2.350835 1.127246 -1.381746 11 1 0 3.811304 1.127380 -0.327194 12 6 0 2.750139 -0.761190 -0.393918 13 1 0 2.353756 -1.129494 -1.380972 14 1 0 3.812206 -1.126949 -0.323645 15 6 0 -0.863443 0.674365 -1.582813 16 1 0 -0.365882 1.380345 -2.248120 17 6 0 -0.863451 -0.674402 -1.582846 18 1 0 -0.365913 -1.380357 -2.248196 19 6 0 -1.704704 1.136324 -0.433609 20 6 0 -1.704692 -1.136408 -0.433648 21 8 0 -2.020673 2.223168 0.013184 22 8 0 -2.020620 -2.223273 0.013125 23 8 0 -2.205964 -0.000057 0.232248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101379 0.000000 3 C 1.342184 2.133659 0.000000 4 H 2.138550 2.496432 1.100701 0.000000 5 C 2.425569 3.438688 1.448354 2.185933 0.000000 6 H 3.393210 4.312404 2.185932 2.462629 1.100701 7 C 2.818326 3.919648 2.425571 3.393213 1.342183 8 H 3.919646 5.020924 3.438688 4.312406 2.133659 9 C 2.546618 3.527643 2.896604 3.995891 2.487210 10 H 3.294935 4.197120 3.684156 4.757773 3.210451 11 H 3.294330 4.195092 3.681978 4.754519 3.207696 12 C 1.482013 2.191681 2.487208 3.495642 2.896598 13 H 2.121514 2.507845 3.211361 4.134079 3.685640 14 H 2.120070 2.505099 3.206779 4.128200 3.680478 15 C 4.185566 4.831496 4.111847 4.709135 3.867357 16 H 4.674366 5.404482 4.710365 5.458476 4.265090 17 C 3.703803 4.070840 3.867192 4.342419 4.112337 18 H 3.751026 3.917675 4.265208 4.795926 4.710882 19 C 4.608308 5.302238 4.087126 4.433809 3.662891 20 C 3.851200 4.086934 3.662646 3.750358 4.087859 21 O 5.437933 6.233437 4.720862 5.027230 3.981317 22 O 4.128003 4.065866 3.981255 3.785442 4.721735 23 O 4.430492 4.901452 3.838195 3.860786 3.838799 6 7 8 9 10 6 H 0.000000 7 C 2.138549 0.000000 8 H 2.496430 1.101379 0.000000 9 C 3.495644 1.482014 2.191681 0.000000 10 H 4.133286 2.121413 2.508525 1.125646 0.000000 11 H 4.129000 2.120173 2.504421 1.125468 1.801402 12 C 3.995884 2.546616 3.527637 1.521788 2.168280 13 H 4.759546 3.296221 4.198570 2.168235 2.256742 14 H 4.752723 3.293036 4.193623 2.167347 2.887314 15 C 4.343075 3.703916 4.071388 3.804125 3.252247 16 H 4.796142 3.750873 3.917851 3.677437 2.862728 17 C 4.710199 4.185775 4.832049 4.064885 3.690259 18 H 5.459497 4.674469 5.404800 4.209943 3.797306 19 C 3.751233 3.851609 4.087993 4.470130 4.164906 20 C 4.435320 4.608767 5.303152 4.841427 4.740287 21 O 3.786013 4.128463 4.067101 5.005962 4.717728 22 O 5.028945 5.438432 6.234366 5.641230 5.681660 23 O 3.862243 4.431067 4.902645 5.052524 4.963890 11 12 13 14 15 11 H 0.000000 12 C 2.167307 0.000000 13 H 2.885892 1.125630 0.000000 14 H 2.254332 1.125480 1.801394 0.000000 15 C 4.861590 4.065989 3.693916 5.166423 0.000000 16 H 4.604653 4.211155 3.801009 5.238945 1.090233 17 C 5.164921 3.805143 3.255500 4.863348 1.348767 18 H 5.237188 3.678518 2.865591 4.607037 2.216338 19 C 5.517042 4.842289 4.743683 5.964126 1.497263 20 C 5.963412 4.470782 4.167550 5.518003 2.303732 21 O 5.943784 5.642054 5.685037 6.734925 2.507026 22 O 6.734540 5.006348 4.719643 5.944510 3.504623 23 O 6.147487 5.053154 4.966805 6.147949 2.356195 16 17 18 19 20 16 H 0.000000 17 C 2.216337 0.000000 18 H 2.760703 1.090232 0.000000 19 C 2.268136 2.303732 3.379167 0.000000 20 C 3.379167 1.497262 2.268132 2.272733 0.000000 21 O 2.926120 3.504624 4.564807 1.216836 3.403859 22 O 4.564806 2.507023 2.926112 3.403861 1.216837 23 O 3.382844 2.356194 3.382841 1.409251 1.409250 21 22 23 21 O 0.000000 22 O 4.446441 0.000000 23 O 2.241663 2.241664 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203654 0.6077049 0.5165813 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.0436864835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000397 0.000000 0.000176 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.925795598820E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.37D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.69D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408701 0.000004283 0.000213943 2 1 0.000033707 0.000000282 0.000017321 3 6 0.000530040 -0.000002604 0.000294275 4 1 0.000053598 0.000000692 0.000028443 5 6 0.000532047 0.000002536 0.000295749 6 1 0.000054147 -0.000000787 0.000028652 7 6 0.000410324 -0.000004312 0.000214942 8 1 0.000034076 -0.000000280 0.000017577 9 6 0.000278977 0.000001962 0.000120790 10 1 0.000014672 -0.000000715 0.000016711 11 1 0.000021143 -0.000000470 -0.000000860 12 6 0.000283861 -0.000001395 0.000124046 13 1 0.000015963 0.000000060 0.000016308 14 1 0.000022176 0.000000921 0.000000490 15 6 -0.000515049 0.000001941 -0.000297651 16 1 -0.000056003 -0.000002196 -0.000029672 17 6 -0.000515366 -0.000002131 -0.000297792 18 1 -0.000056081 0.000002188 -0.000029688 19 6 -0.000313877 -0.000002472 -0.000160526 20 6 -0.000314229 0.000002441 -0.000160630 21 8 -0.000338374 -0.000002034 -0.000158865 22 8 -0.000339018 0.000002064 -0.000158963 23 8 -0.000245436 0.000000029 -0.000094600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532047 RMS 0.000197094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 19 Maximum DWI gradient std dev = 0.003472942 at pt 95 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.45842 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979536 -1.409073 0.691673 2 1 0 1.989584 -2.510370 0.683634 3 6 0 1.309331 -0.723773 1.631151 4 1 0 0.742890 -1.230639 2.427232 5 6 0 1.309905 0.724572 1.631063 6 1 0 0.744297 1.231983 2.427388 7 6 0 1.980154 1.409229 0.691148 8 1 0 1.991019 2.510516 0.682935 9 6 0 2.756162 0.760597 -0.392102 10 1 0 2.354903 1.127199 -1.377810 11 1 0 3.818202 1.127428 -0.327290 12 6 0 2.756989 -0.761184 -0.390982 13 1 0 2.358281 -1.129611 -1.377024 14 1 0 3.819280 -1.126818 -0.323327 15 6 0 -0.875493 0.674358 -1.589870 16 1 0 -0.380848 1.380368 -2.257313 17 6 0 -0.875509 -0.674399 -1.589906 18 1 0 -0.380900 -1.380387 -2.257399 19 6 0 -1.712180 1.136321 -0.437328 20 6 0 -1.712177 -1.136405 -0.437370 21 8 0 -2.026730 2.223176 0.010412 22 8 0 -2.026690 -2.223281 0.010351 23 8 0 -2.210495 -0.000056 0.230726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101372 0.000000 3 C 1.342174 2.133650 0.000000 4 H 2.138527 2.496416 1.100687 0.000000 5 C 2.425551 3.438667 1.448345 2.185919 0.000000 6 H 3.393184 4.312380 2.185917 2.462622 1.100687 7 C 2.818302 3.919618 2.425553 3.393186 1.342173 8 H 3.919616 5.020887 3.438668 4.312382 2.133650 9 C 2.546602 3.527616 2.896588 3.995863 2.487197 10 H 3.294895 4.197013 3.684177 4.757765 3.210521 11 H 3.294362 4.195163 3.681966 4.754515 3.207646 12 C 1.482004 2.191658 2.487195 3.495614 2.896582 13 H 2.121569 2.507737 3.211560 4.134254 3.685874 14 H 2.120035 2.505190 3.206598 4.128017 3.680250 15 C 4.206818 4.849740 4.135601 4.731309 3.892671 16 H 4.695628 5.422727 4.733315 5.479518 4.290476 17 C 3.727819 4.092497 3.892451 4.366465 4.136157 18 H 3.777500 3.942807 4.290553 4.819865 4.733900 19 C 4.624115 5.315822 4.107077 4.453714 3.685211 20 C 3.870120 4.104566 3.684909 3.773881 4.107874 21 O 5.450461 6.244235 4.737152 5.043873 4.000682 22 O 4.144512 4.082424 4.000569 3.807523 4.738081 23 O 4.444565 4.914006 3.856699 3.880909 3.857362 6 7 8 9 10 6 H 0.000000 7 C 2.138525 0.000000 8 H 2.496414 1.101371 0.000000 9 C 3.495615 1.482006 2.191658 0.000000 10 H 4.133348 2.121453 2.508515 1.125622 0.000000 11 H 4.128932 2.120153 2.504413 1.125476 1.801343 12 C 3.995855 2.546600 3.527610 1.521781 2.168292 13 H 4.759792 3.296365 4.198671 2.168240 2.256812 14 H 4.752461 3.292882 4.193483 2.167321 2.887373 15 C 4.367267 3.727974 4.093166 3.825049 3.268867 16 H 4.820207 3.777378 3.943101 3.701886 2.884781 17 C 4.732517 4.207080 4.850410 4.084481 3.704903 18 H 5.480673 4.695791 5.423162 4.231347 3.813959 19 C 3.774921 3.870564 4.105738 4.484338 4.174417 20 C 4.455374 4.624620 5.316839 4.854556 4.748628 21 O 3.808258 4.145000 4.083768 5.017690 4.725150 22 O 5.045719 5.451001 6.245253 5.651651 5.687799 23 O 3.882530 4.445178 4.915301 5.063021 4.970005 11 12 13 14 15 11 H 0.000000 12 C 2.167276 0.000000 13 H 2.885747 1.125604 0.000000 14 H 2.254249 1.125489 1.801334 0.000000 15 C 4.881614 4.085711 3.709030 5.185485 0.000000 16 H 4.628282 4.232666 3.818079 5.259977 1.090231 17 C 5.183793 3.826224 3.272603 4.883641 1.348758 18 H 5.258033 3.703143 2.888089 4.631030 2.216348 19 C 5.531484 4.855527 4.752486 5.977611 1.497266 20 C 5.976801 4.485129 4.177514 5.532640 2.303728 21 O 5.956336 5.652565 5.691615 6.746086 2.507007 22 O 6.745667 5.018205 4.727461 5.957259 3.504607 23 O 6.158554 5.063766 4.973375 6.159119 2.356190 16 17 18 19 20 16 H 0.000000 17 C 2.216346 0.000000 18 H 2.760755 1.090231 0.000000 19 C 2.268116 2.303728 3.379169 0.000000 20 C 3.379168 1.497265 2.268112 2.272726 0.000000 21 O 2.926061 3.504607 4.564799 1.216827 3.403857 22 O 4.564798 2.507005 2.926052 3.403858 1.216828 23 O 3.382827 2.356189 3.382824 1.409243 1.409241 21 22 23 21 O 0.000000 22 O 4.446457 0.000000 23 O 2.241667 2.241668 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1188203 0.6029796 0.5134880 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.5347019865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000409 0.000000 0.000177 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.927009137997E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.64D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000385593 0.000003800 0.000197342 2 1 0.000031750 0.000000247 0.000015946 3 6 0.000492719 -0.000002342 0.000267623 4 1 0.000049309 0.000000595 0.000025697 5 6 0.000495019 0.000002259 0.000269308 6 1 0.000049936 -0.000000705 0.000025933 7 6 0.000387440 -0.000003841 0.000198468 8 1 0.000032172 -0.000000246 0.000016236 9 6 0.000271891 0.000001771 0.000116094 10 1 0.000015078 -0.000000698 0.000015549 11 1 0.000020730 -0.000000359 0.000000051 12 6 0.000277486 -0.000001133 0.000119825 13 1 0.000016557 -0.000000054 0.000015092 14 1 0.000021909 0.000000879 0.000001597 15 6 -0.000482173 0.000001840 -0.000273340 16 1 -0.000052271 -0.000002108 -0.000027069 17 6 -0.000482522 -0.000002047 -0.000273496 18 1 -0.000052358 0.000002101 -0.000027086 19 6 -0.000297196 -0.000002325 -0.000148777 20 6 -0.000297611 0.000002299 -0.000148900 21 8 -0.000322640 -0.000001982 -0.000147888 22 8 -0.000323400 0.000002017 -0.000148028 23 8 -0.000237418 0.000000033 -0.000090178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495019 RMS 0.000184884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 12 Maximum DWI gradient std dev = 0.003416903 at pt 95 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 13.71725 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989294 -1.409061 0.696565 2 1 0 1.999132 -2.510352 0.688348 3 6 0 1.321615 -0.723770 1.637834 4 1 0 0.757153 -1.230639 2.435299 5 6 0 1.322254 0.724565 1.637793 6 1 0 0.758735 1.231975 2.435581 7 6 0 1.989957 1.409218 0.696078 8 1 0 2.000701 2.510499 0.687753 9 6 0 2.763157 0.760596 -0.389173 10 1 0 2.359415 1.127132 -1.373864 11 1 0 3.825348 1.127496 -0.327124 12 6 0 2.764141 -0.761178 -0.387949 13 1 0 2.363352 -1.129748 -1.373064 14 1 0 3.826640 -1.126665 -0.322652 15 6 0 -0.887533 0.674351 -1.596789 16 1 0 -0.395751 1.380390 -2.266313 17 6 0 -0.887559 -0.674398 -1.596830 18 1 0 -0.395827 -1.380417 -2.266409 19 6 0 -1.719734 1.136317 -0.441002 20 6 0 -1.719742 -1.136403 -0.441047 21 8 0 -2.032892 2.223184 0.007663 22 8 0 -2.032868 -2.223287 0.007599 23 8 0 -2.215167 -0.000055 0.229183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101365 0.000000 3 C 1.342165 2.133642 0.000000 4 H 2.138504 2.496400 1.100675 0.000000 5 C 2.425534 3.438648 1.448335 2.185905 0.000000 6 H 3.393159 4.312357 2.185903 2.462615 1.100674 7 C 2.818279 3.919588 2.425536 3.393161 1.342164 8 H 3.919586 5.020851 3.438649 4.312359 2.133641 9 C 2.546587 3.527590 2.896574 3.995837 2.487185 10 H 3.294836 4.196882 3.684182 4.757736 3.210583 11 H 3.294413 4.195258 3.681973 4.754535 3.207605 12 C 1.481996 2.191635 2.487182 3.495586 2.896567 13 H 2.121626 2.507617 3.211781 4.134450 3.686139 14 H 2.119998 2.505294 3.206396 4.127815 3.679993 15 C 4.228027 4.867958 4.159070 4.753074 3.917678 16 H 4.716791 5.440897 4.755964 5.500165 4.315517 17 C 3.751756 4.114092 3.917390 4.390051 4.159706 18 H 3.803793 3.967767 4.315543 4.843331 4.756632 19 C 4.640032 5.329502 4.126898 4.473316 3.707373 20 C 3.889145 4.122292 3.707002 3.797006 4.127773 21 O 5.463128 6.255150 4.753389 5.060302 4.019973 22 O 4.161180 4.099128 4.019798 3.829268 4.754388 23 O 4.458838 4.926737 3.875163 3.900765 3.875900 6 7 8 9 10 6 H 0.000000 7 C 2.138503 0.000000 8 H 2.496398 1.101365 0.000000 9 C 3.495588 1.481998 2.191635 0.000000 10 H 4.133406 2.121493 2.508514 1.125599 0.000000 11 H 4.128870 2.120134 2.504398 1.125484 1.801283 12 C 3.995827 2.546584 3.527583 1.521775 2.168305 13 H 4.760074 3.296531 4.198794 2.168245 2.256884 14 H 4.752165 3.292706 4.193320 2.167297 2.887455 15 C 4.391031 3.751962 4.114908 3.846208 3.285937 16 H 4.843828 3.803708 3.968203 3.726460 2.907155 17 C 4.754459 4.228355 4.868771 4.104312 3.719955 18 H 5.501484 4.717029 5.441475 4.252898 3.830901 19 C 3.798248 3.889632 4.123603 4.498907 4.184468 20 C 4.475159 4.640594 5.330645 4.868026 4.757443 21 O 3.830203 4.161703 4.100602 5.029784 4.733108 22 O 5.062310 5.463719 6.256278 5.662406 5.694375 23 O 3.902587 4.459497 4.928155 5.073920 4.976658 11 12 13 14 15 11 H 0.000000 12 C 2.167245 0.000000 13 H 2.885580 1.125578 0.000000 14 H 2.254166 1.125500 1.801273 0.000000 15 C 4.901901 4.105698 3.724658 5.204854 0.000000 16 H 4.652105 4.254348 3.835536 5.281262 1.090230 17 C 5.202928 3.847575 3.290264 4.904258 1.348749 18 H 5.279088 3.727931 2.911009 4.655299 2.216357 19 C 5.546258 4.869130 4.761867 5.991440 1.497269 20 C 5.990512 4.499869 4.188121 5.547654 2.303723 21 O 5.969219 5.663430 5.698729 6.757566 2.506990 22 O 6.757106 5.030458 4.735906 5.970383 3.504592 23 O 6.169981 5.074807 4.980586 6.170673 2.356186 16 17 18 19 20 16 H 0.000000 17 C 2.216356 0.000000 18 H 2.760807 1.090229 0.000000 19 C 2.268096 2.303724 3.379171 0.000000 20 C 3.379170 1.497268 2.268092 2.272720 0.000000 21 O 2.926004 3.504592 4.564792 1.216819 3.403854 22 O 4.564791 2.506987 2.925995 3.403856 1.216819 23 O 3.382810 2.356185 3.382806 1.409236 1.409233 21 22 23 21 O 0.000000 22 O 4.446472 0.000000 23 O 2.241671 2.241672 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1173628 0.5982735 0.5103752 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.0275438264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000421 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.928146213592E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.60D-08 Max=6.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363743 0.000003284 0.000181671 2 1 0.000029905 0.000000211 0.000014653 3 6 0.000456894 -0.000002048 0.000242312 4 1 0.000045156 0.000000494 0.000023104 5 6 0.000459543 0.000001946 0.000244247 6 1 0.000045880 -0.000000618 0.000023378 7 6 0.000365865 -0.000003339 0.000182963 8 1 0.000030391 -0.000000207 0.000014986 9 6 0.000265465 0.000001575 0.000111757 10 1 0.000015466 -0.000000690 0.000014427 11 1 0.000020390 -0.000000238 0.000000920 12 6 0.000271921 -0.000000860 0.000116064 13 1 0.000017172 -0.000000176 0.000013916 14 1 0.000021737 0.000000842 0.000002701 15 6 -0.000451593 0.000001749 -0.000250906 16 1 -0.000048811 -0.000002027 -0.000024681 17 6 -0.000452000 -0.000001975 -0.000251089 18 1 -0.000048908 0.000002021 -0.000024696 19 6 -0.000281389 -0.000002188 -0.000137667 20 6 -0.000281850 0.000002144 -0.000137822 21 8 -0.000307358 -0.000001942 -0.000137247 22 8 -0.000308253 0.000001990 -0.000137437 23 8 -0.000229366 0.000000052 -0.000085553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459543 RMS 0.000173399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.003344074 at pt 95 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.97609 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999117 -1.409050 0.701366 2 1 0 2.008731 -2.510334 0.692964 3 6 0 1.333761 -0.723768 1.644274 4 1 0 0.771091 -1.230641 2.442985 5 6 0 1.334479 0.724558 1.644291 6 1 0 0.772891 1.231968 2.443422 7 6 0 1.999837 1.409207 0.700927 8 1 0 2.010466 2.510482 0.692498 9 6 0 2.770448 0.760597 -0.386159 10 1 0 2.364405 1.127042 -1.369911 11 1 0 3.832762 1.127590 -0.326676 12 6 0 2.771625 -0.761171 -0.384807 13 1 0 2.369031 -1.129909 -1.369092 14 1 0 3.834319 -1.126486 -0.321575 15 6 0 -0.899569 0.674344 -1.603573 16 1 0 -0.410600 1.380410 -2.275122 17 6 0 -0.899608 -0.674397 -1.603619 18 1 0 -0.410705 -1.380448 -2.275232 19 6 0 -1.727367 1.136314 -0.444626 20 6 0 -1.727389 -1.136400 -0.444675 21 8 0 -2.039154 2.223191 0.004946 22 8 0 -2.039150 -2.223294 0.004877 23 8 0 -2.219981 -0.000054 0.227627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101359 0.000000 3 C 1.342156 2.133634 0.000000 4 H 2.138483 2.496385 1.100662 0.000000 5 C 2.425517 3.438629 1.448326 2.185892 0.000000 6 H 3.393134 4.312334 2.185890 2.462609 1.100662 7 C 2.818257 3.919560 2.425519 3.393137 1.342155 8 H 3.919558 5.020816 3.438630 4.312337 2.133633 9 C 2.546572 3.527565 2.896561 3.995812 2.487174 10 H 3.294751 4.196721 3.684159 4.757677 3.210631 11 H 3.294490 4.195384 3.682007 4.754587 3.207579 12 C 1.481988 2.191614 2.487170 3.495560 2.896552 13 H 2.121686 2.507482 3.212025 4.134669 3.686437 14 H 2.119957 2.505413 3.206171 4.127591 3.679701 15 C 4.249195 4.886151 4.182223 4.774380 3.942348 16 H 4.737859 5.458992 4.778287 5.520373 4.340189 17 C 3.775616 4.135626 3.941977 4.413122 4.182958 18 H 3.829908 3.992556 4.340151 4.866277 4.779056 19 C 4.656056 5.343275 4.146554 4.492556 3.729345 20 C 3.908273 4.140111 3.728889 3.819668 4.147527 21 O 5.475930 6.266180 4.769541 5.076462 4.039152 22 O 4.178001 4.115969 4.038902 3.850609 4.770627 23 O 4.473307 4.939641 3.893550 3.920289 3.894378 6 7 8 9 10 6 H 0.000000 7 C 2.138481 0.000000 8 H 2.496383 1.101358 0.000000 9 C 3.495563 1.481990 2.191614 0.000000 10 H 4.133453 2.121531 2.508527 1.125575 0.000000 11 H 4.128820 2.120115 2.504369 1.125492 1.801225 12 C 3.995800 2.546569 3.527557 1.521769 2.168319 13 H 4.760398 3.296725 4.198948 2.168249 2.256956 14 H 4.751827 3.292503 4.193128 2.167274 2.887567 15 C 4.414322 3.775884 4.136623 3.867631 3.303492 16 H 4.866965 3.829870 3.993168 3.751189 2.929890 17 C 4.775984 4.249603 4.887140 4.124406 3.735449 18 H 5.521894 4.738187 5.459746 4.274624 3.848162 19 C 3.821160 3.908813 4.141592 4.513859 4.195097 20 C 4.494627 4.656688 5.344574 4.881861 4.766761 21 O 3.851790 4.178566 4.117607 5.042263 4.741635 22 O 5.078672 5.476584 6.267443 5.673513 5.701412 23 O 3.922360 4.474025 4.941212 5.085244 4.983880 11 12 13 14 15 11 H 0.000000 12 C 2.167212 0.000000 13 H 2.885384 1.125552 0.000000 14 H 2.254083 1.125510 1.801214 0.000000 15 C 4.922485 4.125986 3.740863 5.224577 0.000000 16 H 4.676161 4.276239 3.853433 5.302850 1.090229 17 C 5.222362 3.869235 3.308549 4.925250 1.348741 18 H 5.300390 3.752924 2.934416 4.679904 2.216367 19 C 5.561387 4.883130 4.771885 6.005644 1.497272 20 C 6.004570 4.515031 4.199435 5.563079 2.303720 21 O 5.982450 5.674673 5.706431 6.769390 2.506973 22 O 6.768878 5.043135 4.745034 5.983912 3.504577 23 O 6.181790 5.086305 4.988498 6.182638 2.356182 16 17 18 19 20 16 H 0.000000 17 C 2.216365 0.000000 18 H 2.760858 1.090228 0.000000 19 C 2.268077 2.303720 3.379173 0.000000 20 C 3.379172 1.497271 2.268073 2.272714 0.000000 21 O 2.925949 3.504578 4.564786 1.216811 3.403853 22 O 4.564784 2.506970 2.925939 3.403855 1.216811 23 O 3.382794 2.356180 3.382790 1.409228 1.409226 21 22 23 21 O 0.000000 22 O 4.446485 0.000000 23 O 2.241675 2.241676 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1159945 0.5935874 0.5072435 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.5222596561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000434 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.929211600846E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=6.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343104 0.000002747 0.000166907 2 1 0.000028162 0.000000174 0.000013435 3 6 0.000422605 -0.000001729 0.000218353 4 1 0.000041153 0.000000388 0.000020660 5 6 0.000425686 0.000001611 0.000220592 6 1 0.000041990 -0.000000529 0.000020983 7 6 0.000345565 -0.000002815 0.000168409 8 1 0.000028727 -0.000000168 0.000013822 9 6 0.000259588 0.000001379 0.000107730 10 1 0.000015823 -0.000000694 0.000013352 11 1 0.000020106 -0.000000108 0.000001736 12 6 0.000267080 -0.000000579 0.000112732 13 1 0.000017809 -0.000000306 0.000012785 14 1 0.000021641 0.000000816 0.000003801 15 6 -0.000423221 0.000001664 -0.000230253 16 1 -0.000045609 -0.000001952 -0.000022491 17 6 -0.000423674 -0.000001912 -0.000230461 18 1 -0.000045717 0.000001948 -0.000022509 19 6 -0.000266402 -0.000002033 -0.000127209 20 6 -0.000266949 0.000002008 -0.000127380 21 8 -0.000292566 -0.000001926 -0.000126990 22 8 -0.000293617 0.000001973 -0.000127232 23 8 -0.000221280 0.000000044 -0.000080772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425686 RMS 0.000162627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.003263202 at pt 95 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.23492 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009002 -1.409038 0.706070 2 1 0 2.018379 -2.510317 0.697475 3 6 0 1.345739 -0.723766 1.650446 4 1 0 0.784651 -1.230644 2.450250 5 6 0 1.346555 0.724551 1.650535 6 1 0 0.786721 1.231959 2.450881 7 6 0 2.009794 1.409197 0.705690 8 1 0 2.020320 2.510466 0.697168 9 6 0 2.778057 0.760598 -0.383054 10 1 0 2.369902 1.126921 -1.365950 11 1 0 3.840464 1.127718 -0.325927 12 6 0 2.779472 -0.761163 -0.381541 13 1 0 2.375384 -1.130100 -1.365108 14 1 0 3.842350 -1.126275 -0.320045 15 6 0 -0.911608 0.674337 -1.610221 16 1 0 -0.425404 1.380430 -2.283745 17 6 0 -0.911661 -0.674397 -1.610274 18 1 0 -0.425544 -1.380479 -2.283871 19 6 0 -1.735079 1.136311 -0.448194 20 6 0 -1.735119 -1.136398 -0.448249 21 8 0 -2.045513 2.223198 0.002269 22 8 0 -2.045535 -2.223299 0.002194 23 8 0 -2.224931 -0.000053 0.226067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101352 0.000000 3 C 1.342148 2.133626 0.000000 4 H 2.138464 2.496371 1.100650 0.000000 5 C 2.425501 3.438611 1.448318 2.185879 0.000000 6 H 3.393111 4.312313 2.185877 2.462603 1.100650 7 C 2.818236 3.919532 2.425504 3.393115 1.342147 8 H 3.919530 5.020783 3.438612 4.312316 2.133625 9 C 2.546558 3.527540 2.896549 3.995788 2.487163 10 H 3.294632 4.196521 3.684100 4.757574 3.210657 11 H 3.294602 4.195550 3.682078 4.754684 3.207574 12 C 1.481980 2.191593 2.487159 3.495535 2.896538 13 H 2.121749 2.507329 3.212295 4.134912 3.686777 14 H 2.119913 2.505552 3.205919 4.127343 3.679366 15 C 4.270319 4.904315 4.205028 4.795172 3.966655 16 H 4.758829 5.477012 4.800255 5.540094 4.364467 17 C 3.799398 4.157096 3.966181 4.435622 4.205886 18 H 3.855849 4.017177 4.364351 4.888652 4.801149 19 C 4.672181 5.357136 4.166008 4.511374 3.751091 20 C 3.927496 4.158014 3.750529 3.841799 4.167102 21 O 5.488859 6.277316 4.785570 5.092294 4.058183 22 O 4.194965 4.132940 4.057841 3.871472 4.786766 23 O 4.487966 4.952710 3.911816 3.939407 3.912758 6 7 8 9 10 6 H 0.000000 7 C 2.138461 0.000000 8 H 2.496369 1.101351 0.000000 9 C 3.495538 1.481982 2.191593 0.000000 10 H 4.133485 2.121567 2.508557 1.125552 0.000000 11 H 4.128787 2.120098 2.504324 1.125499 1.801167 12 C 3.995774 2.546554 3.527531 1.521763 2.168333 13 H 4.760772 3.296951 4.199139 2.168252 2.257028 14 H 4.751439 3.292265 4.192898 2.167252 2.887717 15 C 4.437096 3.799744 4.158319 3.889346 3.321567 16 H 4.889578 3.855870 4.018008 3.776106 2.953023 17 C 4.797049 4.270826 4.905523 4.144792 3.751412 18 H 5.541867 4.759269 5.477983 4.296554 3.865766 19 C 3.843600 3.928103 4.159709 4.529217 4.206332 20 C 4.513729 4.672901 5.358630 4.896080 4.776607 21 O 3.872958 4.195583 4.134780 5.055146 4.750761 22 O 5.094757 5.489593 6.278750 5.684989 5.708929 23 O 3.941789 4.488755 4.954473 5.097010 4.991701 11 12 13 14 15 11 H 0.000000 12 C 2.167179 0.000000 13 H 2.885151 1.125525 0.000000 14 H 2.254001 1.125521 1.801155 0.000000 15 C 4.943395 4.146612 3.757711 5.244700 0.000000 16 H 4.700483 4.298375 3.871830 5.324791 1.090228 17 C 5.242124 3.891244 3.327528 4.946666 1.348733 18 H 5.321975 3.778166 2.958380 4.704907 2.216378 19 C 5.576891 4.897553 4.782600 6.020252 1.497275 20 C 6.018996 4.530649 4.211520 5.578951 2.303716 21 O 5.996042 5.686318 5.714776 6.781577 2.506958 22 O 6.781000 5.056263 4.754905 5.997874 3.504564 23 O 6.193996 5.098287 4.997174 6.195040 2.356178 16 17 18 19 20 16 H 0.000000 17 C 2.216375 0.000000 18 H 2.760909 1.090227 0.000000 19 C 2.268059 2.303717 3.379175 0.000000 20 C 3.379174 1.497274 2.268054 2.272709 0.000000 21 O 2.925897 3.504564 4.564781 1.216803 3.403851 22 O 4.564779 2.506955 2.925886 3.403853 1.216804 23 O 3.382778 2.356176 3.382774 1.409222 1.409219 21 22 23 21 O 0.000000 22 O 4.446498 0.000000 23 O 2.241678 2.241680 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1147171 0.5889225 0.5040944 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.0189476066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000447 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.930209977098E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.52D-08 Max=6.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=2.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323618 0.000002207 0.000153020 2 1 0.000026521 0.000000138 0.000012293 3 6 0.000389881 -0.000001407 0.000195731 4 1 0.000037311 0.000000283 0.000018359 5 6 0.000393494 0.000001268 0.000198349 6 1 0.000038281 -0.000000441 0.000018746 7 6 0.000326494 -0.000002286 0.000154795 8 1 0.000027178 -0.000000129 0.000012745 9 6 0.000254140 0.000001187 0.000103958 10 1 0.000016135 -0.000000714 0.000012329 11 1 0.000019854 0.000000034 0.000002485 12 6 0.000262884 -0.000000303 0.000109806 13 1 0.000018471 -0.000000443 0.000011712 14 1 0.000021599 0.000000807 0.000004899 15 6 -0.000396922 0.000001584 -0.000211271 16 1 -0.000042650 -0.000001884 -0.000020488 17 6 -0.000397439 -0.000001857 -0.000211511 18 1 -0.000042771 0.000001881 -0.000020506 19 6 -0.000252236 -0.000001898 -0.000117370 20 6 -0.000252870 0.000001875 -0.000117573 21 8 -0.000278284 -0.000001915 -0.000117157 22 8 -0.000279515 0.000001967 -0.000117459 23 8 -0.000213173 0.000000047 -0.000075894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397439 RMS 0.000152549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.003187634 at pt 95 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.49375 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018947 -1.409027 0.710666 2 1 0 2.028070 -2.510300 0.701870 3 6 0 1.357517 -0.723766 1.656325 4 1 0 0.797775 -1.230648 2.457053 5 6 0 1.358457 0.724544 1.656505 6 1 0 0.800184 1.231949 2.457926 7 6 0 2.019828 1.409188 0.710360 8 1 0 2.030270 2.510450 0.701762 9 6 0 2.786001 0.760600 -0.379852 10 1 0 2.375927 1.126759 -1.361985 11 1 0 3.848471 1.127888 -0.324866 12 6 0 2.787716 -0.761154 -0.378138 13 1 0 2.382481 -1.130330 -1.361113 14 1 0 3.850767 -1.126021 -0.318007 15 6 0 -0.923654 0.674329 -1.616735 16 1 0 -0.440169 1.380447 -2.292185 17 6 0 -0.923725 -0.674397 -1.616796 18 1 0 -0.440352 -1.380511 -2.292330 19 6 0 -1.742869 1.136309 -0.451701 20 6 0 -1.742929 -1.136397 -0.451764 21 8 0 -2.051964 2.223205 -0.000360 22 8 0 -2.052017 -2.223304 -0.000444 23 8 0 -2.230015 -0.000051 0.224512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101346 0.000000 3 C 1.342141 2.133619 0.000000 4 H 2.138445 2.496359 1.100639 0.000000 5 C 2.425486 3.438594 1.448310 2.185867 0.000000 6 H 3.393089 4.312293 2.185865 2.462598 1.100639 7 C 2.818215 3.919506 2.425489 3.393093 1.342140 8 H 3.919503 5.020751 3.438595 4.312296 2.133618 9 C 2.546544 3.527517 2.896537 3.995766 2.487153 10 H 3.294469 4.196272 3.683991 4.757413 3.210654 11 H 3.294757 4.195767 3.682199 4.754841 3.207598 12 C 1.481972 2.191573 2.487148 3.495512 2.896524 13 H 2.121815 2.507154 3.212596 4.135184 3.687166 14 H 2.119865 2.505715 3.205634 4.127066 3.678981 15 C 4.291395 4.922445 4.227450 4.815392 3.990570 16 H 4.779700 5.494950 4.821838 5.559279 4.388327 17 C 3.823098 4.178498 3.989965 4.457490 4.228461 18 H 3.881617 4.041628 4.388111 4.910403 4.822889 19 C 4.688399 5.371076 4.185218 4.529702 3.772573 20 C 3.946807 4.175993 3.771879 3.863324 4.186465 21 O 5.501907 6.288551 4.801438 5.107738 4.077028 22 O 4.212062 4.150026 4.076570 3.891782 4.802772 23 O 4.502803 4.965934 3.929916 3.958044 3.931001 6 7 8 9 10 6 H 0.000000 7 C 2.138442 0.000000 8 H 2.496355 1.101345 0.000000 9 C 3.495515 1.481975 2.191573 0.000000 10 H 4.133491 2.121600 2.508611 1.125530 0.000000 11 H 4.128779 2.120084 2.504256 1.125507 1.801111 12 C 3.995749 2.546540 3.527507 1.521757 2.168349 13 H 4.761206 3.297221 4.199379 2.168252 2.257098 14 H 4.750988 3.291984 4.192620 2.167231 2.887916 15 C 4.459307 3.823543 4.180005 3.911376 3.340183 16 H 4.911627 3.881712 4.042733 3.801236 2.976579 17 C 4.817611 4.292026 4.923926 4.165491 3.767864 18 H 5.561368 4.780277 5.496193 4.318713 3.883731 19 C 3.865514 3.947498 4.177956 4.544995 4.218197 20 C 4.532414 4.689230 5.372815 4.910701 4.786998 21 O 3.893649 4.212747 4.152122 5.068445 4.760507 22 O 5.110519 5.502741 6.290198 5.696846 5.716940 23 O 3.960816 4.503684 4.967938 5.109233 5.000137 11 12 13 14 15 11 H 0.000000 12 C 2.167145 0.000000 13 H 2.884871 1.125497 0.000000 14 H 2.253920 1.125532 1.801098 0.000000 15 C 4.964657 4.167613 3.775270 5.265269 0.000000 16 H 4.725099 4.320795 3.890790 5.347139 1.090227 17 C 5.262240 3.913642 3.347274 4.968561 1.348726 18 H 5.343873 3.803702 2.982975 4.730372 2.216388 19 C 5.592784 4.912430 4.794078 6.035294 1.497278 20 C 6.033808 4.546754 4.224448 5.595305 2.303713 21 O 6.010004 5.698387 5.723822 6.794148 2.506944 22 O 6.793489 5.069867 4.765583 6.012299 3.504551 23 O 6.206613 5.110781 5.006680 6.207902 2.356174 16 17 18 19 20 16 H 0.000000 17 C 2.216385 0.000000 18 H 2.760958 1.090226 0.000000 19 C 2.268041 2.303714 3.379178 0.000000 20 C 3.379177 1.497277 2.268035 2.272705 0.000000 21 O 2.925848 3.504552 4.564777 1.216796 3.403849 22 O 4.564774 2.506940 2.925835 3.403852 1.216797 23 O 3.382764 2.356172 3.382759 1.409216 1.409213 21 22 23 21 O 0.000000 22 O 4.446509 0.000000 23 O 2.241682 2.241683 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1135318 0.5842806 0.5009295 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.5177619825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000461 0.000000 0.000180 Rot= 1.000000 0.000001 -0.000031 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.931145896623E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.30D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.49D-08 Max=6.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305231 0.000001680 0.000139979 2 1 0.000024961 0.000000105 0.000011212 3 6 0.000358747 -0.000001087 0.000174430 4 1 0.000033633 0.000000182 0.000016186 5 6 0.000363018 0.000000921 0.000177519 6 1 0.000034768 -0.000000355 0.000016661 7 6 0.000308610 -0.000001769 0.000142103 8 1 0.000025740 -0.000000091 0.000011750 9 6 0.000248984 0.000001004 0.000100386 10 1 0.000016390 -0.000000755 0.000011368 11 1 0.000019613 0.000000187 0.000003155 12 6 0.000259273 -0.000000037 0.000107270 13 1 0.000019161 -0.000000587 0.000010718 14 1 0.000021586 0.000000823 0.000005993 15 6 -0.000372577 0.000001508 -0.000193851 16 1 -0.000039919 -0.000001821 -0.000018658 17 6 -0.000373167 -0.000001812 -0.000194126 18 1 -0.000040055 0.000001820 -0.000018676 19 6 -0.000238840 -0.000001774 -0.000108145 20 6 -0.000239573 0.000001748 -0.000108386 21 8 -0.000264531 -0.000001910 -0.000107772 22 8 -0.000265976 0.000001971 -0.000108146 23 8 -0.000205078 0.000000051 -0.000070969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373167 RMS 0.000143147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.003130389 at pt 190 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.75258 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028943 -1.409016 0.715147 2 1 0 2.037793 -2.510284 0.706136 3 6 0 1.369062 -0.723767 1.661885 4 1 0 0.810402 -1.230653 2.463351 5 6 0 1.370158 0.724535 1.662179 6 1 0 0.813240 1.231937 2.464530 7 6 0 2.029938 1.409178 0.714934 8 1 0 2.040322 2.510435 0.706281 9 6 0 2.794295 0.760604 -0.376551 10 1 0 2.382492 1.126544 -1.358017 11 1 0 3.856792 1.128113 -0.323490 12 6 0 2.796385 -0.761144 -0.374584 13 1 0 2.390394 -1.130609 -1.357106 14 1 0 3.859604 -1.125713 -0.315399 15 6 0 -0.935711 0.674320 -1.623113 16 1 0 -0.454901 1.380463 -2.300445 17 6 0 -0.935804 -0.674399 -1.623184 18 1 0 -0.455136 -1.380543 -2.300613 19 6 0 -1.750733 1.136307 -0.455142 20 6 0 -1.750819 -1.136395 -0.455213 21 8 0 -2.058500 2.223211 -0.002932 22 8 0 -2.058593 -2.223308 -0.003027 23 8 0 -2.235225 -0.000049 0.222972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101340 0.000000 3 C 1.342134 2.133612 0.000000 4 H 2.138428 2.496347 1.100628 0.000000 5 C 2.425471 3.438577 1.448302 2.185856 0.000000 6 H 3.393068 4.312273 2.185853 2.462592 1.100628 7 C 2.818195 3.919480 2.425475 3.393073 1.342133 8 H 3.919478 5.020720 3.438579 4.312277 2.133611 9 C 2.546531 3.527494 2.896526 3.995745 2.487144 10 H 3.294248 4.195958 3.683816 4.757174 3.210610 11 H 3.294970 4.196049 3.682387 4.755077 3.207664 12 C 1.481965 2.191554 2.487138 3.495489 2.896511 13 H 2.121884 2.506951 3.212935 4.135490 3.687618 14 H 2.119813 2.505907 3.205310 4.126754 3.678529 15 C 4.312416 4.940530 4.249452 4.834980 4.014064 16 H 4.800465 5.512800 4.843004 5.577874 4.411743 17 C 3.846710 4.199820 4.013294 4.478663 4.250658 18 H 3.907207 4.065901 4.411400 4.931472 4.844252 19 C 4.704699 5.385083 4.204140 4.547473 3.793753 20 C 3.966191 4.194030 3.792892 3.884168 4.205581 21 O 5.515061 6.299870 4.817102 5.122727 4.095647 22 O 4.229278 4.167210 4.095043 3.911460 4.818613 23 O 4.517804 4.979298 3.947800 3.976120 3.949067 6 7 8 9 10 6 H 0.000000 7 C 2.138424 0.000000 8 H 2.496342 1.101339 0.000000 9 C 3.495494 1.481968 2.191554 0.000000 10 H 4.133464 2.121627 2.508697 1.125508 0.000000 11 H 4.128807 2.120074 2.504158 1.125513 1.801057 12 C 3.995724 2.546525 3.527482 1.521751 2.168367 13 H 4.761717 3.297544 4.199681 2.168251 2.257167 14 H 4.750459 3.291647 4.192278 2.167214 2.888178 15 C 4.480915 3.847280 4.201686 3.933740 3.359354 16 H 4.933075 3.907398 4.067355 3.826600 3.000575 17 C 4.837632 4.313203 4.942358 4.186522 3.784812 18 H 5.580361 4.801215 5.514384 4.341120 3.902065 19 C 3.886848 3.966990 4.196335 4.561206 4.230701 20 C 4.550638 4.705669 5.387132 4.925734 4.797939 21 O 3.913807 4.230049 4.169631 5.082168 4.770885 22 O 5.125913 5.516023 6.301789 5.709095 5.725447 23 O 3.979386 4.518802 4.981608 5.121922 5.009197 11 12 13 14 15 11 H 0.000000 12 C 2.167111 0.000000 13 H 2.884530 1.125470 0.000000 14 H 2.253843 1.125544 1.801043 0.000000 15 C 4.986285 4.189025 3.793614 5.286330 0.000000 16 H 4.750024 4.343533 3.910381 5.369942 1.090226 17 C 5.282730 3.936466 3.367866 4.990985 1.348720 18 H 5.366106 3.829573 3.008274 4.756364 2.216398 19 C 5.609076 4.927787 4.806389 6.050797 1.497281 20 C 6.049021 4.563374 4.238289 5.612176 2.303711 21 O 6.024340 5.710903 5.733634 6.807120 2.506931 22 O 6.806357 5.083974 4.777134 6.027217 3.504539 23 O 6.219650 5.123811 5.017087 6.221246 2.356171 16 17 18 19 20 16 H 0.000000 17 C 2.216395 0.000000 18 H 2.761005 1.090225 0.000000 19 C 2.268024 2.303711 3.379181 0.000000 20 C 3.379180 1.497279 2.268018 2.272702 0.000000 21 O 2.925802 3.504540 4.564773 1.216789 3.403847 22 O 4.564770 2.506927 2.925787 3.403851 1.216790 23 O 3.382750 2.356169 3.382744 1.409211 1.409207 21 22 23 21 O 0.000000 22 O 4.446519 0.000000 23 O 2.241684 2.241686 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1124401 0.5796638 0.4977509 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.0189186878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000474 0.000000 0.000180 Rot= 1.000000 0.000001 -0.000027 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.932023765944E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.45D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287865 0.000001190 0.000127738 2 1 0.000023483 0.000000076 0.000010194 3 6 0.000329202 -0.000000788 0.000154407 4 1 0.000030136 0.000000090 0.000014127 5 6 0.000334289 0.000000589 0.000158079 6 1 0.000031469 -0.000000276 0.000014722 7 6 0.000291878 -0.000001284 0.000130329 8 1 0.000024411 -0.000000055 0.000010840 9 6 0.000243987 0.000000836 0.000096944 10 1 0.000016572 -0.000000826 0.000010476 11 1 0.000019358 0.000000353 0.000003727 12 6 0.000256177 0.000000200 0.000105116 13 1 0.000019895 -0.000000735 0.000009821 14 1 0.000021571 0.000000877 0.000007091 15 6 -0.000350052 0.000001434 -0.000177882 16 1 -0.000037400 -0.000001764 -0.000016987 17 6 -0.000350724 -0.000001777 -0.000178197 18 1 -0.000037552 0.000001765 -0.000017004 19 6 -0.000226190 -0.000001656 -0.000099505 20 6 -0.000227032 0.000001629 -0.000099791 21 8 -0.000251313 -0.000001917 -0.000098863 22 8 -0.000253011 0.000001980 -0.000099317 23 8 -0.000197021 0.000000057 -0.000066066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350724 RMS 0.000134396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.003108422 at pt 190 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.01141 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038982 -1.409006 0.719500 2 1 0 2.047534 -2.510268 0.710261 3 6 0 1.380339 -0.723768 1.667101 4 1 0 0.822471 -1.230660 2.469101 5 6 0 1.381635 0.724526 1.667540 6 1 0 0.825855 1.231924 2.470669 7 6 0 2.040124 1.409170 0.719406 8 1 0 2.050485 2.510420 0.710727 9 6 0 2.802946 0.760608 -0.373151 10 1 0 2.389596 1.126261 -1.354049 11 1 0 3.865432 1.128410 -0.321807 12 6 0 2.805512 -0.761133 -0.370862 13 1 0 2.399206 -1.130953 -1.353089 14 1 0 3.868896 -1.125335 -0.312153 15 6 0 -0.947781 0.674311 -1.629356 16 1 0 -0.469606 1.380475 -2.308526 17 6 0 -0.947901 -0.674403 -1.629438 18 1 0 -0.469903 -1.380576 -2.308723 19 6 0 -1.758667 1.136304 -0.458509 20 6 0 -1.758786 -1.136394 -0.458592 21 8 0 -2.065115 2.223216 -0.005440 22 8 0 -2.065256 -2.223312 -0.005548 23 8 0 -2.240554 -0.000047 0.221456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101335 0.000000 3 C 1.342128 2.133606 0.000000 4 H 2.138412 2.496336 1.100618 0.000000 5 C 2.425457 3.438561 1.448295 2.185845 0.000000 6 H 3.393048 4.312255 2.185842 2.462587 1.100617 7 C 2.818175 3.919456 2.425462 3.393054 1.342126 8 H 3.919453 5.020689 3.438564 4.312259 2.133605 9 C 2.546517 3.527472 2.896517 3.995726 2.487136 10 H 3.293951 4.195560 3.683552 4.756830 3.210511 11 H 3.295257 4.196414 3.682663 4.755417 3.207783 12 C 1.481957 2.191536 2.487128 3.495468 2.896497 13 H 2.121957 2.506710 3.213321 4.135839 3.688151 14 H 2.119755 2.506138 3.204936 4.126399 3.677994 15 C 4.333370 4.958556 4.270995 4.853871 4.037107 16 H 4.821116 5.530548 4.863718 5.595821 4.434689 17 C 3.870222 4.221046 4.036125 4.499073 4.272447 18 H 3.932613 4.089983 4.434182 4.951798 4.865215 19 C 4.721064 5.399137 4.222730 4.564613 3.814596 20 C 3.985631 4.212104 3.813520 3.904249 4.224418 21 O 5.528307 6.311258 4.832521 5.137194 4.114002 22 O 4.246594 4.184468 4.113212 3.930422 4.834256 23 O 4.532951 4.992779 3.965417 3.993550 3.966916 6 7 8 9 10 6 H 0.000000 7 C 2.138408 0.000000 8 H 2.496331 1.101334 0.000000 9 C 3.495473 1.481961 2.191536 0.000000 10 H 4.133391 2.121647 2.508823 1.125487 0.000000 11 H 4.128882 2.120071 2.504019 1.125518 1.801006 12 C 3.995700 2.546511 3.527458 1.521745 2.168386 13 H 4.762325 3.297938 4.200064 2.168246 2.257234 14 H 4.749828 3.291236 4.191852 2.167200 2.888522 15 C 4.501880 3.870953 4.223373 3.956444 3.379073 16 H 4.953887 3.932930 4.091884 3.852208 3.025010 17 C 4.857074 4.334355 4.960825 4.207893 3.802251 18 H 5.598815 4.822083 5.532565 4.363788 3.920761 19 C 3.907554 3.986572 4.214848 4.577853 4.243840 20 C 4.568355 4.722213 5.401583 4.941185 4.809420 21 O 3.933380 4.247477 4.187307 5.096316 4.781893 22 O 5.140898 5.529433 6.313524 5.721739 5.734439 23 O 3.997446 4.534099 4.995483 5.135080 5.018872 11 12 13 14 15 11 H 0.000000 12 C 2.167074 0.000000 13 H 2.884109 1.125442 0.000000 14 H 2.253769 1.125556 1.800991 0.000000 15 C 5.008284 4.210881 3.812824 5.307931 0.000000 16 H 4.775264 4.366626 3.930676 5.393254 1.090226 17 C 5.303603 3.959752 3.389384 5.013991 1.348714 18 H 5.388689 3.855821 3.034359 4.782950 2.216409 19 C 5.625766 4.943650 4.819609 6.066786 1.497283 20 C 6.064641 4.580538 4.253122 5.629597 2.303709 21 O 6.039046 5.723886 5.744281 6.820509 2.506919 22 O 6.819613 5.098608 4.789628 6.042658 3.504529 23 O 6.233107 5.137399 5.028470 6.235093 2.356168 16 17 18 19 20 16 H 0.000000 17 C 2.216405 0.000000 18 H 2.761051 1.090225 0.000000 19 C 2.268009 2.303709 3.379185 0.000000 20 C 3.379183 1.497282 2.268001 2.272699 0.000000 21 O 2.925759 3.504530 4.564770 1.216782 3.403846 22 O 4.564766 2.506915 2.925743 3.403849 1.216783 23 O 3.382737 2.356166 3.382731 1.409206 1.409202 21 22 23 21 O 0.000000 22 O 4.446527 0.000000 23 O 2.241687 2.241688 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114432 0.5750752 0.4945614 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.5226979581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000488 0.000000 0.000179 Rot= 1.000000 0.000001 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.932847819806E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.41D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271449 0.000000760 0.000116248 2 1 0.000022080 0.000000054 0.000009230 3 6 0.000301237 -0.000000521 0.000135610 4 1 0.000026828 0.000000015 0.000012162 5 6 0.000307357 0.000000283 0.000140028 6 1 0.000028392 -0.000000207 0.000012920 7 6 0.000276245 -0.000000852 0.000119457 8 1 0.000023190 -0.000000024 0.000010011 9 6 0.000239006 0.000000680 0.000093565 10 1 0.000016658 -0.000000934 0.000009664 11 1 0.000019062 0.000000534 0.000004180 12 6 0.000253543 0.000000394 0.000103338 13 1 0.000020691 -0.000000882 0.000009057 14 1 0.000021515 0.000000983 0.000008199 15 6 -0.000329202 0.000001362 -0.000163249 16 1 -0.000035074 -0.000001710 -0.000015462 17 6 -0.000329971 -0.000001750 -0.000163612 18 1 -0.000035245 0.000001715 -0.000015479 19 6 -0.000214235 -0.000001550 -0.000091435 20 6 -0.000215219 0.000001519 -0.000091773 21 8 -0.000238638 -0.000001925 -0.000090440 22 8 -0.000240625 0.000001993 -0.000090991 23 8 -0.000189042 0.000000061 -0.000061230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329971 RMS 0.000126269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 26 Maximum DWI gradient std dev = 0.003126226 at pt 190 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 15.27023 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049052 -1.408995 0.723716 2 1 0 2.057276 -2.510253 0.714226 3 6 0 1.391312 -0.723771 1.671946 4 1 0 0.833916 -1.230669 2.474257 5 6 0 1.392865 0.724516 1.672572 6 1 0 0.838000 1.231908 2.476323 7 6 0 2.050384 1.409161 0.723774 8 1 0 2.060768 2.510406 0.715103 9 6 0 2.811954 0.760614 -0.369655 10 1 0 2.397214 1.125887 -1.350086 11 1 0 3.874385 1.128799 -0.319842 12 6 0 2.815126 -0.761120 -0.366956 13 1 0 2.409003 -1.131381 -1.349060 14 1 0 3.878677 -1.124866 -0.308192 15 6 0 -0.959863 0.674301 -1.635462 16 1 0 -0.484281 1.380485 -2.316430 17 6 0 -0.960015 -0.674407 -1.635558 18 1 0 -0.484655 -1.380610 -2.316661 19 6 0 -1.766666 1.136302 -0.461797 20 6 0 -1.766824 -1.136394 -0.461894 21 8 0 -2.071799 2.223221 -0.007875 22 8 0 -2.072002 -2.223314 -0.008001 23 8 0 -2.245994 -0.000044 0.219973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101329 0.000000 3 C 1.342122 2.133601 0.000000 4 H 2.138398 2.496327 1.100609 0.000000 5 C 2.425444 3.438546 1.448288 2.185835 0.000000 6 H 3.393029 4.312237 2.185831 2.462582 1.100608 7 C 2.818157 3.919432 2.425450 3.393036 1.342121 8 H 3.919428 5.020660 3.438549 4.312242 2.133599 9 C 2.546504 3.527451 2.896508 3.995708 2.487128 10 H 3.293554 4.195051 3.683171 4.756349 3.210339 11 H 3.295642 4.196890 3.683054 4.755895 3.207975 12 C 1.481951 2.191519 2.487119 3.495448 2.896483 13 H 2.122036 2.506422 3.213770 4.136243 3.688787 14 H 2.119691 2.506419 3.204497 4.125988 3.677350 15 C 4.354241 4.976499 4.292037 4.871996 4.059672 16 H 4.841638 5.548174 4.883942 5.613061 4.457141 17 C 3.893620 4.242152 4.058418 4.518649 4.293804 18 H 3.957823 4.113852 4.456419 4.971318 4.885756 19 C 4.737476 5.413217 4.240938 4.581047 3.835066 20 C 4.005108 4.230188 3.833713 3.923483 4.242943 21 O 5.541626 6.322694 4.847649 5.151069 4.132059 22 O 4.263989 4.201771 4.131028 3.948583 4.849673 23 O 4.548221 5.006352 3.982713 4.010247 3.984511 6 7 8 9 10 6 H 0.000000 7 C 2.138392 0.000000 8 H 2.496320 1.101328 0.000000 9 C 3.495455 1.481955 2.191518 0.000000 10 H 4.133255 2.121658 2.509003 1.125469 0.000000 11 H 4.129020 2.120075 2.503828 1.125523 1.800957 12 C 3.995675 2.546496 3.527434 1.521740 2.168407 13 H 4.763060 3.298424 4.200554 2.168236 2.257299 14 H 4.749065 3.290730 4.191316 2.167190 2.888973 15 C 4.522169 3.894561 4.245074 3.979488 3.399314 16 H 4.974031 3.958307 4.116332 3.878059 3.049861 17 C 4.875906 4.355480 4.979335 4.229604 3.820149 18 H 5.616704 4.842880 5.550746 4.386719 3.939792 19 C 3.927592 4.006233 4.233498 4.594931 4.257588 20 C 4.585530 4.738855 5.416174 4.957052 4.821412 21 O 3.952325 4.265020 4.205150 5.110885 4.793511 22 O 5.155438 5.542963 6.325407 5.734775 5.743886 23 O 4.014953 4.549565 5.009563 5.148699 5.029134 11 12 13 14 15 11 H 0.000000 12 C 2.167036 0.000000 13 H 2.883583 1.125415 0.000000 14 H 2.253700 1.125569 1.800942 0.000000 15 C 5.030644 4.233212 3.832985 5.330114 0.000000 16 H 4.800800 4.390104 3.951755 5.417122 1.090225 17 C 5.324856 3.983536 3.411919 5.037634 1.348709 18 H 5.411622 3.882483 3.061311 4.810200 2.216419 19 C 5.642842 4.960043 4.833822 6.083286 1.497286 20 C 6.080668 4.598273 4.269031 5.647605 2.303707 21 O 6.054105 5.737357 5.755842 6.834328 2.506909 22 O 6.833259 5.113793 4.803141 6.058653 3.504519 23 O 6.246978 5.151569 5.040911 6.249462 2.356165 16 17 18 19 20 16 H 0.000000 17 C 2.216414 0.000000 18 H 2.761095 1.090224 0.000000 19 C 2.267994 2.303708 3.379189 0.000000 20 C 3.379186 1.497284 2.267985 2.272697 0.000000 21 O 2.925720 3.504520 4.564768 1.216776 3.403844 22 O 4.564764 2.506904 2.925701 3.403848 1.216777 23 O 3.382726 2.356163 3.382719 1.409202 1.409197 21 22 23 21 O 0.000000 22 O 4.446535 0.000000 23 O 2.241688 2.241690 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1105419 0.5705180 0.4913641 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.0294457506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000502 0.000000 0.000178 Rot= 1.000000 0.000001 -0.000019 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.933622099102E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.38D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=2.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255911 0.000000417 0.000105453 2 1 0.000020732 0.000000044 0.000008307 3 6 0.000274833 -0.000000311 0.000117979 4 1 0.000023713 -0.000000037 0.000010266 5 6 0.000282247 0.000000019 0.000123329 6 1 0.000025560 -0.000000149 0.000011254 7 6 0.000261679 -0.000000493 0.000109490 8 1 0.000022076 0.000000000 0.000009269 9 6 0.000233868 0.000000535 0.000090159 10 1 0.000016629 -0.000001091 0.000008938 11 1 0.000018697 0.000000734 0.000004492 12 6 0.000251343 0.000000524 0.000101945 13 1 0.000021576 -0.000001023 0.000008468 14 1 0.000021367 0.000001161 0.000009328 15 6 -0.000309882 0.000001290 -0.000149839 16 1 -0.000032924 -0.000001659 -0.000014071 17 6 -0.000310762 -0.000001731 -0.000150257 18 1 -0.000033115 0.000001670 -0.000014086 19 6 -0.000202934 -0.000001439 -0.000083923 20 6 -0.000204087 0.000001413 -0.000084318 21 8 -0.000226509 -0.000001946 -0.000082508 22 8 -0.000228836 0.000002013 -0.000083169 23 8 -0.000181183 0.000000059 -0.000056508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310762 RMS 0.000118734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 28 Maximum DWI gradient std dev = 0.003178971 at pt 143 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.52906 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.059136 -1.408984 0.727781 2 1 0 2.066990 -2.510237 0.718010 3 6 0 1.401945 -0.723775 1.676394 4 1 0 0.844669 -1.230681 2.478772 5 6 0 1.403829 0.724505 1.677261 6 1 0 0.849658 1.231889 2.481482 7 6 0 2.060718 1.409154 0.728036 8 1 0 2.071188 2.510393 0.719421 9 6 0 2.821311 0.760622 -0.366074 10 1 0 2.405298 1.125395 -1.346133 11 1 0 3.883635 1.129310 -0.317643 12 6 0 2.825260 -0.761104 -0.362845 13 1 0 2.419887 -1.131918 -1.345019 14 1 0 3.888985 -1.124276 -0.303423 15 6 0 -0.971954 0.674289 -1.641428 16 1 0 -0.498926 1.380492 -2.324154 17 6 0 -0.972145 -0.674414 -1.641542 18 1 0 -0.499392 -1.380645 -2.324426 19 6 0 -1.774721 1.136301 -0.465001 20 6 0 -1.774929 -1.136394 -0.465115 21 8 0 -2.078543 2.223225 -0.010230 22 8 0 -2.078822 -2.223315 -0.010379 23 8 0 -2.251535 -0.000041 0.218532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101324 0.000000 3 C 1.342117 2.133595 0.000000 4 H 2.138386 2.496320 1.100600 0.000000 5 C 2.425431 3.438532 1.448282 2.185825 0.000000 6 H 3.393010 4.312219 2.185820 2.462576 1.100598 7 C 2.818138 3.919409 2.425438 3.393019 1.342115 8 H 3.919405 5.020632 3.438536 4.312226 2.133593 9 C 2.546491 3.527430 2.896500 3.995691 2.487122 10 H 3.293026 4.194396 3.682637 4.755686 3.210071 11 H 3.296156 4.197509 3.683598 4.756554 3.208262 12 C 1.481944 2.191504 2.487110 3.495430 2.896469 13 H 2.122122 2.506070 3.214299 4.136718 3.689560 14 H 2.119619 2.506767 3.203973 4.125505 3.676561 15 C 4.375007 4.994330 4.312531 4.889282 4.081735 16 H 4.862012 5.565650 4.903634 5.629526 4.479075 17 C 3.916880 4.263106 4.080126 4.537315 4.314705 18 H 3.982818 4.137477 4.478071 4.989960 4.905855 19 C 4.753911 5.427291 4.258716 4.596695 3.855132 20 C 4.024595 4.248243 3.853419 3.941784 4.261130 21 O 5.554997 6.334148 4.862438 5.164278 4.149783 22 O 4.281438 4.219079 4.148441 3.965854 4.864836 23 O 4.563589 5.019982 3.999634 4.026120 4.001818 6 7 8 9 10 6 H 0.000000 7 C 2.138378 0.000000 8 H 2.496311 1.101323 0.000000 9 C 3.495437 1.481949 2.191502 0.000000 10 H 4.133037 2.121658 2.509255 1.125452 0.000000 11 H 4.129242 2.120090 2.503569 1.125526 1.800913 12 C 3.995650 2.546481 3.527409 1.521735 2.168432 13 H 4.763960 3.299031 4.201182 2.168222 2.257361 14 H 4.748128 3.290096 4.190634 2.167185 2.889565 15 C 4.541760 3.918097 4.266801 4.002854 3.420018 16 H 4.993486 3.983524 4.140713 3.904138 3.075080 17 C 4.894107 4.376575 4.997901 4.251642 3.838450 18 H 5.634007 4.863607 5.568937 4.409903 3.959106 19 C 3.946931 4.025963 4.252293 4.612422 4.271893 20 C 4.602137 4.755587 5.430911 4.973319 4.833857 21 O 3.970610 4.282666 4.223165 5.125856 4.805694 22 O 5.169508 5.556607 6.337443 5.748191 5.753732 23 O 4.031873 4.565189 5.023853 5.162765 5.039928 11 12 13 14 15 11 H 0.000000 12 C 2.166995 0.000000 13 H 2.882918 1.125387 0.000000 14 H 2.253637 1.125582 1.800897 0.000000 15 C 5.053335 4.256050 3.854196 5.352926 0.000000 16 H 4.826595 4.413998 3.973711 5.441597 1.090225 17 C 5.346469 4.007850 3.435566 5.061968 1.348704 18 H 5.434886 3.909596 3.089222 4.838185 2.216429 19 C 5.660279 4.976988 4.849122 6.100318 1.497288 20 C 6.097090 4.616605 4.286109 5.666234 2.303705 21 O 6.069491 5.751334 5.768407 6.848585 2.506900 22 O 6.847291 5.129553 4.817757 6.075235 3.504510 23 O 6.261248 5.166340 5.054505 6.264370 2.356163 16 17 18 19 20 16 H 0.000000 17 C 2.216424 0.000000 18 H 2.761137 1.090224 0.000000 19 C 2.267980 2.303707 3.379193 0.000000 20 C 3.379190 1.497286 2.267970 2.272695 0.000000 21 O 2.925685 3.504512 4.564767 1.216770 3.403842 22 O 4.564762 2.506894 2.925663 3.403847 1.216772 23 O 3.382715 2.356160 3.382707 1.409199 1.409193 21 22 23 21 O 0.000000 22 O 4.446540 0.000000 23 O 2.241689 2.241691 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1097371 0.5659962 0.4881625 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.5395739430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000515 0.000000 0.000177 Rot= 1.000000 0.000001 -0.000015 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.934350433367E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241167 0.000000184 0.000095274 2 1 0.000019433 0.000000049 0.000007418 3 6 0.000249937 -0.000000162 0.000101429 4 1 0.000020800 -0.000000056 0.000008409 5 6 0.000259004 -0.000000199 0.000107981 6 1 0.000022982 -0.000000105 0.000009718 7 6 0.000248147 -0.000000228 0.000100424 8 1 0.000021071 0.000000015 0.000008615 9 6 0.000228406 0.000000385 0.000086622 10 1 0.000016456 -0.000001310 0.000008310 11 1 0.000018231 0.000000956 0.000004631 12 6 0.000249565 0.000000559 0.000100953 13 1 0.000022596 -0.000001145 0.000008116 14 1 0.000021059 0.000001445 0.000010496 15 6 -0.000291938 0.000001216 -0.000137541 16 1 -0.000030932 -0.000001610 -0.000012801 17 6 -0.000292946 -0.000001720 -0.000138021 18 1 -0.000031144 0.000001626 -0.000012813 19 6 -0.000192267 -0.000001347 -0.000076935 20 6 -0.000193595 0.000001317 -0.000077390 21 8 -0.000214906 -0.000001964 -0.000075071 22 8 -0.000217641 0.000002029 -0.000075873 23 8 -0.000173486 0.000000063 -0.000051949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292946 RMS 0.000111760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 30 Maximum DWI gradient std dev = 0.003254253 at pt 143 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.78788 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.069216 -1.408973 0.731679 2 1 0 2.076640 -2.510221 0.721587 3 6 0 1.412197 -0.723781 1.680419 4 1 0 0.854659 -1.230694 2.482598 5 6 0 1.414516 0.724492 1.681600 6 1 0 0.860825 1.231866 2.486147 7 6 0 2.071126 1.409147 0.732193 8 1 0 2.081762 2.510380 0.723693 9 6 0 2.830994 0.760632 -0.362422 10 1 0 2.413765 1.124745 -1.342193 11 1 0 3.893148 1.129980 -0.315286 12 6 0 2.835945 -0.761085 -0.358508 13 1 0 2.431973 -1.132602 -1.340961 14 1 0 3.899859 -1.123526 -0.297738 15 6 0 -0.984046 0.674276 -1.647251 16 1 0 -0.513532 1.380494 -2.331696 17 6 0 -0.984286 -0.674423 -1.647386 18 1 0 -0.514110 -1.380682 -2.332018 19 6 0 -1.782825 1.136299 -0.468113 20 6 0 -1.783093 -1.136395 -0.468250 21 8 0 -2.085337 2.223228 -0.012499 22 8 0 -2.085710 -2.223316 -0.012677 23 8 0 -2.257168 -0.000038 0.217140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101319 0.000000 3 C 1.342113 2.133591 0.000000 4 H 2.138375 2.496315 1.100591 0.000000 5 C 2.425419 3.438518 1.448276 2.185816 0.000000 6 H 3.392992 4.312203 2.185810 2.462571 1.100589 7 C 2.818121 3.919386 2.425428 3.393003 1.342110 8 H 3.919382 5.020605 3.438523 4.312211 2.133588 9 C 2.546478 3.527408 2.896492 3.995675 2.487115 10 H 3.292323 4.193546 3.681898 4.754780 3.209677 11 H 3.296839 4.198318 3.684343 4.757452 3.208674 12 C 1.481938 2.191490 2.487101 3.495413 2.896453 13 H 2.122219 2.505634 3.214936 4.137288 3.690514 14 H 2.119537 2.507205 3.203336 4.124924 3.675579 15 C 4.395640 5.012008 4.332429 4.905650 4.103276 16 H 4.882211 5.582938 4.922750 5.645146 4.500472 17 C 3.939973 4.283860 4.101201 4.554988 4.335130 18 H 4.007570 4.160812 4.499092 5.007650 4.925494 19 C 4.770338 5.441320 4.276009 4.611472 3.874769 20 C 4.044059 4.266222 3.872584 3.959057 4.278955 21 O 5.568393 6.345587 4.876841 5.176742 4.167151 22 O 4.298911 4.236345 4.165397 3.982143 4.879726 23 O 4.579023 5.033625 4.016122 4.041074 4.018812 6 7 8 9 10 6 H 0.000000 7 C 2.138366 0.000000 8 H 2.496303 1.101318 0.000000 9 C 3.495422 1.481943 2.191487 0.000000 10 H 4.132709 2.121642 2.509601 1.125438 0.000000 11 H 4.129574 2.120121 2.503218 1.125527 1.800872 12 C 3.995624 2.546465 3.527383 1.521730 2.168462 13 H 4.765078 3.299798 4.201995 2.168200 2.257421 14 H 4.746958 3.289294 4.189758 2.167188 2.890343 15 C 4.560640 3.941557 4.288571 4.026509 3.441091 16 H 5.012240 4.008577 4.165044 3.930410 3.100579 17 C 4.911666 4.397635 5.016536 4.273976 3.857058 18 H 5.650714 4.884259 5.587154 4.433313 3.978615 19 C 3.965560 4.045753 4.271245 4.630294 4.286667 20 C 4.618162 4.772405 5.445806 4.989961 4.846664 21 O 3.988220 4.300404 4.241362 5.141201 4.818368 22 O 5.183095 5.570359 6.349642 5.761966 5.763888 23 O 4.048192 4.580961 5.038364 5.177249 5.051165 11 12 13 14 15 11 H 0.000000 12 C 2.166950 0.000000 13 H 2.882068 1.125359 0.000000 14 H 2.253584 1.125598 1.800857 0.000000 15 C 5.076300 4.279422 3.876572 5.376412 0.000000 16 H 4.852576 4.438335 3.996649 5.466728 1.090225 17 C 5.368400 4.032726 3.460441 5.087053 1.348699 18 H 5.458439 3.937196 3.118196 4.866986 2.216439 19 C 5.678033 4.994508 4.865624 6.117902 1.497290 20 C 6.113883 4.635559 4.304465 5.685524 2.303704 21 O 6.085158 5.765835 5.782084 6.863286 2.506892 22 O 6.861699 5.145912 4.833576 6.092441 3.504502 23 O 6.275890 5.181733 5.069362 6.279833 2.356160 16 17 18 19 20 16 H 0.000000 17 C 2.216432 0.000000 18 H 2.761176 1.090224 0.000000 19 C 2.267967 2.303706 3.379197 0.000000 20 C 3.379193 1.497288 2.267956 2.272694 0.000000 21 O 2.925653 3.504505 4.564767 1.216764 3.403840 22 O 4.564760 2.506886 2.925628 3.403846 1.216766 23 O 3.382705 2.356158 3.382697 1.409196 1.409189 21 22 23 21 O 0.000000 22 O 4.446544 0.000000 23 O 2.241689 2.241691 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1090294 0.5615143 0.4849609 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.0535607174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000528 0.000000 0.000175 Rot= 1.000000 0.000002 -0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.935036430157E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.31D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=2.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227124 0.000000092 0.000085605 2 1 0.000018171 0.000000076 0.000006548 3 6 0.000226489 -0.000000100 0.000085875 4 1 0.000018095 -0.000000026 0.000006556 5 6 0.000237667 -0.000000359 0.000093963 6 1 0.000020680 -0.000000076 0.000008317 7 6 0.000235628 -0.000000070 0.000092278 8 1 0.000020178 0.000000016 0.000008054 9 6 0.000222425 0.000000209 0.000082817 10 1 0.000016106 -0.000001617 0.000007790 11 1 0.000017627 0.000001204 0.000004556 12 6 0.000248247 0.000000468 0.000100393 13 1 0.000023810 -0.000001231 0.000008093 14 1 0.000020495 0.000001877 0.000011726 15 6 -0.000275224 0.000001139 -0.000126244 16 1 -0.000029079 -0.000001562 -0.000011643 17 6 -0.000276373 -0.000001711 -0.000126799 18 1 -0.000029313 0.000001585 -0.000011649 19 6 -0.000182171 -0.000001261 -0.000070432 20 6 -0.000183721 0.000001219 -0.000070977 21 8 -0.000203835 -0.000001983 -0.000068137 22 8 -0.000207038 0.000002046 -0.000069094 23 8 -0.000165988 0.000000064 -0.000047595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276373 RMS 0.000105313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 30 Maximum DWI gradient std dev = 0.003359469 at pt 143 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.04670 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079265 -1.408962 0.735395 2 1 0 2.086180 -2.510205 0.724923 3 6 0 1.422030 -0.723789 1.683994 4 1 0 0.863806 -1.230710 2.485681 5 6 0 1.424919 0.724478 1.685587 6 1 0 0.871516 1.231838 2.490329 7 6 0 2.081611 1.409141 0.736250 8 1 0 2.092522 2.510368 0.727943 9 6 0 2.840965 0.760643 -0.358726 10 1 0 2.422485 1.123886 -1.338275 11 1 0 3.902871 1.130859 -0.312889 12 6 0 2.847216 -0.761061 -0.353917 13 1 0 2.445406 -1.133480 -1.336883 14 1 0 3.911344 -1.122562 -0.291000 15 6 0 -0.996130 0.674261 -1.652927 16 1 0 -0.528085 1.380491 -2.339050 17 6 0 -0.996428 -0.674434 -1.653087 18 1 0 -0.528799 -1.380722 -2.339433 19 6 0 -1.790965 1.136297 -0.471129 20 6 0 -1.791308 -1.136396 -0.471294 21 8 0 -2.092169 2.223231 -0.014675 22 8 0 -2.092660 -2.223315 -0.014891 23 8 0 -2.262882 -0.000033 0.215803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101315 0.000000 3 C 1.342109 2.133587 0.000000 4 H 2.138367 2.496312 1.100584 0.000000 5 C 2.425407 3.438505 1.448271 2.185808 0.000000 6 H 3.392975 4.312187 2.185800 2.462565 1.100581 7 C 2.818104 3.919365 2.425418 3.392988 1.342106 8 H 3.919359 5.020578 3.438512 4.312198 2.133584 9 C 2.546463 3.527385 2.896484 3.995660 2.487109 10 H 3.291387 4.192434 3.680886 4.753550 3.209113 11 H 3.297747 4.199377 3.685354 4.758668 3.209252 12 C 1.481933 2.191478 2.487091 3.495396 2.896434 13 H 2.122331 2.505087 3.215718 4.137983 3.691710 14 H 2.119440 2.507763 3.202546 4.124214 3.674338 15 C 4.416101 5.029476 4.351676 4.921011 4.124278 16 H 4.902197 5.599985 4.941238 5.659837 4.521314 17 C 3.962860 4.304353 4.121588 4.571576 4.355068 18 H 4.032043 4.183793 4.519432 5.024299 4.944661 19 C 4.786724 5.455252 4.292764 4.625285 3.893961 20 C 4.063462 4.284063 3.891151 3.975201 4.296406 21 O 5.581782 6.356966 4.890808 5.188379 4.184143 22 O 4.316370 4.253508 4.181846 3.997351 4.894330 23 O 4.594485 5.047227 4.032120 4.055008 4.035475 6 7 8 9 10 6 H 0.000000 7 C 2.138354 0.000000 8 H 2.496297 1.101313 0.000000 9 C 3.495407 1.481938 2.191473 0.000000 10 H 4.132235 2.121607 2.510072 1.125427 0.000000 11 H 4.130054 2.120171 2.502747 1.125525 1.800835 12 C 3.995594 2.546446 3.527355 1.521725 2.168498 13 H 4.766488 3.300779 4.203053 2.168169 2.257482 14 H 4.745476 3.288265 4.188620 2.167201 2.891368 15 C 4.578816 3.964934 4.310406 4.050397 3.462384 16 H 5.030296 4.033460 4.189349 3.956816 3.126222 17 C 4.928588 4.418658 5.035263 4.296557 3.875826 18 H 5.666829 4.904834 5.605417 4.456900 3.998182 19 C 3.983487 4.065594 4.290375 4.648497 4.301774 20 C 4.633613 4.789303 5.460878 5.006933 4.859690 21 O 4.005163 4.318225 4.259761 5.156873 4.831416 22 O 5.196205 5.584217 6.362020 5.776061 5.774222 23 O 4.063917 4.596874 5.053112 5.192106 5.062709 11 12 13 14 15 11 H 0.000000 12 C 2.166900 0.000000 13 H 2.880972 1.125331 0.000000 14 H 2.253543 1.125615 1.800823 0.000000 15 C 5.099451 4.303357 3.900254 5.400621 0.000000 16 H 4.878629 4.463144 4.020701 5.492568 1.090226 17 C 5.390580 4.058195 3.486679 5.112956 1.348695 18 H 5.482210 3.965316 3.148354 4.896692 2.216448 19 C 5.696038 5.012627 4.883468 6.136059 1.497292 20 C 6.131005 4.655164 4.324234 5.705518 2.303702 21 O 6.101042 5.780883 5.797010 6.878434 2.506886 22 O 6.876458 5.162896 4.850716 6.110315 3.504495 23 O 6.290862 5.197773 5.085618 6.295870 2.356159 16 17 18 19 20 16 H 0.000000 17 C 2.216440 0.000000 18 H 2.761213 1.090225 0.000000 19 C 2.267956 2.303705 3.379202 0.000000 20 C 3.379196 1.497290 2.267944 2.272693 0.000000 21 O 2.925626 3.504498 4.564767 1.216758 3.403838 22 O 4.564759 2.506879 2.925597 3.403845 1.216761 23 O 3.382697 2.356156 3.382687 1.409194 1.409186 21 22 23 21 O 0.000000 22 O 4.446546 0.000000 23 O 2.241689 2.241691 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084192 0.5570773 0.4817638 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.5719571104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000540 0.000000 0.000174 Rot= 1.000000 0.000002 -0.000007 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.935683478370E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.28D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213706 0.000000161 0.000076311 2 1 0.000016923 0.000000136 0.000005679 3 6 0.000204396 -0.000000118 0.000071210 4 1 0.000015600 0.000000070 0.000004658 5 6 0.000218289 -0.000000473 0.000081290 6 1 0.000018658 -0.000000059 0.000007058 7 6 0.000224118 -0.000000030 0.000085067 8 1 0.000019406 -0.000000006 0.000007595 9 6 0.000215720 -0.000000039 0.000078566 10 1 0.000015542 -0.000002048 0.000007406 11 1 0.000016829 0.000001475 0.000004217 12 6 0.000247477 0.000000203 0.000100307 13 1 0.000025318 -0.000001244 0.000008541 14 1 0.000019531 0.000002526 0.000013047 15 6 -0.000259581 0.000001054 -0.000115844 16 1 -0.000027345 -0.000001510 -0.000010585 17 6 -0.000260901 -0.000001706 -0.000116487 18 1 -0.000027603 0.000001543 -0.000010585 19 6 -0.000172615 -0.000001175 -0.000064407 20 6 -0.000174422 0.000001133 -0.000065043 21 8 -0.000193279 -0.000002003 -0.000061690 22 8 -0.000197029 0.000002053 -0.000062836 23 8 -0.000158739 0.000000058 -0.000043472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260901 RMS 0.000099359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 43 Maximum DWI gradient std dev = 0.003663696 at pt 67 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 16.30552 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.089249 -1.408950 0.738907 2 1 0 2.095544 -2.510188 0.727972 3 6 0 1.431400 -0.723799 1.687091 4 1 0 0.872024 -1.230729 2.487960 5 6 0 1.435042 0.724461 1.689230 6 1 0 0.881768 1.231805 2.494060 7 6 0 2.092179 1.409135 0.740215 8 1 0 2.103507 2.510356 0.732204 9 6 0 2.851164 0.760656 -0.355023 10 1 0 2.431269 1.122745 -1.334385 11 1 0 3.912727 1.132015 -0.310623 12 6 0 2.859113 -0.761031 -0.349036 13 1 0 2.460366 -1.134616 -1.332774 14 1 0 3.923490 -1.121311 -0.283033 15 6 0 -1.008189 0.674243 -1.658447 16 1 0 -0.542566 1.380483 -2.346207 17 6 0 -1.008558 -0.674448 -1.658639 18 1 0 -0.543445 -1.380764 -2.346664 19 6 0 -1.799130 1.136295 -0.474044 20 6 0 -1.799564 -1.136399 -0.474242 21 8 0 -2.099026 2.223234 -0.016754 22 8 0 -2.099663 -2.223313 -0.017017 23 8 0 -2.268667 -0.000029 0.214526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101310 0.000000 3 C 1.342107 2.133584 0.000000 4 H 2.138360 2.496312 1.100577 0.000000 5 C 2.425395 3.438493 1.448266 2.185801 0.000000 6 H 3.392957 4.312172 2.185791 2.462561 1.100573 7 C 2.818087 3.919344 2.425410 3.392975 1.342102 8 H 3.919338 5.020552 3.438502 4.312186 2.133580 9 C 2.546447 3.527359 2.896475 3.995643 2.487103 10 H 3.290137 4.190970 3.679509 4.751885 3.208325 11 H 3.298953 4.200771 3.686719 4.760305 3.210052 12 C 1.481928 2.191469 2.487080 3.495381 2.896411 13 H 2.122463 2.504390 3.216695 4.138850 3.693232 14 H 2.119325 2.508485 3.201550 4.123327 3.672747 15 C 4.436342 5.046658 4.370211 4.935262 4.144736 16 H 4.921922 5.616718 4.959036 5.673505 4.541590 17 C 3.985490 4.324500 4.141224 4.586973 4.374512 18 H 4.056183 4.206334 4.539030 5.039807 4.963347 19 C 4.803021 5.469018 4.308918 4.638031 3.912701 20 C 4.082754 4.301684 3.909057 3.990103 4.313477 21 O 5.595126 6.368227 4.904284 5.199095 4.200754 22 O 4.333773 4.270487 4.197729 4.011366 4.908644 23 O 4.609932 5.060718 4.047566 4.067809 4.051801 6 7 8 9 10 6 H 0.000000 7 C 2.138344 0.000000 8 H 2.496292 1.101308 0.000000 9 C 3.495393 1.481934 2.191461 0.000000 10 H 4.131566 2.121548 2.510714 1.125420 0.000000 11 H 4.130728 2.120247 2.502116 1.125520 1.800804 12 C 3.995558 2.546425 3.527321 1.521720 2.168543 13 H 4.768289 3.302047 4.204438 2.168127 2.257549 14 H 4.743572 3.286928 4.187129 2.167226 2.892724 15 C 4.596317 3.988224 4.332341 4.074431 3.483682 16 H 5.047674 4.058164 4.213659 3.983264 3.151809 17 C 4.944901 4.439639 5.054113 4.319305 3.894542 18 H 5.682373 4.925330 5.623753 4.480589 4.017609 19 C 4.000747 4.085481 4.309716 4.666959 4.317018 20 C 4.648521 4.806279 5.476157 5.024171 4.872733 21 O 4.021474 4.336123 4.278395 5.172808 4.844667 22 O 5.208866 5.598180 6.374605 5.790423 5.784540 23 O 4.079085 4.612925 5.068128 5.207273 5.074361 11 12 13 14 15 11 H 0.000000 12 C 2.166842 0.000000 13 H 2.879542 1.125302 0.000000 14 H 2.253521 1.125636 1.800796 0.000000 15 C 5.122656 4.327886 3.925418 5.425609 0.000000 16 H 4.904586 4.488451 4.046031 5.519177 1.090226 17 C 5.412902 4.084292 3.514452 5.139755 1.348691 18 H 5.506086 3.993994 3.179849 4.927413 2.216457 19 C 5.714196 5.031372 4.902831 6.154807 1.497295 20 C 6.148393 4.675452 4.345582 5.726267 2.303701 21 O 6.117049 5.796499 5.813357 6.894025 2.506882 22 O 6.891536 5.180537 4.869326 6.128910 3.504489 23 O 6.306103 5.214486 5.103448 6.312500 2.356157 16 17 18 19 20 16 H 0.000000 17 C 2.216448 0.000000 18 H 2.761247 1.090225 0.000000 19 C 2.267946 2.303706 3.379206 0.000000 20 C 3.379200 1.497292 2.267932 2.272693 0.000000 21 O 2.925603 3.504493 4.564769 1.216753 3.403836 22 O 4.564759 2.506873 2.925570 3.403845 1.216757 23 O 3.382690 2.356154 3.382679 1.409192 1.409182 21 22 23 21 O 0.000000 22 O 4.446547 0.000000 23 O 2.241688 2.241689 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1079066 0.5526908 0.4785764 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.0954091682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000552 0.000000 0.000172 Rot= 1.000000 0.000003 -0.000002 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.936294773489E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.25D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200831 0.000000419 0.000067201 2 1 0.000015675 0.000000243 0.000004783 3 6 0.000183516 -0.000000230 0.000057306 4 1 0.000013325 0.000000257 0.000002659 5 6 0.000200948 -0.000000544 0.000069989 6 1 0.000016942 -0.000000055 0.000005966 7 6 0.000213632 -0.000000109 0.000078815 8 1 0.000018767 -0.000000062 0.000007252 9 6 0.000208061 -0.000000429 0.000073611 10 1 0.000014729 -0.000002664 0.000007210 11 1 0.000015744 0.000001756 0.000003544 12 6 0.000247430 -0.000000299 0.000100751 13 1 0.000027262 -0.000001122 0.000009687 14 1 0.000017938 0.000003498 0.000014499 15 6 -0.000244869 0.000000963 -0.000106244 16 1 -0.000025714 -0.000001455 -0.000009619 17 6 -0.000246388 -0.000001706 -0.000106984 18 1 -0.000025995 0.000001500 -0.000009610 19 6 -0.000163553 -0.000001098 -0.000058815 20 6 -0.000165662 0.000001047 -0.000059570 21 8 -0.000183228 -0.000002014 -0.000055724 22 8 -0.000187614 0.000002050 -0.000057097 23 8 -0.000151777 0.000000052 -0.000039611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247430 RMS 0.000093871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 8 Maximum DWI gradient std dev = 0.004822293 at pt 69 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 16.56433 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099125 -1.408938 0.742189 2 1 0 2.104644 -2.510169 0.730674 3 6 0 1.440255 -0.723811 1.689678 4 1 0 0.879207 -1.230750 2.489364 5 6 0 1.444901 0.724441 1.692543 6 1 0 0.891655 1.231763 2.497396 7 6 0 2.102842 1.409131 0.744101 8 1 0 2.114777 2.510343 0.736523 9 6 0 2.861503 0.760670 -0.351367 10 1 0 2.439842 1.121223 -1.330536 11 1 0 3.922599 1.133540 -0.308733 12 6 0 2.871686 -0.760993 -0.343822 13 1 0 2.477086 -1.136099 -1.328620 14 1 0 3.936360 -1.119671 -0.273607 15 6 0 -1.020201 0.674222 -1.663803 16 1 0 -0.556944 1.380468 -2.353154 17 6 0 -1.020657 -0.674466 -1.664033 18 1 0 -0.558022 -1.380809 -2.353701 19 6 0 -1.807303 1.136292 -0.476850 20 6 0 -1.807850 -1.136402 -0.477091 21 8 0 -2.105895 2.223235 -0.018730 22 8 0 -2.106711 -2.223311 -0.019054 23 8 0 -2.274513 -0.000023 0.213312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101305 0.000000 3 C 1.342105 2.133583 0.000000 4 H 2.138357 2.496317 1.100571 0.000000 5 C 2.425384 3.438481 1.448263 2.185796 0.000000 6 H 3.392939 4.312158 2.185781 2.462558 1.100566 7 C 2.818072 3.919323 2.425404 3.392963 1.342099 8 H 3.919316 5.020526 3.438494 4.312176 2.133578 9 C 2.546425 3.527327 2.896463 3.995623 2.487095 10 H 3.288463 4.189027 3.677638 4.749631 3.207235 11 H 3.300559 4.202612 3.688555 4.762504 3.211146 12 C 1.481925 2.191463 2.487067 3.495366 2.896379 13 H 2.122626 2.503492 3.217938 4.139949 3.695192 14 H 2.119186 2.509432 3.200271 4.122200 3.670676 15 C 4.456293 5.063450 4.387959 4.948279 4.164650 16 H 4.941318 5.633036 4.976071 5.686033 4.561296 17 C 4.007791 4.344184 4.160037 4.601048 4.393464 18 H 4.079920 4.228311 4.557814 5.054050 4.981553 19 C 4.819173 5.482529 4.324403 4.649586 3.930995 20 C 4.101874 4.318974 3.926233 4.003627 4.330177 21 O 5.608375 6.379292 4.917207 5.208780 4.216989 22 O 4.351063 4.287177 4.212984 4.024059 4.922678 23 O 4.625306 5.074003 4.062391 4.079344 4.067802 6 7 8 9 10 6 H 0.000000 7 C 2.138335 0.000000 8 H 2.496290 1.101303 0.000000 9 C 3.495380 1.481931 2.191452 0.000000 10 H 4.130637 2.121457 2.511585 1.125419 0.000000 11 H 4.131662 2.120360 2.501274 1.125511 1.800778 12 C 3.995512 2.546397 3.527279 1.521715 2.168601 13 H 4.770614 3.303699 4.206260 2.168071 2.257630 14 H 4.741089 3.285172 4.185156 2.167267 2.894525 15 C 4.613201 4.011421 4.354422 4.098486 3.504679 16 H 5.064423 4.082679 4.238020 4.009623 3.177055 17 C 4.960659 4.460576 5.073128 4.342105 3.912898 18 H 5.697388 4.945740 5.642199 4.504267 4.036609 19 C 4.017415 4.105411 4.329319 4.685572 4.332118 20 C 4.662949 4.823335 5.491685 5.041581 4.885501 21 O 4.037228 4.354096 4.297314 5.188910 4.857879 22 O 5.221135 5.612253 6.387436 5.804974 5.794569 23 O 4.093770 4.629114 5.083459 5.222660 5.085843 11 12 13 14 15 11 H 0.000000 12 C 2.166773 0.000000 13 H 2.877662 1.125273 0.000000 14 H 2.253527 1.125661 1.800778 0.000000 15 C 5.145723 4.353042 3.952295 5.451440 0.000000 16 H 4.930206 4.514285 4.072852 5.546620 1.090227 17 C 5.435210 4.111056 3.543983 5.167545 1.348688 18 H 5.529901 4.023267 3.212874 4.959280 2.216466 19 C 5.732369 5.050775 4.923949 6.174168 1.497296 20 C 6.165957 4.696461 4.368728 5.747838 2.303700 21 O 6.133048 5.812712 5.831352 6.910053 2.506878 22 O 6.906877 5.198873 4.889600 6.148295 3.504483 23 O 6.321526 5.231906 5.123077 6.329743 2.356155 16 17 18 19 20 16 H 0.000000 17 C 2.216455 0.000000 18 H 2.761278 1.090226 0.000000 19 C 2.267937 2.303706 3.379212 0.000000 20 C 3.379203 1.497294 2.267922 2.272694 0.000000 21 O 2.925584 3.504488 4.564771 1.216748 3.403834 22 O 4.564759 2.506869 2.925546 3.403844 1.216753 23 O 3.382684 2.356153 3.382672 1.409192 1.409179 21 22 23 21 O 0.000000 22 O 4.446546 0.000000 23 O 2.241686 2.241687 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1074918 0.5483615 0.4754049 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.6247084558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000563 -0.000001 0.000170 Rot= 1.000000 0.000004 0.000002 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.936873381751E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188440 0.000000890 0.000057993 2 1 0.000014404 0.000000427 0.000003829 3 6 0.000163689 -0.000000409 0.000044031 4 1 0.000011273 0.000000581 0.000000475 5 6 0.000185726 -0.000000624 0.000060126 6 1 0.000015549 -0.000000060 0.000005069 7 6 0.000204262 -0.000000303 0.000073558 8 1 0.000018279 -0.000000174 0.000007042 9 6 0.000199206 -0.000001073 0.000067592 10 1 0.000013645 -0.000003570 0.000007330 11 1 0.000014190 0.000001999 0.000002439 12 6 0.000248407 -0.000001119 0.000101782 13 1 0.000029861 -0.000000745 0.000011908 14 1 0.000015332 0.000004965 0.000016121 15 6 -0.000230950 0.000000861 -0.000097349 16 1 -0.000024169 -0.000001392 -0.000008738 17 6 -0.000232699 -0.000001702 -0.000098213 18 1 -0.000024473 0.000001452 -0.000008718 19 6 -0.000154954 -0.000001021 -0.000053637 20 6 -0.000157403 0.000000962 -0.000054526 21 8 -0.000173670 -0.000002019 -0.000050223 22 8 -0.000178800 0.000002033 -0.000051869 23 8 -0.000145146 0.000000040 -0.000036022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248407 RMS 0.000088833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 8 Maximum DWI gradient std dev = 0.007608421 at pt 71 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 16.82314 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108832 -1.408924 0.745203 2 1 0 2.113360 -2.510147 0.732946 3 6 0 1.448535 -0.723826 1.691718 4 1 0 0.885228 -1.230772 2.489802 5 6 0 1.454526 0.724417 1.695556 6 1 0 0.901284 1.231711 2.500420 7 6 0 2.113617 1.409128 0.747930 8 1 0 2.126412 2.510329 0.740967 9 6 0 2.871857 0.760681 -0.347836 10 1 0 2.447822 1.119180 -1.326741 11 1 0 3.932324 1.135555 -0.307565 12 6 0 2.884992 -0.760942 -0.338215 13 1 0 2.495878 -1.138048 -1.324396 14 1 0 3.950029 -1.117501 -0.262414 15 6 0 -1.032134 0.674198 -1.668982 16 1 0 -0.571176 1.380446 -2.359872 17 6 0 -1.032695 -0.674488 -1.669259 18 1 0 -0.572495 -1.380859 -2.360527 19 6 0 -1.815464 1.136289 -0.479542 20 6 0 -1.816148 -1.136406 -0.479836 21 8 0 -2.112758 2.223236 -0.020602 22 8 0 -2.113794 -2.223308 -0.021002 23 8 0 -2.280407 -0.000018 0.212164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101301 0.000000 3 C 1.342104 2.133584 0.000000 4 H 2.138357 2.496327 1.100567 0.000000 5 C 2.425372 3.438471 1.448260 2.185793 0.000000 6 H 3.392920 4.312144 2.185773 2.462558 1.100558 7 C 2.818057 3.919303 2.425399 3.392952 1.342097 8 H 3.919294 5.020499 3.438488 4.312169 2.133577 9 C 2.546394 3.527283 2.896443 3.995593 2.487085 10 H 3.286209 4.186429 3.675097 4.746575 3.205738 11 H 3.302698 4.205049 3.691021 4.765455 3.212633 12 C 1.481923 2.191465 2.487049 3.495350 2.896334 13 H 2.122832 2.502325 3.219542 4.141364 3.697743 14 H 2.119015 2.510689 3.198607 4.120744 3.667949 15 C 4.475863 5.079708 4.404825 4.959906 4.184031 16 H 4.960294 5.648803 4.992251 5.697272 4.580430 17 C 4.029667 4.363244 4.177930 4.613640 4.411937 18 H 4.103153 4.249551 4.575691 5.066870 4.999282 19 C 4.835102 5.495660 4.339134 4.659798 3.948864 20 C 4.120735 4.335786 3.942591 4.015605 4.346527 21 O 5.621465 6.390057 4.929505 5.217300 4.232868 22 O 4.368165 4.303435 4.227534 4.035269 4.936453 23 O 4.640535 5.086959 4.076516 4.089454 4.083501 6 7 8 9 10 6 H 0.000000 7 C 2.138328 0.000000 8 H 2.496293 1.101298 0.000000 9 C 3.495366 1.481929 2.191448 0.000000 10 H 4.129358 2.121326 2.512771 1.125426 0.000000 11 H 4.132944 2.120521 2.500149 1.125497 1.800760 12 C 3.995449 2.546358 3.527222 1.521711 2.168678 13 H 4.773646 3.305868 4.208668 2.167995 2.257741 14 H 4.737815 3.282843 4.182524 2.167331 2.896923 15 C 4.629561 4.034518 4.376716 4.122384 3.524943 16 H 5.080620 4.106991 4.262490 4.035700 3.201557 17 C 4.975951 4.481466 5.092367 4.364790 3.930465 18 H 5.711948 4.966058 5.660805 4.527768 4.054778 19 C 4.033609 4.125385 4.349255 4.704190 4.346682 20 C 4.677001 4.840475 5.507523 5.059026 4.897586 21 O 4.052545 4.372146 4.316593 5.205049 4.870711 22 O 5.233108 5.626442 6.400568 5.819599 5.803923 23 O 4.108093 4.645447 5.099169 5.238137 5.096761 11 12 13 14 15 11 H 0.000000 12 C 2.166690 0.000000 13 H 2.875169 1.125243 0.000000 14 H 2.253578 1.125692 1.800773 0.000000 15 C 5.168380 4.378863 3.981186 5.478190 0.000000 16 H 4.955144 4.540677 4.101444 5.574977 1.090228 17 C 5.457278 4.138529 3.575562 5.196442 1.348686 18 H 5.553413 4.053180 3.247682 4.992461 2.216475 19 C 5.750361 5.070873 4.947126 6.194161 1.497298 20 C 6.183560 4.718236 4.393956 5.770306 2.303699 21 O 6.148855 5.829555 5.851294 6.926499 2.506876 22 O 6.922400 5.217950 4.911792 6.168553 3.504478 23 O 6.337008 5.250074 5.144806 6.347624 2.356154 16 17 18 19 20 16 H 0.000000 17 C 2.216461 0.000000 18 H 2.761305 1.090227 0.000000 19 C 2.267930 2.303707 3.379217 0.000000 20 C 3.379206 1.497296 2.267913 2.272695 0.000000 21 O 2.925569 3.504485 4.564774 1.216743 3.403831 22 O 4.564759 2.506865 2.925526 3.403844 1.216749 23 O 3.382679 2.356151 3.382665 1.409192 1.409176 21 22 23 21 O 0.000000 22 O 4.446544 0.000000 23 O 2.241683 2.241684 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071752 0.5440984 0.4722569 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.1609044304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000572 -0.000001 0.000167 Rot= 1.000000 0.000005 0.000006 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.937422365999E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.19D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=2.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176526 0.000001603 0.000048281 2 1 0.000013088 0.000000737 0.000002770 3 6 0.000144680 -0.000000612 0.000031221 4 1 0.000009467 0.000001102 -0.000002010 5 6 0.000172754 -0.000000778 0.000051805 6 1 0.000014504 -0.000000081 0.000004408 7 6 0.000196159 -0.000000592 0.000069316 8 1 0.000017974 -0.000000387 0.000006989 9 6 0.000188913 -0.000002129 0.000059978 10 1 0.000012317 -0.000004960 0.000008045 11 1 0.000011816 0.000002094 0.000000774 12 6 0.000250889 -0.000002377 0.000103425 13 1 0.000033452 0.000000106 0.000015837 14 1 0.000011069 0.000007205 0.000017944 15 6 -0.000217699 0.000000747 -0.000089087 16 1 -0.000022695 -0.000001318 -0.000007938 17 6 -0.000219720 -0.000001695 -0.000090093 18 1 -0.000023017 0.000001396 -0.000007901 19 6 -0.000146782 -0.000000949 -0.000048832 20 6 -0.000149633 0.000000877 -0.000049892 21 8 -0.000164596 -0.000002007 -0.000045172 22 8 -0.000170584 0.000001993 -0.000047149 23 8 -0.000138883 0.000000025 -0.000032718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250889 RMS 0.000084254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 8 Maximum DWI gradient std dev = 0.013155110 at pt 71 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 17.08193 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118289 -1.408908 0.747901 2 1 0 2.121528 -2.510119 0.734674 3 6 0 1.456162 -0.723841 1.693162 4 1 0 0.889922 -1.230792 2.489159 5 6 0 1.463962 0.724389 1.698311 6 1 0 0.910816 1.231643 2.503255 7 6 0 2.124523 1.409126 0.751731 8 1 0 2.138522 2.510312 0.745625 9 6 0 2.882048 0.760687 -0.344535 10 1 0 2.454681 1.116428 -1.323016 11 1 0 3.941672 1.138218 -0.307591 12 6 0 2.899103 -0.760873 -0.332137 13 1 0 2.517142 -1.140617 -1.320066 14 1 0 3.964581 -1.114608 -0.249053 15 6 0 -1.043938 0.674169 -1.673964 16 1 0 -0.585201 1.380416 -2.366334 17 6 0 -1.044626 -0.674514 -1.674299 18 1 0 -0.586809 -1.380913 -2.367121 19 6 0 -1.823583 1.136285 -0.482113 20 6 0 -1.824434 -1.136411 -0.482472 21 8 0 -2.119591 2.223236 -0.022363 22 8 0 -2.120897 -2.223304 -0.022860 23 8 0 -2.286332 -0.000012 0.211080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101296 0.000000 3 C 1.342105 2.133588 0.000000 4 H 2.138362 2.496348 1.100563 0.000000 5 C 2.425361 3.438463 1.448260 2.185793 0.000000 6 H 3.392900 4.312133 2.185766 2.462564 1.100551 7 C 2.818043 3.919283 2.425396 3.392943 1.342095 8 H 3.919272 5.020472 3.438486 4.312166 2.133580 9 C 2.546347 3.527216 2.896408 3.995545 2.487068 10 H 3.283166 4.182932 3.671642 4.742425 3.203691 11 H 3.305546 4.208278 3.694324 4.769402 3.214646 12 C 1.481925 2.191476 2.487023 3.495332 2.896266 13 H 2.123099 2.500800 3.221633 4.143208 3.701086 14 H 2.118803 2.512372 3.196414 4.118839 3.664319 15 C 4.494921 5.095234 4.420687 4.969938 4.202895 16 H 4.978719 5.663824 5.007451 5.707032 4.598998 17 C 4.050978 4.381453 4.194779 4.624533 4.429949 18 H 4.125736 4.269816 4.592534 5.078063 5.016542 19 C 4.850700 5.508242 4.353001 4.668470 3.966340 20 C 4.139219 4.351911 3.958018 4.025820 4.362561 21 O 5.634306 6.400379 4.941083 5.224483 4.248425 22 O 4.384975 4.319061 4.241282 4.044793 4.950003 23 O 4.655518 5.099414 4.089836 4.097933 4.098941 6 7 8 9 10 6 H 0.000000 7 C 2.138322 0.000000 8 H 2.496301 1.101292 0.000000 9 C 3.495349 1.481930 2.191453 0.000000 10 H 4.127608 2.121144 2.514387 1.125442 0.000000 11 H 4.134691 2.120751 2.498650 1.125477 1.800751 12 C 3.995355 2.546300 3.527139 1.521707 2.168781 13 H 4.777623 3.308728 4.211854 2.167896 2.257911 14 H 4.733453 3.279728 4.178986 2.167425 2.900124 15 C 4.645536 4.057500 4.399305 4.145869 3.543881 16 H 5.096381 4.131073 4.287146 4.061225 3.224762 17 C 4.990907 4.502298 5.111906 4.387123 3.946647 18 H 5.726159 4.986269 5.679634 4.550854 4.071551 19 C 4.049500 4.145401 4.369618 4.722601 4.360166 20 C 4.690825 4.857702 5.523751 5.076315 4.908423 21 O 4.067600 4.390274 4.336329 5.221038 4.882693 22 O 5.244922 5.640756 6.414074 5.834135 5.812067 23 O 4.122232 4.661933 5.115349 5.253525 5.106574 11 12 13 14 15 11 H 0.000000 12 C 2.166587 0.000000 13 H 2.871842 1.125212 0.000000 14 H 2.253703 1.125734 1.800785 0.000000 15 C 5.190244 4.405385 4.012479 5.505939 0.000000 16 H 4.978922 4.567653 4.132169 5.604333 1.090230 17 C 5.478783 4.166756 3.609561 5.226583 1.348683 18 H 5.576273 4.083771 3.284597 5.027155 2.216483 19 C 5.767896 5.091705 4.972760 6.214795 1.497300 20 C 6.201007 4.740825 4.421635 5.793760 2.303698 21 O 6.164214 5.847064 5.873571 6.943324 2.506875 22 O 6.937985 5.237819 4.936229 6.189783 3.504474 23 O 6.352371 5.269035 5.169019 6.366158 2.356153 16 17 18 19 20 16 H 0.000000 17 C 2.216466 0.000000 18 H 2.761330 1.090228 0.000000 19 C 2.267924 2.303709 3.379223 0.000000 20 C 3.379208 1.497297 2.267905 2.272696 0.000000 21 O 2.925559 3.504483 4.564778 1.216739 3.403828 22 O 4.564760 2.506863 2.925510 3.403843 1.216746 23 O 3.382675 2.356150 3.382660 1.409193 1.409173 21 22 23 21 O 0.000000 22 O 4.446540 0.000000 23 O 2.241680 2.241679 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069575 0.5399139 0.4691432 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.7055169291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000579 -0.000001 0.000165 Rot= 1.000000 0.000007 0.000010 -0.000006 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) = -0.937945016513E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=2.07D-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 0.000165177 0.000002594 0.000037474 2 1 0.000011699 0.000001260 0.000001537 3 6 0.000126206 -0.000000744 0.000018698 4 1 0.000007948 0.000001926 -0.000004962 5 6 0.000162212 -0.000001145 0.000045218 6 1 0.000013853 -0.000000137 0.000004024 7 6 0.000189594 -0.000000951 0.000066032 8 1 0.000017895 -0.000000781 0.000007120 9 6 0.000176991 -0.000003823 0.000049971 10 1 0.000010893 -0.000007172 0.000009935 11 1 0.000007935 0.000001785 -0.000001625 12 6 0.000255607 -0.000004207 0.000105626 13 1 0.000038545 0.000001822 0.000022527 14 1 0.000004062 0.000010666 0.000019969 15 6 -0.000205024 0.000000620 -0.000081397 16 1 -0.000021274 -0.000001231 -0.000007215 17 6 -0.000207342 -0.000001677 -0.000082563 18 1 -0.000021616 0.000001330 -0.000007164 19 6 -0.000139007 -0.000000868 -0.000044385 20 6 -0.000142332 0.000000793 -0.000045647 21 8 -0.000156011 -0.000001980 -0.000040546 22 8 -0.000162976 0.000001921 -0.000042931 23 8 -0.000133034 0.000000001 -0.000029696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255607 RMS 0.000080196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.023279543 at pt 71 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 17.34071 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127378 -1.408889 0.750218 2 1 0 2.128925 -2.510082 0.735705 3 6 0 1.463035 -0.723857 1.693952 4 1 0 0.893079 -1.230803 2.487293 5 6 0 1.473267 0.724354 1.700869 6 1 0 0.920463 1.231554 2.506071 7 6 0 2.135582 1.409124 0.755539 8 1 0 2.151243 2.510287 0.750611 9 6 0 2.891828 0.760678 -0.341610 10 1 0 2.459714 1.112710 -1.319381 11 1 0 3.950320 1.141726 -0.309441 12 6 0 2.914089 -0.760776 -0.325494 13 1 0 2.541381 -1.144000 -1.315574 14 1 0 3.980099 -1.110735 -0.233012 15 6 0 -1.055543 0.674136 -1.678722 16 1 0 -0.598926 1.380378 -2.372499 17 6 0 -1.056384 -0.674544 -1.679128 18 1 0 -0.600879 -1.380972 -2.373445 19 6 0 -1.831614 1.136281 -0.484550 20 6 0 -1.832668 -1.136417 -0.484992 21 8 0 -2.126360 2.223235 -0.024010 22 8 0 -2.127991 -2.223300 -0.024628 23 8 0 -2.292264 -0.000006 0.210062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101290 0.000000 3 C 1.342107 2.133599 0.000000 4 H 2.138373 2.496383 1.100562 0.000000 5 C 2.425350 3.438459 1.448264 2.185800 0.000000 6 H 3.392875 4.312124 2.185762 2.462581 1.100544 7 C 2.818030 3.919262 2.425396 3.392934 1.342096 8 H 3.919249 5.020441 3.438490 4.312169 2.133589 9 C 2.546271 3.527110 2.896344 3.995459 2.487038 10 H 3.279047 4.178208 3.666950 4.736789 3.200908 11 H 3.309325 4.212542 3.698725 4.774656 3.217350 12 C 1.481931 2.191506 2.486982 3.495308 2.896157 13 H 2.123454 2.498809 3.224375 4.145628 3.705474 14 H 2.118540 2.514643 3.193505 4.116330 3.659461 15 C 4.513283 5.109749 4.435375 4.978112 4.221259 16 H 4.996409 5.677833 5.021505 5.715062 4.616999 17 C 4.071525 4.398500 4.210412 4.633453 4.447518 18 H 4.147461 4.288768 4.608173 5.087360 5.033339 19 C 4.865815 5.520041 4.365856 4.675349 3.983463 20 C 4.157156 4.367067 3.972362 4.033991 4.378317 21 O 5.646772 6.410062 4.951818 5.230108 4.263702 22 O 4.401343 4.333784 4.254094 4.052365 4.963372 23 O 4.670112 5.111134 4.102214 4.104516 4.114173 6 7 8 9 10 6 H 0.000000 7 C 2.138319 0.000000 8 H 2.496322 1.101285 0.000000 9 C 3.495325 1.481934 2.191471 0.000000 10 H 4.125228 2.120901 2.516594 1.125471 0.000000 11 H 4.137054 2.121075 2.496668 1.125449 1.800757 12 C 3.995208 2.546208 3.527009 1.521703 2.168922 13 H 4.782845 3.312495 4.216058 2.167768 2.258191 14 H 4.727607 3.275541 4.174210 2.167559 2.904389 15 C 4.661309 4.080333 4.422283 4.168584 3.560689 16 H 5.111863 4.154875 4.312069 4.085818 3.245918 17 C 5.005699 4.523044 5.131827 4.408763 3.960636 18 H 5.740161 5.006336 5.698754 4.573185 4.086163 19 C 4.065319 4.165443 4.390520 4.740508 4.371841 20 C 4.704623 4.875009 5.540462 5.093171 4.917247 21 O 4.082630 4.408471 4.356641 5.236616 4.893191 22 O 5.256760 5.655195 6.428040 5.848350 5.818281 23 O 4.136425 4.678569 5.132106 5.268566 5.114550 11 12 13 14 15 11 H 0.000000 12 C 2.166459 0.000000 13 H 2.867395 1.125180 0.000000 14 H 2.253953 1.125789 1.800821 0.000000 15 C 5.210780 4.432627 4.046648 5.534757 0.000000 16 H 5.000880 4.595220 4.165466 5.634760 1.090231 17 C 5.499269 4.195762 3.646433 5.258105 1.348681 18 H 5.597993 4.115063 3.324010 5.063580 2.216490 19 C 5.784588 5.113299 5.001337 6.236053 1.497301 20 C 6.218014 4.764268 4.452216 5.818283 2.303697 21 O 6.178767 5.865265 5.898662 6.960451 2.506876 22 O 6.953444 5.258524 4.963312 6.212084 3.504470 23 O 6.367361 5.288828 5.196192 6.385340 2.356151 16 17 18 19 20 16 H 0.000000 17 C 2.216470 0.000000 18 H 2.761351 1.090230 0.000000 19 C 2.267919 2.303711 3.379230 0.000000 20 C 3.379210 1.497299 2.267899 2.272698 0.000000 21 O 2.925553 3.504481 4.564783 1.216734 3.403824 22 O 4.564760 2.506862 2.925497 3.403844 1.216744 23 O 3.382673 2.356149 3.382656 1.409195 1.409170 21 22 23 21 O 0.000000 22 O 4.446535 0.000000 23 O 2.241676 2.241674 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1068401 0.5358276 0.4660799 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.2608988023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000583 -0.000001 0.000162 Rot= 1.000000 0.000010 0.000014 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.938445238775E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.13D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154654 0.000003904 0.000024742 2 1 0.000010220 0.000002146 0.000000045 3 6 0.000107919 -0.000000627 0.000006283 4 1 0.000006788 0.000003208 -0.000008606 5 6 0.000154314 -0.000001945 0.000040613 6 1 0.000013672 -0.000000289 0.000003938 7 6 0.000185036 -0.000001349 0.000063500 8 1 0.000018105 -0.000001502 0.000007461 9 6 0.000163384 -0.000006436 0.000036402 10 1 0.000009764 -0.000010786 0.000014127 11 1 0.000001263 0.000000572 -0.000004968 12 6 0.000263649 -0.000006754 0.000108135 13 1 0.000045857 0.000005080 0.000033673 14 1 -0.000007451 0.000016044 0.000022084 15 6 -0.000192832 0.000000478 -0.000074227 16 1 -0.000019896 -0.000001124 -0.000006571 17 6 -0.000195503 -0.000001639 -0.000075590 18 1 -0.000020252 0.000001247 -0.000006505 19 6 -0.000131639 -0.000000787 -0.000040265 20 6 -0.000135484 0.000000701 -0.000041778 21 8 -0.000147915 -0.000001922 -0.000036332 22 8 -0.000156003 0.000001814 -0.000039210 23 8 -0.000127650 -0.000000033 -0.000026950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263649 RMS 0.000076829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 7 Maximum DWI gradient std dev = 0.041010963 at pt 71 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 17.59945 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135942 -1.408866 0.752067 2 1 0 2.135265 -2.510028 0.735845 3 6 0 1.469025 -0.723871 1.694019 4 1 0 0.894452 -1.230796 2.484037 5 6 0 1.482506 0.724309 1.703305 6 1 0 0.930488 1.231431 2.509086 7 6 0 2.146802 1.409123 0.759394 8 1 0 2.164724 2.510249 0.756058 9 6 0 2.900867 0.760639 -0.339249 10 1 0 2.462031 1.107704 -1.315856 11 1 0 3.957836 1.146299 -0.313902 12 6 0 2.930004 -0.760634 -0.318177 13 1 0 2.569158 -1.148415 -1.310837 14 1 0 3.996627 -1.105556 -0.213700 15 6 0 -1.066839 0.674100 -1.683214 16 1 0 -0.612215 1.380332 -2.378311 17 6 0 -1.067861 -0.674580 -1.683706 18 1 0 -0.614574 -1.381035 -2.379447 19 6 0 -1.839491 1.136275 -0.486838 20 6 0 -1.840787 -1.136425 -0.487381 21 8 0 -2.133008 2.223232 -0.025534 22 8 0 -2.135031 -2.223296 -0.026304 23 8 0 -2.298158 0.000000 0.209109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101282 0.000000 3 C 1.342114 2.133619 0.000000 4 H 2.138394 2.496443 1.100561 0.000000 5 C 2.425339 3.438461 1.448273 2.185815 0.000000 6 H 3.392846 4.312121 2.185764 2.462618 1.100536 7 C 2.818019 3.919239 2.425401 3.392926 1.342098 8 H 3.919222 5.020404 3.438503 4.312182 2.133607 9 C 2.546141 3.526930 2.896225 3.995305 2.486985 10 H 3.273494 4.171839 3.660612 4.729173 3.197155 11 H 3.314281 4.218111 3.704520 4.781565 3.220940 12 C 1.481945 2.191564 2.486915 3.495273 2.895980 13 H 2.123931 2.496230 3.227955 4.148795 3.711194 14 H 2.118219 2.517706 3.189647 4.113023 3.652960 15 C 4.530689 5.122889 4.448666 4.984102 4.239126 16 H 5.013108 5.690476 5.034193 5.721054 4.634416 17 C 4.091029 4.413968 4.224600 4.640057 4.464651 18 H 4.168032 4.305960 4.622378 5.094430 5.049662 19 C 4.880235 5.530748 4.377506 4.680125 4.000264 20 C 4.174305 4.380874 3.985419 4.039773 4.393827 21 O 5.658687 6.418848 4.961545 5.233906 4.278738 22 O 4.417054 4.347242 4.265794 4.057663 4.976595 23 O 4.684117 5.121810 4.113468 4.108883 4.129246 6 7 8 9 10 6 H 0.000000 7 C 2.138321 0.000000 8 H 2.496361 1.101277 0.000000 9 C 3.495290 1.481945 2.191515 0.000000 10 H 4.122028 2.120586 2.519594 1.125519 0.000000 11 H 4.140211 2.121529 2.494078 1.125415 1.800787 12 C 3.994972 2.546058 3.526799 1.521698 2.169113 13 H 4.789647 3.317415 4.221546 2.167603 2.258667 14 H 4.719775 3.269919 4.167774 2.167749 2.910026 15 C 4.677104 4.102936 4.445727 4.190039 3.574337 16 H 5.127255 4.178301 4.337323 4.108958 3.264066 17 C 5.020535 4.543634 5.152202 4.429246 3.971396 18 H 5.754124 5.026182 5.718215 4.594290 4.097627 19 C 4.081347 4.185460 4.412067 4.757508 4.380774 20 C 4.718635 4.892354 5.557741 5.109215 4.923081 21 O 4.097923 4.426699 4.377644 5.251428 4.901400 22 O 5.268846 5.669734 6.442548 5.861917 5.821639 23 O 4.150960 4.695329 5.149546 5.282910 5.119759 11 12 13 14 15 11 H 0.000000 12 C 2.166299 0.000000 13 H 2.861471 1.125148 0.000000 14 H 2.254417 1.125864 1.800893 0.000000 15 C 5.229277 4.460553 4.084201 5.564650 0.000000 16 H 5.020151 4.623332 4.201809 5.666268 1.090233 17 C 5.518114 4.225517 3.686659 5.291095 1.348680 18 H 5.617902 4.147018 3.366331 5.101913 2.216498 19 C 5.799914 5.135640 5.033386 6.257850 1.497302 20 C 6.234175 4.788558 4.486183 5.843907 2.303695 21 O 6.192037 5.884148 5.927089 6.977726 2.506877 22 O 6.968494 5.280070 4.993474 6.235518 3.504467 23 O 6.381614 5.309451 5.226840 6.405103 2.356150 16 17 18 19 20 16 H 0.000000 17 C 2.216473 0.000000 18 H 2.761368 1.090231 0.000000 19 C 2.267915 2.303715 3.379237 0.000000 20 C 3.379211 1.497300 2.267894 2.272701 0.000000 21 O 2.925552 3.504481 4.564788 1.216729 3.403820 22 O 4.564761 2.506862 2.925487 3.403844 1.216742 23 O 3.382671 2.356148 3.382652 1.409198 1.409166 21 22 23 21 O 0.000000 22 O 4.446529 0.000000 23 O 2.241672 2.241668 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1068255 0.5318696 0.4630917 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.8307462260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000581 -0.000002 0.000160 Rot= 1.000000 0.000013 0.000017 -0.000009 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) = -0.938928133352E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.11D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145458 0.000005569 0.000009033 2 1 0.000008644 0.000003627 -0.000001805 3 6 0.000089485 0.000000041 -0.000006143 4 1 0.000006102 0.000005161 -0.000013208 5 6 0.000149265 -0.000003516 0.000038310 6 1 0.000014092 -0.000000665 0.000004102 7 6 0.000183187 -0.000001760 0.000061197 8 1 0.000018681 -0.000002783 0.000008015 9 6 0.000148326 -0.000010245 0.000017704 10 1 0.000009762 -0.000016691 0.000022563 11 1 -0.000010346 -0.000002442 -0.000009438 12 6 0.000276419 -0.000010071 0.000110379 13 1 0.000056254 0.000010929 0.000051692 14 1 -0.000026005 0.000024287 0.000023969 15 6 -0.000181074 0.000000323 -0.000067560 16 1 -0.000018549 -0.000000995 -0.000006007 17 6 -0.000184163 -0.000001574 -0.000069156 18 1 -0.000018919 0.000001141 -0.000005933 19 6 -0.000124665 -0.000000691 -0.000036465 20 6 -0.000129112 0.000000594 -0.000038285 21 8 -0.000140357 -0.000001833 -0.000032500 22 8 -0.000149687 0.000001665 -0.000035990 23 8 -0.000122800 -0.000000070 -0.000024473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276419 RMS 0.000074534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 8 Maximum DWI gradient std dev = 0.070529466 at pt 71 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25868 NET REACTION COORDINATE UP TO THIS POINT = 17.85813 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.143785 -1.408837 0.753351 2 1 0 2.140225 -2.509947 0.734877 3 6 0 1.473986 -0.723879 1.693298 4 1 0 0.893790 -1.230749 2.479234 5 6 0 1.491738 0.724252 1.705709 6 1 0 0.941172 1.231257 2.512545 7 6 0 2.158159 1.409120 0.763327 8 1 0 2.179092 2.510185 0.762093 9 6 0 2.908760 0.760543 -0.337661 10 1 0 2.460648 1.101047 -1.312448 11 1 0 3.963687 1.152132 -0.321828 12 6 0 2.946832 -0.760423 -0.310093 13 1 0 2.600969 -1.154057 -1.305742 14 1 0 4.014104 -1.098710 -0.190558 15 6 0 -1.077671 0.674059 -1.687386 16 1 0 -0.624877 1.380279 -2.383693 17 6 0 -1.078904 -0.674619 -1.687981 18 1 0 -0.627708 -1.381101 -2.385055 19 6 0 -1.847113 1.136269 -0.488956 20 6 0 -1.848693 -1.136434 -0.489623 21 8 0 -2.139458 2.223228 -0.026926 22 8 0 -2.141938 -2.223293 -0.027883 23 8 0 -2.303951 0.000004 0.208220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101272 0.000000 3 C 1.342125 2.133656 0.000000 4 H 2.138428 2.496543 1.100563 0.000000 5 C 2.425329 3.438473 1.448293 2.185843 0.000000 6 H 3.392806 4.312127 2.185775 2.462687 1.100528 7 C 2.818011 3.919212 2.425412 3.392915 1.342105 8 H 3.919190 5.020357 3.438529 4.312210 2.133641 9 C 2.545919 3.526626 2.896011 3.995027 2.486892 10 H 3.266106 4.163351 3.652173 4.719022 3.192184 11 H 3.320634 4.225218 3.711975 4.790442 3.225604 12 C 1.481971 2.191669 2.486803 3.495215 2.895689 13 H 2.124570 2.492961 3.232552 4.152877 3.718505 14 H 2.117837 2.521794 3.184590 4.108720 3.644358 15 C 4.546805 5.134210 4.460292 4.987552 4.256463 16 H 5.028489 5.701327 5.045251 5.724672 4.651198 17 C 4.109125 4.427355 4.237066 4.643973 4.481314 18 H 4.187068 4.320847 4.634870 5.098909 5.065463 19 C 4.893686 5.539993 4.387719 4.682464 4.016745 20 C 4.190354 4.392881 3.996941 4.042798 4.409094 21 O 5.669823 6.426428 4.970069 5.235588 4.293546 22 O 4.431827 4.359001 4.276168 4.060347 4.989686 23 O 4.697271 5.131074 4.123381 4.110694 4.144184 6 7 8 9 10 6 H 0.000000 7 C 2.138331 0.000000 8 H 2.496435 1.101265 0.000000 9 C 3.495233 1.481968 2.191602 0.000000 10 H 4.117808 2.120201 2.523621 1.125592 0.000000 11 H 4.144337 2.122154 2.490777 1.125373 1.800851 12 C 3.994590 2.545811 3.526455 1.521692 2.169369 13 H 4.798330 3.323703 4.228545 2.167397 2.259476 14 H 4.709397 3.262459 4.159198 2.168005 2.917326 15 C 4.693146 4.125154 4.469654 4.209616 3.583657 16 H 5.142749 4.201173 4.362900 4.130001 3.278110 17 C 5.035622 4.563930 5.173043 4.447979 3.977744 18 H 5.768214 5.045661 5.738011 4.613574 4.104813 19 C 4.097873 4.205337 4.434309 4.773090 4.385908 20 C 4.733109 4.909642 5.575632 5.123960 4.924813 21 O 4.113782 4.444860 4.399405 5.265027 4.906407 22 O 5.281406 5.684300 6.457644 5.874418 5.821095 23 O 4.166140 4.712130 5.167732 5.296108 5.121145 11 12 13 14 15 11 H 0.000000 12 C 2.166102 0.000000 13 H 2.853698 1.125116 0.000000 14 H 2.255230 1.125965 1.801013 0.000000 15 C 5.244863 4.489019 4.125537 5.595478 0.000000 16 H 5.035699 4.651830 4.241571 5.698717 1.090234 17 C 5.534539 4.255877 3.730608 5.325492 1.348679 18 H 5.635165 4.179478 3.411865 5.142176 2.216505 19 C 5.813225 5.158618 5.069336 6.279971 1.497302 20 C 6.248956 4.813592 4.523920 5.870541 2.303692 21 O 6.203434 5.903617 5.959285 6.994881 2.506879 22 O 6.982732 5.302377 5.027063 6.260032 3.504464 23 O 6.394656 5.330817 5.261386 6.425263 2.356148 16 17 18 19 20 16 H 0.000000 17 C 2.216474 0.000000 18 H 2.761382 1.090233 0.000000 19 C 2.267913 2.303719 3.379245 0.000000 20 C 3.379211 1.497301 2.267891 2.272703 0.000000 21 O 2.925554 3.504482 4.564795 1.216724 3.403816 22 O 4.564761 2.506862 2.925481 3.403846 1.216741 23 O 3.382670 2.356148 3.382649 1.409203 1.409161 21 22 23 21 O 0.000000 22 O 4.446522 0.000000 23 O 2.241668 2.241660 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069169 0.5280847 0.4602146 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.4205199231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000570 -0.000002 0.000157 Rot= 1.000000 0.000017 0.000020 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.939400637859E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.10D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.09D-08 Max=6.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138333 0.000007568 -0.000010552 2 1 0.000006998 0.000005976 -0.000004089 3 6 0.000070683 0.000001692 -0.000018573 4 1 0.000006019 0.000007986 -0.000018961 5 6 0.000147143 -0.000006268 0.000038577 6 1 0.000015287 -0.000001485 0.000004339 7 6 0.000184868 -0.000002174 0.000058141 8 1 0.000019704 -0.000004928 0.000008745 9 6 0.000132460 -0.000015344 -0.000007702 10 1 0.000012255 -0.000025943 0.000037895 11 1 -0.000029740 -0.000008533 -0.000015030 12 6 0.000295286 -0.000013914 0.000111457 13 1 0.000070356 0.000020635 0.000079178 14 1 -0.000054355 0.000036328 0.000024953 15 6 -0.000169755 0.000000163 -0.000061393 16 1 -0.000017225 -0.000000839 -0.000005524 17 6 -0.000173311 -0.000001470 -0.000063261 18 1 -0.000017613 0.000001004 -0.000005455 19 6 -0.000118146 -0.000000590 -0.000032975 20 6 -0.000123246 0.000000493 -0.000035147 21 8 -0.000133378 -0.000001685 -0.000029060 22 8 -0.000144072 0.000001454 -0.000033300 23 8 -0.000118551 -0.000000126 -0.000022263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295286 RMS 0.000074030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 6 Maximum DWI gradient std dev = 0.114844751 at pt 108 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25861 NET REACTION COORDINATE UP TO THIS POINT = 18.11674 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.150713 -1.408799 0.753984 2 1 0 2.143522 -2.509823 0.732615 3 6 0 1.477799 -0.723872 1.691753 4 1 0 0.890935 -1.230633 2.472796 5 6 0 1.500989 0.724177 1.708161 6 1 0 0.952744 1.231005 2.516675 7 6 0 2.169575 1.409112 0.767344 8 1 0 2.194387 2.510078 0.768783 9 6 0 2.915099 0.760352 -0.337034 10 1 0 2.454736 1.092422 -1.309134 11 1 0 3.967328 1.159295 -0.333908 12 6 0 2.964435 -0.760108 -0.301203 13 1 0 2.637012 -1.161001 -1.300146 14 1 0 4.032287 -1.089882 -0.163285 15 6 0 -1.087853 0.674017 -1.691179 16 1 0 -0.636692 1.380221 -2.388562 17 6 0 -1.089328 -0.674660 -1.691895 18 1 0 -0.640053 -1.381168 -2.390186 19 6 0 -1.854356 1.136262 -0.490880 20 6 0 -1.856261 -1.136444 -0.491695 21 8 0 -2.145608 2.223222 -0.028176 22 8 0 -2.148611 -2.223290 -0.029359 23 8 0 -2.309553 0.000007 0.207395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101255 0.000000 3 C 1.342143 2.133719 0.000000 4 H 2.138480 2.496704 1.100566 0.000000 5 C 2.425321 3.438502 1.448327 2.185890 0.000000 6 H 3.392753 4.312148 2.185800 2.462806 1.100519 7 C 2.818006 3.919176 2.425429 3.392896 1.342118 8 H 3.919148 5.020289 3.438576 4.312258 2.133700 9 C 2.545549 3.526120 2.895640 3.994547 2.486732 10 H 3.256530 4.152320 3.641243 4.705853 3.185798 11 H 3.328469 4.233931 3.721206 4.801410 3.231439 12 C 1.482013 2.191844 2.486619 3.495120 2.895223 13 H 2.125403 2.488969 3.238258 4.157971 3.727513 14 H 2.117407 2.527114 3.178135 4.103271 3.633262 15 C 4.561277 5.143287 4.469998 4.988184 4.273187 16 H 5.042207 5.709972 5.054428 5.725645 4.667249 17 C 4.125426 4.438174 4.247544 4.644911 4.497428 18 H 4.204158 4.332902 4.645380 5.100508 5.080649 19 C 4.905874 5.547424 4.396276 4.682115 4.032857 20 C 4.204965 4.402655 4.006696 4.042792 4.424071 21 O 5.679940 6.432508 4.977207 5.234938 4.308094 22 O 4.445358 4.368652 4.285012 4.060171 5.002611 23 O 4.709295 5.138578 4.131749 4.109701 4.158961 6 7 8 9 10 6 H 0.000000 7 C 2.138354 0.000000 8 H 2.496564 1.101247 0.000000 9 C 3.495141 1.482008 2.191757 0.000000 10 H 4.112421 2.119757 2.528888 1.125692 0.000000 11 H 4.149540 2.122989 2.486738 1.125323 1.800965 12 C 3.993979 2.545409 3.525899 1.521682 2.169697 13 H 4.809010 3.331440 4.237123 2.167144 2.260801 14 H 4.695987 3.252805 4.148053 2.168332 2.926446 15 C 4.709597 4.146750 4.493955 4.226675 3.587612 16 H 5.158481 4.223235 4.388669 4.148279 3.287084 17 C 5.051106 4.583711 5.194254 4.464341 3.978627 18 H 5.782538 5.064551 5.758032 4.630405 4.106707 19 C 4.115115 4.224879 4.457179 4.786719 4.386313 20 C 4.748222 4.926702 5.594075 5.136890 4.921458 21 O 4.130441 4.462783 4.421876 5.276944 4.907416 22 O 5.294606 5.698756 6.473287 5.885401 5.815718 23 O 4.182190 4.728817 5.186626 5.307685 5.117781 11 12 13 14 15 11 H 0.000000 12 C 2.165865 0.000000 13 H 2.843789 1.125081 0.000000 14 H 2.256575 1.126091 1.801195 0.000000 15 C 5.256666 4.517719 4.170709 5.626867 0.000000 16 H 5.046525 4.680405 4.284810 5.731722 1.090236 17 C 5.547728 4.286527 3.778306 5.360970 1.348678 18 H 5.648911 4.212113 3.460609 5.184081 2.216512 19 C 5.823846 5.181983 5.109278 6.302032 1.497303 20 C 6.261750 4.839114 4.565490 5.897883 2.303689 21 O 6.212359 5.923456 5.995358 7.011512 2.506882 22 O 6.995667 5.325227 5.064143 6.285385 3.504461 23 O 6.405950 5.352700 5.299917 6.445479 2.356146 16 17 18 19 20 16 H 0.000000 17 C 2.216475 0.000000 18 H 2.761392 1.090235 0.000000 19 C 2.267912 2.303724 3.379254 0.000000 20 C 3.379210 1.497302 2.267890 2.272707 0.000000 21 O 2.925560 3.504484 4.564802 1.216718 3.403810 22 O 4.564761 2.506864 2.925479 3.403848 1.216741 23 O 3.382670 2.356147 3.382648 1.409209 1.409156 21 22 23 21 O 0.000000 22 O 4.446513 0.000000 23 O 2.241664 2.241652 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071179 0.5245272 0.4574931 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.0370384345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000548 -0.000003 0.000154 Rot= 1.000000 0.000021 0.000022 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.939871706393E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.08D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.07D-08 Max=6.97D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133902 0.000009781 -0.000033918 2 1 0.000005353 0.000009350 -0.000006780 3 6 0.000051696 0.000004690 -0.000030758 4 1 0.000006567 0.000011713 -0.000025747 5 6 0.000147701 -0.000010464 0.000041367 6 1 0.000017411 -0.000002989 0.000004340 7 6 0.000190509 -0.000002618 0.000053103 8 1 0.000021196 -0.000008147 0.000009537 9 6 0.000116694 -0.000021415 -0.000040243 10 1 0.000018760 -0.000039073 0.000062187 11 1 -0.000058993 -0.000018807 -0.000021241 12 6 0.000320501 -0.000017512 0.000110619 13 1 0.000087621 0.000034944 0.000116984 14 1 -0.000093465 0.000052251 0.000024057 15 6 -0.000158922 0.000000005 -0.000055732 16 1 -0.000015924 -0.000000668 -0.000005111 17 6 -0.000162995 -0.000001319 -0.000057895 18 1 -0.000016354 0.000000839 -0.000005077 19 6 -0.000112128 -0.000000468 -0.000029807 20 6 -0.000117913 0.000000376 -0.000032402 21 8 -0.000127071 -0.000001499 -0.000026004 22 8 -0.000139189 0.000001203 -0.000031141 23 8 -0.000114959 -0.000000176 -0.000020337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320501 RMS 0.000076253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 15 Maximum DWI gradient std dev = 0.170207870 at pt 110 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25856 NET REACTION COORDINATE UP TO THIS POINT = 18.37530 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156609 -1.408749 0.753929 2 1 0 2.145052 -2.509635 0.728987 3 6 0 1.480438 -0.723841 1.689409 4 1 0 0.885938 -1.230412 2.464782 5 6 0 1.510248 0.724078 1.710708 6 1 0 0.965297 1.230646 2.521596 7 6 0 2.180933 1.409095 0.771415 8 1 0 2.210515 2.509907 0.776087 9 6 0 2.919617 0.760019 -0.337450 10 1 0 2.443994 1.081678 -1.305839 11 1 0 3.968373 1.167643 -0.350348 12 6 0 2.982543 -0.759647 -0.291559 13 1 0 2.676963 -1.169111 -1.293890 14 1 0 4.050733 -1.078930 -0.132080 15 6 0 -1.097226 0.673975 -1.694548 16 1 0 -0.647471 1.380163 -2.392860 17 6 0 -1.098966 -0.674701 -1.695402 18 1 0 -0.651412 -1.381233 -2.394779 19 6 0 -1.861113 1.136255 -0.492596 20 6 0 -1.863379 -1.136454 -0.493582 21 8 0 -2.151371 2.223214 -0.029281 22 8 0 -2.154953 -2.223289 -0.030728 23 8 0 -2.314884 0.000007 0.206633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101230 0.000000 3 C 1.342172 2.133818 0.000000 4 H 2.138557 2.496951 1.100568 0.000000 5 C 2.425316 3.438554 1.448382 2.185960 0.000000 6 H 3.392679 4.312189 2.185847 2.462993 1.100510 7 C 2.818003 3.919125 2.425453 3.392861 1.342140 8 H 3.919090 5.020190 3.438648 4.312330 2.133794 9 C 2.544965 3.525320 2.895036 3.993767 2.486476 10 H 3.244605 4.138528 3.627650 4.689444 3.177942 11 H 3.337621 4.244036 3.732042 4.814253 3.238376 12 C 1.482076 2.192115 2.486330 3.494967 2.894506 13 H 2.126443 2.484344 3.244997 4.164030 3.738047 14 H 2.116955 2.533766 3.170224 4.096653 3.619498 15 C 4.573862 5.149880 4.477656 4.985945 4.289195 16 H 5.054025 5.716174 5.061595 5.723908 4.682464 17 C 4.139664 4.446156 4.255900 4.642821 4.512889 18 H 4.219016 4.341822 4.653766 5.099169 5.095108 19 C 4.916600 5.552850 4.403074 4.679047 4.048520 20 C 4.217905 4.409968 4.014574 4.039738 4.438674 21 O 5.688872 6.436931 4.982877 5.231933 4.322317 22 O 4.457435 4.375981 4.292235 4.057141 5.015304 23 O 4.719997 5.144141 4.138484 4.105902 4.173507 6 7 8 9 10 6 H 0.000000 7 C 2.138399 0.000000 8 H 2.496773 1.101219 0.000000 9 C 3.494996 1.482071 2.192008 0.000000 10 H 4.105848 2.119289 2.535501 1.125815 0.000000 11 H 4.155779 2.124051 2.482055 1.125261 1.801134 12 C 3.993042 2.544786 3.525036 1.521660 2.170086 13 H 4.821469 3.340460 4.247064 2.166841 2.262845 14 H 4.679322 3.240791 4.134117 2.168717 2.937269 15 C 4.726494 4.167456 4.518388 4.240772 3.585743 16 H 5.174480 4.244212 4.414367 4.163341 3.290572 17 C 5.067011 4.602730 5.215616 4.477886 3.973562 18 H 5.797102 5.082606 5.778061 4.644331 4.102835 19 C 4.133141 4.243854 4.480472 4.798021 4.381585 20 C 4.764018 4.943328 5.612898 5.147624 4.912569 21 O 4.147985 4.480263 4.444869 5.286854 4.904088 22 O 5.308482 5.712929 6.489331 5.894529 5.805087 23 O 4.199180 4.745196 5.206066 5.317297 5.109257 11 12 13 14 15 11 H 0.000000 12 C 2.165586 0.000000 13 H 2.831683 1.125036 0.000000 14 H 2.258653 1.126235 1.801438 0.000000 15 C 5.264112 4.546225 4.219241 5.658221 0.000000 16 H 5.052033 4.708635 4.331096 5.764667 1.090238 17 C 5.557097 4.317025 3.829268 5.396923 1.348677 18 H 5.658523 4.244470 3.512126 5.226984 2.216518 19 C 5.831306 5.205368 5.152758 6.323523 1.497302 20 C 6.272058 4.864746 4.610451 5.925429 2.303685 21 O 6.218407 5.943342 6.034891 7.027149 2.506886 22 O 7.006833 5.348285 5.104340 6.311131 3.504458 23 O 6.415055 5.374756 5.341998 6.465285 2.356144 16 17 18 19 20 16 H 0.000000 17 C 2.216474 0.000000 18 H 2.761399 1.090238 0.000000 19 C 2.267911 2.303730 3.379263 0.000000 20 C 3.379208 1.497303 2.267891 2.272711 0.000000 21 O 2.925569 3.504486 4.564810 1.216713 3.403804 22 O 4.564760 2.506866 2.925480 3.403851 1.216741 23 O 3.382671 2.356146 3.382647 1.409216 1.409149 21 22 23 21 O 0.000000 22 O 4.446505 0.000000 23 O 2.241661 2.241643 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1074312 0.5212435 0.4549661 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.6864293238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000515 -0.000003 0.000151 Rot= 1.000000 0.000026 0.000024 -0.000017 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) = -0.940350993487E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.19D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.07D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.05D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132133 0.000011950 -0.000058935 2 1 0.000003813 0.000013509 -0.000009670 3 6 0.000033398 0.000008969 -0.000042197 4 1 0.000007580 0.000015992 -0.000032915 5 6 0.000150118 -0.000015842 0.000045972 6 1 0.000020370 -0.000005242 0.000003799 7 6 0.000199238 -0.000003137 0.000045421 8 1 0.000023028 -0.000012269 0.000010213 9 6 0.000101753 -0.000027723 -0.000077401 10 1 0.000029771 -0.000054954 0.000094259 11 1 -0.000096505 -0.000033004 -0.000026894 12 6 0.000349624 -0.000019640 0.000108072 13 1 0.000105477 0.000052874 0.000161573 14 1 -0.000139728 0.000070254 0.000020442 15 6 -0.000148660 -0.000000120 -0.000050536 16 1 -0.000014663 -0.000000495 -0.000004741 17 6 -0.000153273 -0.000001133 -0.000053028 18 1 -0.000015166 0.000000662 -0.000004773 19 6 -0.000106646 -0.000000345 -0.000026979 20 6 -0.000113112 0.000000257 -0.000030060 21 8 -0.000121491 -0.000001286 -0.000023339 22 8 -0.000135042 0.000000945 -0.000029513 23 8 -0.000112014 -0.000000222 -0.000018770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349624 RMS 0.000081512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000124 at pt 15 Maximum DWI gradient std dev = 0.223866723 at pt 112 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25856 NET REACTION COORDINATE UP TO THIS POINT = 18.63386 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.161518 -1.408684 0.753236 2 1 0 2.144982 -2.509365 0.724090 3 6 0 1.482024 -0.723778 1.686365 4 1 0 0.879102 -1.230050 2.455405 5 6 0 1.519482 0.723948 1.713351 6 1 0 0.978752 1.230148 2.527273 7 6 0 2.192118 1.409065 0.775477 8 1 0 2.227273 2.509650 0.783849 9 6 0 2.922322 0.759500 -0.338825 10 1 0 2.428885 1.068906 -1.302432 11 1 0 3.966768 1.176807 -0.370686 12 6 0 3.000837 -0.759001 -0.281295 13 1 0 2.720007 -1.178031 -1.286830 14 1 0 4.068914 -1.065953 -0.097663 15 6 0 -1.105733 0.673937 -1.697492 16 1 0 -0.657155 1.380107 -2.396582 17 6 0 -1.107758 -0.674739 -1.698501 18 1 0 -0.661712 -1.381290 -2.398825 19 6 0 -1.867343 1.136248 -0.494109 20 6 0 -1.869998 -1.136464 -0.495290 21 8 0 -2.156717 2.223204 -0.030249 22 8 0 -2.160923 -2.223289 -0.032000 23 8 0 -2.319910 0.000004 0.205923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101191 0.000000 3 C 1.342214 2.133966 0.000000 4 H 2.138663 2.497309 1.100567 0.000000 5 C 2.425315 3.438634 1.448462 2.186055 0.000000 6 H 3.392576 4.312252 2.185917 2.463263 1.100498 7 C 2.818003 3.919051 2.425484 3.392800 1.342175 8 H 3.919006 5.020046 3.438749 4.312426 2.133934 9 C 2.544100 3.524135 2.894127 3.992590 2.486092 10 H 3.230436 4.122065 3.611534 4.669943 3.168748 11 H 3.347669 4.255032 3.744013 4.828398 3.246151 12 C 1.482161 2.192501 2.485905 3.494735 2.893470 13 H 2.127671 2.479296 3.252513 4.170846 3.749650 14 H 2.116520 2.541699 3.160988 4.089008 3.603210 15 C 4.584573 5.154088 4.483368 4.981093 4.304429 16 H 5.063954 5.720014 5.066841 5.719683 4.696791 17 C 4.151850 4.451418 4.262241 4.637986 4.527632 18 H 4.231651 4.347722 4.660119 5.095148 5.108780 19 C 4.925879 5.556372 4.408223 4.673539 4.063676 20 C 4.229190 4.414953 4.020694 4.033969 4.452842 21 O 5.696632 6.439787 4.987174 5.226819 4.336168 22 O 4.468073 4.381134 4.297950 4.051600 5.027707 23 O 4.729393 5.147883 4.143703 4.099619 4.187764 6 7 8 9 10 6 H 0.000000 7 C 2.138471 0.000000 8 H 2.497090 1.101179 0.000000 9 C 3.494781 1.482161 2.192377 0.000000 10 H 4.098235 2.118838 2.543416 1.125944 0.000000 11 H 4.162842 2.125327 2.476947 1.125178 1.801354 12 C 3.991691 2.543876 3.523779 1.521618 2.170506 13 H 4.835150 3.350350 4.257874 2.166488 2.265772 14 H 4.659557 3.226523 4.117481 2.169127 2.949371 15 C 4.743742 4.187101 4.542668 4.251885 3.578491 16 H 5.190667 4.263936 4.439700 4.175185 3.289020 17 C 5.083236 4.620822 5.236872 4.488575 3.962956 18 H 5.811813 5.099669 5.797850 4.655307 4.093572 19 C 4.151846 4.262101 4.503920 4.806969 4.372128 20 C 4.780388 4.959371 5.631872 5.156112 4.898524 21 O 4.166323 4.497153 4.468129 5.294741 4.896795 22 O 5.322938 5.726691 6.505582 5.901742 5.789550 23 O 4.217000 4.761118 5.225821 5.324903 5.095954 11 12 13 14 15 11 H 0.000000 12 C 2.165263 0.000000 13 H 2.817622 1.124967 0.000000 14 H 2.261625 1.126379 1.801729 0.000000 15 C 5.267215 4.574149 4.270212 5.688905 0.000000 16 H 5.052350 4.736151 4.379594 5.796893 1.090241 17 C 5.562565 4.346968 3.882598 5.432649 1.348678 18 H 5.663924 4.276148 3.565652 5.270067 2.216524 19 C 5.835557 5.228427 5.198854 6.343975 1.497302 20 C 6.279696 4.890124 4.657941 5.952626 2.303681 21 O 6.221568 5.962964 6.076992 7.041419 2.506890 22 O 7.015978 5.371225 5.146906 6.336767 3.504455 23 O 6.421812 5.396650 5.386729 6.484251 2.356142 16 17 18 19 20 16 H 0.000000 17 C 2.216473 0.000000 18 H 2.761402 1.090241 0.000000 19 C 2.267912 2.303737 3.379274 0.000000 20 C 3.379206 1.497304 2.267894 2.272715 0.000000 21 O 2.925582 3.504490 4.564818 1.216707 3.403798 22 O 4.564759 2.506868 2.925483 3.403855 1.216743 23 O 3.382673 2.356146 3.382648 1.409225 1.409142 21 22 23 21 O 0.000000 22 O 4.446495 0.000000 23 O 2.241657 2.241633 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1078579 0.5182454 0.4526466 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.3710526860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000476 -0.000004 0.000150 Rot= 1.000000 0.000030 0.000025 -0.000019 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) = -0.940845477249E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.20D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.04D-08 Max=7.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132240 0.000013815 -0.000081723 2 1 0.000002544 0.000017750 -0.000012373 3 6 0.000017347 0.000013790 -0.000052192 4 1 0.000008785 0.000020146 -0.000039439 5 6 0.000152966 -0.000021496 0.000050910 6 1 0.000023663 -0.000007938 0.000002671 7 6 0.000208353 -0.000003748 0.000035716 8 1 0.000024867 -0.000016613 0.000010600 9 6 0.000088092 -0.000033563 -0.000113416 10 1 0.000043835 -0.000070530 0.000128396 11 1 -0.000135681 -0.000048845 -0.000030477 12 6 0.000377214 -0.000019401 0.000105112 13 1 0.000119886 0.000071493 0.000205115 14 1 -0.000185057 0.000086803 0.000013957 15 6 -0.000139032 -0.000000194 -0.000045755 16 1 -0.000013467 -0.000000344 -0.000004376 17 6 -0.000144162 -0.000000921 -0.000048563 18 1 -0.000014081 0.000000497 -0.000004501 19 6 -0.000101712 -0.000000217 -0.000024495 20 6 -0.000108809 0.000000170 -0.000028075 21 8 -0.000116605 -0.000001087 -0.000021066 22 8 -0.000131550 0.000000698 -0.000028407 23 8 -0.000109636 -0.000000265 -0.000017619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377214 RMS 0.000088467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000186 at pt 15 Maximum DWI gradient std dev = 0.263659056 at pt 76 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25863 NET REACTION COORDINATE UP TO THIS POINT = 18.89249 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.165661 -1.408603 0.752029 2 1 0 2.143732 -2.509001 0.718165 3 6 0 1.482805 -0.723677 1.682767 4 1 0 0.870914 -1.229520 2.444963 5 6 0 1.528672 0.723783 1.716047 6 1 0 0.992911 1.229488 2.533533 7 6 0 2.203081 1.409016 0.779463 8 1 0 2.244431 2.509291 0.791849 9 6 0 2.923516 0.758764 -0.340938 10 1 0 2.410514 1.054402 -1.298771 11 1 0 3.962824 1.186317 -0.393936 12 6 0 3.019080 -0.758149 -0.270569 13 1 0 2.765123 -1.187304 -1.278861 14 1 0 4.086411 -1.051253 -0.061044 15 6 0 -1.113461 0.673904 -1.700062 16 1 0 -0.665851 1.380058 -2.399791 17 6 0 -1.115788 -0.674772 -1.701239 18 1 0 -0.671053 -1.381338 -2.402387 19 6 0 -1.873109 1.136243 -0.495449 20 6 0 -1.876178 -1.136473 -0.496847 21 8 0 -2.161699 2.223193 -0.031104 22 8 0 -2.166570 -2.223290 -0.033201 23 8 0 -2.324674 -0.000001 0.205250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101137 0.000000 3 C 1.342270 2.134166 0.000000 4 H 2.138800 2.497793 1.100560 0.000000 5 C 2.425316 3.438744 1.448568 2.186174 0.000000 6 H 3.392436 4.312337 2.186013 2.463625 1.100482 7 C 2.818001 3.918946 2.425517 3.392704 1.342223 8 H 3.918889 5.019843 3.438880 4.312546 2.134127 9 C 2.542913 3.522506 2.892864 3.990953 2.485559 10 H 3.214363 4.103296 3.593296 4.647818 3.158494 11 H 3.358072 4.266291 3.756497 4.843091 3.254392 12 C 1.482269 2.193014 2.485327 3.494413 2.892072 13 H 2.129048 2.474090 3.260449 4.178119 3.761720 14 H 2.116145 2.550725 3.150706 4.080598 3.584806 15 C 4.593716 5.156356 4.487466 4.974133 4.318930 16 H 5.072284 5.721904 5.070473 5.713422 4.710282 17 C 4.162325 4.454479 4.266916 4.630953 4.541693 18 H 4.242409 4.351146 4.664772 5.088960 5.121701 19 C 4.933975 5.558388 4.412039 4.666104 4.078352 20 C 4.239129 4.418117 4.025405 4.026092 4.466594 21 O 5.703445 6.441412 4.990370 5.220045 4.349667 22 O 4.477559 4.384619 4.302479 4.044155 5.039834 23 O 4.737746 5.150224 4.147729 4.091432 4.201744 6 7 8 9 10 6 H 0.000000 7 C 2.138576 0.000000 8 H 2.497532 1.101122 0.000000 9 C 3.494482 1.482280 2.192877 0.000000 10 H 4.089842 2.118451 2.552445 1.126062 0.000000 11 H 4.170411 2.126771 2.471684 1.125065 1.801609 12 C 3.989868 2.542641 3.522070 1.521548 2.170919 13 H 4.849327 3.360575 4.268932 2.166096 2.269667 14 H 4.637171 3.210344 4.098511 2.169522 2.962158 15 C 4.761176 4.205696 4.566586 4.260470 3.567102 16 H 5.206904 4.282436 4.464468 4.184308 3.283644 17 C 5.099619 4.637990 5.257835 4.496824 3.948016 18 H 5.826534 5.115749 5.817232 4.663747 4.080056 19 C 4.171031 4.279618 4.527310 4.813936 4.359065 20 C 4.797150 4.974820 5.650819 5.162683 4.880445 21 O 4.185257 4.513447 4.491446 5.300940 4.886531 22 O 5.337801 5.740028 6.521884 5.907312 5.770150 23 O 4.235436 4.776570 5.245701 5.330811 5.078962 11 12 13 14 15 11 H 0.000000 12 C 2.164907 0.000000 13 H 2.802082 1.124865 0.000000 14 H 2.265571 1.126502 1.802052 0.000000 15 C 5.266612 4.601317 4.322605 5.718497 0.000000 16 H 5.048329 4.762796 4.429381 5.827950 1.090243 17 C 5.564621 4.376174 3.937329 5.467619 1.348678 18 H 5.665647 4.306982 3.620395 5.312655 2.216530 19 C 5.837031 5.250981 5.246504 6.363154 1.497302 20 C 6.284894 4.915066 4.706995 5.979101 2.303676 21 O 6.222262 5.982157 6.120617 7.054202 2.506894 22 O 7.023178 5.393880 5.191005 6.361935 3.504453 23 O 6.426431 5.418200 5.433075 6.502158 2.356140 16 17 18 19 20 16 H 0.000000 17 C 2.216471 0.000000 18 H 2.761403 1.090244 0.000000 19 C 2.267914 2.303745 3.379285 0.000000 20 C 3.379203 1.497304 2.267899 2.272719 0.000000 21 O 2.925596 3.504494 4.564828 1.216700 3.403791 22 O 4.564759 2.506871 2.925490 3.403859 1.216744 23 O 3.382676 2.356146 3.382650 1.409235 1.409134 21 22 23 21 O 0.000000 22 O 4.446486 0.000000 23 O 2.241655 2.241622 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1083975 0.5154975 0.4505103 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.0877407716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000439 -0.000005 0.000151 Rot= 1.000000 0.000033 0.000026 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941355279460E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.04D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.02D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=2.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133492 0.000015258 -0.000098463 2 1 0.000001768 0.000021263 -0.000014473 3 6 0.000005386 0.000018080 -0.000059821 4 1 0.000010079 0.000023558 -0.000044438 5 6 0.000154332 -0.000026350 0.000054369 6 1 0.000026479 -0.000010512 0.000001183 7 6 0.000214226 -0.000004383 0.000025466 8 1 0.000026214 -0.000020330 0.000010560 9 6 0.000076764 -0.000038717 -0.000141749 10 1 0.000058357 -0.000082317 0.000157173 11 1 -0.000168138 -0.000063168 -0.000030833 12 6 0.000396863 -0.000016948 0.000102569 13 1 0.000127429 0.000087562 0.000239778 14 1 -0.000221414 0.000098468 0.000005098 15 6 -0.000130033 -0.000000198 -0.000041282 16 1 -0.000012363 -0.000000225 -0.000003994 17 6 -0.000135605 -0.000000699 -0.000044403 18 1 -0.000013104 0.000000370 -0.000004222 19 6 -0.000097247 -0.000000105 -0.000022327 20 6 -0.000104896 0.000000112 -0.000026416 21 8 -0.000112326 -0.000000921 -0.000019143 22 8 -0.000128592 0.000000511 -0.000027731 23 8 -0.000107672 -0.000000307 -0.000016900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396863 RMS 0.000094656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000243 at pt 15 Maximum DWI gradient std dev = 0.296737821 at pt 360 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 19.15121 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169380 -1.408506 0.750479 2 1 0 2.141864 -2.508539 0.711530 3 6 0 1.483101 -0.723535 1.678764 4 1 0 0.861913 -1.228816 2.433761 5 6 0 1.537826 0.723580 1.718728 6 1 0 1.007525 1.228659 2.540123 7 6 0 2.213850 1.408946 0.783315 8 1 0 2.261803 2.508825 0.799867 9 6 0 2.923712 0.757803 -0.343490 10 1 0 2.390312 1.038575 -1.294737 11 1 0 3.957141 1.195732 -0.418874 12 6 0 3.037179 -0.757084 -0.259515 13 1 0 2.811365 -1.196498 -1.269928 14 1 0 4.103017 -1.035247 -0.023234 15 6 0 -1.120613 0.673878 -1.702338 16 1 0 -0.673798 1.380020 -2.402593 17 6 0 -1.123258 -0.674797 -1.703701 18 1 0 -0.679673 -1.381374 -2.405571 19 6 0 -1.878558 1.136241 -0.496662 20 6 0 -1.882067 -1.136480 -0.498304 21 8 0 -2.166446 2.223181 -0.031876 22 8 0 -2.172031 -2.223291 -0.034371 23 8 0 -2.329291 -0.000008 0.204588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101066 0.000000 3 C 1.342341 2.134421 0.000000 4 H 2.138971 2.498409 1.100547 0.000000 5 C 2.425316 3.438881 1.448701 2.186317 0.000000 6 H 3.392252 4.312439 2.186132 2.464083 1.100461 7 C 2.817994 3.918804 2.425551 3.392565 1.342286 8 H 3.918732 5.019574 3.439038 4.312686 2.134373 9 C 2.541394 3.520418 2.891234 3.988834 2.484873 10 H 3.196862 4.082750 3.573482 4.623718 3.147527 11 H 3.368312 4.277226 3.768891 4.857612 3.262722 12 C 1.482401 2.193652 2.484595 3.494002 2.890307 13 H 2.130524 2.468979 3.268450 4.185537 3.773680 14 H 2.115870 2.560583 3.139733 4.071738 3.564844 15 C 4.601814 5.157353 4.490428 4.965680 4.332835 16 H 5.079508 5.722464 5.072931 5.705678 4.723079 17 C 4.171665 4.456116 4.270428 4.622384 4.555200 18 H 4.251881 4.352917 4.668205 5.081230 5.134002 19 C 4.941345 5.559491 4.414974 4.657366 4.092666 20 C 4.248256 4.420211 4.029207 4.016835 4.480036 21 O 5.709695 6.442310 4.992856 5.212160 4.362917 22 O 4.486392 4.387188 4.306285 4.035526 5.051776 23 O 4.745514 5.151791 4.151027 4.082030 4.215542 6 7 8 9 10 6 H 0.000000 7 C 2.138714 0.000000 8 H 2.498105 1.101048 0.000000 9 C 3.494096 1.482424 2.193505 0.000000 10 H 4.080978 2.118163 2.562325 1.126152 0.000000 11 H 4.178155 2.128328 2.466519 1.124917 1.801884 12 C 3.987562 2.541073 3.519895 1.521450 2.171293 13 H 4.863303 3.370633 4.279659 2.165687 2.274523 14 H 4.612824 3.192735 4.077746 2.169874 2.975032 15 C 4.778623 4.223440 4.590076 4.267327 3.553271 16 H 5.223045 4.299925 4.488619 4.191556 3.276080 17 C 5.115997 4.654409 5.278441 4.503386 3.930403 18 H 5.841131 5.131019 5.836160 4.670401 4.063855 19 C 4.190475 4.296570 4.550556 4.819593 4.343928 20 C 4.814112 4.989818 5.669670 5.167959 4.859876 21 O 4.204563 4.529294 4.514729 5.306048 4.874643 22 O 5.352902 5.753061 6.538177 5.911774 5.748327 23 O 4.254256 4.791681 5.265619 5.335608 5.059771 11 12 13 14 15 11 H 0.000000 12 C 2.164536 0.000000 13 H 2.785652 1.124726 0.000000 14 H 2.270479 1.126594 1.802390 0.000000 15 C 5.263383 4.627810 4.375584 5.746896 0.000000 16 H 5.041299 4.788668 4.479703 5.857715 1.090246 17 C 5.564181 4.404733 3.992692 5.501622 1.348679 18 H 5.664670 4.337082 3.675760 5.354387 2.216535 19 C 5.836520 5.273081 5.294807 6.381123 1.497302 20 C 6.288233 4.939630 4.756817 6.004763 2.303672 21 O 6.221232 6.000959 6.164866 7.065663 2.506900 22 O 7.028820 5.416301 5.235947 6.386532 3.504452 23 O 6.429442 5.439445 5.480158 6.519065 2.356139 16 17 18 19 20 16 H 0.000000 17 C 2.216470 0.000000 18 H 2.761402 1.090248 0.000000 19 C 2.267917 2.303753 3.379297 0.000000 20 C 3.379201 1.497305 2.267905 2.272724 0.000000 21 O 2.925613 3.504499 4.564837 1.216694 3.403784 22 O 4.564759 2.506875 2.925499 3.403865 1.216746 23 O 3.382680 2.356146 3.382653 1.409246 1.409125 21 22 23 21 O 0.000000 22 O 4.446476 0.000000 23 O 2.241652 2.241611 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1090481 0.5129244 0.4485012 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.8284189695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000413 -0.000005 0.000156 Rot= 1.000000 0.000034 0.000027 -0.000022 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) = -0.941871220007E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.22D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.03D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.01D-08 Max=7.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.06D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.90D-09 Max=2.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135810 0.000016323 -0.000106774 2 1 0.000001726 0.000023507 -0.000015615 3 6 -0.000000877 0.000020912 -0.000063977 4 1 0.000011643 0.000025903 -0.000047439 5 6 0.000152131 -0.000029606 0.000054723 6 1 0.000027967 -0.000012409 -0.000000393 7 6 0.000213640 -0.000004932 0.000015903 8 1 0.000026578 -0.000022797 0.000010015 9 6 0.000070055 -0.000043200 -0.000157566 10 1 0.000071108 -0.000088026 0.000175216 11 1 -0.000187803 -0.000073585 -0.000027571 12 6 0.000403347 -0.000013462 0.000099525 13 1 0.000126657 0.000099100 0.000261210 14 1 -0.000244488 0.000103396 -0.000005426 15 6 -0.000121611 -0.000000132 -0.000037066 16 1 -0.000011358 -0.000000137 -0.000003595 17 6 -0.000127476 -0.000000467 -0.000040440 18 1 -0.000012210 0.000000290 -0.000003911 19 6 -0.000093149 -0.000000006 -0.000020413 20 6 -0.000101235 0.000000100 -0.000024987 21 8 -0.000108505 -0.000000803 -0.000017502 22 8 -0.000125981 0.000000374 -0.000027380 23 8 -0.000105969 -0.000000342 -0.000016538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403347 RMS 0.000097960 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= -0.0000211254 Current lowest Hessian eigenvalue = 0.0000008137 Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000282 at pt 15 Maximum DWI gradient std dev = 0.322579304 at pt 267 Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 19.41001 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.173093 -1.408395 0.748779 2 1 0 2.140025 -2.507988 0.704552 3 6 0 1.483267 -0.723355 1.674502 4 1 0 0.852653 -1.227949 2.422080 5 6 0 1.546968 0.723343 1.721304 6 1 0 1.022308 1.227674 2.546736 7 6 0 2.224516 1.408854 0.786993 8 1 0 2.279240 2.508257 0.807701 9 6 0 2.923563 0.756632 -0.346150 10 1 0 2.369862 1.021915 -1.290280 11 1 0 3.950534 1.204684 -0.444186 12 6 0 3.055181 -0.755825 -0.248239 13 1 0 2.857941 -1.205253 -1.260036 14 1 0 4.118742 -1.018430 0.014846 15 6 0 -1.127465 0.673862 -1.704417 16 1 0 -0.681314 1.379995 -2.405109 17 6 0 -1.130446 -0.674813 -1.705983 18 1 0 -0.687891 -1.381396 -2.408505 19 6 0 -1.883900 1.136241 -0.497799 20 6 0 -1.887885 -1.136484 -0.499719 21 8 0 -2.171141 2.223169 -0.032602 22 8 0 -2.177508 -2.223292 -0.035561 23 8 0 -2.333937 -0.000017 0.203907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100979 0.000000 3 C 1.342424 2.134724 0.000000 4 H 2.139173 2.499146 1.100528 0.000000 5 C 2.425313 3.439041 1.448856 2.186481 0.000000 6 H 3.392022 4.312552 2.186273 2.464631 1.100434 7 C 2.817977 3.918621 2.425580 3.392381 1.342362 8 H 3.918532 5.019236 3.439220 4.312842 2.134669 9 C 2.539570 3.517905 2.889265 3.986268 2.484047 10 H 3.178503 4.061083 3.552738 4.598416 3.136230 11 H 3.377964 4.287362 3.780685 4.871350 3.270805 12 C 1.482555 2.194401 2.483727 3.493513 2.888208 13 H 2.132046 2.464168 3.276197 4.192812 3.785039 14 H 2.115722 2.570953 3.128459 4.062760 3.543980 15 C 4.609518 5.157887 4.492798 4.956383 4.346333 16 H 5.086233 5.722443 5.074713 5.697032 4.735369 17 C 4.180594 4.457262 4.273351 4.612976 4.568335 18 H 4.260799 4.354015 4.670962 5.072610 5.145857 19 C 4.948568 5.560398 4.417556 4.647990 4.106794 20 C 4.257256 4.422143 4.032688 4.006972 4.493341 21 O 5.715871 6.443089 4.995088 5.203749 4.376071 22 O 4.495218 4.389751 4.309919 4.026485 5.063690 23 O 4.753287 5.153339 4.154144 4.072157 4.229322 6 7 8 9 10 6 H 0.000000 7 C 2.138884 0.000000 8 H 2.498802 1.100958 0.000000 9 C 3.493628 1.482590 2.194246 0.000000 10 H 4.071969 2.117997 2.572732 1.126206 0.000000 11 H 4.185767 2.129936 2.461655 1.124735 1.802166 12 C 3.984812 2.539202 3.517289 1.521328 2.171606 13 H 4.876494 3.380105 4.289590 2.165292 2.280222 14 H 4.587303 3.174274 4.055848 2.170165 2.987464 15 C 4.795888 4.240650 4.613174 4.273473 3.538919 16 H 5.238922 4.316734 4.512206 4.197980 3.268140 17 C 5.132195 4.670371 5.298726 4.509232 3.912013 18 H 5.855463 5.145757 5.854677 4.676224 4.046750 19 C 4.209941 4.313245 4.573673 4.824811 4.328463 20 C 4.831082 5.004619 5.688445 5.172766 4.838603 21 O 4.223993 4.544958 4.537981 5.310843 4.862661 22 O 5.368077 5.766012 6.554483 5.915855 5.725754 23 O 4.273225 4.806703 5.285584 5.340074 5.040105 11 12 13 14 15 11 H 0.000000 12 C 2.164174 0.000000 13 H 2.768965 1.124554 0.000000 14 H 2.276233 1.126649 1.802733 0.000000 15 C 5.258900 4.653922 4.428545 5.774289 0.000000 16 H 5.032888 4.814064 4.530014 5.886353 1.090250 17 C 5.562463 4.432950 4.048143 5.534735 1.348680 18 H 5.662273 4.366770 3.731345 5.395192 2.216540 19 C 5.835081 5.294971 5.343094 6.398212 1.497302 20 C 6.290571 4.964075 4.806836 6.029783 2.303668 21 O 6.219455 6.019580 6.209053 7.076217 2.506906 22 O 7.033555 5.438725 5.281239 6.410694 3.504451 23 O 6.431632 5.460611 5.527324 6.535287 2.356138 16 17 18 19 20 16 H 0.000000 17 C 2.216468 0.000000 18 H 2.761400 1.090252 0.000000 19 C 2.267920 2.303762 3.379309 0.000000 20 C 3.379200 1.497306 2.267913 2.272729 0.000000 21 O 2.925631 3.504504 4.564847 1.216687 3.403777 22 O 4.564760 2.506878 2.925511 3.403870 1.216748 23 O 3.382685 2.356145 3.382657 1.409257 1.409117 21 22 23 21 O 0.000000 22 O 4.446466 0.000000 23 O 2.241649 2.241600 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1098066 0.5104243 0.4465412 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.5815151457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000404 -0.000005 0.000164 Rot= 1.000000 0.000035 0.000028 -0.000022 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) = -0.942375580479E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.22D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.01D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.00D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.06D-08 Max=9.99D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=2.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139164 0.000017081 -0.000105564 2 1 0.000002577 0.000024162 -0.000015532 3 6 -0.000000349 0.000021593 -0.000063615 4 1 0.000013705 0.000027024 -0.000048204 5 6 0.000144505 -0.000030744 0.000050817 6 1 0.000027432 -0.000013180 -0.000001802 7 6 0.000204473 -0.000005251 0.000007929 8 1 0.000025548 -0.000023618 0.000008936 9 6 0.000070651 -0.000046823 -0.000158101 10 1 0.000080325 -0.000086694 0.000179578 11 1 -0.000191334 -0.000078556 -0.000021063 12 6 0.000393283 -0.000010542 0.000094069 13 1 0.000117695 0.000105104 0.000267721 14 1 -0.000252731 0.000101076 -0.000016703 15 6 -0.000113689 0.000000001 -0.000033069 16 1 -0.000010453 -0.000000071 -0.000003190 17 6 -0.000119618 -0.000000212 -0.000036596 18 1 -0.000011371 0.000000250 -0.000003566 19 6 -0.000089319 0.000000075 -0.000018685 20 6 -0.000097666 0.000000132 -0.000023675 21 8 -0.000104991 -0.000000722 -0.000016055 22 8 -0.000123487 0.000000282 -0.000027209 23 8 -0.000104351 -0.000000369 -0.000016421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393283 RMS 0.000097125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000200 at pt 42 Maximum DWI gradient std dev = 0.341469851 at pt 354 Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 19.66883 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177296 -1.408275 0.747162 2 1 0 2.138967 -2.507375 0.697680 3 6 0 1.483704 -0.723147 1.670133 4 1 0 0.843745 -1.226955 2.410226 5 6 0 1.556101 0.723081 1.723651 6 1 0 1.036862 1.226571 2.552969 7 6 0 2.235196 1.408744 0.790453 8 1 0 2.296563 2.507611 0.815133 9 6 0 2.923887 0.755293 -0.348544 10 1 0 2.350999 1.005048 -1.285445 11 1 0 3.944097 1.212858 -0.468372 12 6 0 3.073217 -0.754421 -0.236847 13 1 0 2.904064 -1.213263 -1.249280 14 1 0 4.133769 -1.001439 0.052248 15 6 0 -1.134345 0.673859 -1.706398 16 1 0 -0.688767 1.379988 -2.407464 17 6 0 -1.137681 -0.674816 -1.708189 18 1 0 -0.696079 -1.381398 -2.411317 19 6 0 -1.889399 1.136245 -0.498917 20 6 0 -1.893903 -1.136485 -0.501160 21 8 0 -2.176020 2.223156 -0.033317 22 8 0 -2.183269 -2.223292 -0.036835 23 8 0 -2.338841 -0.000026 0.203170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100880 0.000000 3 C 1.342515 2.135065 0.000000 4 H 2.139397 2.499978 1.100503 0.000000 5 C 2.425303 3.439214 1.449028 2.186659 0.000000 6 H 3.391746 4.312665 2.186428 2.465250 1.100400 7 C 2.817946 3.918399 2.425601 3.392154 1.342446 8 H 3.918292 5.018836 3.439414 4.313002 2.135002 9 C 2.537517 3.515065 2.887035 3.983354 2.483117 10 H 3.160030 4.039165 3.531898 4.572924 3.125064 11 H 3.386657 4.296313 3.791419 4.883769 3.278318 12 C 1.482724 2.195225 2.482761 3.492969 2.885863 13 H 2.133542 2.459828 3.283384 4.199653 3.795359 14 H 2.115704 2.581407 3.117346 4.054032 3.523056 15 C 4.617597 5.158916 4.495194 4.946971 4.359605 16 H 5.093171 5.722725 5.076377 5.688135 4.747322 17 C 4.189962 4.459024 4.276336 4.603504 4.581277 18 H 4.270011 4.355591 4.673648 5.063812 5.157432 19 C 4.956339 5.561972 4.420400 4.638739 4.120920 20 C 4.266948 4.424997 4.036532 3.997383 4.506695 21 O 5.722569 6.444485 4.997602 5.195493 4.389292 22 O 4.504823 4.393397 4.314031 4.017911 5.075757 23 O 4.761784 5.155783 4.157731 4.062671 4.243267 6 7 8 9 10 6 H 0.000000 7 C 2.139078 0.000000 8 H 2.499597 1.100856 0.000000 9 C 3.493100 1.482771 2.195063 0.000000 10 H 4.063183 2.117955 2.583233 1.126216 0.000000 11 H 4.192936 2.131515 2.457263 1.124523 1.802431 12 C 3.981726 2.537106 3.514357 1.521187 2.171840 13 H 4.888387 3.388630 4.298344 2.164932 2.286502 14 H 4.561630 3.155710 4.033702 2.170381 2.998947 15 C 4.812675 4.257714 4.635935 4.280146 3.526260 16 H 5.254258 4.333250 4.535290 4.204839 3.261852 17 C 5.147949 4.686228 5.318743 4.515549 3.895066 18 H 5.869304 5.160291 5.872843 4.682375 4.030805 19 C 4.229086 4.330013 4.596700 4.830679 4.314720 20 C 4.847796 5.019553 5.707195 5.178148 4.818761 21 O 4.243191 4.560777 4.561226 5.316300 4.852372 22 O 5.383111 5.779180 6.570859 5.920488 5.704453 23 O 4.292023 4.821965 5.305630 5.345204 5.022026 11 12 13 14 15 11 H 0.000000 12 C 2.163844 0.000000 13 H 2.752734 1.124353 0.000000 14 H 2.282571 1.126660 1.803058 0.000000 15 C 5.254884 4.680079 4.480952 5.801076 0.000000 16 H 5.025081 4.839401 4.579823 5.914239 1.090253 17 C 5.561018 4.461260 4.103196 5.567225 1.348681 18 H 5.660073 4.396477 3.786770 5.435159 2.216545 19 C 5.834079 5.317034 5.390781 6.414984 1.497303 20 C 6.293070 4.988799 4.856549 6.054529 2.303665 21 O 6.218184 6.038367 6.252583 7.086520 2.506912 22 O 7.038321 5.461523 5.326456 6.434736 3.504450 23 O 6.434078 5.482070 5.574011 6.551357 2.356137 16 17 18 19 20 16 H 0.000000 17 C 2.216468 0.000000 18 H 2.761399 1.090257 0.000000 19 C 2.267924 2.303771 3.379321 0.000000 20 C 3.379199 1.497307 2.267921 2.272735 0.000000 21 O 2.925650 3.504510 4.564858 1.216681 3.403771 22 O 4.564762 2.506882 2.925524 3.403876 1.216750 23 O 3.382690 2.356145 3.382662 1.409268 1.409109 21 22 23 21 O 0.000000 22 O 4.446456 0.000000 23 O 2.241646 2.241588 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1106669 0.5078743 0.4445347 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.3324690542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000418 -0.000005 0.000174 Rot= 1.000000 0.000035 0.000030 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.942845989060E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=9.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=2.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.98D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.05D-08 Max=9.97D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.92D-09 Max=2.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142454 0.000017536 -0.000094285 2 1 0.000004269 0.000022863 -0.000014044 3 6 0.000007268 0.000019385 -0.000058345 4 1 0.000016154 0.000026623 -0.000046443 5 6 0.000130430 -0.000029159 0.000041994 6 1 0.000024365 -0.000012367 -0.000002670 7 6 0.000185736 -0.000005218 0.000002866 8 1 0.000022898 -0.000022350 0.000007431 9 6 0.000079880 -0.000049015 -0.000141628 10 1 0.000083449 -0.000077937 0.000167710 11 1 -0.000175986 -0.000076353 -0.000012578 12 6 0.000364748 -0.000009620 0.000085262 13 1 0.000101496 0.000104201 0.000257301 14 1 -0.000244082 0.000091399 -0.000026896 15 6 -0.000106237 0.000000197 -0.000029287 16 1 -0.000009646 -0.000000017 -0.000002794 17 6 -0.000111899 0.000000077 -0.000032825 18 1 -0.000010563 0.000000247 -0.000003191 19 6 -0.000085661 0.000000160 -0.000017075 20 6 -0.000093981 0.000000189 -0.000022367 21 8 -0.000101651 -0.000000674 -0.000014726 22 8 -0.000120815 0.000000229 -0.000027042 23 8 -0.000102626 -0.000000396 -0.000016368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364748 RMS 0.000091380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000278 at pt 13 Maximum DWI gradient std dev = 0.356027204 at pt 264 Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 19.92761 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.182584 -1.408161 0.745923 2 1 0 2.139638 -2.506753 0.691543 3 6 0 1.484899 -0.722931 1.665864 4 1 0 0.835995 -1.225916 2.398645 5 6 0 1.565138 0.722815 1.725564 6 1 0 1.050504 1.225439 2.558221 7 6 0 2.245983 1.408622 0.793624 8 1 0 2.313421 2.506940 0.821859 9 6 0 2.925770 0.753873 -0.350200 10 1 0 2.336125 0.988929 -1.280434 11 1 0 3.939400 1.219908 -0.489433 12 6 0 3.091413 -0.752971 -0.225536 13 1 0 2.948605 -1.220202 -1.237941 14 1 0 4.148398 -0.985246 0.087686 15 6 0 -1.141623 0.673876 -1.708375 16 1 0 -0.696570 1.380011 -2.409774 17 6 0 -1.145331 -0.674799 -1.710415 18 1 0 -0.704635 -1.381371 -2.414129 19 6 0 -1.895366 1.136254 -0.500073 20 6 0 -1.900445 -1.136480 -0.502697 21 8 0 -2.181366 2.223144 -0.034056 22 8 0 -2.189633 -2.223291 -0.038265 23 8 0 -2.344288 -0.000037 0.202336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100776 0.000000 3 C 1.342608 2.135417 0.000000 4 H 2.139628 2.500845 1.100471 0.000000 5 C 2.425283 3.439384 1.449202 2.186833 0.000000 6 H 3.391442 4.312767 2.186583 2.465891 1.100362 7 C 2.817900 3.918150 2.425608 3.391895 1.342533 8 H 3.918022 5.018396 3.439602 4.313149 2.135348 9 C 2.535389 3.512109 2.884714 3.980310 2.482152 10 H 3.142568 4.018345 3.512225 4.548797 3.114685 11 H 3.394002 4.303702 3.800593 4.894300 3.284879 12 C 1.482894 2.196056 2.481770 3.492408 2.883444 13 H 2.134907 2.456125 3.289650 4.205699 3.804163 14 H 2.115787 2.591282 3.107037 4.046043 3.503334 15 C 4.626965 5.161655 4.498353 4.938400 4.372744 16 H 5.101162 5.724437 5.078582 5.679833 4.759018 17 C 4.200766 4.462789 4.280150 4.594971 4.594118 18 H 4.280500 4.359080 4.676959 5.055740 5.168804 19 C 4.965504 5.565313 4.424256 4.630632 4.135152 20 C 4.278317 4.430140 4.041563 3.989222 4.520221 21 O 5.730515 6.447441 5.001058 5.188306 4.402674 22 O 4.516157 4.399496 4.319412 4.010950 5.088118 23 O 4.771883 5.160285 4.162590 4.054720 4.257505 6 7 8 9 10 6 H 0.000000 7 C 2.139282 0.000000 8 H 2.500431 1.100748 0.000000 9 C 3.492550 1.482950 2.195891 0.000000 10 H 4.055124 2.118014 2.593165 1.126175 0.000000 11 H 4.199279 2.132958 2.453517 1.124286 1.802644 12 C 3.978532 2.534940 3.511314 1.521037 2.171977 13 H 4.898447 3.395828 4.305557 2.164619 2.292858 14 H 4.537358 3.138174 4.012669 2.170505 3.008895 15 C 4.828403 4.275012 4.658275 4.288908 3.518114 16 H 5.268503 4.349850 4.557791 4.213697 3.259692 17 C 5.162736 4.702326 5.338430 4.523843 3.882449 18 H 5.882197 5.174930 5.890606 4.690300 4.018683 19 C 4.247265 4.347253 4.619542 4.838598 4.305367 20 C 4.863741 5.034964 5.725873 5.185465 4.803204 21 O 4.261490 4.577108 4.584346 5.323678 4.846078 22 O 5.397589 5.792886 6.587290 5.926901 5.687164 23 O 4.310057 4.837823 5.325691 5.352307 5.008286 11 12 13 14 15 11 H 0.000000 12 C 2.163556 0.000000 13 H 2.737896 1.124127 0.000000 14 H 2.288984 1.126622 1.803328 0.000000 15 C 5.253643 4.706728 4.531976 5.827764 0.000000 16 H 5.020513 4.865112 4.628347 5.941839 1.090257 17 C 5.561942 4.490097 4.157043 5.599385 1.348682 18 H 5.660227 4.426602 3.841296 5.474296 2.216549 19 C 5.835375 5.339710 5.437039 6.432208 1.497303 20 C 6.297343 5.014234 4.905189 6.079468 2.303662 21 O 6.219133 6.057732 6.294646 7.097499 2.506918 22 O 7.044446 5.485103 5.370931 6.459045 3.504450 23 O 6.438287 5.504255 5.619422 6.568009 2.356136 16 17 18 19 20 16 H 0.000000 17 C 2.216468 0.000000 18 H 2.761398 1.090262 0.000000 19 C 2.267926 2.303779 3.379333 0.000000 20 C 3.379199 1.497308 2.267930 2.272741 0.000000 21 O 2.925667 3.504515 4.564867 1.216674 3.403765 22 O 4.564765 2.506887 2.925539 3.403881 1.216752 23 O 3.382695 2.356145 3.382667 1.409279 1.409102 21 22 23 21 O 0.000000 22 O 4.446445 0.000000 23 O 2.241642 2.241576 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1116137 0.5051342 0.4423705 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.0636976093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\OPT TS ENDO AM1 IRC.chk" B after Tr= 0.000464 -0.000005 0.000186 Rot= 1.000000 0.000033 0.000033 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.943262359298E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=9.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.99D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.97D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.07D-08 Max=9.95D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142392 0.000017570 -0.000072723 2 1 0.000006387 0.000019039 -0.000011118 3 6 0.000020939 0.000013460 -0.000049337 4 1 0.000018094 0.000024033 -0.000041652 5 6 0.000110642 -0.000023995 0.000028295 6 1 0.000018635 -0.000009498 -0.000002430 7 6 0.000158066 -0.000004844 0.000003000 8 1 0.000018745 -0.000018350 0.000005795 9 6 0.000095499 -0.000048714 -0.000107048 10 1 0.000076037 -0.000061642 0.000136163 11 1 -0.000138447 -0.000064288 -0.000004567 12 6 0.000317501 -0.000011290 0.000075260 13 1 0.000079771 0.000093482 0.000225389 14 1 -0.000213403 0.000074229 -0.000032194 15 6 -0.000099284 0.000000464 -0.000025752 16 1 -0.000008938 0.000000029 -0.000002422 17 6 -0.000104269 0.000000409 -0.000029119 18 1 -0.000009773 0.000000271 -0.000002797 19 6 -0.000082105 0.000000247 -0.000015541 20 6 -0.000089997 0.000000278 -0.000020936 21 8 -0.000098395 -0.000000655 -0.000013434 22 8 -0.000117557 0.000000195 -0.000026635 23 8 -0.000100540 -0.000000431 -0.000016198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317501 RMS 0.000080180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000225 at pt 13 Maximum DWI gradient std dev = 0.360577234 at pt 263 Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25855 NET REACTION COORDINATE UP TO THIS POINT = 20.18616 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001483 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04282 -20.18616 2 -0.04278 -19.92761 3 -0.04273 -19.66883 4 -0.04268 -19.41001 5 -0.04263 -19.15121 6 -0.04258 -18.89249 7 -0.04253 -18.63386 8 -0.04248 -18.37530 9 -0.04244 -18.11674 10 -0.04239 -17.85813 11 -0.04234 -17.59945 12 -0.04229 -17.34071 13 -0.04224 -17.08193 14 -0.04218 -16.82314 15 -0.04212 -16.56433 16 -0.04206 -16.30552 17 -0.04200 -16.04670 18 -0.04193 -15.78788 19 -0.04186 -15.52906 20 -0.04178 -15.27023 21 -0.04170 -15.01141 22 -0.04161 -14.75258 23 -0.04152 -14.49375 24 -0.04142 -14.23492 25 -0.04131 -13.97609 26 -0.04120 -13.71725 27 -0.04107 -13.45842 28 -0.04095 -13.19958 29 -0.04081 -12.94074 30 -0.04066 -12.68190 31 -0.04050 -12.42307 32 -0.04034 -12.16423 33 -0.04016 -11.90539 34 -0.03997 -11.64655 35 -0.03977 -11.38771 36 -0.03956 -11.12887 37 -0.03933 -10.87003 38 -0.03910 -10.61119 39 -0.03885 -10.35235 40 -0.03858 -10.09351 41 -0.03831 -9.83467 42 -0.03801 -9.57583 43 -0.03771 -9.31699 44 -0.03739 -9.05816 45 -0.03705 -8.79932 46 -0.03670 -8.54048 47 -0.03633 -8.28165 48 -0.03594 -8.02282 49 -0.03554 -7.76399 50 -0.03512 -7.50516 51 -0.03468 -7.24633 52 -0.03422 -6.98750 53 -0.03374 -6.72868 54 -0.03324 -6.46985 55 -0.03271 -6.21103 56 -0.03216 -5.95221 57 -0.03158 -5.69340 58 -0.03096 -5.43458 59 -0.03032 -5.17577 60 -0.02963 -4.91695 61 -0.02890 -4.65814 62 -0.02811 -4.39933 63 -0.02727 -4.14052 64 -0.02636 -3.88170 65 -0.02537 -3.62289 66 -0.02428 -3.36408 67 -0.02309 -3.10527 68 -0.02177 -2.84646 69 -0.02030 -2.58764 70 -0.01866 -2.32883 71 -0.01684 -2.07002 72 -0.01482 -1.81123 73 -0.01259 -1.55246 74 -0.01017 -1.29372 75 -0.00760 -1.03499 76 -0.00500 -0.77627 77 -0.00258 -0.51754 78 -0.00074 -0.25881 79 0.00000 0.00000 80 -0.00088 0.25886 81 -0.00359 0.51765 82 -0.00797 0.77644 83 -0.01365 1.03523 84 -0.02031 1.29402 85 -0.02773 1.55282 86 -0.03572 1.81162 87 -0.04415 2.07043 88 -0.05290 2.32925 89 -0.06178 2.58807 90 -0.07060 2.84689 91 -0.07911 3.10571 92 -0.08699 3.36451 93 -0.09389 3.62328 94 -0.09945 3.88191 95 -0.10337 4.14000 96 -0.10566 4.39593 97 -0.10678 4.64827 98 -0.10738 4.90167 99 -0.10779 5.15855 100 -0.10811 5.41676 101 -0.10835 5.67549 102 -0.10852 5.93429 103 -0.10863 6.19305 104 -0.10867 6.45068 -------------------------------------------------------------------------- Total number of points: 103 Total number of gradient calculations: 104 Total number of Hessian calculations: 104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.182584 -1.408161 0.745923 2 1 0 2.139638 -2.506753 0.691543 3 6 0 1.484899 -0.722931 1.665864 4 1 0 0.835995 -1.225916 2.398645 5 6 0 1.565138 0.722815 1.725564 6 1 0 1.050504 1.225439 2.558221 7 6 0 2.245983 1.408622 0.793624 8 1 0 2.313421 2.506940 0.821859 9 6 0 2.925770 0.753873 -0.350200 10 1 0 2.336125 0.988929 -1.280434 11 1 0 3.939400 1.219908 -0.489433 12 6 0 3.091413 -0.752971 -0.225536 13 1 0 2.948605 -1.220202 -1.237941 14 1 0 4.148398 -0.985246 0.087686 15 6 0 -1.141623 0.673876 -1.708375 16 1 0 -0.696570 1.380011 -2.409774 17 6 0 -1.145331 -0.674799 -1.710415 18 1 0 -0.704635 -1.381371 -2.414129 19 6 0 -1.895366 1.136254 -0.500073 20 6 0 -1.900445 -1.136480 -0.502697 21 8 0 -2.181366 2.223144 -0.034056 22 8 0 -2.189633 -2.223291 -0.038265 23 8 0 -2.344288 -0.000037 0.202336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100776 0.000000 3 C 1.342608 2.135417 0.000000 4 H 2.139628 2.500845 1.100471 0.000000 5 C 2.425283 3.439384 1.449202 2.186833 0.000000 6 H 3.391442 4.312767 2.186583 2.465891 1.100362 7 C 2.817900 3.918150 2.425608 3.391895 1.342533 8 H 3.918022 5.018396 3.439602 4.313149 2.135348 9 C 2.535389 3.512109 2.884714 3.980310 2.482152 10 H 3.142568 4.018345 3.512225 4.548797 3.114685 11 H 3.394002 4.303702 3.800593 4.894300 3.284879 12 C 1.482894 2.196056 2.481770 3.492408 2.883444 13 H 2.134907 2.456125 3.289650 4.205699 3.804163 14 H 2.115787 2.591282 3.107037 4.046043 3.503334 15 C 4.626965 5.161655 4.498353 4.938400 4.372744 16 H 5.101162 5.724437 5.078582 5.679833 4.759018 17 C 4.200766 4.462789 4.280150 4.594971 4.594118 18 H 4.280500 4.359080 4.676959 5.055740 5.168804 19 C 4.965504 5.565313 4.424256 4.630632 4.135152 20 C 4.278317 4.430140 4.041563 3.989222 4.520221 21 O 5.730515 6.447441 5.001058 5.188306 4.402674 22 O 4.516157 4.399496 4.319412 4.010950 5.088118 23 O 4.771883 5.160285 4.162590 4.054720 4.257505 6 7 8 9 10 6 H 0.000000 7 C 2.139282 0.000000 8 H 2.500431 1.100748 0.000000 9 C 3.492550 1.482950 2.195891 0.000000 10 H 4.055124 2.118014 2.593165 1.126175 0.000000 11 H 4.199279 2.132958 2.453517 1.124286 1.802644 12 C 3.978532 2.534940 3.511314 1.521037 2.171977 13 H 4.898447 3.395828 4.305557 2.164619 2.292858 14 H 4.537358 3.138174 4.012669 2.170505 3.008895 15 C 4.828403 4.275012 4.658275 4.288908 3.518114 16 H 5.268503 4.349850 4.557791 4.213697 3.259692 17 C 5.162736 4.702326 5.338430 4.523843 3.882449 18 H 5.882197 5.174930 5.890606 4.690300 4.018683 19 C 4.247265 4.347253 4.619542 4.838598 4.305367 20 C 4.863741 5.034964 5.725873 5.185465 4.803204 21 O 4.261490 4.577108 4.584346 5.323678 4.846078 22 O 5.397589 5.792886 6.587290 5.926901 5.687164 23 O 4.310057 4.837823 5.325691 5.352307 5.008286 11 12 13 14 15 11 H 0.000000 12 C 2.163556 0.000000 13 H 2.737896 1.124127 0.000000 14 H 2.288984 1.126622 1.803328 0.000000 15 C 5.253643 4.706728 4.531976 5.827764 0.000000 16 H 5.020513 4.865112 4.628347 5.941839 1.090257 17 C 5.561942 4.490097 4.157043 5.599385 1.348682 18 H 5.660227 4.426602 3.841296 5.474296 2.216549 19 C 5.835375 5.339710 5.437039 6.432208 1.497303 20 C 6.297343 5.014234 4.905189 6.079468 2.303662 21 O 6.219133 6.057732 6.294646 7.097499 2.506918 22 O 7.044446 5.485103 5.370931 6.459045 3.504450 23 O 6.438287 5.504255 5.619422 6.568009 2.356136 16 17 18 19 20 16 H 0.000000 17 C 2.216468 0.000000 18 H 2.761398 1.090262 0.000000 19 C 2.267926 2.303779 3.379333 0.000000 20 C 3.379199 1.497308 2.267930 2.272741 0.000000 21 O 2.925667 3.504515 4.564867 1.216674 3.403765 22 O 4.564765 2.506887 2.925539 3.403881 1.216752 23 O 3.382695 2.356145 3.382667 1.409279 1.409102 21 22 23 21 O 0.000000 22 O 4.446445 0.000000 23 O 2.241642 2.241576 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1116137 0.5051342 0.4423705 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55759 -1.46057 -1.42639 -1.39084 -1.27764 Alpha occ. eigenvalues -- -1.16480 -1.16419 -0.98727 -0.88493 -0.84734 Alpha occ. eigenvalues -- -0.83789 -0.83650 -0.69096 -0.65219 -0.65049 Alpha occ. eigenvalues -- -0.64373 -0.62121 -0.60962 -0.57673 -0.57048 Alpha occ. eigenvalues -- -0.56570 -0.56049 -0.55629 -0.51892 -0.49746 Alpha occ. eigenvalues -- -0.47328 -0.46850 -0.44856 -0.43988 -0.43771 Alpha occ. eigenvalues -- -0.43689 -0.42598 -0.42368 -0.32844 Alpha virt. eigenvalues -- -0.05539 0.01007 0.03867 0.03900 0.04818 Alpha virt. eigenvalues -- 0.06680 0.07645 0.08508 0.12299 0.12903 Alpha virt. eigenvalues -- 0.13339 0.13620 0.13694 0.13907 0.15136 Alpha virt. eigenvalues -- 0.15577 0.15715 0.16623 0.16934 0.17279 Alpha virt. eigenvalues -- 0.18046 0.18610 0.18627 0.20786 0.20882 Alpha virt. eigenvalues -- 0.21148 0.21397 0.22008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.162637 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.874170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140353 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.864525 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137790 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865085 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.162569 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873916 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127283 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.923759 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.910622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130225 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.918709 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.908321 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151465 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810906 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150631 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810704 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.684277 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.684352 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.227462 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.228221 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.252019 Mulliken charges: 1 1 C -0.162637 2 H 0.125830 3 C -0.140353 4 H 0.135475 5 C -0.137790 6 H 0.134915 7 C -0.162569 8 H 0.126084 9 C -0.127283 10 H 0.076241 11 H 0.089378 12 C -0.130225 13 H 0.081291 14 H 0.091679 15 C -0.151465 16 H 0.189094 17 C -0.150631 18 H 0.189296 19 C 0.315723 20 C 0.315648 21 O -0.227462 22 O -0.228221 23 O -0.252019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036807 3 C -0.004878 5 C -0.002875 7 C -0.036485 9 C 0.038336 12 C 0.042746 15 C 0.037629 17 C 0.038665 19 C 0.315723 20 C 0.315648 21 O -0.227462 22 O -0.228221 23 O -0.252019 APT charges: 1 1 C -0.162637 2 H 0.125830 3 C -0.140353 4 H 0.135475 5 C -0.137790 6 H 0.134915 7 C -0.162569 8 H 0.126084 9 C -0.127283 10 H 0.076241 11 H 0.089378 12 C -0.130225 13 H 0.081291 14 H 0.091679 15 C -0.151465 16 H 0.189094 17 C -0.150631 18 H 0.189296 19 C 0.315723 20 C 0.315648 21 O -0.227462 22 O -0.228221 23 O -0.252019 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036807 3 C -0.004878 5 C -0.002875 7 C -0.036485 9 C 0.038336 12 C 0.042746 15 C 0.037629 17 C 0.038665 19 C 0.315723 20 C 0.315648 21 O -0.227462 22 O -0.228221 23 O -0.252019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7114 Y= -0.0037 Z= -3.9919 Tot= 4.8257 N-N= 4.310636976093D+02 E-N=-7.650625286790D+02 KE=-4.638724814710D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.786 0.574 113.502 -25.668 0.400 58.909 This type of calculation cannot be archived. I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 8 minutes 55.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 13:31:36 2015.