Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6680. 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 19-Oct-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=6GB %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_i rc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=50,recorrect=never,calcall) am1 geom=connectivity int egral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=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=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=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 -2.30661 0.69842 -0.66374 C -2.30661 -0.69844 -0.66372 C -1.37113 -1.35562 0.13437 C -1.37113 1.35561 0.13434 H -2.91492 1.25461 -1.39139 H -2.91491 -1.25464 -1.39137 C 1.4253 1.13982 -0.23839 C 0.29227 0.70499 -1.09978 C 0.29227 -0.705 -1.09977 C 1.42531 -1.13982 -0.23839 O 2.07748 0.00001 0.27401 O 1.88616 -2.21879 0.09795 O 1.88614 2.2188 0.09795 C -0.96605 -0.76103 1.43889 C -0.96606 0.76105 1.43888 H 0.04482 -1.14589 1.74457 H -1.69281 -1.13058 2.21574 H -1.69284 1.1306 2.21572 H 0.0448 1.14592 1.74457 H -1.21252 -2.44151 0.03113 H -0.0664 -1.34713 -1.90771 H -0.06639 1.34711 -1.90773 H -1.21253 2.4415 0.03109 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 = 50 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 -2.306612 0.698415 -0.663735 2 6 0 -2.306609 -0.698439 -0.663723 3 6 0 -1.371125 -1.355620 0.134367 4 6 0 -1.371128 1.355613 0.134342 5 1 0 -2.914916 1.254605 -1.391394 6 1 0 -2.914908 -1.254644 -1.391374 7 6 0 1.425304 1.139819 -0.238388 8 6 0 0.292266 0.704994 -1.099775 9 6 0 0.292269 -0.705001 -1.099770 10 6 0 1.425314 -1.139815 -0.238388 11 8 0 2.077483 0.000005 0.274014 12 8 0 1.886162 -2.218787 0.097945 13 8 0 1.886140 2.218796 0.097946 14 6 0 -0.966052 -0.761029 1.438886 15 6 0 -0.966061 0.761047 1.438875 16 1 0 0.044818 -1.145889 1.744572 17 1 0 -1.692813 -1.130576 2.215740 18 1 0 -1.692836 1.130596 2.215715 19 1 0 0.044801 1.145923 1.744566 20 1 0 -1.212522 -2.441505 0.031130 21 1 0 -0.066395 -1.347128 -1.907710 22 1 0 -0.066385 1.347112 -1.907729 23 1 0 -1.212533 2.441498 0.031089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396854 0.000000 3 C 2.393985 1.394261 0.000000 4 C 1.394262 2.393985 2.711233 0.000000 5 H 1.099486 2.171157 3.394777 2.172868 0.000000 6 H 2.171157 1.099485 2.172866 3.394777 2.509249 7 C 3.781925 4.181779 3.766454 2.829404 4.492228 8 C 2.635212 2.985618 2.921662 2.170997 3.266976 9 C 2.985613 2.635213 2.171009 2.921652 3.769766 10 C 4.181780 3.781927 2.829415 3.766454 5.089230 11 O 4.537338 4.537338 3.708115 3.708113 5.410328 12 O 5.164260 4.524481 3.369911 4.836073 6.110068 13 O 4.524476 5.164256 4.836068 3.369897 5.118392 14 C 2.889307 2.494389 1.489763 2.519146 3.983885 15 C 2.494387 2.889306 2.519146 1.489763 3.471607 16 H 3.838049 3.395483 2.154447 3.294732 4.935249 17 H 3.466026 2.975701 2.118075 3.258348 4.493778 18 H 2.975690 3.466013 3.258340 2.118075 3.810524 19 H 3.395485 3.838054 3.294739 2.154448 4.313465 20 H 3.396906 2.172125 1.102252 3.801830 4.310794 21 H 3.278764 2.643267 2.423318 3.630029 3.892258 22 H 2.643283 3.278785 3.630050 2.423320 2.896427 23 H 2.172125 3.396906 3.801832 1.102252 2.516005 6 7 8 9 10 6 H 0.000000 7 C 5.089231 0.000000 8 C 3.769771 1.488232 0.000000 9 C 3.266975 2.330045 1.409995 0.000000 10 C 4.492225 2.279634 2.330044 1.488232 0.000000 11 O 5.410326 1.409634 2.360361 2.360361 1.409635 12 O 5.118390 3.406720 3.538860 2.503311 1.220525 13 O 6.110067 1.220525 2.503311 3.538861 3.406721 14 C 3.471609 3.484976 3.190202 2.833952 2.945396 15 C 3.983883 2.945387 2.833950 3.190205 3.484991 16 H 4.313463 3.326009 3.402544 2.888926 2.416182 17 H 3.810535 4.571662 4.278142 3.887708 3.968066 18 H 4.493765 3.968060 3.887704 4.278142 4.571679 19 H 4.935253 2.416181 2.888933 3.402559 3.326037 20 H 2.516004 4.456080 3.666577 2.561011 2.953848 21 H 2.896409 3.346148 2.234413 1.092581 2.248291 22 H 3.892280 2.248290 1.092582 2.234412 3.346143 23 H 4.310794 2.953840 2.561000 3.666569 4.456081 11 12 13 14 15 11 O 0.000000 12 O 2.233974 0.000000 13 O 2.233975 4.437583 0.000000 14 C 3.346521 3.472507 4.337335 0.000000 15 C 3.346527 4.337359 3.472488 1.522076 0.000000 16 H 2.758141 2.693147 4.174081 1.124019 2.179847 17 H 4.389037 4.298642 5.339686 1.126165 2.170236 18 H 4.389048 5.339714 4.298627 2.170236 1.126166 19 H 2.758160 4.174116 2.693129 2.179846 1.124019 20 H 4.104156 3.107396 5.596836 2.206020 3.506969 21 H 3.342290 2.931709 4.533306 3.514627 4.056283 22 H 3.342285 4.533299 2.931709 4.056290 3.514633 23 H 4.104157 5.596842 3.107385 3.506968 2.206020 16 17 18 19 20 16 H 0.000000 17 H 1.800443 0.000000 18 H 2.902379 2.261172 0.000000 19 H 2.291812 2.902371 1.800444 0.000000 20 H 2.489058 2.592631 4.214620 4.169696 0.000000 21 H 3.659512 4.437902 5.078096 4.423436 2.504070 22 H 4.423429 5.078110 4.437906 3.659522 4.407542 23 H 4.169688 4.214627 2.592633 2.489057 4.883003 21 22 23 21 H 0.000000 22 H 2.694240 0.000000 23 H 4.407523 2.504067 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200457 0.8807017 0.6753139 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5462478901 Hartrees. Integral buffers will 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) = -0.504200123925E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=9.98D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.38D-06 Max=9.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.63D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-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 -- -1.55555 -1.45665 -1.44460 -1.36915 -1.23242 Alpha occ. eigenvalues -- -1.19011 -1.18108 -0.97165 -0.89237 -0.86943 Alpha occ. eigenvalues -- -0.83228 -0.81032 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64677 -0.63205 -0.59052 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54279 -0.52984 -0.52323 Alpha occ. eigenvalues -- -0.48015 -0.46963 -0.45537 -0.45532 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42546 -0.36672 -0.34270 Alpha virt. eigenvalues -- -0.04048 -0.02013 0.03387 0.05258 0.06309 Alpha virt. eigenvalues -- 0.06699 0.09311 0.10603 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12348 0.12756 0.13251 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14671 0.14742 0.15449 0.15536 0.15772 Alpha virt. eigenvalues -- 0.15897 0.16390 0.17571 0.18174 0.19093 Alpha virt. eigenvalues -- 0.19530 0.22625 0.22977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148960 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148961 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080920 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080922 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859940 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859940 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 3.677294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205078 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205083 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.677293 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.264531 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263202 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263202 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151469 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151468 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892542 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897105 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897106 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892542 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861894 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829326 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829327 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861894 Mulliken charges: 1 1 C -0.148960 2 C -0.148961 3 C -0.080920 4 C -0.080922 5 H 0.140060 6 H 0.140060 7 C 0.322706 8 C -0.205078 9 C -0.205083 10 C 0.322707 11 O -0.264531 12 O -0.263202 13 O -0.263202 14 C -0.151469 15 C -0.151468 16 H 0.107458 17 H 0.102895 18 H 0.102894 19 H 0.107458 20 H 0.138106 21 H 0.170674 22 H 0.170673 23 H 0.138106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008900 2 C -0.008902 3 C 0.057186 4 C 0.057184 7 C 0.322706 8 C -0.034405 9 C -0.034410 10 C 0.322707 11 O -0.264531 12 O -0.263202 13 O -0.263202 14 C 0.058884 15 C 0.058884 APT charges: 1 1 C -0.148960 2 C -0.148961 3 C -0.080920 4 C -0.080922 5 H 0.140060 6 H 0.140060 7 C 0.322706 8 C -0.205078 9 C -0.205083 10 C 0.322707 11 O -0.264531 12 O -0.263202 13 O -0.263202 14 C -0.151469 15 C -0.151468 16 H 0.107458 17 H 0.102895 18 H 0.102894 19 H 0.107458 20 H 0.138106 21 H 0.170674 22 H 0.170673 23 H 0.138106 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008900 2 C -0.008902 3 C 0.057186 4 C 0.057184 7 C 0.322706 8 C -0.034405 9 C -0.034410 10 C 0.322707 11 O -0.264531 12 O -0.263202 13 O -0.263202 14 C 0.058884 15 C 0.058884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2698 Y= 0.0000 Z= -1.7794 Tot= 5.5621 N-N= 4.705462478901D+02 E-N=-8.432441024615D+02 KE=-4.715016275333D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.569 0.000 117.901 8.167 0.000 51.669 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038205 0.000091672 0.000056727 2 6 0.000038278 -0.000091605 0.000057108 3 6 -0.000156763 0.000001177 0.000062434 4 6 -0.000157246 -0.000000638 0.000062797 5 1 0.000009681 0.000000501 -0.000012177 6 1 0.000009353 -0.000000635 -0.000012347 7 6 -0.000038575 -0.000014030 0.000000625 8 6 0.000125155 -0.000112223 -0.000090331 9 6 0.000125422 0.000112311 -0.000090171 10 6 -0.000039295 0.000014072 0.000001102 11 8 0.000001083 0.000000229 -0.000004191 12 8 0.000004251 -0.000004474 0.000000378 13 8 0.000004124 0.000004021 0.000000350 14 6 0.000007119 0.000000729 -0.000019964 15 6 0.000006985 -0.000001018 -0.000020353 16 1 -0.000000551 -0.000002289 0.000003402 17 1 -0.000002278 -0.000000898 -0.000001013 18 1 -0.000002166 0.000000981 -0.000001034 19 1 -0.000000491 0.000002385 0.000003474 20 1 0.000017078 0.000009525 -0.000010732 21 1 -0.000002999 0.000005746 0.000012036 22 1 -0.000003445 -0.000005866 0.000012591 23 1 0.000017073 -0.000009674 -0.000010709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157246 RMS 0.000048542 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 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368759 0.703319 -0.653578 2 6 0 -2.368756 -0.703343 -0.653566 3 6 0 -1.452841 -1.359551 0.150311 4 6 0 -1.452844 1.359543 0.150286 5 1 0 -2.970281 1.251817 -1.392958 6 1 0 -2.970273 -1.251856 -1.392938 7 6 0 1.361323 1.139832 -0.230213 8 6 0 0.240390 0.698388 -1.104261 9 6 0 0.240393 -0.698395 -1.104256 10 6 0 1.361333 -1.139828 -0.230213 11 8 0 2.013169 0.000005 0.283096 12 8 0 1.820909 -2.218998 0.105728 13 8 0 1.820887 2.219007 0.105729 14 6 0 -1.030754 -0.760962 1.446391 15 6 0 -1.030763 0.760979 1.446380 16 1 0 -0.019222 -1.146538 1.748073 17 1 0 -1.754254 -1.129205 2.227673 18 1 0 -1.754277 1.129224 2.227648 19 1 0 -0.019239 1.146571 1.748068 20 1 0 -1.279388 -2.442508 0.041480 21 1 0 -0.146233 -1.353265 -1.888842 22 1 0 -0.146224 1.353249 -1.888862 23 1 0 -1.279399 2.442501 0.041438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406661 0.000000 3 C 2.395950 1.384098 0.000000 4 C 1.384099 2.395949 2.719094 0.000000 5 H 1.099709 2.175128 3.391687 2.166984 0.000000 6 H 2.175128 1.099709 2.166983 3.391687 2.503673 7 C 3.779325 4.182106 3.783019 2.848261 4.486347 8 C 2.647792 2.995934 2.945521 2.208633 3.270785 9 C 2.995928 2.647792 2.208643 2.945512 3.767639 10 C 4.182107 3.779327 2.848272 3.783019 5.082797 11 O 4.535780 4.535780 3.725486 3.725484 5.404716 12 O 5.164282 4.519628 3.384978 4.850300 6.103124 13 O 4.519624 5.164278 4.850295 3.384964 5.112417 14 C 2.888640 2.490660 1.488720 2.520831 3.984337 15 C 2.490659 2.888639 2.520831 1.488721 3.473397 16 H 3.835391 3.388894 2.157193 3.299794 4.932234 17 H 3.469491 2.976661 2.111715 3.255803 4.500772 18 H 2.976651 3.469479 3.255794 2.111715 3.821319 19 H 3.388896 3.835395 3.299801 2.157194 4.311121 20 H 3.400891 2.166681 1.102147 3.807561 4.308685 21 H 3.270327 2.624484 2.421861 3.636566 3.873964 22 H 2.624500 3.270348 3.636586 2.421863 2.869060 23 H 2.166682 3.400892 3.807562 1.102147 2.516804 6 7 8 9 10 6 H 0.000000 7 C 5.082797 0.000000 8 C 3.767644 1.488396 0.000000 9 C 3.270784 2.323685 1.396783 0.000000 10 C 4.486345 2.279660 2.323685 1.488395 0.000000 11 O 5.404714 1.409820 2.356956 2.356956 1.409821 12 O 5.112415 3.406731 3.531750 2.504861 1.220113 13 O 6.103123 1.220113 2.504861 3.531751 3.406732 14 C 3.473398 3.485118 3.201770 2.850531 2.945611 15 C 3.984335 2.945602 2.850529 3.201773 3.485134 16 H 4.311118 3.323704 3.406899 2.898968 2.412384 17 H 3.821331 4.571275 4.291909 3.907168 3.968401 18 H 4.500759 3.968395 3.907165 4.291909 4.571292 19 H 4.932238 2.412384 2.898974 3.406913 3.323732 20 H 2.516803 4.458737 3.672557 2.581545 2.957060 21 H 2.869042 3.352508 2.230320 1.092662 2.251525 22 H 3.873986 2.251524 1.092663 2.230319 3.352503 23 H 4.308685 2.957052 2.581534 3.672548 4.458738 11 12 13 14 15 11 O 0.000000 12 O 2.234368 0.000000 13 O 2.234368 4.438005 0.000000 14 C 3.346310 3.472064 4.336985 0.000000 15 C 3.346316 4.337009 3.472045 1.521941 0.000000 16 H 2.755237 2.689527 4.172552 1.123778 2.180104 17 H 4.387479 4.297917 5.338052 1.126702 2.169482 18 H 4.387490 5.338080 4.297902 2.169482 1.126702 19 H 2.755257 4.172587 2.689509 2.180104 1.123778 20 H 4.106724 3.109008 5.598711 2.205265 3.506835 21 H 3.348383 2.932142 4.539715 3.500997 4.046743 22 H 3.348379 4.539709 2.932142 4.046750 3.501004 23 H 4.106725 5.598716 3.108996 3.506834 2.205265 16 17 18 19 20 16 H 0.000000 17 H 1.800181 0.000000 18 H 2.901637 2.258429 0.000000 19 H 2.293109 2.901629 1.800182 0.000000 20 H 2.485965 2.594168 4.214514 4.169162 0.000000 21 H 3.645000 4.425114 5.068930 4.415022 2.489304 22 H 4.415015 5.068944 4.425119 3.645009 4.406592 23 H 4.169154 4.214521 2.594170 2.485964 4.885009 21 22 23 21 H 0.000000 22 H 2.706515 0.000000 23 H 4.406574 2.489300 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2175783 0.8783782 0.6742472 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3206733706 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.122766 0.000000 0.014694 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) = -0.512352856147E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.83D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.64D-05 Max=4.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.60D-06 Max=7.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.33D-06 Max=1.46D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.47D-07 Max=4.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.63D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.39D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=2.55D-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 0.000938539 0.002133353 0.000848296 2 6 0.000938628 -0.002133264 0.000848707 3 6 -0.007943048 -0.002277576 0.004384037 4 6 -0.007943686 0.002278170 0.004384440 5 1 0.000442895 -0.000153490 -0.000318005 6 1 0.000442566 0.000153352 -0.000318175 7 6 0.000721003 0.000009624 0.000207559 8 6 0.006338985 -0.002015904 -0.006506563 9 6 0.006339102 0.002015954 -0.006506351 10 6 0.000720280 -0.000009585 0.000208098 11 8 0.000434630 0.000000228 0.001019874 12 8 -0.000269502 -0.000114409 0.000038139 13 8 -0.000269650 0.000113940 0.000038104 14 6 -0.000022555 -0.000001080 -0.000061259 15 6 -0.000022689 0.000000777 -0.000061616 16 1 0.000028956 -0.000027207 -0.000219844 17 1 0.000189272 0.000075823 0.000205225 18 1 0.000189385 -0.000075738 0.000205214 19 1 0.000029019 0.000027297 -0.000219770 20 1 -0.000174414 -0.000010974 0.000174059 21 1 -0.000466421 0.000019921 0.000737599 22 1 -0.000466886 -0.000020032 0.000738155 23 1 -0.000174409 0.000010820 0.000174077 ------------------------------------------------------------------- Cartesian Forces: Max 0.007943686 RMS 0.002301776 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 = 0.000012431 at pt 1 Maximum DWI gradient std dev = 0.028162067 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.26529 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366556 0.707744 -0.651567 2 6 0 -2.366553 -0.707768 -0.651555 3 6 0 -1.469393 -1.363910 0.159016 4 6 0 -1.469398 1.363903 0.158992 5 1 0 -2.960875 1.249170 -1.401919 6 1 0 -2.960870 -1.249209 -1.401898 7 6 0 1.362881 1.139781 -0.230056 8 6 0 0.253633 0.693101 -1.117000 9 6 0 0.253636 -0.693109 -1.116996 10 6 0 1.362890 -1.139777 -0.230054 11 8 0 2.013819 0.000005 0.284761 12 8 0 1.820539 -2.219265 0.105868 13 8 0 1.820517 2.219274 0.105869 14 6 0 -1.030834 -0.760924 1.446384 15 6 0 -1.030843 0.760941 1.446373 16 1 0 -0.018164 -1.147040 1.742796 17 1 0 -1.749766 -1.127623 2.233217 18 1 0 -1.749788 1.127644 2.233193 19 1 0 -0.018181 1.147074 1.742789 20 1 0 -1.284086 -2.444265 0.045998 21 1 0 -0.160187 -1.358512 -1.877819 22 1 0 -0.160186 1.358497 -1.877833 23 1 0 -1.284097 2.444258 0.045957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415513 0.000000 3 C 2.398686 1.375661 0.000000 4 C 1.375661 2.398686 2.727813 0.000000 5 H 1.099721 2.178503 3.389576 2.161970 0.000000 6 H 2.178503 1.099721 2.161970 3.389576 2.498379 7 C 3.777965 4.183273 3.800213 2.867646 4.481082 8 C 2.661246 3.007399 2.971251 2.246546 3.274669 9 C 3.007394 2.661248 2.246555 2.971244 3.766525 10 C 4.183273 3.777967 2.867654 3.800214 5.076936 11 O 4.534896 4.534896 3.742838 3.742838 5.399341 12 O 5.164577 4.515534 3.399722 4.864731 6.096342 13 O 4.515530 5.164573 4.864724 3.399709 5.106490 14 C 2.888345 2.487633 1.487697 2.522817 3.984767 15 C 2.487631 2.888344 2.522817 1.487697 3.475077 16 H 3.832511 3.382425 2.159040 3.304443 4.928550 17 H 3.474332 2.979699 2.106359 3.254031 4.508896 18 H 2.979691 3.474321 3.254023 2.106358 3.833476 19 H 3.382427 3.832515 3.304450 2.159041 4.308023 20 H 3.404923 2.161882 1.101944 3.814349 4.306919 21 H 3.262081 2.606768 2.421311 3.643375 3.856208 22 H 2.606774 3.262095 3.643388 2.421306 2.842940 23 H 2.161883 3.404924 3.814349 1.101944 2.517175 6 7 8 9 10 6 H 0.000000 7 C 5.076939 0.000000 8 C 3.766533 1.488833 0.000000 9 C 3.274671 2.318743 1.386210 0.000000 10 C 4.481082 2.279558 2.318743 1.488832 0.000000 11 O 5.399341 1.409910 2.354479 2.354479 1.409910 12 O 5.106490 3.406683 3.525972 2.505940 1.219664 13 O 6.096343 1.219664 2.505940 3.525973 3.406683 14 C 3.475078 3.486115 3.214807 2.867992 2.946844 15 C 3.984765 2.946837 2.867990 3.214811 3.486129 16 H 4.308022 3.320990 3.411514 2.908322 2.408215 17 H 3.833485 4.571368 4.307273 3.927639 3.969443 18 H 4.508884 3.969439 3.927635 4.307274 4.571384 19 H 4.928554 2.408216 2.908328 3.411528 3.321017 20 H 2.517174 4.464082 3.682420 2.604552 2.963845 21 H 2.842934 3.358024 2.226928 1.092183 2.254492 22 H 3.856226 2.254493 1.092183 2.226928 3.358022 23 H 4.306919 2.963838 2.604542 3.682412 4.464083 11 12 13 14 15 11 O 0.000000 12 O 2.234843 0.000000 13 O 2.234843 4.438539 0.000000 14 C 3.346385 3.471898 4.336907 0.000000 15 C 3.346391 4.336931 3.471879 1.521865 0.000000 16 H 2.751460 2.685151 4.170413 1.123586 2.180316 17 H 4.385499 4.297020 5.336127 1.127137 2.168560 18 H 4.385509 5.336155 4.297004 2.168560 1.127137 19 H 2.751479 4.170449 2.685132 2.180316 1.123586 20 H 4.111890 3.113343 5.602744 2.204281 3.506926 21 H 3.353896 2.932436 4.545190 3.487902 4.037373 22 H 3.353895 4.545187 2.932438 4.037374 3.487902 23 H 4.111892 5.602750 3.113332 3.506926 2.204282 16 17 18 19 20 16 H 0.000000 17 H 1.799815 0.000000 18 H 2.900551 2.255267 0.000000 19 H 2.294113 2.900544 1.799815 0.000000 20 H 2.482836 2.595059 4.214171 4.168853 0.000000 21 H 3.629565 4.413693 5.060456 4.405330 2.478524 22 H 4.405319 5.060463 4.413690 3.629569 4.407412 23 H 4.168845 4.214177 2.595061 2.482835 4.888524 21 22 23 21 H 0.000000 22 H 2.717009 0.000000 23 H 4.407398 2.478512 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2146965 0.8757364 0.6729987 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0481159287 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000075 0.000000 0.000131 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) = -0.532284170405E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.22D-04 Max=6.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.71D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.43D-05 Max=3.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.85D-06 Max=6.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.08D-06 Max=1.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.82D-07 Max=3.65D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.18D-08 Max=5.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.19D-09 Max=2.32D-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 0.001232245 0.002703884 0.001124656 2 6 0.001232276 -0.002703794 0.001124754 3 6 -0.012455437 -0.003704828 0.007140965 4 6 -0.012456073 0.003705045 0.007141263 5 1 0.000646693 -0.000209590 -0.000527880 6 1 0.000646652 0.000209570 -0.000527857 7 6 0.001498115 -0.000069371 -0.000043188 8 6 0.010138964 -0.002827158 -0.010264131 9 6 0.010138972 0.002827171 -0.010264039 10 6 0.001498016 0.000069343 -0.000042860 11 8 0.000695712 -0.000000013 0.001936287 12 8 -0.000437149 -0.000302691 0.000189493 13 8 -0.000437121 0.000302565 0.000189364 14 6 -0.000229320 -0.000006961 0.000113948 15 6 -0.000229335 0.000006940 0.000114051 16 1 0.000064089 -0.000031515 -0.000401236 17 1 0.000348384 0.000123616 0.000403865 18 1 0.000348416 -0.000123622 0.000403907 19 1 0.000064101 0.000031502 -0.000401265 20 1 -0.000429476 -0.000133741 0.000377586 21 1 -0.000724601 -0.000111617 0.000917267 22 1 -0.000724623 0.000111520 0.000917446 23 1 -0.000429500 0.000133747 0.000377605 ------------------------------------------------------------------- Cartesian Forces: Max 0.012456073 RMS 0.003626742 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 = 0.000013785 at pt 19 Maximum DWI gradient std dev = 0.022165386 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 0.53048 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364859 0.711347 -0.650011 2 6 0 -2.364856 -0.711371 -0.649998 3 6 0 -1.485728 -1.368562 0.168176 4 6 0 -1.485734 1.368556 0.168153 5 1 0 -2.951683 1.246561 -1.410662 6 1 0 -2.951678 -1.246601 -1.410640 7 6 0 1.365070 1.139655 -0.230406 8 6 0 0.266969 0.688981 -1.130089 9 6 0 0.266972 -0.688988 -1.130084 10 6 0 1.365079 -1.139652 -0.230404 11 8 0 2.014469 0.000005 0.286796 12 8 0 1.820115 -2.219612 0.106127 13 8 0 1.820093 2.219620 0.106128 14 6 0 -1.031244 -0.760919 1.446694 15 6 0 -1.031253 0.760937 1.446683 16 1 0 -0.016892 -1.147378 1.736401 17 1 0 -1.744211 -1.125893 2.240236 18 1 0 -1.744232 1.125914 2.240213 19 1 0 -0.016909 1.147411 1.736394 20 1 0 -1.291917 -2.446982 0.052512 21 1 0 -0.172468 -1.363298 -1.867765 22 1 0 -0.172468 1.363283 -1.867778 23 1 0 -1.291928 2.446975 0.052472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422718 0.000000 3 C 2.401733 1.369005 0.000000 4 C 1.369005 2.401733 2.737118 0.000000 5 H 1.099730 2.180934 3.388307 2.157903 0.000000 6 H 2.180934 1.099730 2.157902 3.388307 2.493163 7 C 3.777815 4.185058 3.817993 2.887616 4.476470 8 C 2.675350 3.019599 2.998486 2.284562 3.278618 9 C 3.019594 2.675351 2.284569 2.998480 3.766273 10 C 4.185057 3.777817 2.887623 3.817995 5.071632 11 O 4.534549 4.534549 3.760110 3.760111 5.394250 12 O 5.164908 4.512261 3.414196 4.879286 6.089751 13 O 4.512257 5.164905 4.879278 3.414184 5.100720 14 C 2.888299 2.485377 1.486740 2.525053 3.985292 15 C 2.485375 2.888297 2.525053 1.486740 3.476824 16 H 3.829199 3.376083 2.160031 3.308598 4.924221 17 H 3.480544 2.985044 2.102174 3.253094 4.518362 18 H 2.985036 3.480533 3.253086 2.102173 3.847257 19 H 3.376085 3.829203 3.308604 2.160031 4.304265 20 H 3.408781 2.158024 1.101786 3.822207 4.305574 21 H 3.254790 2.591242 2.422754 3.651391 3.839837 22 H 2.591247 3.254804 3.651402 2.422748 2.818974 23 H 2.158024 3.408781 3.822207 1.101786 2.517249 6 7 8 9 10 6 H 0.000000 7 C 5.071635 0.000000 8 C 3.766281 1.489417 0.000000 9 C 3.278620 2.314990 1.377969 0.000000 10 C 4.476470 2.279307 2.314989 1.489416 0.000000 11 O 5.394250 1.409972 2.352872 2.352872 1.409972 12 O 5.100720 3.406611 3.521421 2.506647 1.219272 13 O 6.089752 1.219273 2.506648 3.521422 3.406611 14 C 3.476825 3.488147 3.229145 2.886230 2.949315 15 C 3.985290 2.949308 2.886228 3.229149 3.488161 16 H 4.304263 3.317932 3.416073 2.916751 2.403794 17 H 3.847265 4.572134 4.324084 3.949025 3.971390 18 H 4.518350 3.971386 3.949022 4.324085 4.572150 19 H 4.924225 2.403795 2.916757 3.416087 3.317958 20 H 2.517248 4.472537 3.696340 2.630439 2.974690 21 H 2.818970 3.362996 2.224661 1.091776 2.257214 22 H 3.839854 2.257215 1.091776 2.224661 3.362994 23 H 4.305575 2.974684 2.630429 3.696333 4.472538 11 12 13 14 15 11 O 0.000000 12 O 2.235423 0.000000 13 O 2.235423 4.439232 0.000000 14 C 3.346751 3.472053 4.337148 0.000000 15 C 3.346757 4.337172 3.472034 1.521856 0.000000 16 H 2.746684 2.679939 4.167611 1.123472 2.180488 17 H 4.383064 4.295935 5.333961 1.127491 2.167524 18 H 4.383075 5.333989 4.295920 2.167525 1.127491 19 H 2.746702 4.167646 2.679921 2.180488 1.123472 20 H 4.120051 3.120787 5.609337 2.203294 3.507478 21 H 3.359080 2.932560 4.550149 3.476492 4.029324 22 H 3.359079 4.550146 2.932562 4.029325 3.476491 23 H 4.120053 5.609343 3.120776 3.507477 2.203294 16 17 18 19 20 16 H 0.000000 17 H 1.799428 0.000000 18 H 2.899204 2.251807 0.000000 19 H 2.294789 2.899197 1.799428 0.000000 20 H 2.479948 2.595377 4.213812 4.169025 0.000000 21 H 3.613978 4.404817 5.053919 4.395205 2.472853 22 H 4.395194 5.053925 4.404813 3.613981 4.411213 23 H 4.169018 4.213818 2.595379 2.479946 4.893957 21 22 23 21 H 0.000000 22 H 2.726581 0.000000 23 H 4.411200 2.472841 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114335 0.8727764 0.6715942 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7265154506 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000083 0.000000 0.000161 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) = -0.558314192984E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.10D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.25D-05 Max=3.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.27D-06 Max=6.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.53D-07 Max=1.03D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.42D-07 Max=2.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.04D-08 Max=3.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.57D-09 Max=9.84D-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 0.001089409 0.002536055 0.001014534 2 6 0.001089476 -0.002535995 0.001014593 3 6 -0.014244369 -0.004342187 0.008494177 4 6 -0.014244954 0.004342397 0.008494455 5 1 0.000710575 -0.000219131 -0.000601868 6 1 0.000710550 0.000219118 -0.000601849 7 6 0.002276004 -0.000161851 -0.000590553 8 6 0.011772841 -0.002543353 -0.011974003 9 6 0.011772770 0.002543286 -0.011973998 10 6 0.002275938 0.000161817 -0.000590291 11 8 0.000764462 -0.000000015 0.002663107 12 8 -0.000550120 -0.000453267 0.000383865 13 8 -0.000550086 0.000453141 0.000383704 14 6 -0.000572928 -0.000031919 0.000446712 15 6 -0.000572955 0.000031904 0.000446824 16 1 0.000086358 -0.000019218 -0.000537485 17 1 0.000478821 0.000145391 0.000570421 18 1 0.000478848 -0.000145391 0.000570468 19 1 0.000086370 0.000019205 -0.000537503 20 1 -0.000723738 -0.000242208 0.000578461 21 1 -0.000704724 -0.000143521 0.000883854 22 1 -0.000704786 0.000143523 0.000883901 23 1 -0.000723763 0.000242218 0.000578474 ------------------------------------------------------------------- Cartesian Forces: Max 0.014244954 RMS 0.004189676 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 = 0.000010225 at pt 45 Maximum DWI gradient std dev = 0.014002639 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 0.79567 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363616 0.714193 -0.648851 2 6 0 -2.363613 -0.714217 -0.648838 3 6 0 -1.501807 -1.373295 0.177650 4 6 0 -1.501813 1.373290 0.177627 5 1 0 -2.942840 1.244101 -1.419021 6 1 0 -2.942836 -1.244141 -1.418998 7 6 0 1.367942 1.139458 -0.231408 8 6 0 0.280315 0.685890 -1.143368 9 6 0 0.280317 -0.685898 -1.143364 10 6 0 1.367951 -1.139455 -0.231406 11 8 0 2.015072 0.000005 0.289204 12 8 0 1.819642 -2.220027 0.106528 13 8 0 1.819620 2.220035 0.106529 14 6 0 -1.032044 -0.760943 1.447391 15 6 0 -1.032053 0.760961 1.447380 16 1 0 -0.015464 -1.147493 1.728925 17 1 0 -1.737594 -1.124161 2.248714 18 1 0 -1.737615 1.124182 2.248691 19 1 0 -0.015480 1.147527 1.728917 20 1 0 -1.303091 -2.450607 0.061093 21 1 0 -0.182371 -1.367453 -1.859315 22 1 0 -0.182372 1.367438 -1.859328 23 1 0 -1.303103 2.450601 0.061053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428410 0.000000 3 C 2.404876 1.363883 0.000000 4 C 1.363883 2.404876 2.746585 0.000000 5 H 1.099757 2.182589 3.387728 2.154653 0.000000 6 H 2.182589 1.099757 2.154653 3.387728 2.488242 7 C 3.778841 4.187465 3.836238 2.908175 4.472607 8 C 2.689929 3.032361 3.026762 2.322397 3.282729 9 C 3.032356 2.689931 2.322404 3.026757 3.766912 10 C 4.187465 3.778842 2.908182 3.836240 5.067020 11 O 4.534636 4.534636 3.777147 3.777148 5.389500 12 O 5.165258 4.509730 3.428416 4.893776 6.083479 13 O 4.509725 5.165254 4.893767 3.428404 5.095172 14 C 2.888484 2.483835 1.485899 2.527436 3.985933 15 C 2.483834 2.888483 2.527436 1.485899 3.478618 16 H 3.825377 3.369761 2.160244 3.312115 4.919229 17 H 3.488170 2.992618 2.099278 3.253038 4.529190 18 H 2.992611 3.488160 3.253031 2.099277 3.862520 19 H 3.369763 3.825381 3.312121 2.160245 4.299800 20 H 3.412433 2.154939 1.101669 3.830830 4.304694 21 H 3.249047 2.578719 2.426968 3.660837 3.825476 22 H 2.578723 3.249059 3.660848 2.426962 2.798083 23 H 2.154940 3.412433 3.830830 1.101669 2.516942 6 7 8 9 10 6 H 0.000000 7 C 5.067023 0.000000 8 C 3.766920 1.490077 0.000000 9 C 3.282731 2.312253 1.371787 0.000000 10 C 4.472607 2.278913 2.312252 1.490076 0.000000 11 O 5.389500 1.410025 2.352039 2.352039 1.410025 12 O 5.095172 3.406519 3.517971 2.507050 1.218959 13 O 6.083480 1.218959 2.507051 3.517972 3.406520 14 C 3.478619 3.491393 3.244634 2.905157 2.953237 15 C 3.985931 2.953230 2.905155 3.244637 3.491407 16 H 4.299798 3.314644 3.420357 2.924140 2.399333 17 H 3.862527 4.573766 4.342172 3.971175 3.974373 18 H 4.529178 3.974369 3.971172 4.342174 4.573781 19 H 4.919233 2.399333 2.924146 3.420371 3.314670 20 H 2.516942 4.484255 3.714231 2.659342 2.989840 21 H 2.798080 3.367218 2.223257 1.091414 2.259550 22 H 3.825493 2.259551 1.091414 2.223257 3.367216 23 H 4.304694 2.989834 2.659332 3.714224 4.484257 11 12 13 14 15 11 O 0.000000 12 O 2.236092 0.000000 13 O 2.236092 4.440062 0.000000 14 C 3.347441 3.472600 4.337757 0.000000 15 C 3.347447 4.337780 3.472581 1.521904 0.000000 16 H 2.740917 2.673969 4.164126 1.123440 2.180577 17 H 4.380175 4.294625 5.331639 1.127761 2.166474 18 H 4.380186 5.331667 4.294610 2.166474 1.127761 19 H 2.740935 4.164161 2.673951 2.180577 1.123440 20 H 4.131313 3.131563 5.618566 2.202329 3.508479 21 H 3.363753 2.932486 4.554402 3.467579 4.023225 22 H 3.363751 4.554399 2.932487 4.023225 3.467577 23 H 4.131314 5.618573 3.131553 3.508479 2.202329 16 17 18 19 20 16 H 0.000000 17 H 1.799015 0.000000 18 H 2.897666 2.248343 0.000000 19 H 2.295020 2.897660 1.799016 0.000000 20 H 2.477449 2.594983 4.213492 4.169670 0.000000 21 H 3.598848 4.399296 5.050024 4.385019 2.473298 22 H 4.385008 5.050029 4.399293 3.598850 4.418314 23 H 4.169663 4.213498 2.594985 2.477447 4.901208 21 22 23 21 H 0.000000 22 H 2.734891 0.000000 23 H 4.418301 2.473286 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078519 0.8695105 0.6700558 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3595423253 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000085 0.000000 0.000184 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) = -0.586366457574E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.01D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.87D-06 Max=5.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.82D-07 Max=9.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.17D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.32D-08 Max=2.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.38D-09 Max=6.96D-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 0.000801834 0.002021459 0.000749905 2 6 0.000801908 -0.002021410 0.000749930 3 6 -0.014341443 -0.004354760 0.008829130 4 6 -0.014341967 0.004354943 0.008829367 5 1 0.000682347 -0.000202264 -0.000582540 6 1 0.000682329 0.000202251 -0.000582526 7 6 0.002953194 -0.000224886 -0.001254523 8 6 0.011996627 -0.001899182 -0.012250457 9 6 0.011996573 0.001899141 -0.012250457 10 6 0.002953145 0.000224859 -0.001254305 11 8 0.000688154 -0.000000022 0.003149472 12 8 -0.000610078 -0.000538350 0.000572790 13 8 -0.000610043 0.000538226 0.000572610 14 6 -0.000952320 -0.000057020 0.000840270 15 6 -0.000952351 0.000057012 0.000840393 16 1 0.000092936 0.000002680 -0.000625675 17 1 0.000569155 0.000141514 0.000682025 18 1 0.000569176 -0.000141512 0.000682070 19 1 0.000092947 -0.000002692 -0.000625689 20 1 -0.000997614 -0.000322009 0.000746583 21 1 -0.000538412 -0.000132837 0.000717498 22 1 -0.000538459 0.000132838 0.000717535 23 1 -0.000997638 0.000322021 0.000746594 ------------------------------------------------------------------- Cartesian Forces: Max 0.014341967 RMS 0.004267087 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= -0.0029282064 Current lowest Hessian eigenvalue = 0.0000001492 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006404 at pt 45 Maximum DWI gradient std dev = 0.010369463 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 1.06086 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362733 0.716383 -0.648035 2 6 0 -2.362730 -0.716407 -0.648022 3 6 0 -1.517609 -1.377904 0.187289 4 6 0 -1.517615 1.377899 0.187266 5 1 0 -2.934557 1.241866 -1.426779 6 1 0 -2.934552 -1.241906 -1.426757 7 6 0 1.371529 1.139208 -0.233154 8 6 0 0.293586 0.683624 -1.156666 9 6 0 0.293589 -0.683632 -1.156661 10 6 0 1.371538 -1.139205 -0.233151 11 8 0 2.015587 0.000005 0.291950 12 8 0 1.819132 -2.220491 0.107076 13 8 0 1.819111 2.220499 0.107076 14 6 0 -1.033274 -0.760988 1.448522 15 6 0 -1.033283 0.761006 1.448511 16 1 0 -0.013962 -1.147333 1.720463 17 1 0 -1.730020 -1.122607 2.258477 18 1 0 -1.730041 1.122628 2.258455 19 1 0 -0.013978 1.147366 1.720456 20 1 0 -1.317727 -2.455033 0.071747 21 1 0 -0.189565 -1.370944 -1.852848 22 1 0 -0.189567 1.370929 -1.852860 23 1 0 -1.317739 2.455027 0.071707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432790 0.000000 3 C 2.407912 1.359983 0.000000 4 C 1.359983 2.407912 2.755803 0.000000 5 H 1.099799 2.183639 3.387647 2.152062 0.000000 6 H 2.183639 1.099799 2.152062 3.387647 2.483772 7 C 3.780955 4.190479 3.854834 2.929314 4.469637 8 C 2.704775 3.045459 3.055576 2.359793 3.287173 9 C 3.045454 2.704777 2.359799 3.055570 3.768479 10 C 4.190479 3.780956 2.929320 3.854837 5.063270 11 O 4.535025 4.535025 3.793819 3.793820 5.385181 12 O 5.165599 4.507817 3.442416 4.908026 6.077679 13 O 4.507812 5.165595 4.908017 3.442404 5.089969 14 C 2.888882 2.482929 1.485218 2.529860 3.986685 15 C 2.482929 2.888880 2.529859 1.485218 3.480426 16 H 3.820987 3.363351 2.159801 3.314885 4.913581 17 H 3.497145 3.002175 2.097645 3.253853 4.541228 18 H 3.002169 3.497135 3.253846 2.097644 3.878920 19 H 3.363353 3.820991 3.314890 2.159801 4.294624 20 H 3.415846 2.152422 1.101594 3.839879 4.304275 21 H 3.245176 2.569566 2.434319 3.671773 3.813566 22 H 2.569569 3.245188 3.671783 2.434313 2.780859 23 H 2.152422 3.415846 3.839879 1.101594 2.516211 6 7 8 9 10 6 H 0.000000 7 C 5.063273 0.000000 8 C 3.768487 1.490769 0.000000 9 C 3.287175 2.310318 1.367256 0.000000 10 C 4.469637 2.278413 2.310317 1.490768 0.000000 11 O 5.385181 1.410081 2.351831 2.351832 1.410081 12 O 5.089969 3.406418 3.515425 2.507239 1.218718 13 O 6.077680 1.218718 2.507240 3.515426 3.406418 14 C 3.480426 3.495977 3.261053 2.924642 2.958749 15 C 3.986683 2.958742 2.924640 3.261057 3.495991 16 H 4.294623 3.311265 3.424158 2.930435 2.395054 17 H 3.878927 4.576422 4.361268 3.993853 3.978461 18 H 4.541217 3.978458 3.993850 4.361269 4.576438 19 H 4.913585 2.395055 2.930440 3.424172 3.311290 20 H 2.516210 4.499293 3.735840 2.691317 3.009405 21 H 2.780856 3.370651 2.222466 1.091106 2.261451 22 H 3.813583 2.261452 1.091106 2.222466 3.370649 23 H 4.304275 3.009399 2.691308 3.735833 4.499295 11 12 13 14 15 11 O 0.000000 12 O 2.236822 0.000000 13 O 2.236822 4.440989 0.000000 14 C 3.348481 3.473593 4.338760 0.000000 15 C 3.348487 4.338784 3.473574 1.521994 0.000000 16 H 2.734246 2.667381 4.159983 1.123482 2.180534 17 H 4.376878 4.293059 5.329279 1.127941 2.165522 18 H 4.376888 5.329306 4.293044 2.165522 1.127941 19 H 2.734264 4.160018 2.667362 2.180534 1.123482 20 H 4.145683 3.145814 5.630417 2.201411 3.509885 21 H 3.367841 2.932217 4.557909 3.461637 4.019458 22 H 3.367840 4.557907 2.932218 4.019458 3.461635 23 H 4.145685 5.630424 3.145804 3.509885 2.201411 16 17 18 19 20 16 H 0.000000 17 H 1.798590 0.000000 18 H 2.896046 2.245235 0.000000 19 H 2.294699 2.896040 1.798590 0.000000 20 H 2.475510 2.593671 4.213235 4.170766 0.000000 21 H 3.584605 4.397461 5.049136 4.375067 2.480336 22 H 4.375057 5.049140 4.397457 3.584606 4.428865 23 H 4.170758 4.213241 2.593674 2.475509 4.910060 21 22 23 21 H 0.000000 22 H 2.741873 0.000000 23 H 4.428853 2.480323 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040361 0.8659658 0.6684085 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9537547175 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000091 0.000000 0.000202 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) = -0.614078007261E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.03D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.32D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.87D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.14D-09 Max=5.00D-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 0.000542003 0.001481298 0.000482917 2 6 0.000542082 -0.001481267 0.000482913 3 6 -0.013576076 -0.003960042 0.008538966 4 6 -0.013576510 0.003960196 0.008539160 5 1 0.000602701 -0.000171012 -0.000512439 6 1 0.000602690 0.000171002 -0.000512432 7 6 0.003454746 -0.000248529 -0.001870891 8 6 0.011455822 -0.001307278 -0.011677521 9 6 0.011455806 0.001307262 -0.011677537 10 6 0.003454704 0.000248500 -0.001870721 11 8 0.000532553 -0.000000021 0.003370132 12 8 -0.000613139 -0.000555894 0.000717956 13 8 -0.000613101 0.000555775 0.000717758 14 6 -0.001294774 -0.000071188 0.001202538 15 6 -0.001294813 0.000071189 0.001202661 16 1 0.000083765 0.000026846 -0.000666071 17 1 0.000613985 0.000117673 0.000731493 18 1 0.000614002 -0.000117670 0.000731533 19 1 0.000083774 -0.000026858 -0.000666080 20 1 -0.001206726 -0.000361692 0.000863445 21 1 -0.000328353 -0.000105424 0.000504367 22 1 -0.000328390 0.000105428 0.000504397 23 1 -0.001206752 0.000361705 0.000863455 ------------------------------------------------------------------- Cartesian Forces: Max 0.013576510 RMS 0.004083648 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 = 0.000003582 at pt 34 Maximum DWI gradient std dev = 0.008122077 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 1.32605 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362112 0.718046 -0.647505 2 6 0 -2.362109 -0.718070 -0.647492 3 6 0 -1.533133 -1.382213 0.196976 4 6 0 -1.533140 1.382207 0.196953 5 1 0 -2.927017 1.239920 -1.433762 6 1 0 -2.927012 -1.239961 -1.433739 7 6 0 1.375806 1.138930 -0.235649 8 6 0 0.306736 0.681963 -1.169828 9 6 0 0.306739 -0.681970 -1.169823 10 6 0 1.375815 -1.138927 -0.235647 11 8 0 2.015989 0.000005 0.294947 12 8 0 1.818616 -2.220976 0.107758 13 8 0 1.818594 2.220984 0.107759 14 6 0 -1.034951 -0.761041 1.450097 15 6 0 -1.034960 0.761059 1.450086 16 1 0 -0.012511 -1.146881 1.711220 17 1 0 -1.721724 -1.121388 2.269212 18 1 0 -1.721744 1.121409 2.269191 19 1 0 -0.012527 1.146914 1.711213 20 1 0 -1.335622 -2.460047 0.084315 21 1 0 -0.194026 -1.373777 -1.848500 22 1 0 -0.194028 1.373762 -1.848512 23 1 0 -1.335634 2.460041 0.084275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436117 0.000000 3 C 2.410693 1.356986 0.000000 4 C 1.356986 2.410693 2.764420 0.000000 5 H 1.099850 2.184278 3.387890 2.149969 0.000000 6 H 2.184278 1.099850 2.149969 3.387890 2.479881 7 C 3.784019 4.194052 3.873661 2.950982 4.467657 8 C 2.719720 3.058703 3.084492 2.396577 3.292133 9 C 3.058698 2.719721 2.396583 3.084488 3.771008 10 C 4.194052 3.784021 2.950988 3.873665 5.060509 11 O 4.535589 4.535589 3.810038 3.810040 5.381369 12 O 5.165923 4.506395 3.456256 4.921906 6.072489 13 O 4.506390 5.165919 4.921896 3.456245 5.085233 14 C 2.889462 2.482554 1.484706 2.532208 3.987531 15 C 2.482554 2.889461 2.532208 1.484707 3.482208 16 H 3.816040 3.356786 2.158845 3.316867 4.907350 17 H 3.507257 3.013291 2.097084 3.255428 4.554177 18 H 3.013285 3.507248 3.255422 2.097083 3.895970 19 H 3.356788 3.816044 3.316872 2.158845 4.288796 20 H 3.418994 2.150279 1.101558 3.848977 4.304284 21 H 3.243256 2.563777 2.444841 3.684094 3.804294 22 H 2.563780 3.243268 3.684103 2.444835 2.767518 23 H 2.150280 3.418995 3.848977 1.101558 2.515080 6 7 8 9 10 6 H 0.000000 7 C 5.060513 0.000000 8 C 3.771017 1.491449 0.000000 9 C 3.292135 2.308953 1.363933 0.000000 10 C 4.467657 2.277857 2.308953 1.491448 0.000000 11 O 5.381369 1.410148 2.352058 2.352058 1.410148 12 O 5.085233 3.406315 3.513554 2.507295 1.218536 13 O 6.072490 1.218536 2.507295 3.513555 3.406315 14 C 3.482208 3.501911 3.278169 2.944549 2.965859 15 C 3.987530 2.965853 2.944547 3.278173 3.501925 16 H 4.288794 3.307969 3.427394 2.935724 2.391193 17 H 3.895976 4.580181 4.381064 4.016804 3.983638 18 H 4.554166 3.983635 4.016802 4.381066 4.580197 19 H 4.907354 2.391193 2.935730 3.427407 3.307994 20 H 2.515079 4.517395 3.760644 2.726127 3.033088 21 H 2.767516 3.373330 2.222031 1.090855 2.262930 22 H 3.804311 2.262930 1.090855 2.222031 3.373329 23 H 4.304284 3.033083 2.726118 3.760637 4.517397 11 12 13 14 15 11 O 0.000000 12 O 2.237577 0.000000 13 O 2.237577 4.441960 0.000000 14 C 3.349894 3.475072 4.340169 0.000000 15 C 3.349901 4.340192 3.475053 1.522100 0.000000 16 H 2.726901 2.660413 4.155304 1.123584 2.180327 17 H 4.373298 4.291268 5.327024 1.128032 2.164768 18 H 4.373309 5.327052 4.291253 2.164768 1.128032 19 H 2.726919 4.155338 2.660394 2.180327 1.123584 20 H 4.162874 3.163372 5.644615 2.200542 3.511588 21 H 3.371322 2.931796 4.560690 3.458806 4.018129 22 H 3.371321 4.560688 2.931797 4.018129 3.458804 23 H 4.162876 5.644623 3.163362 3.511588 2.200543 16 17 18 19 20 16 H 0.000000 17 H 1.798169 0.000000 18 H 2.894469 2.242797 0.000000 19 H 2.293795 2.894463 1.798169 0.000000 20 H 2.474238 2.591304 4.213028 4.172236 0.000000 21 H 3.571560 4.399217 5.051262 4.365591 2.493792 22 H 4.365580 5.051265 4.399213 3.571561 4.442651 23 H 4.172229 4.213034 2.591307 2.474236 4.920088 21 22 23 21 H 0.000000 22 H 2.747538 0.000000 23 H 4.442639 2.493779 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000821 0.8621791 0.6666766 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5177560551 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000103 0.000000 0.000216 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) = -0.640276888772E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.46D-06 Max=5.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.91D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.78D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.57D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=4.77D-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 0.000354312 0.001043302 0.000266888 2 6 0.000354394 -0.001043281 0.000266861 3 6 -0.012457335 -0.003375237 0.007939940 4 6 -0.012457682 0.003375355 0.007940094 5 1 0.000502595 -0.000134788 -0.000423673 6 1 0.000502589 0.000134780 -0.000423672 7 6 0.003754793 -0.000237988 -0.002331045 8 6 0.010583641 -0.000880160 -0.010696336 9 6 0.010583663 0.000880168 -0.010696377 10 6 0.003754767 0.000237960 -0.002330918 11 8 0.000363781 -0.000000023 0.003342018 12 8 -0.000559122 -0.000520421 0.000799556 13 8 -0.000559077 0.000520312 0.000799349 14 6 -0.001567577 -0.000072144 0.001483073 15 6 -0.001567617 0.000072151 0.001483189 16 1 0.000061779 0.000047346 -0.000665180 17 1 0.000616060 0.000084730 0.000727825 18 1 0.000616070 -0.000084724 0.000727859 19 1 0.000061786 -0.000047355 -0.000665184 20 1 -0.001333515 -0.000361465 0.000926137 21 1 -0.000137366 -0.000075956 0.000301713 22 1 -0.000137396 0.000075960 0.000301739 23 1 -0.001333540 0.000361477 0.000926144 ------------------------------------------------------------------- Cartesian Forces: Max 0.012457682 RMS 0.003783769 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 = 0.000001798 at pt 34 Maximum DWI gradient std dev = 0.006429796 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 1.59127 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361679 0.719308 -0.647206 2 6 0 -2.361676 -0.719332 -0.647193 3 6 0 -1.548400 -1.386109 0.206640 4 6 0 -1.548408 1.386104 0.206617 5 1 0 -2.920332 1.238303 -1.439883 6 1 0 -2.920327 -1.238344 -1.439861 7 6 0 1.380696 1.138649 -0.238821 8 6 0 0.319755 0.680720 -1.182756 9 6 0 0.319758 -0.680728 -1.182751 10 6 0 1.380705 -1.138646 -0.238819 11 8 0 2.016281 0.000005 0.298070 12 8 0 1.818136 -2.221456 0.108546 13 8 0 1.818115 2.221464 0.108546 14 6 0 -1.037077 -0.761089 1.452096 15 6 0 -1.037086 0.761107 1.452086 16 1 0 -0.011260 -1.146166 1.701468 17 1 0 -1.713020 -1.120584 2.280562 18 1 0 -1.713041 1.120605 2.280541 19 1 0 -0.011276 1.146199 1.701461 20 1 0 -1.356315 -2.465385 0.098515 21 1 0 -0.195982 -1.375999 -1.846190 22 1 0 -0.195985 1.375984 -1.846202 23 1 0 -1.356327 2.465379 0.098476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438640 0.000000 3 C 2.413142 1.354636 0.000000 4 C 1.354636 2.413142 2.772213 0.000000 5 H 1.099903 2.184672 3.388329 2.148251 0.000000 6 H 2.184672 1.099903 2.148251 3.388329 2.476647 7 C 3.787875 4.198119 3.892614 2.973096 4.466690 8 C 2.734665 3.071978 3.113231 2.432685 3.297753 9 C 3.071972 2.734666 2.432690 3.113227 3.774517 10 C 4.198120 3.787876 2.973101 3.892618 5.058790 11 O 4.536240 4.536239 3.825784 3.825786 5.378104 12 O 5.166247 4.505369 3.470014 4.935355 6.068002 13 O 4.505364 5.166243 4.935345 3.470002 5.081054 14 C 2.890193 2.482604 1.484340 2.534387 3.988454 15 C 2.482603 2.890192 2.534386 1.484340 3.483937 16 H 3.810607 3.350052 2.157518 3.318101 4.900661 17 H 3.518207 3.025476 2.097321 3.257580 4.567676 18 H 3.025470 3.518198 3.257574 2.097321 3.913178 19 H 3.350054 3.810611 3.318106 2.157518 4.282421 20 H 3.421860 2.148379 1.101555 3.857791 4.304664 21 H 3.243164 2.561061 2.458301 3.697604 3.797597 22 H 2.561064 3.243176 3.697613 2.458295 2.757919 23 H 2.148380 3.421860 3.857791 1.101555 2.513637 6 7 8 9 10 6 H 0.000000 7 C 5.058794 0.000000 8 C 3.774526 1.492081 0.000000 9 C 3.297756 2.307970 1.361449 0.000000 10 C 4.466690 2.277295 2.307970 1.492081 0.000000 11 O 5.378104 1.410224 2.352534 2.352534 1.410224 12 O 5.081054 3.406219 3.512155 2.507275 1.218395 13 O 6.068003 1.218395 2.507275 3.512156 3.406219 14 C 3.483937 3.509107 3.295793 2.964773 2.974460 15 C 3.988453 2.974454 2.964771 3.295797 3.509121 16 H 4.282419 3.304943 3.430136 2.940225 2.387957 17 H 3.913183 4.585031 4.401300 4.039826 3.989830 18 H 4.567665 3.989827 4.039824 4.401302 4.585046 19 H 4.900665 2.387957 2.940231 3.430149 3.304968 20 H 2.513636 4.538071 3.787987 2.763307 3.060279 21 H 2.757917 3.375352 2.221761 1.090660 2.264049 22 H 3.797613 2.264050 1.090660 2.221761 3.375351 23 H 4.304664 3.060274 2.763297 3.787980 4.538073 11 12 13 14 15 11 O 0.000000 12 O 2.238319 0.000000 13 O 2.238319 4.442920 0.000000 14 C 3.351721 3.477074 4.341989 0.000000 15 C 3.351727 4.342013 3.477055 1.522196 0.000000 16 H 2.719220 2.653365 4.150295 1.123730 2.179954 17 H 4.369632 4.289364 5.325021 1.128048 2.164260 18 H 4.369643 5.325049 4.289349 2.164260 1.128048 19 H 2.719238 4.150329 2.653346 2.179954 1.123730 20 H 4.182388 3.183825 5.660712 2.199709 3.513447 21 H 3.374217 2.931290 4.562819 3.458937 4.019116 22 H 3.374216 4.562817 2.931291 4.019115 3.458934 23 H 4.182391 5.660719 3.183815 3.513446 2.199709 16 17 18 19 20 16 H 0.000000 17 H 1.797774 0.000000 18 H 2.893031 2.241189 0.000000 19 H 2.292365 2.893026 1.797774 0.000000 20 H 2.473655 2.587867 4.212815 4.173979 0.000000 21 H 3.559891 4.404171 5.056125 4.356767 2.512969 22 H 4.356756 5.056128 4.404167 3.559891 4.459193 23 H 4.173973 4.212821 2.587870 2.473653 4.930764 21 22 23 21 H 0.000000 22 H 2.751982 0.000000 23 H 4.459182 2.512956 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1960750 0.8581854 0.6648783 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0596329644 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000122 0.000000 0.000226 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) = -0.664486609925E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.56D-07 Max=9.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.63D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.34D-08 Max=2.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=4.36D-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 0.000228180 0.000726143 0.000111889 2 6 0.000228254 -0.000726134 0.000111845 3 6 -0.011261958 -0.002758811 0.007235773 4 6 -0.011262234 0.002758904 0.007235901 5 1 0.000403243 -0.000100135 -0.000336907 6 1 0.000403241 0.000100131 -0.000336909 7 6 0.003864134 -0.000205383 -0.002594406 8 6 0.009627477 -0.000599732 -0.009591873 9 6 0.009627520 0.000599754 -0.009591927 10 6 0.003864112 0.000205360 -0.002594311 11 8 0.000231929 -0.000000024 0.003114548 12 8 -0.000453553 -0.000452824 0.000815995 13 8 -0.000453503 0.000452727 0.000815783 14 6 -0.001767839 -0.000063496 0.001669274 15 6 -0.001767879 0.000063506 0.001669377 16 1 0.000031438 0.000060867 -0.000633078 17 1 0.000584154 0.000053028 0.000687968 18 1 0.000584161 -0.000053023 0.000687996 19 1 0.000031444 -0.000060875 -0.000633079 20 1 -0.001381471 -0.000330679 0.000941387 21 1 0.000010338 -0.000050253 0.000136668 22 1 0.000010311 0.000050258 0.000136692 23 1 -0.001381496 0.000330690 0.000941394 ------------------------------------------------------------------- Cartesian Forces: Max 0.011262234 RMS 0.003449245 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 = 0.000000750 at pt 34 Maximum DWI gradient std dev = 0.005228721 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.85650 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361383 0.720272 -0.647086 2 6 0 -2.361380 -0.720296 -0.647073 3 6 0 -1.563447 -1.389549 0.216254 4 6 0 -1.563455 1.389544 0.216232 5 1 0 -2.914513 1.237017 -1.445156 6 1 0 -2.914508 -1.237058 -1.445134 7 6 0 1.386089 1.138386 -0.242539 8 6 0 0.332668 0.679764 -1.195406 9 6 0 0.332671 -0.679772 -1.195402 10 6 0 1.386098 -1.138383 -0.242536 11 8 0 2.016499 0.000005 0.301178 12 8 0 1.817746 -2.221909 0.109397 13 8 0 1.817724 2.221917 0.109397 14 6 0 -1.039651 -0.761123 1.454484 15 6 0 -1.039660 0.761140 1.454474 16 1 0 -0.010363 -1.145252 1.691495 17 1 0 -1.704248 -1.120182 2.292207 18 1 0 -1.704268 1.120203 2.292187 19 1 0 -0.010379 1.145285 1.691487 20 1 0 -1.379211 -2.470787 0.114006 21 1 0 -0.195775 -1.377682 -1.845705 22 1 0 -0.195778 1.377667 -1.845717 23 1 0 -1.379225 2.470781 0.113967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440568 0.000000 3 C 2.415244 1.352749 0.000000 4 C 1.352749 2.415244 2.779094 0.000000 5 H 1.099952 2.184941 3.388881 2.146819 0.000000 6 H 2.184941 1.099952 2.146818 3.388881 2.474075 7 C 3.792364 4.202602 3.911612 2.995557 4.466676 8 C 2.749583 3.085244 3.141671 2.468156 3.304102 9 C 3.085239 2.749584 2.468161 3.141667 3.778976 10 C 4.202603 3.792365 2.995561 3.911616 5.058070 11 O 4.536941 4.536941 3.841104 3.841107 5.375384 12 O 5.166606 4.504685 3.483778 4.948387 6.064247 13 O 4.504680 5.166602 4.948377 3.483767 5.077473 14 C 2.891038 2.482977 1.484081 2.536338 3.989434 15 C 2.482977 2.891037 2.536337 1.484081 3.485597 16 H 3.804791 3.343167 2.155942 3.318687 4.893656 17 H 3.529665 3.038272 2.098086 3.260095 4.581377 18 H 3.038267 3.529657 3.260089 2.098085 3.930148 19 H 3.343169 3.804794 3.318692 2.155943 4.275622 20 H 3.424439 2.146652 1.101577 3.866077 4.305340 21 H 3.244681 2.560999 2.474337 3.712098 3.793234 22 H 2.561002 3.244692 3.712106 2.474331 2.751681 23 H 2.146653 3.424439 3.866077 1.101577 2.512000 6 7 8 9 10 6 H 0.000000 7 C 5.058073 0.000000 8 C 3.778985 1.492644 0.000000 9 C 3.304105 2.307235 1.359536 0.000000 10 C 4.466675 2.276769 2.307235 1.492643 0.000000 11 O 5.375384 1.410303 2.353109 2.353109 1.410304 12 O 5.077473 3.406137 3.511080 2.507217 1.218281 13 O 6.064248 1.218281 2.507218 3.511080 3.406138 14 C 3.485597 3.517418 3.313809 2.985260 2.984369 15 C 3.989433 2.984363 2.985259 3.313813 3.517432 16 H 4.275620 3.302358 3.432572 2.944234 2.385503 17 H 3.930153 4.590887 4.421796 4.062809 3.996935 18 H 4.581367 3.996933 4.062807 4.421799 4.590903 19 H 4.893661 2.385504 2.944240 3.432586 3.302383 20 H 2.512000 4.560717 3.817207 2.802289 3.090204 21 H 2.751680 3.376838 2.221537 1.090518 2.264893 22 H 3.793250 2.264893 1.090518 2.221537 3.376837 23 H 4.305341 3.090199 2.802280 3.817200 4.560720 11 12 13 14 15 11 O 0.000000 12 O 2.239014 0.000000 13 O 2.239014 4.443827 0.000000 14 C 3.354024 3.479637 4.344235 0.000000 15 C 3.354031 4.344259 3.479619 1.522263 0.000000 16 H 2.711598 2.646547 4.145210 1.123905 2.179441 17 H 4.366116 4.287529 5.323399 1.128004 2.163989 18 H 4.366127 5.323426 4.287514 2.163989 1.128004 19 H 2.711616 4.145244 2.646528 2.179441 1.123905 20 H 4.203652 3.206634 5.678195 2.198893 3.515324 21 H 3.376579 2.930771 4.564397 3.461722 4.022174 22 H 3.376578 4.564396 2.930772 4.022172 3.461719 23 H 4.203655 5.678203 3.206624 3.515323 2.198894 16 17 18 19 20 16 H 0.000000 17 H 1.797423 0.000000 18 H 2.891787 2.240385 0.000000 19 H 2.290537 2.891781 1.797423 0.000000 20 H 2.473714 2.583474 4.212522 4.175898 0.000000 21 H 3.549674 4.411815 5.063312 4.348732 2.536902 22 H 4.348720 5.063314 4.411811 3.549675 4.477905 23 H 4.175891 4.212527 2.583477 2.473712 4.941568 21 22 23 21 H 0.000000 22 H 2.755349 0.000000 23 H 4.477894 2.536888 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1920768 0.8540108 0.6630222 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5855053576 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000145 0.000000 0.000234 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) = -0.686594961879E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=9.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.52D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.29D-08 Max=2.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.22D-09 Max=3.94D-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 0.000141300 0.000508634 0.000014616 2 6 0.000141366 -0.000508632 0.000014565 3 6 -0.010123175 -0.002199775 0.006534466 4 6 -0.010123393 0.002199845 0.006534570 5 1 0.000316887 -0.000070960 -0.000262580 6 1 0.000316888 0.000070958 -0.000262584 7 6 0.003816980 -0.000163067 -0.002674200 8 6 0.008708408 -0.000419556 -0.008520656 9 6 0.008708465 0.000419587 -0.008520724 10 6 0.003816968 0.000163049 -0.002674138 11 8 0.000163362 -0.000000023 0.002752736 12 8 -0.000308168 -0.000371517 0.000777820 13 8 -0.000308107 0.000371434 0.000777609 14 6 -0.001909073 -0.000050921 0.001772053 15 6 -0.001909113 0.000050932 0.001772145 16 1 -0.000002545 0.000066861 -0.000580907 17 1 0.000529564 0.000028561 0.000628983 18 1 0.000529568 -0.000028556 0.000629007 19 1 -0.000002541 -0.000066869 -0.000580905 20 1 -0.001366348 -0.000282226 0.000920148 21 1 0.000114551 -0.000029837 0.000013898 22 1 0.000114527 0.000029843 0.000013923 23 1 -0.001366370 0.000282236 0.000920154 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123393 RMS 0.003121172 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 = 0.000000167 at pt 34 Maximum DWI gradient std dev = 0.004500500 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 2.12176 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361199 0.721019 -0.647090 2 6 0 -2.361195 -0.721042 -0.647078 3 6 0 -1.578323 -1.392544 0.225817 4 6 0 -1.578332 1.392538 0.225795 5 1 0 -2.909482 1.236031 -1.449671 6 1 0 -2.909477 -1.236072 -1.449649 7 6 0 1.391861 1.138153 -0.246648 8 6 0 0.345517 0.679005 -1.207785 9 6 0 0.345520 -0.679012 -1.207781 10 6 0 1.391870 -1.138150 -0.246645 11 8 0 2.016702 0.000005 0.304140 12 8 0 1.817503 -2.222319 0.110269 13 8 0 1.817481 2.222327 0.110269 14 6 0 -1.042678 -0.761139 1.457221 15 6 0 -1.042687 0.761156 1.457210 16 1 0 -0.009955 -1.144215 1.681561 17 1 0 -1.695714 -1.120108 2.303911 18 1 0 -1.695734 1.120129 2.303891 19 1 0 -0.009971 1.144248 1.681554 20 1 0 -1.403706 -2.476040 0.130436 21 1 0 -0.193741 -1.378907 -1.846809 22 1 0 -0.193744 1.378893 -1.846821 23 1 0 -1.403720 2.476034 0.130396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442061 0.000000 3 C 2.417024 1.351202 0.000000 4 C 1.351202 2.417024 2.785082 0.000000 5 H 1.099995 2.185157 3.389491 2.145610 0.000000 6 H 2.185157 1.099995 2.145610 3.389491 2.472103 7 C 3.797343 4.207421 3.930604 3.018271 4.467482 8 C 2.764499 3.098519 3.169809 2.503093 3.311164 9 C 3.098514 2.764500 2.503098 3.169805 3.784302 10 C 4.207421 3.797345 3.018275 3.930608 5.058225 11 O 4.537700 4.537699 3.856103 3.856106 5.373165 12 O 5.167047 4.504323 3.497644 4.961072 6.061187 13 O 4.504319 5.167043 4.961061 3.497633 5.074482 14 C 2.891956 2.483579 1.483895 2.538042 3.990447 15 C 2.483579 2.891955 2.538042 1.483895 3.487175 16 H 3.798692 3.336160 2.154213 3.318761 4.886455 17 H 3.541331 3.051303 2.099161 3.262780 4.594997 18 H 3.051298 3.541322 3.262775 2.099160 3.946624 19 H 3.336162 3.798695 3.318766 2.154214 4.268507 20 H 3.426737 2.145071 1.101614 3.873692 4.306225 21 H 3.247598 2.563202 2.492596 3.727424 3.790893 22 H 2.563204 3.247608 3.727432 2.492590 2.748339 23 H 2.145071 3.426737 3.873691 1.101614 2.510287 6 7 8 9 10 6 H 0.000000 7 C 5.058228 0.000000 8 C 3.784310 1.493131 0.000000 9 C 3.311166 2.306664 1.358017 0.000000 10 C 4.467482 2.276303 2.306664 1.493131 0.000000 11 O 5.373165 1.410381 2.353682 2.353682 1.410381 12 O 5.074482 3.406073 3.510226 2.507147 1.218185 13 O 6.061188 1.218185 2.507147 3.510227 3.406073 14 C 3.487175 3.526678 3.332170 3.006006 2.995383 15 C 3.990445 2.995377 3.006004 3.332174 3.526692 16 H 4.268506 3.300346 3.434940 2.948063 2.383932 17 H 3.946629 4.597631 4.442459 4.085729 4.004852 18 H 4.594988 4.004849 4.085727 4.442462 4.597647 19 H 4.886459 2.383932 2.948068 3.434954 3.300371 20 H 2.510286 4.584734 3.847717 2.842521 3.122081 21 H 2.748338 3.377905 2.221295 1.090418 2.265536 22 H 3.790909 2.265536 1.090418 2.221295 3.377905 23 H 4.306225 3.122076 2.842512 3.847711 4.584737 11 12 13 14 15 11 O 0.000000 12 O 2.239641 0.000000 13 O 2.239641 4.444646 0.000000 14 C 3.356895 3.482809 4.346936 0.000000 15 C 3.356901 4.346960 3.482791 1.522295 0.000000 16 H 2.704416 2.640241 4.140300 1.124096 2.178832 17 H 4.363000 4.285980 5.322262 1.127918 2.163908 18 H 4.363011 5.322290 4.285966 2.163909 1.127918 19 H 2.704434 4.140334 2.640222 2.178831 1.124096 20 H 4.226129 3.231249 5.696587 2.198087 3.517116 21 H 3.378467 2.930290 4.565529 3.466835 4.027050 22 H 3.378467 4.565528 2.930291 4.027048 3.466832 23 H 4.226132 5.696596 3.231239 3.517116 2.198087 16 17 18 19 20 16 H 0.000000 17 H 1.797132 0.000000 18 H 2.890743 2.240237 0.000000 19 H 2.288463 2.890738 1.797132 0.000000 20 H 2.474326 2.578336 4.212080 4.177912 0.000000 21 H 3.540940 4.421694 5.072423 4.341593 2.564608 22 H 4.341581 5.072424 4.421689 3.540940 4.498228 23 H 4.177906 4.212086 2.578339 2.474324 4.952074 21 22 23 21 H 0.000000 22 H 2.757800 0.000000 23 H 4.498218 2.564595 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1881266 0.8496709 0.6611092 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0991826307 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000171 0.000000 0.000238 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) = -0.706666154280E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.65D-05 Max=9.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.24D-06 Max=4.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.00D-07 Max=8.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.42D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.23D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.64D-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 0.000075677 0.000362850 -0.000032289 2 6 0.000075734 -0.000362854 -0.000032341 3 6 -0.009092814 -0.001732981 0.005882137 4 6 -0.009092984 0.001733034 0.005882223 5 1 0.000248225 -0.000048738 -0.000203744 6 1 0.000248228 0.000048736 -0.000203750 7 6 0.003658074 -0.000120484 -0.002613502 8 6 0.007874109 -0.000301639 -0.007551453 9 6 0.007874176 0.000301674 -0.007551531 10 6 0.003658069 0.000120468 -0.002613465 11 8 0.000161970 -0.000000020 0.002321361 12 8 -0.000138687 -0.000289043 0.000700914 13 8 -0.000138614 0.000288974 0.000700706 14 6 -0.002009336 -0.000039063 0.001811771 15 6 -0.002009370 0.000039072 0.001811851 16 1 -0.000036344 0.000066802 -0.000518655 17 1 0.000463009 0.000012580 0.000563743 18 1 0.000463009 -0.000012576 0.000563762 19 1 -0.000036341 -0.000066808 -0.000518651 20 1 -0.001307805 -0.000227787 0.000873971 21 1 0.000184932 -0.000014614 -0.000073530 22 1 0.000184910 0.000014620 -0.000073506 23 1 -0.001307825 0.000227795 0.000873977 ------------------------------------------------------------------- Cartesian Forces: Max 0.009092984 RMS 0.002817485 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 = 0.000000149 at pt 15 Maximum DWI gradient std dev = 0.004191908 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 2.38703 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361119 0.721606 -0.647161 2 6 0 -2.361115 -0.721630 -0.647149 3 6 0 -1.593076 -1.395132 0.235334 4 6 0 -1.593084 1.395127 0.235312 5 1 0 -2.905105 1.235292 -1.453556 6 1 0 -2.905101 -1.235332 -1.453534 7 6 0 1.397898 1.137958 -0.251001 8 6 0 0.358347 0.678385 -1.219922 9 6 0 0.358350 -0.678392 -1.219918 10 6 0 1.397907 -1.137955 -0.250998 11 8 0 2.016965 0.000005 0.306845 12 8 0 1.817459 -2.222674 0.111119 13 8 0 1.817438 2.222682 0.111118 14 6 0 -1.046174 -0.761137 1.460273 15 6 0 -1.046184 0.761155 1.460263 16 1 0 -0.010148 -1.143125 1.671876 17 1 0 -1.687672 -1.120267 2.315521 18 1 0 -1.687692 1.120288 2.315501 19 1 0 -0.010164 1.143158 1.671869 20 1 0 -1.429260 -2.480995 0.147477 21 1 0 -0.190133 -1.379751 -1.849309 22 1 0 -0.190137 1.379737 -1.849319 23 1 0 -1.429274 2.480989 0.147438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443237 0.000000 3 C 2.418527 1.349913 0.000000 4 C 1.349913 2.418526 2.790259 0.000000 5 H 1.100030 2.185352 3.390119 2.144580 0.000000 6 H 2.185352 1.100030 2.144579 3.390119 2.470624 7 C 3.802696 4.212503 3.949556 3.041153 4.468943 8 C 2.779464 3.111846 3.197702 2.537619 3.318863 9 C 3.111842 2.779465 2.537624 3.197698 3.790372 10 C 4.212504 3.802697 3.041157 3.949561 5.059087 11 O 4.538552 4.538551 3.870906 3.870909 5.371380 12 O 5.167619 4.504285 3.511695 4.973501 6.058742 13 O 4.504281 5.167615 4.973490 3.511685 5.072036 14 C 2.892903 2.484322 1.483754 2.539511 3.991460 15 C 2.484321 2.892902 2.539511 1.483754 3.488658 16 H 3.792390 3.329051 2.152399 3.318452 4.879136 17 H 3.552958 3.064286 2.100399 3.265489 4.608334 18 H 3.064281 3.552950 3.265484 2.100398 3.962463 19 H 3.329053 3.792394 3.318457 2.152399 4.261157 20 H 3.428770 2.143630 1.101659 3.880577 4.307228 21 H 3.251775 2.567387 2.512811 3.743510 3.790270 22 H 2.567388 3.251785 3.743517 2.512805 2.747462 23 H 2.143630 3.428770 3.880576 1.101659 2.508590 6 7 8 9 10 6 H 0.000000 7 C 5.059090 0.000000 8 C 3.790380 1.493546 0.000000 9 C 3.318866 2.306206 1.356777 0.000000 10 C 4.468943 2.275912 2.306206 1.493546 0.000000 11 O 5.371380 1.410452 2.354194 2.354194 1.410452 12 O 5.072036 3.406025 3.509532 2.507082 1.218101 13 O 6.058743 1.218101 2.507083 3.509533 3.406026 14 C 3.488658 3.536737 3.350873 3.027037 3.007320 15 C 3.991459 3.007314 3.027036 3.350877 3.536751 16 H 4.261155 3.298998 3.437467 2.951989 2.383294 17 H 3.962467 4.605145 4.463261 4.108623 4.013494 18 H 4.608324 4.013492 4.108622 4.463264 4.605160 19 H 4.879141 2.383295 2.951994 3.437481 3.299023 20 H 2.508589 4.609601 3.879046 2.883521 3.155219 21 H 2.747461 3.378652 2.221009 1.090354 2.266039 22 H 3.790285 2.266039 1.090354 2.221009 3.378651 23 H 4.307229 3.155216 2.883512 3.879040 4.609604 11 12 13 14 15 11 O 0.000000 12 O 2.240181 0.000000 13 O 2.240181 4.445356 0.000000 14 C 3.360440 3.486646 4.350134 0.000000 15 C 3.360446 4.350158 3.486628 1.522292 0.000000 16 H 2.698007 2.634680 4.135781 1.124296 2.178172 17 H 4.360519 4.284931 5.321700 1.127804 2.163960 18 H 4.360530 5.321727 4.284917 2.163960 1.127804 19 H 2.698025 4.135815 2.634662 2.178171 1.124296 20 H 4.249379 3.257182 5.715500 2.197293 3.518762 21 H 3.379942 2.929884 4.566304 3.474020 4.033555 22 H 3.379942 4.566303 2.929885 4.033552 3.474017 23 H 4.249383 5.715509 3.257173 3.518762 2.197293 16 17 18 19 20 16 H 0.000000 17 H 1.796911 0.000000 18 H 2.889887 2.240554 0.000000 19 H 2.286282 2.889881 1.796911 0.000000 20 H 2.475392 2.572697 4.211455 4.179962 0.000000 21 H 3.533713 4.433482 5.083160 4.335453 2.595251 22 H 4.335441 5.083161 4.433477 3.533713 4.519720 23 H 4.179956 4.211460 2.572700 2.475390 4.961984 21 22 23 21 H 0.000000 22 H 2.759488 0.000000 23 H 4.519710 2.595237 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842454 0.8451732 0.6591349 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6025869380 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000196 0.000000 0.000239 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) = -0.724844851295E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.44D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.77D-07 Max=7.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.16D-08 Max=2.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020178 0.000265566 -0.000038494 2 6 0.000020229 -0.000265573 -0.000038548 3 6 -0.008180959 -0.001360815 0.005292355 4 6 -0.008181093 0.001360853 0.005292425 5 1 0.000196727 -0.000033133 -0.000159178 6 1 0.000196731 0.000033132 -0.000159185 7 6 0.003432005 -0.000083357 -0.002463239 8 6 0.007135348 -0.000221725 -0.006702865 9 6 0.007135419 0.000221763 -0.006702951 10 6 0.003432006 0.000083340 -0.002463223 11 8 0.000216083 -0.000000017 0.001874494 12 8 0.000038562 -0.000212616 0.000601320 13 8 0.000038645 0.000212564 0.000601120 14 6 -0.002083682 -0.000030244 0.001809112 15 6 -0.002083713 0.000030251 0.001809180 16 1 -0.000067419 0.000062985 -0.000453879 17 1 0.000392815 0.000003464 0.000500110 18 1 0.000392814 -0.000003461 0.000500125 19 1 -0.000067416 -0.000062990 -0.000453874 20 1 -0.001223786 -0.000175431 0.000813045 21 1 0.000232164 -0.000003980 -0.000135462 22 1 0.000232144 0.000003986 -0.000135438 23 1 -0.001223803 0.000175438 0.000813050 ------------------------------------------------------------------- Cartesian Forces: Max 0.008181093 RMS 0.002544433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000281 at pt 68 Maximum DWI gradient std dev = 0.004182945 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 2.65231 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361147 0.722077 -0.647241 2 6 0 -2.361143 -0.722101 -0.647228 3 6 0 -1.607738 -1.397368 0.244808 4 6 0 -1.607747 1.397363 0.244786 5 1 0 -2.901238 1.234739 -1.456938 6 1 0 -2.901234 -1.234780 -1.456916 7 6 0 1.404103 1.137800 -0.255479 8 6 0 0.371198 0.677868 -1.231850 9 6 0 0.371201 -0.677876 -1.231846 10 6 0 1.404112 -1.137797 -0.255476 11 8 0 2.017361 0.000005 0.309215 12 8 0 1.817659 -2.222967 0.111909 13 8 0 1.817638 2.222975 0.111908 14 6 0 -1.050162 -0.761124 1.463614 15 6 0 -1.050172 0.761141 1.463604 16 1 0 -0.011022 -1.142030 1.662595 17 1 0 -1.680315 -1.120575 2.326949 18 1 0 -1.680336 1.120596 2.326930 19 1 0 -0.011037 1.142063 1.662588 20 1 0 -1.455428 -2.485561 0.164849 21 1 0 -0.185117 -1.380283 -1.853075 22 1 0 -0.185121 1.380269 -1.853085 23 1 0 -1.455442 2.485555 0.164809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444177 0.000000 3 C 2.419798 1.348827 0.000000 4 C 1.348827 2.419798 2.794731 0.000000 5 H 1.100060 2.185533 3.390733 2.143695 0.000000 6 H 2.185533 1.100060 2.143695 3.390733 2.469519 7 C 3.808335 4.217793 3.968444 3.064127 4.470891 8 C 2.794536 3.125281 3.225416 2.571837 3.327102 9 C 3.125277 2.794537 2.571842 3.225413 3.797054 10 C 4.217794 3.808336 3.064131 3.968449 5.060482 11 O 4.539552 4.539551 3.885633 3.885636 5.369961 12 O 5.168367 4.504585 3.525992 4.985765 6.056815 13 O 4.504581 5.168362 4.985754 3.525982 5.070077 14 C 2.893833 2.485125 1.483639 2.540769 3.992439 15 C 2.485125 2.893832 2.540769 1.483639 3.490029 16 H 3.785938 3.321852 2.150540 3.317866 4.871742 17 H 3.564366 3.077018 2.101713 3.268131 4.621251 18 H 3.077013 3.564358 3.268126 2.101712 3.977598 19 H 3.321854 3.785942 3.317870 2.150540 4.253621 20 H 3.430562 2.142331 1.101706 3.886732 4.308270 21 H 3.257156 2.573395 2.534808 3.760347 3.791119 22 H 2.573396 3.257165 3.760354 2.534801 2.748710 23 H 2.142331 3.430562 3.886732 1.101705 2.506976 6 7 8 9 10 6 H 0.000000 7 C 5.060485 0.000000 8 C 3.797062 1.493899 0.000000 9 C 3.327104 2.305832 1.355744 0.000000 10 C 4.470891 2.275597 2.305832 1.493898 0.000000 11 O 5.369961 1.410512 2.354620 2.354620 1.410512 12 O 5.070076 3.405989 3.508958 2.507036 1.218026 13 O 6.056816 1.218026 2.507036 3.508958 3.405989 14 C 3.490030 3.547480 3.369939 3.048394 3.020036 15 C 3.992438 3.020030 3.048393 3.369944 3.547494 16 H 4.253619 3.298365 3.440339 2.956234 2.383614 17 H 3.977602 4.613332 4.484212 4.131552 4.022799 18 H 4.621242 4.022797 4.131551 4.484215 4.613348 19 H 4.871747 2.383615 2.956239 3.440353 3.298390 20 H 2.506975 4.634904 3.910832 2.924902 3.189061 21 H 2.748709 3.379154 2.220674 1.090317 2.266444 22 H 3.791134 2.266445 1.090317 2.220674 3.379153 23 H 4.308271 3.189057 2.924894 3.910827 4.634908 11 12 13 14 15 11 O 0.000000 12 O 2.240628 0.000000 13 O 2.240628 4.445942 0.000000 14 C 3.364767 3.491203 4.353875 0.000000 15 C 3.364774 4.353899 3.491185 1.522265 0.000000 16 H 2.692623 2.630043 4.131814 1.124499 2.177497 17 H 4.358872 4.284565 5.321786 1.127673 2.164093 18 H 4.358883 5.321814 4.284551 2.164094 1.127673 19 H 2.692641 4.131848 2.630025 2.177497 1.124499 20 H 4.273072 3.284031 5.734638 2.196523 3.520237 21 H 3.381065 2.929571 4.566799 3.483114 4.041581 22 H 3.381065 4.566798 2.929572 4.041578 3.483110 23 H 4.273076 5.734647 3.284022 3.520237 2.196523 16 17 18 19 20 16 H 0.000000 17 H 1.796766 0.000000 18 H 2.889192 2.241171 0.000000 19 H 2.284093 2.889186 1.796766 0.000000 20 H 2.476818 2.566796 4.210646 4.182002 0.000000 21 H 3.528032 4.446984 5.095343 4.330406 2.628183 22 H 4.330394 5.095342 4.446979 3.528031 4.542068 23 H 4.181996 4.210652 2.566799 2.476816 4.971116 21 22 23 21 H 0.000000 22 H 2.760553 0.000000 23 H 4.542058 2.628169 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804436 0.8405213 0.6570924 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.0964602755 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000217 0.000000 0.000236 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) = -0.741308812487E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.58D-07 Max=7.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.28D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.08D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.70D-09 Max=3.19D-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 -0.000031245 0.000200166 -0.000014932 2 6 -0.000031199 -0.000200175 -0.000014981 3 6 -0.007379517 -0.001070614 0.004764598 4 6 -0.007379622 0.001070642 0.004764654 5 1 0.000159187 -0.000022850 -0.000125906 6 1 0.000159192 0.000022850 -0.000125913 7 6 0.003176191 -0.000054114 -0.002268169 8 6 0.006487283 -0.000165630 -0.005970026 9 6 0.006487355 0.000165667 -0.005970112 10 6 0.003176197 0.000054102 -0.002268166 11 8 0.000306613 -0.000000016 0.001451079 12 8 0.000209504 -0.000145863 0.000492428 13 8 0.000209594 0.000145823 0.000492240 14 6 -0.002141210 -0.000024724 0.001780748 15 6 -0.002141238 0.000024726 0.001780806 16 1 -0.000094406 0.000057510 -0.000391390 17 1 0.000324489 -0.000001220 0.000441966 18 1 0.000324486 0.000001223 0.000441978 19 1 -0.000094404 -0.000057514 -0.000391385 20 1 -0.001127985 -0.000129434 0.000745310 21 1 0.000264376 0.000002819 -0.000180083 22 1 0.000264358 -0.000002814 -0.000180060 23 1 -0.001127999 0.000129439 0.000745315 ------------------------------------------------------------------- Cartesian Forces: Max 0.007379622 RMS 0.002302841 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 = 0.000000333 at pt 68 Maximum DWI gradient std dev = 0.004333532 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 2.91760 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361297 0.722458 -0.647274 2 6 0 -2.361294 -0.722482 -0.647262 3 6 0 -1.622326 -1.399302 0.254230 4 6 0 -1.622335 1.399297 0.254208 5 1 0 -2.897755 1.234319 -1.459921 6 1 0 -2.897750 -1.234359 -1.459899 7 6 0 1.410406 1.137677 -0.259992 8 6 0 0.384093 0.677432 -1.243599 9 6 0 0.384096 -0.677439 -1.243596 10 6 0 1.410415 -1.137674 -0.259989 11 8 0 2.017955 0.000005 0.311202 12 8 0 1.818134 -2.223196 0.112609 13 8 0 1.818113 2.223203 0.112608 14 6 0 -1.054668 -0.761102 1.467226 15 6 0 -1.054678 0.761120 1.467216 16 1 0 -0.012629 -1.140958 1.653828 17 1 0 -1.673785 -1.120973 2.338150 18 1 0 -1.673805 1.120994 2.338131 19 1 0 -0.012644 1.140990 1.653821 20 1 0 -1.481861 -2.489693 0.182315 21 1 0 -0.178788 -1.380565 -1.858031 22 1 0 -0.178792 1.380551 -1.858041 23 1 0 -1.481876 2.489687 0.182276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444941 0.000000 3 C 2.420879 1.347904 0.000000 4 C 1.347904 2.420879 2.798599 0.000000 5 H 1.100083 2.185698 3.391311 2.142931 0.000000 6 H 2.185698 1.100083 2.142931 3.391312 2.468678 7 C 3.814202 4.223256 3.987248 3.087128 4.473189 8 C 2.809768 3.138873 3.253003 2.605814 3.335782 9 C 3.138869 2.809770 2.605819 3.253000 3.804230 10 C 4.223256 3.814203 3.087132 3.987253 5.062264 11 O 4.540756 4.540755 3.900378 3.900381 5.368856 12 O 5.169328 4.505237 3.540568 4.997932 6.055318 13 O 4.505233 5.169323 4.997921 3.540558 5.068545 14 C 2.894709 2.485924 1.483541 2.541846 3.993352 15 C 2.485924 2.894708 2.541846 1.483541 3.491273 16 H 3.779370 3.314569 2.148661 3.317075 4.864291 17 H 3.575426 3.089361 2.103054 3.270661 4.633665 18 H 3.089356 3.575419 3.270655 2.103054 3.992004 19 H 3.314571 3.779374 3.317079 2.148661 4.245936 20 H 3.432134 2.141176 1.101750 3.892190 4.309288 21 H 3.263738 2.581156 2.558476 3.777964 3.793269 22 H 2.581156 3.263747 3.777970 2.558468 2.751843 23 H 2.141176 3.432134 3.892189 1.101750 2.505489 6 7 8 9 10 6 H 0.000000 7 C 5.062267 0.000000 8 C 3.804238 1.494198 0.000000 9 C 3.335785 2.305523 1.354871 0.000000 10 C 4.473189 2.275351 2.305522 1.494198 0.000000 11 O 5.368856 1.410559 2.354956 2.354956 1.410559 12 O 5.068545 3.405957 3.508478 2.507014 1.217958 13 O 6.055319 1.217958 2.507015 3.508478 3.405957 14 C 3.491273 3.558825 3.389393 3.070113 3.033432 15 C 3.993352 3.033427 3.070111 3.389398 3.558839 16 H 4.245934 3.298471 3.443692 2.960963 2.384903 17 H 3.992008 4.622129 4.505336 4.154575 4.032728 18 H 4.633656 4.032726 4.154574 4.505339 4.622145 19 H 4.864297 2.384903 2.960968 3.443706 3.298496 20 H 2.505489 4.660328 3.942803 2.966358 3.223174 21 H 2.751844 3.379468 2.220295 1.090300 2.266781 22 H 3.793284 2.266781 1.090300 2.220295 3.379468 23 H 4.309288 3.223170 2.966350 3.942797 4.660332 11 12 13 14 15 11 O 0.000000 12 O 2.240979 0.000000 13 O 2.240979 4.446399 0.000000 14 C 3.369968 3.496526 4.358203 0.000000 15 C 3.369975 4.358227 3.496509 1.522222 0.000000 16 H 2.688440 2.626459 4.128505 1.124703 2.176830 17 H 4.358216 4.285023 5.322584 1.127529 2.164277 18 H 4.358228 5.322612 4.285010 2.164277 1.127529 19 H 2.688458 4.128539 2.626441 2.176830 1.124703 20 H 4.296966 3.311472 5.753788 2.195794 3.521539 21 H 3.381896 2.929359 4.567075 3.494028 4.051081 22 H 3.381896 4.567074 2.929360 4.051078 3.494023 23 H 4.296970 5.753797 3.311464 3.521538 2.195795 16 17 18 19 20 16 H 0.000000 17 H 1.796701 0.000000 18 H 2.888634 2.241968 0.000000 19 H 2.281948 2.888628 1.796701 0.000000 20 H 2.478524 2.560830 4.209684 4.183992 0.000000 21 H 3.523943 4.462100 5.108879 4.326540 2.662927 22 H 4.326527 5.108879 4.462095 3.523942 4.565066 23 H 4.183985 4.209690 2.560833 2.478522 4.979380 21 22 23 21 H 0.000000 22 H 2.761116 0.000000 23 H 4.565057 2.662913 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767257 0.8357182 0.6549751 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5810068232 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000235 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.756243978768E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.12D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=8.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.41D-07 Max=6.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.23D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.01D-08 Max=2.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=2.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081733 0.000155512 0.000027794 2 6 -0.000081691 -0.000155522 0.000027749 3 6 -0.006674602 -0.000845413 0.004293546 4 6 -0.006674683 0.000845432 0.004293591 5 1 0.000131731 -0.000016363 -0.000100774 6 1 0.000131736 0.000016363 -0.000100780 7 6 0.002917651 -0.000032862 -0.002060798 8 6 0.005920124 -0.000125119 -0.005339815 9 6 0.005920193 0.000125155 -0.005339899 10 6 0.002917659 0.000032853 -0.002060804 11 8 0.000413630 -0.000000014 0.001074962 12 8 0.000363859 -0.000090246 0.000383932 13 8 0.000363953 0.000090217 0.000383758 14 6 -0.002185421 -0.000021661 0.001738200 15 6 -0.002185446 0.000021661 0.001738248 16 1 -0.000116785 0.000051769 -0.000333698 17 1 0.000261125 -0.000003498 0.000390670 18 1 0.000261122 0.000003501 0.000390680 19 1 -0.000116784 -0.000051773 -0.000333692 20 1 -0.001029556 -0.000091267 0.000676310 21 1 0.000286751 0.000006603 -0.000212757 22 1 0.000286734 -0.000006598 -0.000212736 23 1 -0.001029568 0.000091271 0.000676315 ------------------------------------------------------------------- Cartesian Forces: Max 0.006674683 RMS 0.002091040 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 = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.004537226 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 3.18288 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361589 0.722772 -0.647215 2 6 0 -2.361585 -0.722796 -0.647203 3 6 0 -1.636837 -1.400977 0.263585 4 6 0 -1.636846 1.400972 0.263563 5 1 0 -2.894567 1.233987 -1.462579 6 1 0 -2.894562 -1.234027 -1.462558 7 6 0 1.416759 1.137583 -0.264485 8 6 0 0.397047 0.677059 -1.255191 9 6 0 0.397050 -0.677067 -1.255187 10 6 0 1.416768 -1.137580 -0.264482 11 8 0 2.018791 0.000005 0.312791 12 8 0 1.818900 -2.223360 0.113198 13 8 0 1.818879 2.223368 0.113197 14 6 0 -1.059709 -0.761077 1.471094 15 6 0 -1.059719 0.761095 1.471084 16 1 0 -0.014995 -1.139916 1.645655 17 1 0 -1.668178 -1.121427 2.349099 18 1 0 -1.668199 1.121448 2.349080 19 1 0 -0.015010 1.139949 1.645648 20 1 0 -1.508285 -2.493376 0.199687 21 1 0 -0.171205 -1.380650 -1.864126 22 1 0 -0.171210 1.380637 -1.864135 23 1 0 -1.508300 2.493370 0.199648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445568 0.000000 3 C 2.421804 1.347118 0.000000 4 C 1.347118 2.421804 2.801950 0.000000 5 H 1.100102 2.185842 3.391838 2.142269 0.000000 6 H 2.185842 1.100102 2.142269 3.391838 2.468013 7 C 3.820270 4.228873 4.005945 3.110098 4.475741 8 C 2.825207 3.152664 3.280488 2.639581 3.344832 9 C 3.152660 2.825209 2.639586 3.280485 3.811808 10 C 4.228874 3.820271 3.110102 4.005950 5.064324 11 O 4.542217 4.542216 3.915199 3.915203 5.368030 12 O 5.170533 4.506258 3.555425 5.010048 6.054180 13 O 4.506254 5.170529 5.010036 3.555416 5.067398 14 C 2.895502 2.486670 1.483450 2.542769 3.994174 15 C 2.486670 2.895501 2.542769 1.483450 3.492374 16 H 3.772713 3.307215 2.146774 3.316126 4.856796 17 H 3.586055 3.101217 2.104400 3.273063 4.645524 18 H 3.101212 3.586047 3.273057 2.104399 4.005670 19 H 3.307218 3.772717 3.316131 2.146775 4.238133 20 H 3.433508 2.140163 1.101791 3.896993 4.310237 21 H 3.271550 2.590644 2.583727 3.796392 3.796613 22 H 2.590645 3.271558 3.796397 2.583719 2.756706 23 H 2.140163 3.433508 3.896993 1.101791 2.504154 6 7 8 9 10 6 H 0.000000 7 C 5.064327 0.000000 8 C 3.811816 1.494454 0.000000 9 C 3.344835 2.305266 1.354126 0.000000 10 C 4.475741 2.275163 2.305265 1.494454 0.000000 11 O 5.368029 1.410593 2.355212 2.355212 1.410593 12 O 5.067398 3.405921 3.508075 2.507022 1.217897 13 O 6.054181 1.217897 2.507022 3.508075 3.405921 14 C 3.492374 3.570720 3.409253 3.092219 3.047444 15 C 3.994173 3.047439 3.092217 3.409258 3.570734 16 H 4.238131 3.299326 3.447620 2.966293 2.387168 17 H 4.005674 4.631499 4.526656 4.177739 4.043261 18 H 4.645515 4.043259 4.177738 4.526660 4.631515 19 H 4.856802 2.387169 2.966298 3.447634 3.299351 20 H 2.504153 4.685637 3.974748 3.007647 3.257233 21 H 2.756707 3.379642 2.219883 1.090299 2.267069 22 H 3.796627 2.267069 1.090299 2.219883 3.379642 23 H 4.310237 3.257230 3.007639 3.974742 4.685641 11 12 13 14 15 11 O 0.000000 12 O 2.241237 0.000000 13 O 2.241237 4.446728 0.000000 14 C 3.376104 3.502648 4.363149 0.000000 15 C 3.376111 4.363173 3.502631 1.522172 0.000000 16 H 2.685559 2.624013 4.125918 1.124908 2.176182 17 H 4.358659 4.286400 5.324141 1.127377 2.164491 18 H 4.358670 5.324169 4.286387 2.164491 1.127377 19 H 2.685578 4.125952 2.623996 2.176181 1.124908 20 H 4.320880 3.339244 5.772796 2.195120 3.522675 21 H 3.382493 2.929248 4.567186 3.506709 4.062039 22 H 3.382493 4.567185 2.929248 4.062035 3.506704 23 H 4.320885 5.772805 3.339236 3.522675 2.195120 16 17 18 19 20 16 H 0.000000 17 H 1.796717 0.000000 18 H 2.888194 2.242876 0.000000 19 H 2.279865 2.888188 1.796717 0.000000 20 H 2.480441 2.554952 4.208612 4.185895 0.000000 21 H 3.521493 4.478772 5.123729 4.323925 2.699124 22 H 4.323912 5.123727 4.478765 3.521492 4.588584 23 H 4.185889 4.208618 2.554955 2.480439 4.986746 21 22 23 21 H 0.000000 22 H 2.761287 0.000000 23 H 4.588575 2.699109 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1730941 0.8307684 0.6527781 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0563292774 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000249 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000030 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) = -0.769829884083E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.10D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.26D-07 Max=6.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.18D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.94D-08 Max=2.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.81D-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 -0.000132985 0.000124332 0.000080832 2 6 -0.000132949 -0.000124342 0.000080792 3 6 -0.006051963 -0.000669381 0.003872866 4 6 -0.006052028 0.000669394 0.003872901 5 1 0.000110963 -0.000012344 -0.000081201 6 1 0.000110968 0.000012344 -0.000081207 7 6 0.002672927 -0.000018431 -0.001860970 8 6 0.005423575 -0.000095241 -0.004797865 9 6 0.005423644 0.000095274 -0.004797947 10 6 0.002672936 0.000018425 -0.001860981 11 8 0.000520337 -0.000000013 0.000757407 12 8 0.000495448 -0.000045912 0.000282001 13 8 0.000495544 0.000045891 0.000281840 14 6 -0.002216218 -0.000019980 0.001688364 15 6 -0.002216240 0.000019976 0.001688405 16 1 -0.000134534 0.000046434 -0.000281744 17 1 0.000204162 -0.000004642 0.000346198 18 1 0.000204158 0.000004644 0.000346206 19 1 -0.000134532 -0.000046437 -0.000281739 20 1 -0.000933916 -0.000060776 0.000609478 21 1 0.000302323 0.000008186 -0.000236569 22 1 0.000302307 -0.000008182 -0.000236549 23 1 -0.000933925 0.000060779 0.000609482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006052028 RMS 0.001906156 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 = 0.000000309 at pt 68 Maximum DWI gradient std dev = 0.004730698 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 3.44816 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362046 0.723032 -0.647024 2 6 0 -2.362042 -0.723056 -0.647012 3 6 0 -1.651255 -1.402428 0.272852 4 6 0 -1.651264 1.402423 0.272830 5 1 0 -2.891624 1.233711 -1.464955 6 1 0 -2.891619 -1.233752 -1.464933 7 6 0 1.423136 1.137511 -0.268923 8 6 0 0.410068 0.676740 -1.266640 9 6 0 0.410072 -0.676747 -1.266636 10 6 0 1.423145 -1.137508 -0.268921 11 8 0 2.019895 0.000005 0.313992 12 8 0 1.819961 -2.223465 0.113660 13 8 0 1.819940 2.223472 0.113658 14 6 0 -1.065292 -0.761053 1.475207 15 6 0 -1.065302 0.761070 1.475197 16 1 0 -0.018122 -1.138905 1.638130 17 1 0 -1.663559 -1.121918 2.359784 18 1 0 -1.663579 1.121939 2.359765 19 1 0 -0.018137 1.138938 1.638124 20 1 0 -1.534484 -2.496614 0.216812 21 1 0 -0.162415 -1.380590 -1.871314 22 1 0 -0.162421 1.380576 -1.871322 23 1 0 -1.534499 2.496608 0.216773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446087 0.000000 3 C 2.422596 1.346445 0.000000 4 C 1.346445 2.422596 2.804851 0.000000 5 H 1.100118 2.185961 3.392303 2.141694 0.000000 6 H 2.185961 1.100118 2.141694 3.392303 2.467463 7 C 3.826533 4.234646 4.024511 3.132988 4.478493 8 C 2.840895 3.166695 3.307873 2.673140 3.354209 9 C 3.166691 2.840896 2.673145 3.307871 3.819735 10 C 4.234647 3.826534 3.132991 4.024516 5.066597 11 O 4.543977 4.543976 3.930122 3.930125 5.367468 12 O 5.172007 4.507660 3.570544 5.022131 6.053357 13 O 4.507656 5.172003 5.022120 3.570535 5.066605 14 C 2.896194 2.487331 1.483365 2.543560 3.994887 15 C 2.487331 2.896193 2.543560 1.483365 3.493328 16 H 3.765995 3.299813 2.144890 3.315049 4.849275 17 H 3.596194 3.112521 2.105736 3.275336 4.656797 18 H 3.112517 3.596187 3.275330 2.105735 4.018591 19 H 3.299816 3.766000 3.315054 2.144890 4.230249 20 H 3.434703 2.139288 1.101825 3.901187 4.311090 21 H 3.280623 2.601850 2.610473 3.815650 3.801090 22 H 2.601850 3.280631 3.815655 2.610464 2.763197 23 H 2.139288 3.434704 3.901187 1.101825 2.502979 6 7 8 9 10 6 H 0.000000 7 C 5.066600 0.000000 8 C 3.819743 1.494675 0.000000 9 C 3.354212 2.305051 1.353486 0.000000 10 C 4.478493 2.275019 2.305051 1.494675 0.000000 11 O 5.367467 1.410614 2.355400 2.355400 1.410615 12 O 5.066604 3.405877 3.507736 2.507058 1.217840 13 O 6.053358 1.217840 2.507059 3.507736 3.405877 14 C 3.493328 3.583128 3.429527 3.114725 3.062028 15 C 3.994886 3.062023 3.114723 3.429533 3.583143 16 H 4.230247 3.300931 3.452188 2.972307 2.390417 17 H 4.018594 4.641423 4.548191 4.201076 4.054389 18 H 4.656789 4.054387 4.201075 4.548196 4.641439 19 H 4.849280 2.390418 2.972312 3.452203 3.300957 20 H 2.502979 4.710660 4.006505 3.048578 3.290998 21 H 2.763198 3.379713 2.219453 1.090307 2.267323 22 H 3.801104 2.267323 1.090308 2.219453 3.379712 23 H 4.311090 3.290995 3.048570 4.006500 4.710664 11 12 13 14 15 11 O 0.000000 12 O 2.241411 0.000000 13 O 2.241411 4.446937 0.000000 14 C 3.383196 3.509579 4.368726 0.000000 15 C 3.383203 4.368750 3.509563 1.522123 0.000000 16 H 2.684022 2.622752 4.124084 1.125115 2.175555 17 H 4.360253 4.288751 5.326488 1.127219 2.164728 18 H 4.360265 5.326516 4.288739 2.164728 1.127219 19 H 2.684040 4.124118 2.622735 2.175555 1.125115 20 H 4.344670 3.367128 5.791546 2.194509 3.523658 21 H 3.382910 2.929228 4.567177 3.521110 4.074439 22 H 3.382910 4.567177 2.929228 4.074434 3.521105 23 H 4.344675 5.791556 3.367120 3.523658 2.194509 16 17 18 19 20 16 H 0.000000 17 H 1.796813 0.000000 18 H 2.887855 2.243857 0.000000 19 H 2.277843 2.887849 1.796813 0.000000 20 H 2.482513 2.549270 4.207474 4.187681 0.000000 21 H 3.520714 4.496947 5.139861 4.322614 2.736486 22 H 4.322600 5.139859 4.496941 3.520713 4.612533 23 H 4.187675 4.207479 2.549273 2.482511 4.993222 21 22 23 21 H 0.000000 22 H 2.761166 0.000000 23 H 4.612525 2.736470 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1695498 0.8256798 0.6504985 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5226586553 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000259 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000022 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) = -0.782230861946E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.12D-07 Max=5.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=9.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.88D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-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 -0.000185991 0.000101878 0.000137708 2 6 -0.000185961 -0.000101888 0.000137676 3 6 -0.005498812 -0.000529921 0.003496501 4 6 -0.005498863 0.000529929 0.003496530 5 1 0.000094341 -0.000009822 -0.000065337 6 1 0.000094346 0.000009822 -0.000065342 7 6 0.002449921 -0.000009236 -0.001678454 8 6 0.004988245 -0.000072810 -0.004330994 9 6 0.004988309 0.000072841 -0.004331073 10 6 0.002449933 0.000009232 -0.001678467 11 8 0.000614753 -0.000000009 0.000500657 12 8 0.000601666 -0.000012154 0.000190019 13 8 0.000601765 0.000012139 0.000189875 14 6 -0.002231940 -0.000018855 0.001634628 15 6 -0.002231960 0.000018849 0.001634662 16 1 -0.000147912 0.000041701 -0.000235596 17 1 0.000154000 -0.000005320 0.000307911 18 1 0.000153997 0.000005322 0.000307917 19 1 -0.000147911 -0.000041704 -0.000235591 20 1 -0.000843829 -0.000037079 0.000546636 21 1 0.000312878 0.000008314 -0.000253262 22 1 0.000312863 -0.000008311 -0.000253243 23 1 -0.000843837 0.000037082 0.000546640 ------------------------------------------------------------------- Cartesian Forces: Max 0.005498863 RMS 0.001744764 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 = 0.000000272 at pt 68 Maximum DWI gradient std dev = 0.004879526 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 3.71344 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362697 0.723248 -0.646668 2 6 0 -2.362693 -0.723272 -0.646656 3 6 0 -1.665556 -1.403679 0.282005 4 6 0 -1.665566 1.403674 0.281983 5 1 0 -2.888910 1.233474 -1.467066 6 1 0 -2.888905 -1.233514 -1.467045 7 6 0 1.429523 1.137456 -0.273294 8 6 0 0.423160 0.676464 -1.277959 9 6 0 0.423164 -0.676472 -1.277955 10 6 0 1.429532 -1.137453 -0.273291 11 8 0 2.021273 0.000005 0.314836 12 8 0 1.821308 -2.223516 0.113986 13 8 0 1.821287 2.223523 0.113984 14 6 0 -1.071408 -0.761030 1.479551 15 6 0 -1.071417 0.761047 1.479542 16 1 0 -0.021991 -1.137923 1.631295 17 1 0 -1.659958 -1.122435 2.370198 18 1 0 -1.659978 1.122456 2.370179 19 1 0 -0.022006 1.137955 1.631289 20 1 0 -1.560287 -2.499422 0.233568 21 1 0 -0.152464 -1.380427 -1.879539 22 1 0 -0.152470 1.380414 -1.879547 23 1 0 -1.560302 2.499416 0.233529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446521 0.000000 3 C 2.423274 1.345869 0.000000 4 C 1.345869 2.423274 2.807353 0.000000 5 H 1.100129 2.186055 3.392701 2.141195 0.000000 6 H 2.186055 1.100129 2.141195 3.392701 2.466988 7 C 3.833003 4.240591 4.042925 3.155754 4.481426 8 C 2.856872 3.181004 3.335149 2.706479 3.363902 9 C 3.181000 2.856874 2.706484 3.335147 3.827988 10 C 4.240592 3.833004 3.155757 4.042930 5.069057 11 O 4.546071 4.546070 3.945138 3.945142 5.367170 12 O 5.173771 4.509453 3.585887 5.034185 6.052823 13 O 4.509450 5.173767 5.034173 3.585878 5.066150 14 C 2.896777 2.487891 1.483283 2.544235 3.995487 15 C 2.487890 2.896776 2.544235 1.483283 3.494133 16 H 3.759252 3.292398 2.143016 3.313864 4.841755 17 H 3.605810 3.123231 2.107054 3.277483 4.667465 18 H 3.123227 3.605803 3.277478 2.107054 4.030763 19 H 3.292400 3.759257 3.313869 2.143016 4.222330 20 H 3.435736 2.138541 1.101853 3.904815 4.311833 21 H 3.290981 2.614760 2.638610 3.835737 3.806673 22 H 2.614759 3.290988 3.835741 2.638601 2.771252 23 H 2.138541 3.435736 3.904815 1.101853 2.501966 6 7 8 9 10 6 H 0.000000 7 C 5.069060 0.000000 8 C 3.827996 1.494868 0.000000 9 C 3.363905 2.304872 1.352936 0.000000 10 C 4.481426 2.274908 2.304872 1.494868 0.000000 11 O 5.367170 1.410623 2.355537 2.355537 1.410623 12 O 5.066149 3.405820 3.507451 2.507120 1.217787 13 O 6.052823 1.217787 2.507120 3.507451 3.405820 14 C 3.494134 3.596021 3.450215 3.137633 3.077150 15 C 3.995486 3.077145 3.137631 3.450221 3.596036 16 H 4.222327 3.303286 3.457444 2.979067 2.394654 17 H 4.030767 4.651886 4.569952 4.224606 4.066104 18 H 4.667456 4.066103 4.224605 4.569957 4.651903 19 H 4.841761 2.394655 2.979071 3.457459 3.303312 20 H 2.501966 4.735267 4.037949 3.089001 3.324287 21 H 2.771254 3.379711 2.219019 1.090323 2.267550 22 H 3.806686 2.267550 1.090323 2.219019 3.379710 23 H 4.311834 3.324284 3.088992 4.037944 4.735271 11 12 13 14 15 11 O 0.000000 12 O 2.241511 0.000000 13 O 2.241511 4.447039 0.000000 14 C 3.391225 3.517306 4.374930 0.000000 15 C 3.391233 4.374954 3.517289 1.522077 0.000000 16 H 2.683816 2.622688 4.123012 1.125322 2.174951 17 H 4.363008 4.292095 5.329634 1.127056 2.164983 18 H 4.363020 5.329661 4.292083 2.164983 1.127056 19 H 2.683835 4.123045 2.622671 2.174951 1.125322 20 H 4.368216 3.394939 5.809953 2.193965 3.524500 21 H 3.383194 2.929286 4.567087 3.537174 4.088253 22 H 3.383194 4.567087 2.929286 4.088248 3.537168 23 H 4.368221 5.809963 3.394931 3.524500 2.193966 16 17 18 19 20 16 H 0.000000 17 H 1.796984 0.000000 18 H 2.887605 2.244891 0.000000 19 H 2.275878 2.887600 1.796984 0.000000 20 H 2.484688 2.543858 4.206310 4.189325 0.000000 21 H 3.521618 4.516565 5.157241 4.322636 2.774768 22 H 4.322622 5.157238 4.516558 3.521616 4.636845 23 H 4.189318 4.206315 2.543861 2.484686 4.998838 21 22 23 21 H 0.000000 22 H 2.760841 0.000000 23 H 4.636837 2.774753 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1660935 0.8204625 0.6481361 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9804278418 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000268 0.000000 0.000196 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) = -0.793591439354E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.00D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.12D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.82D-08 Max=1.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=2.55D-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 -0.000241281 0.000085075 0.000194308 2 6 -0.000241256 -0.000085085 0.000194281 3 6 -0.005004143 -0.000417907 0.003158844 4 6 -0.005004183 0.000417911 0.003158867 5 1 0.000080132 -0.000008161 -0.000051951 6 1 0.000080136 0.000008161 -0.000051955 7 6 0.002250641 -0.000003775 -0.001516248 8 6 0.004605815 -0.000055726 -0.003927749 9 6 0.004605875 0.000055755 -0.003927820 10 6 0.002250653 0.000003773 -0.001516264 11 8 0.000689632 -0.000000008 0.000301296 12 8 0.000682566 0.000012269 0.000109467 13 8 0.000682663 -0.000012278 0.000109337 14 6 -0.002230961 -0.000017787 0.001578158 15 6 -0.002230977 0.000017780 0.001578187 16 1 -0.000157294 0.000037524 -0.000194910 17 1 0.000110513 -0.000005794 0.000274926 18 1 0.000110508 0.000005795 0.000274931 19 1 -0.000157293 -0.000037527 -0.000194905 20 1 -0.000760394 -0.000019095 0.000488556 21 1 0.000319532 0.000007603 -0.000263967 22 1 0.000319518 -0.000007600 -0.000263949 23 1 -0.000760401 0.000019097 0.000488559 ------------------------------------------------------------------- Cartesian Forces: Max 0.005004183 RMS 0.001603315 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 = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.004966342 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 3.97873 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363575 0.723430 -0.646122 2 6 0 -2.363571 -0.723454 -0.646110 3 6 0 -1.679712 -1.404750 0.291019 4 6 0 -1.679721 1.404745 0.290997 5 1 0 -2.886438 1.233262 -1.468915 6 1 0 -2.886432 -1.233303 -1.468894 7 6 0 1.435918 1.137412 -0.277590 8 6 0 0.436331 0.676227 -1.289160 9 6 0 0.436335 -0.676234 -1.289157 10 6 0 1.435927 -1.137409 -0.277588 11 8 0 2.022910 0.000005 0.315366 12 8 0 1.822924 -2.223522 0.114172 13 8 0 1.822904 2.223529 0.114170 14 6 0 -1.078031 -0.761009 1.484111 15 6 0 -1.078041 0.761026 1.484102 16 1 0 -0.026566 -1.136965 1.625176 17 1 0 -1.657382 -1.122972 2.380334 18 1 0 -1.657403 1.122994 2.380316 19 1 0 -0.026582 1.136998 1.625169 20 1 0 -1.585557 -2.501822 0.249858 21 1 0 -0.141400 -1.380202 -1.888738 22 1 0 -0.141406 1.380189 -1.888746 23 1 0 -1.585573 2.501817 0.249819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446883 0.000000 3 C 2.423850 1.345376 0.000000 4 C 1.345376 2.423850 2.809494 0.000000 5 H 1.100138 2.186124 3.393031 2.140762 0.000000 6 H 2.186123 1.100138 2.140762 3.393031 2.466565 7 C 3.839706 4.246733 4.061164 3.178359 4.484551 8 C 2.873186 3.195633 3.362300 2.739582 3.373928 9 C 3.195629 2.873188 2.739588 3.362299 3.836575 10 C 4.246734 3.839707 3.178362 4.061169 5.071704 11 O 4.548522 4.548521 3.960219 3.960223 5.367148 12 O 5.175842 4.511649 3.601405 5.046197 6.052571 13 O 4.511646 5.175838 5.046186 3.601396 5.066032 14 C 2.897253 2.488346 1.483203 2.544807 3.995975 15 C 2.488345 2.897252 2.544806 1.483203 3.494798 16 H 3.752528 3.285014 2.141161 3.312588 4.834278 17 H 3.614878 3.133318 2.108349 3.279509 4.677515 18 H 3.133314 3.614871 3.279504 2.108349 4.042186 19 H 3.285017 3.752533 3.312593 2.141162 4.214428 20 H 3.436617 2.137910 1.101874 3.907918 4.312462 21 H 3.302639 2.629352 2.668023 3.856632 3.813356 22 H 2.629350 3.302646 3.856635 2.668013 2.780835 23 H 2.137910 3.436617 3.907918 1.101874 2.501105 6 7 8 9 10 6 H 0.000000 7 C 5.071706 0.000000 8 C 3.836582 1.495039 0.000000 9 C 3.373931 2.304723 1.352461 0.000000 10 C 4.484551 2.274821 2.304723 1.495038 0.000000 11 O 5.367148 1.410622 2.355635 2.355635 1.410622 12 O 5.066031 3.405750 3.507210 2.507202 1.217737 13 O 6.052572 1.217737 2.507203 3.507211 3.405750 14 C 3.494798 3.609368 3.471307 3.160935 3.092773 15 C 3.995974 3.092768 3.160933 3.471313 3.609382 16 H 4.214425 3.306384 3.463422 2.986618 2.399874 17 H 4.042190 4.662875 4.591943 4.248340 4.078397 18 H 4.677506 4.078395 4.248338 4.591949 4.662892 19 H 4.834284 2.399875 2.986623 3.463438 3.306409 20 H 2.501105 4.759363 4.068981 3.128800 3.356961 21 H 2.780837 3.379661 2.218595 1.090342 2.267755 22 H 3.813369 2.267755 1.090342 2.218595 3.379661 23 H 4.312462 3.356958 3.128791 4.068976 4.759368 11 12 13 14 15 11 O 0.000000 12 O 2.241549 0.000000 13 O 2.241549 4.447051 0.000000 14 C 3.400139 3.525793 4.381738 0.000000 15 C 3.400146 4.381761 3.525777 1.522035 0.000000 16 H 2.684894 2.623805 4.122693 1.125531 2.174367 17 H 4.366889 4.296421 5.333569 1.126890 2.165253 18 H 4.366901 5.333596 4.296409 2.165253 1.126890 19 H 2.684913 4.122727 2.623789 2.174367 1.125531 20 H 4.391408 3.422515 5.827946 2.193489 3.525210 21 H 3.383383 2.929404 4.566947 3.554827 4.103438 22 H 3.383383 4.566947 2.929404 4.103432 3.554820 23 H 4.391413 5.827957 3.422508 3.525210 2.193489 16 17 18 19 20 16 H 0.000000 17 H 1.797226 0.000000 18 H 2.887435 2.245966 0.000000 19 H 2.273963 2.887429 1.797226 0.000000 20 H 2.486923 2.538762 4.205152 4.190811 0.000000 21 H 3.524194 4.537549 5.175817 4.324006 2.813755 22 H 4.323991 5.175813 4.537542 3.524192 4.661460 23 H 4.190804 4.205157 2.538765 2.486920 5.003639 21 22 23 21 H 0.000000 22 H 2.760390 0.000000 23 H 4.661452 2.813739 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1627250 0.8151291 0.6456919 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4302567581 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000274 0.000000 0.000184 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) = -0.804035009414E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.25D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.77D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.45D-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 -0.000299040 0.000071942 0.000248310 2 6 -0.000299021 -0.000071951 0.000248288 3 6 -0.004558673 -0.000327075 0.002854869 4 6 -0.004558705 0.000327077 0.002854887 5 1 0.000067207 -0.000006984 -0.000040253 6 1 0.000067211 0.000006983 -0.000040256 7 6 0.002073693 -0.000000815 -0.001373640 8 6 0.004268947 -0.000042538 -0.003578270 9 6 0.004269003 0.000042564 -0.003578336 10 6 0.002073705 0.000000816 -0.001373653 11 8 0.000741641 -0.000000006 0.000152995 12 8 0.000739899 0.000028879 0.000040685 13 8 0.000739994 -0.000028885 0.000040570 14 6 -0.002212402 -0.000016568 0.001518930 15 6 -0.002212418 0.000016560 0.001518954 16 1 -0.000163112 0.000033783 -0.000159200 17 1 0.000073297 -0.000006156 0.000246346 18 1 0.000073293 0.000006157 0.000246350 19 1 -0.000163111 -0.000033786 -0.000159195 20 1 -0.000683753 -0.000005796 0.000435384 21 1 0.000323058 0.000006516 -0.000269583 22 1 0.000323045 -0.000006513 -0.000269567 23 1 -0.000683758 0.000005797 0.000435386 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558705 RMS 0.001478454 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 = 0.000000192 at pt 69 Maximum DWI gradient std dev = 0.004983307 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 4.24401 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364716 0.723581 -0.645364 2 6 0 -2.364712 -0.723605 -0.645352 3 6 0 -1.693692 -1.405656 0.299869 4 6 0 -1.693702 1.405651 0.299848 5 1 0 -2.884241 1.233070 -1.470489 6 1 0 -2.884236 -1.233111 -1.470468 7 6 0 1.442320 1.137376 -0.281814 8 6 0 0.449590 0.676021 -1.300261 9 6 0 0.449594 -0.676028 -1.300258 10 6 0 1.442329 -1.137373 -0.281812 11 8 0 2.024780 0.000005 0.315636 12 8 0 1.824787 -2.223492 0.114221 13 8 0 1.824767 2.223499 0.114218 14 6 0 -1.085126 -0.760991 1.488866 15 6 0 -1.085136 0.761009 1.488856 16 1 0 -0.031800 -1.136033 1.619786 17 1 0 -1.655818 -1.123525 2.390189 18 1 0 -1.655839 1.123546 2.390171 19 1 0 -0.031816 1.136065 1.619780 20 1 0 -1.610183 -2.503842 0.265606 21 1 0 -0.129274 -1.379945 -1.898840 22 1 0 -0.129281 1.379932 -1.898847 23 1 0 -1.610199 2.503837 0.265567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447186 0.000000 3 C 2.424333 1.344955 0.000000 4 C 1.344955 2.424333 2.811308 0.000000 5 H 1.100144 2.186170 3.393296 2.140388 0.000000 6 H 2.186170 1.100144 2.140388 3.393296 2.466181 7 C 3.846676 4.253105 4.079208 3.200770 4.487898 8 C 2.889891 3.210631 3.389315 2.772437 3.384333 9 C 3.210628 2.889893 2.772443 3.389313 3.845529 10 C 4.253106 3.846677 3.200774 4.079214 5.074560 11 O 4.551347 4.551346 3.975320 3.975324 5.367419 12 O 5.178238 4.514257 3.617045 5.058152 6.052609 13 O 4.514253 5.178233 5.058141 3.617036 5.066261 14 C 2.897627 2.488699 1.483125 2.545284 3.996358 15 C 2.488699 2.897626 2.545284 1.483125 3.495332 16 H 3.745873 3.277717 2.139337 3.311241 4.826891 17 H 3.623385 3.142766 2.109614 3.281417 4.686940 18 H 3.142761 3.623378 3.281411 2.109613 4.052859 19 H 3.277720 3.745878 3.311245 2.139337 4.206603 20 H 3.437361 2.137382 1.101889 3.910536 4.312976 21 H 3.315603 2.645599 2.698589 3.878300 3.821149 22 H 2.645597 3.315610 3.878303 2.698579 2.791928 23 H 2.137382 3.437361 3.910536 1.101889 2.500384 6 7 8 9 10 6 H 0.000000 7 C 5.074563 0.000000 8 C 3.845536 1.495190 0.000000 9 C 3.384336 2.304597 1.352049 0.000000 10 C 4.487898 2.274750 2.304597 1.495190 0.000000 11 O 5.367418 1.410610 2.355705 2.355705 1.410611 12 O 5.066260 3.405666 3.507007 2.507299 1.217690 13 O 6.052610 1.217690 2.507300 3.507007 3.405666 14 C 3.495333 3.623133 3.492791 3.184619 3.108857 15 C 3.996358 3.108852 3.184617 3.492797 3.623147 16 H 4.206600 3.310212 3.470151 2.994997 2.406062 17 H 4.052862 4.674370 4.614166 4.272284 4.091246 18 H 4.686931 4.091245 4.272282 4.614172 4.674387 19 H 4.826897 2.406063 2.995001 3.470167 3.310238 20 H 2.500384 4.782877 4.099528 3.167888 3.388913 21 H 2.791930 3.379584 2.218192 1.090361 2.267941 22 H 3.821162 2.267941 1.090361 2.218192 3.379584 23 H 4.312977 3.388910 3.167879 4.099524 4.782882 11 12 13 14 15 11 O 0.000000 12 O 2.241540 0.000000 13 O 2.241540 4.446991 0.000000 14 C 3.409854 3.534990 4.389113 0.000000 15 C 3.409861 4.389136 3.534974 1.522000 0.000000 16 H 2.687176 2.626064 4.123109 1.125741 2.173804 17 H 4.371830 4.301694 5.338266 1.126722 2.165536 18 H 4.371842 5.338293 4.301683 2.165536 1.126722 19 H 2.687194 4.123143 2.626048 2.173804 1.125741 20 H 4.414149 3.449715 5.845473 2.193075 3.525800 21 H 3.383506 2.929563 4.566781 3.573976 4.119932 22 H 3.383506 4.566781 2.929563 4.119926 3.573969 23 H 4.414154 5.845483 3.449708 3.525800 2.193075 16 17 18 19 20 16 H 0.000000 17 H 1.797529 0.000000 18 H 2.887333 2.247071 0.000000 19 H 2.272098 2.887328 1.797529 0.000000 20 H 2.489177 2.534011 4.204023 4.192131 0.000000 21 H 3.528417 4.559809 5.195525 4.326719 2.853254 22 H 4.326703 5.195521 4.559801 3.528414 4.686324 23 H 4.192124 4.204029 2.534014 2.489174 5.007679 21 22 23 21 H 0.000000 22 H 2.759878 0.000000 23 H 4.686316 2.853238 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1594438 0.8096934 0.6431689 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8728981700 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000278 0.000000 0.000171 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) = -0.813664897008E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.23D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.79D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=8.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.72D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-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 -0.000359182 0.000061206 0.000298569 2 6 -0.000359166 -0.000061216 0.000298551 3 6 -0.004154719 -0.000253189 0.002580190 4 6 -0.004154743 0.000253187 0.002580204 5 1 0.000054861 -0.000006077 -0.000029746 6 1 0.000054863 0.000006077 -0.000029749 7 6 0.001916238 0.000000520 -0.001248317 8 6 0.003971196 -0.000032228 -0.003274117 9 6 0.003971248 0.000032253 -0.003274174 10 6 0.001916248 -0.000000519 -0.001248331 11 8 0.000770213 -0.000000005 0.000048347 12 8 0.000776321 0.000039244 -0.000016595 13 8 0.000776410 -0.000039248 -0.000016696 14 6 -0.002176356 -0.000015165 0.001456507 15 6 -0.002176370 0.000015157 0.001456527 16 1 -0.000165813 0.000030369 -0.000127969 17 1 0.000041838 -0.000006405 0.000221360 18 1 0.000041835 0.000006405 0.000221364 19 1 -0.000165812 -0.000030372 -0.000127965 20 1 -0.000613575 0.000003692 0.000386944 21 1 0.000324029 0.000005365 -0.000270932 22 1 0.000324017 -0.000005363 -0.000270918 23 1 -0.000613579 -0.000003691 0.000386947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154743 RMS 0.001367235 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 = 0.000000158 at pt 69 Maximum DWI gradient std dev = 0.004928781 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 4.50929 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366160 0.723708 -0.644374 2 6 0 -2.366156 -0.723732 -0.644363 3 6 0 -1.707468 -1.406415 0.308534 4 6 0 -1.707478 1.406410 0.308513 5 1 0 -2.882374 1.232894 -1.471767 6 1 0 -2.882368 -1.232935 -1.471746 7 6 0 1.448730 1.137345 -0.285968 8 6 0 0.462953 0.675842 -1.311279 9 6 0 0.462957 -0.675849 -1.311276 10 6 0 1.448739 -1.137342 -0.285965 11 8 0 2.026847 0.000005 0.315703 12 8 0 1.826871 -2.223435 0.114136 13 8 0 1.826850 2.223442 0.114133 14 6 0 -1.092646 -0.760976 1.493792 15 6 0 -1.092656 0.760994 1.493782 16 1 0 -0.037634 -1.135127 1.615132 17 1 0 -1.655235 -1.124087 2.399756 18 1 0 -1.655256 1.124109 2.399738 19 1 0 -0.037649 1.135159 1.615126 20 1 0 -1.634072 -2.505514 0.280750 21 1 0 -0.116139 -1.379684 -1.909769 22 1 0 -0.116146 1.379671 -1.909775 23 1 0 -1.634088 2.505509 0.280711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447440 0.000000 3 C 2.424733 1.344596 0.000000 4 C 1.344596 2.424733 2.812824 0.000000 5 H 1.100148 2.186199 3.393498 2.140066 0.000000 6 H 2.186199 1.100148 2.140066 3.393498 2.465829 7 C 3.853951 4.259743 4.097040 3.222957 4.491515 8 C 2.907049 3.226056 3.416184 2.805035 3.395184 9 C 3.226053 2.907051 2.805041 3.416183 3.854905 10 C 4.259744 3.853952 3.222961 4.097046 5.077665 11 O 4.554559 4.554557 3.990385 3.990389 5.368008 12 O 5.180974 4.517289 3.632749 5.070027 6.052956 13 O 4.517286 5.180970 5.070016 3.632740 5.066858 14 C 2.897909 2.488959 1.483048 2.545676 3.996646 15 C 2.488959 2.897909 2.545676 1.483048 3.495749 16 H 3.739341 3.270562 2.137555 3.309840 4.819648 17 H 3.631321 3.151564 2.110840 3.283206 4.695734 18 H 3.151559 3.631314 3.283201 2.110840 4.062782 19 H 3.270565 3.739346 3.309845 2.137555 4.198918 20 H 3.437977 2.136944 1.101898 3.912711 4.313383 21 H 3.329876 2.663476 2.730186 3.900699 3.830074 22 H 2.663473 3.329882 3.900702 2.730174 2.804534 23 H 2.136944 3.437977 3.912711 1.101898 2.499789 6 7 8 9 10 6 H 0.000000 7 C 5.077668 0.000000 8 C 3.854912 1.495328 0.000000 9 C 3.395187 2.304491 1.351691 0.000000 10 C 4.491515 2.274687 2.304491 1.495327 0.000000 11 O 5.368007 1.410592 2.355756 2.355757 1.410592 12 O 5.066857 3.405571 3.506834 2.507405 1.217646 13 O 6.052957 1.217646 2.507405 3.506834 3.405571 14 C 3.495749 3.637274 3.514648 3.208668 3.125352 15 C 3.996646 3.125347 3.208666 3.514655 3.637289 16 H 4.198916 3.314753 3.477653 3.004228 2.413189 17 H 4.062786 4.686340 4.636619 4.296442 4.104623 18 H 4.695726 4.104622 4.296440 4.636625 4.686357 19 H 4.819654 2.413190 3.004233 3.477669 3.314779 20 H 2.499789 4.805753 4.129539 3.206205 3.420057 21 H 2.804537 3.379493 2.217819 1.090380 2.268107 22 H 3.830086 2.268107 1.090380 2.217819 3.379493 23 H 4.313383 3.420054 3.206196 4.129535 4.805758 11 12 13 14 15 11 O 0.000000 12 O 2.241495 0.000000 13 O 2.241495 4.446876 0.000000 14 C 3.420266 3.544829 4.397007 0.000000 15 C 3.420274 4.397030 3.544814 1.521970 0.000000 16 H 2.690561 2.629406 4.124231 1.125950 2.173263 17 H 4.377737 4.307863 5.343682 1.126555 2.165828 18 H 4.377750 5.343709 4.307852 2.165828 1.126555 19 H 2.690580 4.124264 2.629391 2.173262 1.125950 20 H 4.436347 3.476414 5.862489 2.192721 3.526280 21 H 3.383585 2.929742 4.566607 3.594522 4.137662 22 H 3.383585 4.566607 2.929742 4.137655 3.594515 23 H 4.436352 5.862499 3.476407 3.526280 2.192721 16 17 18 19 20 16 H 0.000000 17 H 1.797885 0.000000 18 H 2.887292 2.248196 0.000000 19 H 2.270286 2.887286 1.797885 0.000000 20 H 2.491415 2.529620 4.202942 4.193284 0.000000 21 H 3.534246 4.583247 5.216292 4.330759 2.893094 22 H 4.330743 5.216287 4.583238 3.534243 4.711386 23 H 4.193278 4.202948 2.529623 2.491413 5.011024 21 22 23 21 H 0.000000 22 H 2.759354 0.000000 23 H 4.711380 2.893076 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1562493 0.8041699 0.6405704 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3091824168 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000281 0.000000 0.000159 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.822566909663E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.70D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.67D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.33D-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 -0.000421368 0.000052067 0.000344588 2 6 -0.000421358 -0.000052077 0.000344575 3 6 -0.003786122 -0.000193297 0.002331118 4 6 -0.003786142 0.000193295 0.002331130 5 1 0.000042667 -0.000005330 -0.000020127 6 1 0.000042669 0.000005330 -0.000020129 7 6 0.001775174 0.000000847 -0.001137606 8 6 0.003706974 -0.000024082 -0.003008119 9 6 0.003707020 0.000024105 -0.003008170 10 6 0.001775184 -0.000000845 -0.001137617 11 8 0.000776580 -0.000000004 -0.000020071 12 8 0.000794811 0.000044843 -0.000062949 13 8 0.000794894 -0.000044845 -0.000063037 14 6 -0.002123767 -0.000013626 0.001390517 15 6 -0.002123779 0.000013617 0.001390534 16 1 -0.000165833 0.000027192 -0.000100766 17 1 0.000015586 -0.000006525 0.000199287 18 1 0.000015583 0.000006525 0.000199290 19 1 -0.000165832 -0.000027194 -0.000100762 20 1 -0.000549356 0.000010107 0.000342935 21 1 0.000322894 0.000004346 -0.000268784 22 1 0.000322882 -0.000004344 -0.000268772 23 1 -0.000549359 -0.000010106 0.000342936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003786142 RMS 0.001267228 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 = 0.000000130 at pt 69 Maximum DWI gradient std dev = 0.004806369 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 4.77458 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367950 0.723813 -0.643136 2 6 0 -2.367946 -0.723837 -0.643124 3 6 0 -1.721013 -1.407039 0.316994 4 6 0 -1.721023 1.407034 0.316973 5 1 0 -2.880902 1.232733 -1.472719 6 1 0 -2.880897 -1.232773 -1.472699 7 6 0 1.455152 1.137316 -0.290054 8 6 0 0.476438 0.675686 -1.322234 9 6 0 0.476443 -0.675693 -1.322231 10 6 0 1.455161 -1.137313 -0.290052 11 8 0 2.029065 0.000005 0.315624 12 8 0 1.829148 -2.223358 0.113927 13 8 0 1.829128 2.223365 0.113924 14 6 0 -1.100537 -0.760964 1.498861 15 6 0 -1.100547 0.760981 1.498851 16 1 0 -0.044003 -1.134251 1.611207 17 1 0 -1.655588 -1.124652 2.409028 18 1 0 -1.655610 1.124673 2.409010 19 1 0 -0.044019 1.134283 1.611201 20 1 0 -1.657146 -2.506873 0.295243 21 1 0 -0.102041 -1.379436 -1.921452 22 1 0 -0.102049 1.379423 -1.921458 23 1 0 -1.657162 2.506868 0.295204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447650 0.000000 3 C 2.425058 1.344290 0.000000 4 C 1.344290 2.425058 2.814073 0.000000 5 H 1.100149 2.186211 3.393643 2.139789 0.000000 6 H 2.186211 1.100149 2.139789 3.393643 2.465506 7 C 3.861575 4.266688 4.114642 3.244891 4.495461 8 C 2.924728 3.241971 3.442906 2.837376 3.406564 9 C 3.241968 2.924731 2.837383 3.442905 3.864777 10 C 4.266689 3.861576 3.244894 4.114648 5.081069 11 O 4.558164 4.558163 4.005354 4.005358 5.368945 12 O 5.184071 4.520762 3.648460 5.081800 6.053642 13 O 4.520759 5.184067 5.081789 3.648452 5.067857 14 C 2.898111 2.489137 1.482974 2.545992 3.996850 15 C 2.489137 2.898110 2.545992 1.482974 3.496062 16 H 3.732987 3.263611 2.135828 3.308409 4.812609 17 H 3.638679 3.159706 2.112020 3.284876 4.703894 18 H 3.159702 3.638672 3.284871 2.112020 4.071958 19 H 3.263614 3.732992 3.308413 2.135829 4.191439 20 H 3.438477 2.136583 1.101901 3.914488 4.313690 21 H 3.345459 2.682957 2.762693 3.923782 3.840164 22 H 2.682954 3.345464 3.923784 2.762682 2.818672 23 H 2.136583 3.438477 3.914488 1.101901 2.499303 6 7 8 9 10 6 H 0.000000 7 C 5.081071 0.000000 8 C 3.864784 1.495452 0.000000 9 C 3.406568 2.304401 1.351379 0.000000 10 C 4.495460 2.274629 2.304401 1.495452 0.000000 11 O 5.368944 1.410567 2.355796 2.355796 1.410567 12 O 5.067855 3.405467 3.506685 2.507515 1.217604 13 O 6.053643 1.217604 2.507515 3.506685 3.405467 14 C 3.496062 3.651743 3.536861 3.233063 3.142203 15 C 3.996850 3.142198 3.233061 3.536868 3.651758 16 H 4.191437 3.319981 3.485944 3.014332 2.421216 17 H 4.071962 4.698750 4.659299 4.320812 4.118489 18 H 4.703886 4.118488 4.320810 4.659306 4.698767 19 H 4.812615 2.421217 3.014337 3.485960 3.320007 20 H 2.499302 4.827948 4.158977 3.243708 3.450322 21 H 2.818675 3.379400 2.217482 1.090396 2.268252 22 H 3.840176 2.268252 1.090396 2.217482 3.379400 23 H 4.313690 3.450319 3.243699 4.158973 4.827953 11 12 13 14 15 11 O 0.000000 12 O 2.241426 0.000000 13 O 2.241426 4.446723 0.000000 14 C 3.431258 3.555235 4.405361 0.000000 15 C 3.431265 4.405384 3.555220 1.521945 0.000000 16 H 2.694936 2.633761 4.126023 1.126157 2.172743 17 H 4.384502 4.314862 5.349763 1.126390 2.166126 18 H 4.384515 5.349790 4.314851 2.166126 1.126390 19 H 2.694955 4.126056 2.633746 2.172743 1.126157 20 H 4.457914 3.502500 5.878957 2.192420 3.526662 21 H 3.383634 2.929925 4.566437 3.616357 4.156546 22 H 3.383634 4.566437 2.929925 4.156539 3.616349 23 H 4.457920 5.878967 3.502493 3.526662 2.192420 16 17 18 19 20 16 H 0.000000 17 H 1.798282 0.000000 18 H 2.887301 2.249325 0.000000 19 H 2.268534 2.887295 1.798282 0.000000 20 H 2.493608 2.525594 4.201921 4.194275 0.000000 21 H 3.541632 4.607763 5.238038 4.336103 2.933122 22 H 4.336086 5.238032 4.607754 3.541629 4.736601 23 H 4.194269 4.201927 2.525597 2.493605 5.013740 21 22 23 21 H 0.000000 22 H 2.758860 0.000000 23 H 4.736594 2.933104 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1531403 0.7985727 0.6379004 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7399799089 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000283 0.000000 0.000148 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.830812578823E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.61D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=8.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.63D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.30D-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 -0.000485049 0.000044029 0.000386172 2 6 -0.000485041 -0.000044039 0.000386162 3 6 -0.003448163 -0.000145192 0.002104680 4 6 -0.003448178 0.000145189 0.002104690 5 1 0.000030406 -0.000004683 -0.000011223 6 1 0.000030407 0.000004682 -0.000011225 7 6 0.001647734 0.000000581 -0.001039077 8 6 0.003471529 -0.000017582 -0.002774264 9 6 0.003471571 0.000017603 -0.002774309 10 6 0.001647742 -0.000000579 -0.001039087 11 8 0.000763036 -0.000000003 -0.000059145 12 8 0.000798324 0.000046974 -0.000099111 13 8 0.000798400 -0.000046973 -0.000099187 14 6 -0.002056214 -0.000012029 0.001320886 15 6 -0.002056225 0.000012020 0.001320901 16 1 -0.000163585 0.000024218 -0.000077202 17 1 -0.000005993 -0.000006503 0.000179589 18 1 -0.000005995 0.000006503 0.000179592 19 1 -0.000163585 -0.000024220 -0.000077198 20 1 -0.000490583 0.000014056 0.000303030 21 1 0.000320029 0.000003565 -0.000263858 22 1 0.000320018 -0.000003562 -0.000263848 23 1 -0.000490585 -0.000014055 0.000303032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471571 RMS 0.001176547 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 = 0.000000107 at pt 69 Maximum DWI gradient std dev = 0.004623037 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.03987 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370131 0.723899 -0.641632 2 6 0 -2.370127 -0.723924 -0.641620 3 6 0 -1.734301 -1.407544 0.325231 4 6 0 -1.734311 1.407539 0.325210 5 1 0 -2.879905 1.232584 -1.473315 6 1 0 -2.879899 -1.232624 -1.473294 7 6 0 1.461586 1.137288 -0.294076 8 6 0 0.490069 0.675549 -1.333149 9 6 0 0.490074 -0.675556 -1.333146 10 6 0 1.461595 -1.137285 -0.294073 11 8 0 2.031387 0.000005 0.315458 12 8 0 1.831592 -2.223269 0.113605 13 8 0 1.831572 2.223276 0.113602 14 6 0 -1.108742 -0.760953 1.504041 15 6 0 -1.108751 0.760971 1.504032 16 1 0 -0.050839 -1.133409 1.607998 17 1 0 -1.656825 -1.125211 2.417997 18 1 0 -1.656846 1.125233 2.417979 19 1 0 -0.050855 1.133442 1.607992 20 1 0 -1.679338 -2.507953 0.309047 21 1 0 -0.087025 -1.379217 -1.933819 22 1 0 -0.087034 1.379204 -1.933825 23 1 0 -1.679354 2.507948 0.309009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447823 0.000000 3 C 2.425316 1.344028 0.000000 4 C 1.344028 2.425316 2.815084 0.000000 5 H 1.100148 2.186209 3.393737 2.139552 0.000000 6 H 2.186209 1.100148 2.139552 3.393737 2.465208 7 C 3.869592 4.273982 4.131998 3.266544 4.499803 8 C 2.943005 3.258444 3.469485 2.869465 3.418575 9 C 3.258442 2.943008 2.869471 3.469484 3.875229 10 C 4.273983 3.869593 3.266547 4.132004 5.084831 11 O 4.562171 4.562170 4.020161 4.020165 5.370265 12 O 5.187549 4.524693 3.664122 5.093448 6.054703 13 O 4.524690 5.187545 5.093437 3.664114 5.069299 14 C 2.898241 2.489242 1.482902 2.546241 3.996981 15 C 2.489242 2.898241 2.546241 1.482902 3.496283 16 H 3.726868 3.256924 2.134171 3.306969 4.805832 17 H 3.645455 3.167189 2.113146 3.286425 4.711415 18 H 3.167185 3.645448 3.286420 2.113145 4.080388 19 H 3.256927 3.726873 3.306974 2.134171 4.184233 20 H 3.438875 2.136287 1.101900 3.915912 4.313907 21 H 3.362354 2.704024 2.796003 3.947502 3.851460 22 H 2.704020 3.362359 3.947505 2.795990 2.834378 23 H 2.136287 3.438875 3.915912 1.101900 2.498911 6 7 8 9 10 6 H 0.000000 7 C 5.084834 0.000000 8 C 3.875236 1.495567 0.000000 9 C 3.418579 2.304324 1.351106 0.000000 10 C 4.499803 2.274573 2.304324 1.495567 0.000000 11 O 5.370264 1.410538 2.355828 2.355828 1.410538 12 O 5.069297 3.405356 3.506555 2.507623 1.217564 13 O 6.054705 1.217564 2.507624 3.506555 3.405356 14 C 3.496284 3.666487 3.559407 3.257781 3.159347 15 C 3.996981 3.159342 3.257778 3.559414 3.666502 16 H 4.184230 3.325865 3.495033 3.025317 2.430092 17 H 4.080392 4.711552 4.682199 4.345393 4.132797 18 H 4.711407 4.132796 4.345391 4.682205 4.711570 19 H 4.805838 2.430093 3.025322 3.495050 3.325892 20 H 2.498911 4.849427 4.187818 3.280370 3.479647 21 H 2.834382 3.379312 2.217185 1.090408 2.268374 22 H 3.851472 2.268374 1.090408 2.217185 3.379312 23 H 4.313907 3.479644 3.280360 4.187815 4.849432 11 12 13 14 15 11 O 0.000000 12 O 2.241341 0.000000 13 O 2.241341 4.446545 0.000000 14 C 3.442701 3.566124 4.414113 0.000000 15 C 3.442709 4.414135 3.566109 1.521924 0.000000 16 H 2.700176 2.639043 4.128442 1.126360 2.172248 17 H 4.392002 4.322615 5.356446 1.126230 2.166425 18 H 4.392015 5.356473 4.322605 2.166425 1.126230 19 H 2.700195 4.128475 2.639029 2.172248 1.126360 20 H 4.478769 3.527870 5.894847 2.192168 3.526956 21 H 3.383662 2.930096 4.566279 3.639374 4.176500 22 H 3.383662 4.566279 2.930096 4.176492 3.639365 23 H 4.478774 5.894857 3.527864 3.526956 2.192168 16 17 18 19 20 16 H 0.000000 17 H 1.798709 0.000000 18 H 2.887350 2.250444 0.000000 19 H 2.266851 2.887345 1.798709 0.000000 20 H 2.495726 2.521934 4.200969 4.195113 0.000000 21 H 3.550521 4.633260 5.260680 4.342717 2.973206 22 H 4.342700 5.260674 4.633250 3.550517 4.761922 23 H 4.195107 4.200975 2.521937 2.495724 5.015902 21 22 23 21 H 0.000000 22 H 2.758422 0.000000 23 H 4.761916 2.973188 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501161 0.7929159 0.6351634 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1661902613 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000283 0.000000 0.000138 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) = -0.838462483837E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=4.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-07 Max=8.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.63D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.27D-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 -0.000549448 0.000036799 0.000423235 2 6 -0.000549444 -0.000036807 0.000423228 3 6 -0.003137399 -0.000107089 0.001898581 4 6 -0.003137411 0.000107084 0.001898589 5 1 0.000018002 -0.000004104 -0.000002949 6 1 0.000018003 0.000004104 -0.000002951 7 6 0.001531695 -0.000000019 -0.000950734 8 6 0.003260924 -0.000012347 -0.002567594 9 6 0.003260961 0.000012365 -0.002567633 10 6 0.001531702 0.000000022 -0.000950741 11 8 0.000732410 -0.000000002 -0.000075047 12 8 0.000789597 0.000046703 -0.000125916 13 8 0.000789665 -0.000046703 -0.000125982 14 6 -0.001975713 -0.000010438 0.001247905 15 6 -0.001975723 0.000010430 0.001247917 16 1 -0.000159460 0.000021415 -0.000056958 17 1 -0.000023390 -0.000006338 0.000161862 18 1 -0.000023393 0.000006339 0.000161864 19 1 -0.000159459 -0.000021416 -0.000056955 20 1 -0.000436819 0.000016050 0.000266938 21 1 0.000315766 0.000003070 -0.000256804 22 1 0.000315756 -0.000003067 -0.000256795 23 1 -0.000436821 -0.000016049 0.000266940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260961 RMS 0.001093803 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 = 0.000000091 at pt 69 Maximum DWI gradient std dev = 0.004388354 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30516 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372750 0.723970 -0.639846 2 6 0 -2.372746 -0.723994 -0.639835 3 6 0 -1.747308 -1.407946 0.333229 4 6 0 -1.747318 1.407941 0.333207 5 1 0 -2.879467 1.232446 -1.473518 6 1 0 -2.879462 -1.232487 -1.473498 7 6 0 1.468032 1.137260 -0.298033 8 6 0 0.503869 0.675429 -1.344044 9 6 0 0.503874 -0.675436 -1.344042 10 6 0 1.468041 -1.137256 -0.298031 11 8 0 2.033762 0.000005 0.315259 12 8 0 1.834175 -2.223173 0.113184 13 8 0 1.834156 2.223181 0.113180 14 6 0 -1.117196 -0.760945 1.509299 15 6 0 -1.117206 0.760962 1.509290 16 1 0 -0.058070 -1.132608 1.605482 17 1 0 -1.658880 -1.125758 2.426652 18 1 0 -1.658902 1.125779 2.426635 19 1 0 -0.058086 1.132640 1.605477 20 1 0 -1.700588 -2.508793 0.322135 21 1 0 -0.071131 -1.379035 -1.946807 22 1 0 -0.071140 1.379023 -1.946812 23 1 0 -1.700605 2.508788 0.322096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447964 0.000000 3 C 2.425514 1.343806 0.000000 4 C 1.343806 2.425514 2.815887 0.000000 5 H 1.100145 2.186196 3.393787 2.139350 0.000000 6 H 2.186196 1.100145 2.139350 3.393787 2.464933 7 C 3.878048 4.281667 4.149094 3.287889 4.504617 8 C 2.961957 3.275547 3.495926 2.901308 3.431326 9 C 3.275544 2.961960 2.901315 3.495925 3.886358 10 C 4.281668 3.878049 3.287892 4.149100 5.089017 11 O 4.566585 4.566584 4.034741 4.034745 5.372007 12 O 5.191428 4.529101 3.679679 5.104948 6.056183 13 O 4.529099 5.191425 5.104937 3.679671 5.071234 14 C 2.898312 2.489286 1.482833 2.546431 3.997050 15 C 2.489286 2.898312 2.546431 1.482833 3.496428 16 H 3.721038 3.250559 2.132596 3.305545 4.799376 17 H 3.651646 3.174014 2.114207 3.287851 4.718293 18 H 3.174009 3.651639 3.287845 2.114207 4.088074 19 H 3.250563 3.721043 3.305550 2.132596 4.177363 20 H 3.439181 2.136045 1.101894 3.917029 4.314047 21 H 3.380566 2.726662 2.830012 3.971814 3.864012 22 H 2.726657 3.380570 3.971815 2.829999 2.851700 23 H 2.136045 3.439181 3.917029 1.101894 2.498599 6 7 8 9 10 6 H 0.000000 7 C 5.089019 0.000000 8 C 3.886364 1.495673 0.000000 9 C 3.431330 2.304257 1.350865 0.000000 10 C 4.504617 2.274516 2.304257 1.495673 0.000000 11 O 5.372006 1.410506 2.355856 2.355856 1.410506 12 O 5.071232 3.405242 3.506440 2.507728 1.217525 13 O 6.056185 1.217525 2.507728 3.506440 3.405242 14 C 3.496428 3.681445 3.582260 3.282793 3.176713 15 C 3.997050 3.176708 3.282791 3.582267 3.681460 16 H 4.177361 3.332365 3.504922 3.037183 2.439754 17 H 4.088078 4.724695 4.705306 4.370175 4.147489 18 H 4.718285 4.147489 4.370173 4.705313 4.724712 19 H 4.799382 2.439756 3.037187 3.504939 3.332392 20 H 2.498599 4.870161 4.216047 3.316172 3.507981 21 H 2.851704 3.379234 2.216929 1.090417 2.268474 22 H 3.864023 2.268474 1.090417 2.216929 3.379234 23 H 4.314047 3.507978 3.316162 4.216044 4.870166 11 12 13 14 15 11 O 0.000000 12 O 2.241247 0.000000 13 O 2.241247 4.446354 0.000000 14 C 3.454462 3.577407 4.423192 0.000000 15 C 3.454470 4.423214 3.577393 1.521907 0.000000 16 H 2.706150 2.645162 4.131440 1.126557 2.171780 17 H 4.400105 4.331038 5.363659 1.126076 2.166720 18 H 4.400118 5.363686 4.331029 2.166720 1.126076 19 H 2.706169 4.131473 2.645148 2.171780 1.126557 20 H 4.498831 3.552435 5.910131 2.191958 3.527176 21 H 3.383677 2.930243 4.566139 3.663462 4.197436 22 H 3.383677 4.566139 2.930243 4.197427 3.663453 23 H 4.498837 5.910142 3.552429 3.527176 2.191958 16 17 18 19 20 16 H 0.000000 17 H 1.799155 0.000000 18 H 2.887432 2.251537 0.000000 19 H 2.265247 2.887426 1.799155 0.000000 20 H 2.497746 2.518635 4.200092 4.195809 0.000000 21 H 3.560850 4.659640 5.284137 4.350563 3.013234 22 H 4.350546 5.284130 4.659630 3.560847 4.787309 23 H 4.195803 4.200098 2.518638 2.497743 5.017581 21 22 23 21 H 0.000000 22 H 2.758058 0.000000 23 H 4.787304 3.013215 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1471757 0.7872135 0.6323639 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.5887528958 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000282 0.000000 0.000128 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) = -0.845569256687E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.46D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.98D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.24D-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 -0.000613610 0.000030210 0.000455747 2 6 -0.000613609 -0.000030217 0.000455742 3 6 -0.002851485 -0.000077439 0.001711105 4 6 -0.002851495 0.000077434 0.001711111 5 1 0.000005507 -0.000003575 0.000004717 6 1 0.000005508 0.000003574 0.000004716 7 6 0.001425358 -0.000000776 -0.000871044 8 6 0.003071950 -0.000008091 -0.002384082 9 6 0.003071982 0.000008108 -0.002384115 10 6 0.001425364 0.000000778 -0.000871051 11 8 0.000687781 -0.000000001 -0.000073173 12 8 0.000771073 0.000044891 -0.000144265 13 8 0.000771133 -0.000044889 -0.000144322 14 6 -0.001884534 -0.000008912 0.001172195 15 6 -0.001884543 0.000008905 0.001172206 16 1 -0.000153817 0.000018777 -0.000039774 17 1 -0.000037047 -0.000006044 0.000145813 18 1 -0.000037049 0.000006044 0.000145815 19 1 -0.000153816 -0.000018778 -0.000039772 20 1 -0.000387733 0.000016530 0.000234412 21 1 0.000310412 0.000002871 -0.000248201 22 1 0.000310403 -0.000002869 -0.000248194 23 1 -0.000387734 -0.000016530 0.000234414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071982 RMS 0.001018033 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 = 0.000000079 at pt 69 Maximum DWI gradient std dev = 0.004115530 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.57045 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375851 0.724026 -0.637768 2 6 0 -2.375847 -0.724051 -0.637756 3 6 0 -1.760011 -1.408259 0.340973 4 6 0 -1.760021 1.408254 0.340952 5 1 0 -2.879678 1.232320 -1.473295 6 1 0 -2.879673 -1.232361 -1.473275 7 6 0 1.474489 1.137231 -0.301928 8 6 0 0.517861 0.675323 -1.354940 9 6 0 0.517866 -0.675330 -1.354938 10 6 0 1.474498 -1.137228 -0.301925 11 8 0 2.036138 0.000005 0.315079 12 8 0 1.836871 -2.223076 0.112679 13 8 0 1.836852 2.223083 0.112675 14 6 0 -1.125835 -0.760938 1.514597 15 6 0 -1.125845 0.760955 1.514588 16 1 0 -0.065621 -1.131851 1.603627 17 1 0 -1.661680 -1.126283 2.434984 18 1 0 -1.661702 1.126305 2.434966 19 1 0 -0.065637 1.131883 1.603622 20 1 0 -1.720849 -2.509428 0.334486 21 1 0 -0.054396 -1.378896 -1.960356 22 1 0 -0.054406 1.378883 -1.960360 23 1 0 -1.720866 2.509423 0.334447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448077 0.000000 3 C 2.425661 1.343617 0.000000 4 C 1.343617 2.425661 2.816513 0.000000 5 H 1.100141 2.186174 3.393801 2.139177 0.000000 6 H 2.186174 1.100141 2.139177 3.393801 2.464681 7 C 3.886984 4.289783 4.165913 3.308898 4.509980 8 C 2.981657 3.293349 3.522235 2.932914 3.444928 9 C 3.293346 2.981660 2.932921 3.522234 3.898262 10 C 4.289784 3.886985 3.308902 4.165919 5.093694 11 O 4.571408 4.571407 4.049028 4.049032 5.374210 12 O 5.195730 4.534007 3.695079 5.116278 6.058128 13 O 4.534005 5.195727 5.116267 3.695072 5.073714 14 C 2.898333 2.489280 1.482767 2.546572 3.997067 15 C 2.489280 2.898333 2.546572 1.482767 3.496507 16 H 3.715547 3.244571 2.131116 3.304160 4.793295 17 H 3.657252 3.180182 2.115197 3.289152 4.724529 18 H 3.180178 3.657245 3.289146 2.115197 4.095023 19 H 3.244575 3.715553 3.304165 2.131116 4.170892 20 H 3.439409 2.135849 1.101884 3.917883 4.314121 21 H 3.400099 2.750859 2.864629 3.996671 3.877873 22 H 2.750854 3.400103 3.996672 2.864616 2.870693 23 H 2.135849 3.439409 3.917883 1.101884 2.498354 6 7 8 9 10 6 H 0.000000 7 C 5.093696 0.000000 8 C 3.898269 1.495771 0.000000 9 C 3.444932 2.304199 1.350653 0.000000 10 C 4.509980 2.274458 2.304199 1.495771 0.000000 11 O 5.374209 1.410471 2.355882 2.355882 1.410471 12 O 5.073712 3.405125 3.506338 2.507826 1.217488 13 O 6.058130 1.217488 2.507826 3.506338 3.405126 14 C 3.496508 3.696552 3.605389 3.308068 3.194226 15 C 3.997067 3.194221 3.308065 3.605396 3.696566 16 H 4.170889 3.339433 3.515601 3.049914 2.450128 17 H 4.095027 4.738115 4.728606 4.395144 4.162500 18 H 4.724522 4.162499 4.395142 4.728613 4.738133 19 H 4.793301 2.450130 3.049919 3.515618 3.339459 20 H 2.498354 4.890126 4.243657 3.351106 3.535279 21 H 2.870698 3.379167 2.216714 1.090422 2.268549 22 H 3.877884 2.268549 1.090422 2.216714 3.379167 23 H 4.314121 3.535276 3.351097 4.243653 4.890131 11 12 13 14 15 11 O 0.000000 12 O 2.241151 0.000000 13 O 2.241151 4.446159 0.000000 14 C 3.466403 3.588990 4.432525 0.000000 15 C 3.466411 4.432548 3.588976 1.521893 0.000000 16 H 2.712720 2.652014 4.134964 1.126746 2.171340 17 H 4.408671 4.340037 5.371322 1.125930 2.167006 18 H 4.408684 5.371348 4.340028 2.167007 1.125930 19 H 2.712738 4.134996 2.652000 2.171340 1.126746 20 H 4.518028 3.576111 5.924787 2.191785 3.527333 21 H 3.383681 2.930359 4.566019 3.688516 4.219265 22 H 3.383681 4.566019 2.930359 4.219257 3.688507 23 H 4.518034 5.924797 3.576105 3.527333 2.191785 16 17 18 19 20 16 H 0.000000 17 H 1.799608 0.000000 18 H 2.887536 2.252588 0.000000 19 H 2.263734 2.887530 1.799608 0.000000 20 H 2.499644 2.515688 4.199294 4.196377 0.000000 21 H 3.572553 4.686810 5.308325 4.359595 3.053108 22 H 4.359578 5.308318 4.686800 3.572549 4.812724 23 H 4.196371 4.199300 2.515691 2.499641 5.018851 21 22 23 21 H 0.000000 22 H 2.757779 0.000000 23 H 4.812719 3.053088 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1443188 0.7814792 0.6295073 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.0086746725 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000279 0.000000 0.000118 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) = -0.852180029386E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.39D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.84D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=2.21D-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 -0.000676389 0.000024193 0.000483706 2 6 -0.000676389 -0.000024200 0.000483702 3 6 -0.002588927 -0.000054852 0.001540979 4 6 -0.002588935 0.000054848 0.001540984 5 1 -0.000006953 -0.000003084 0.000011776 6 1 -0.000006954 0.000003084 0.000011775 7 6 0.001327475 -0.000001578 -0.000798859 8 6 0.002902031 -0.000004606 -0.002220491 9 6 0.002902058 0.000004621 -0.002220519 10 6 0.001327481 0.000001581 -0.000798864 11 8 0.000632239 -0.000000001 -0.000058194 12 8 0.000744876 0.000042191 -0.000155124 13 8 0.000744929 -0.000042190 -0.000155173 14 6 -0.001785075 -0.000007495 0.001094638 15 6 -0.001785083 0.000007488 0.001094647 16 1 -0.000146995 0.000016313 -0.000025439 17 1 -0.000047356 -0.000005637 0.000131238 18 1 -0.000047358 0.000005637 0.000131240 19 1 -0.000146995 -0.000016314 -0.000025437 20 1 -0.000343091 0.000015888 0.000205251 21 1 0.000304255 0.000002961 -0.000238547 22 1 0.000304248 -0.000002959 -0.000238541 23 1 -0.000343092 -0.000015888 0.000205252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902058 RMS 0.000948592 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= -0.0000001605 Current lowest Hessian eigenvalue = 0.0000003088 Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 68 Maximum DWI gradient std dev = 0.003823051 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.83573 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379477 0.724071 -0.635386 2 6 0 -2.379473 -0.724095 -0.635375 3 6 0 -1.772391 -1.408497 0.348454 4 6 0 -1.772401 1.408492 0.348433 5 1 0 -2.880625 1.232204 -1.472614 6 1 0 -2.880620 -1.232244 -1.472593 7 6 0 1.480952 1.137201 -0.305757 8 6 0 0.532067 0.675229 -1.365853 9 6 0 0.532072 -0.675235 -1.365851 10 6 0 1.480961 -1.137198 -0.305754 11 8 0 2.038465 0.000005 0.314963 12 8 0 1.839653 -2.222979 0.112108 13 8 0 1.839634 2.222987 0.112104 14 6 0 -1.134591 -0.760933 1.519897 15 6 0 -1.134601 0.760950 1.519888 16 1 0 -0.073415 -1.131144 1.602388 17 1 0 -1.665141 -1.126780 2.442982 18 1 0 -1.665163 1.126801 2.442964 19 1 0 -0.073430 1.131176 1.602383 20 1 0 -1.740081 -2.509893 0.346089 21 1 0 -0.036853 -1.378799 -1.974412 22 1 0 -0.036863 1.378787 -1.974416 23 1 0 -1.740098 2.509888 0.346051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448165 0.000000 3 C 2.425765 1.343456 0.000000 4 C 1.343456 2.425765 2.816989 0.000000 5 H 1.100136 2.186144 3.393784 2.139030 0.000000 6 H 2.186144 1.100136 2.139030 3.393784 2.464448 7 C 3.896440 4.298366 4.182441 3.329545 4.515965 8 C 3.002175 3.311913 3.548421 2.964292 3.459493 9 C 3.311911 3.002179 2.964299 3.548420 3.911039 10 C 4.298367 3.896441 3.329549 4.182447 5.098928 11 O 4.576641 4.576640 4.062957 4.062961 5.376913 12 O 5.200472 4.539429 3.710271 5.127414 6.060583 13 O 4.539426 5.200469 5.127403 3.710263 5.076794 14 C 2.898314 2.489234 1.482703 2.546671 3.997043 15 C 2.489234 2.898314 2.546671 1.482703 3.496534 16 H 3.710442 3.239008 2.129741 3.302834 4.787638 17 H 3.662277 3.185703 2.116109 3.290326 4.730127 18 H 3.185699 3.662271 3.290321 2.116108 4.101245 19 H 3.239012 3.710447 3.302839 2.129741 4.164872 20 H 3.439570 2.135689 1.101872 3.918519 4.314141 21 H 3.420956 2.776603 2.899772 4.022030 3.893094 22 H 2.776598 3.420959 4.022031 2.899758 2.891414 23 H 2.135689 3.439570 3.918519 1.101872 2.498163 6 7 8 9 10 6 H 0.000000 7 C 5.098930 0.000000 8 C 3.911046 1.495863 0.000000 9 C 3.459497 2.304148 1.350464 0.000000 10 C 4.515965 2.274399 2.304148 1.495863 0.000000 11 O 5.376912 1.410436 2.355908 2.355908 1.410436 12 O 5.076792 3.405010 3.506246 2.507916 1.217452 13 O 6.060584 1.217453 2.507916 3.506246 3.405010 14 C 3.496534 3.711737 3.628755 3.333565 3.211805 15 C 3.997043 3.211801 3.333562 3.628763 3.711752 16 H 4.164869 3.347008 3.527045 3.063481 2.461124 17 H 4.101249 4.751745 4.752072 4.420277 4.177753 18 H 4.730119 4.177752 4.420275 4.752079 4.751762 19 H 4.787645 2.461126 3.063485 3.527062 3.347035 20 H 2.498163 4.909303 4.270645 3.385172 3.561504 21 H 2.891420 3.379112 2.216539 1.090424 2.268601 22 H 3.893104 2.268601 1.090424 2.216539 3.379112 23 H 4.314141 3.561500 3.385162 4.270641 4.909308 11 12 13 14 15 11 O 0.000000 12 O 2.241056 0.000000 13 O 2.241056 4.445966 0.000000 14 C 3.478387 3.600775 4.442035 0.000000 15 C 3.478394 4.442057 3.600761 1.521883 0.000000 16 H 2.719742 2.659487 4.138949 1.126923 2.170931 17 H 4.417556 4.349507 5.379347 1.125794 2.167279 18 H 4.417569 5.379374 4.349498 2.167279 1.125794 19 H 2.719761 4.138981 2.659473 2.170931 1.126923 20 H 4.536294 3.598829 5.938793 2.191644 3.527438 21 H 3.383678 2.930440 4.565919 3.714429 4.241899 22 H 3.383678 4.565919 2.930440 4.241890 3.714419 23 H 4.536300 5.938803 3.598823 3.527438 2.191644 16 17 18 19 20 16 H 0.000000 17 H 1.800058 0.000000 18 H 2.887654 2.253581 0.000000 19 H 2.262320 2.887648 1.800058 0.000000 20 H 2.501402 2.513081 4.198576 4.196830 0.000000 21 H 3.585550 4.714679 5.333164 4.369757 3.092747 22 H 4.369739 5.333156 4.714669 3.585546 4.838132 23 H 4.196824 4.198582 2.513084 2.501399 5.019781 21 22 23 21 H 0.000000 22 H 2.757586 0.000000 23 H 4.838127 3.092727 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1415453 0.7757274 0.6265996 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.4270593393 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000275 0.000000 0.000109 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) = -0.858338221537E-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.32D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.71D-08 Max=7.97D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-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 -0.000736537 0.000018731 0.000507167 2 6 -0.000736537 -0.000018737 0.000507164 3 6 -0.002348811 -0.000038065 0.001387230 4 6 -0.002348816 0.000038060 0.001387233 5 1 -0.000019198 -0.000002628 0.000018215 6 1 -0.000019198 0.000002628 0.000018214 7 6 0.001237190 -0.000002388 -0.000733338 8 6 0.002749099 -0.000001702 -0.002074214 9 6 0.002749116 0.000001716 -0.002074232 10 6 0.001237189 0.000002393 -0.000733333 11 8 0.000568705 -0.000000003 -0.000034130 12 8 0.000712815 0.000039082 -0.000159497 13 8 0.000712855 -0.000039082 -0.000159533 14 6 -0.001679756 -0.000006214 0.001016270 15 6 -0.001679763 0.000006208 0.001016278 16 1 -0.000139307 0.000014035 -0.000013763 17 1 -0.000054678 -0.000005144 0.000117991 18 1 -0.000054679 0.000005145 0.000117993 19 1 -0.000139306 -0.000014037 -0.000013762 20 1 -0.000302735 0.000014471 0.000179281 21 1 0.000297546 0.000003310 -0.000228260 22 1 0.000297541 -0.000003307 -0.000228256 23 1 -0.000302735 -0.000014470 0.000179282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749116 RMS 0.000885064 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 = 0.000000064 at pt 68 Maximum DWI gradient std dev = 0.003535981 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 6.10102 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383664 0.724104 -0.632696 2 6 0 -2.383659 -0.724128 -0.632684 3 6 0 -1.784431 -1.408674 0.355661 4 6 0 -1.784441 1.408669 0.355640 5 1 0 -2.882388 1.232097 -1.471447 6 1 0 -2.882382 -1.232137 -1.471426 7 6 0 1.487415 1.137171 -0.309519 8 6 0 0.546504 0.675145 -1.376797 9 6 0 0.546509 -0.675151 -1.376795 10 6 0 1.487425 -1.137167 -0.309517 11 8 0 2.040692 0.000005 0.314953 12 8 0 1.842495 -2.222887 0.111489 13 8 0 1.842476 2.222894 0.111485 14 6 0 -1.143393 -0.760928 1.525159 15 6 0 -1.143403 0.760946 1.525150 16 1 0 -0.081371 -1.130491 1.601708 17 1 0 -1.669166 -1.127242 2.450637 18 1 0 -1.669188 1.127263 2.450620 19 1 0 -0.081387 1.130523 1.601703 20 1 0 -1.758260 -2.510220 0.356946 21 1 0 -0.018536 -1.378745 -1.988923 22 1 0 -0.018546 1.378733 -1.988927 23 1 0 -1.758277 2.510215 0.356907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448233 0.000000 3 C 2.425834 1.343318 0.000000 4 C 1.343318 2.425834 2.817342 0.000000 5 H 1.100130 2.186108 3.393744 2.138904 0.000000 6 H 2.186108 1.100130 2.138904 3.393744 2.464234 7 C 3.906446 4.307446 4.198663 3.349805 4.522639 8 C 3.023569 3.331295 3.574489 2.995447 3.475120 9 C 3.331293 3.023572 2.995454 3.574488 3.924779 10 C 4.307447 3.906447 3.349809 4.198669 5.104778 11 O 4.582279 4.582277 4.076469 4.076473 5.380148 12 O 5.205668 4.545377 3.725205 5.138333 6.063589 13 O 4.545375 5.205665 5.138323 3.725198 5.080521 14 C 2.898263 2.489157 1.482643 2.546737 3.996986 15 C 2.489157 2.898263 2.546737 1.482643 3.496519 16 H 3.705757 3.233909 2.128481 3.301585 4.782447 17 H 3.666733 3.190591 2.116935 3.291374 4.735095 18 H 3.190587 3.666726 3.291368 2.116935 4.106757 19 H 3.233913 3.705763 3.301591 2.128481 4.159348 20 H 3.439676 2.135559 1.101858 3.918976 4.314118 21 H 3.443131 2.803875 2.935363 4.047848 3.909722 22 H 2.803869 3.443135 4.047849 2.935349 2.913911 23 H 2.135559 3.439676 3.918976 1.101858 2.498017 6 7 8 9 10 6 H 0.000000 7 C 5.104780 0.000000 8 C 3.924786 1.495949 0.000000 9 C 3.475124 2.304104 1.350296 0.000000 10 C 4.522639 2.274338 2.304104 1.495949 0.000000 11 O 5.380147 1.410400 2.355935 2.355935 1.410400 12 O 5.080519 3.404896 3.506162 2.507998 1.217419 13 O 6.063591 1.217419 2.507998 3.506162 3.404896 14 C 3.496519 3.726926 3.652316 3.359236 3.229364 15 C 3.996986 3.229360 3.359233 3.652323 3.726941 16 H 4.159345 3.355022 3.539215 3.077832 2.472639 17 H 4.106760 4.765504 4.775672 4.445542 4.193163 18 H 4.735088 4.193162 4.445540 4.775680 4.765522 19 H 4.782454 2.472641 3.077837 3.539232 3.355048 20 H 2.498017 4.927682 4.297017 3.418376 3.586630 21 H 2.913917 3.379071 2.216401 1.090423 2.268630 22 H 3.909732 2.268630 1.090423 2.216401 3.379071 23 H 4.314118 3.586627 3.418366 4.297013 4.927687 11 12 13 14 15 11 O 0.000000 12 O 2.240966 0.000000 13 O 2.240966 4.445781 0.000000 14 C 3.490274 3.612660 4.451638 0.000000 15 C 3.490282 4.451660 3.612646 1.521874 0.000000 16 H 2.727070 2.667460 4.143326 1.127088 2.170554 17 H 4.426610 4.359336 5.387640 1.125670 2.167534 18 H 4.426623 5.387667 4.359328 2.167534 1.125670 19 H 2.727089 4.143358 2.667446 2.170554 1.127088 20 H 4.553573 3.620531 5.952136 2.191530 3.527503 21 H 3.383669 2.930485 4.565839 3.741093 4.265245 22 H 3.383669 4.565839 2.930485 4.265235 3.741083 23 H 4.553579 5.952146 3.620525 3.527503 2.191530 16 17 18 19 20 16 H 0.000000 17 H 1.800495 0.000000 18 H 2.887779 2.254504 0.000000 19 H 2.261014 2.887773 1.800495 0.000000 20 H 2.503007 2.510799 4.197939 4.197182 0.000000 21 H 3.599752 4.743156 5.358570 4.380979 3.132088 22 H 4.380960 5.358562 4.743146 3.599747 4.863504 23 H 4.197176 4.197945 2.510802 2.503004 5.020435 21 22 23 21 H 0.000000 22 H 2.757478 0.000000 23 H 4.863499 3.132068 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1388554 0.7699726 0.6236476 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8451302581 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000270 0.000000 0.000099 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) = -0.864084654728E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-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 -0.000792774 0.000013855 0.000526279 2 6 -0.000792775 -0.000013862 0.000526277 3 6 -0.002130548 -0.000025923 0.001249023 4 6 -0.002130551 0.000025918 0.001249026 5 1 -0.000030992 -0.000002206 0.000024011 6 1 -0.000030993 0.000002206 0.000024011 7 6 0.001153807 -0.000003162 -0.000673820 8 6 0.002611433 0.000000734 -0.001943115 9 6 0.002611451 -0.000000721 -0.001943131 10 6 0.001153808 0.000003164 -0.000673823 11 8 0.000499947 -0.000000001 -0.000004383 12 8 0.000676440 0.000035913 -0.000158428 13 8 0.000676475 -0.000035912 -0.000158460 14 6 -0.001570955 -0.000005088 0.000938200 15 6 -0.001570961 0.000005083 0.000938206 16 1 -0.000131039 0.000011961 -0.000004571 17 1 -0.000059345 -0.000004593 0.000105978 18 1 -0.000059347 0.000004593 0.000105979 19 1 -0.000131039 -0.000011961 -0.000004570 20 1 -0.000266532 0.000012591 0.000156331 21 1 0.000290513 0.000003883 -0.000217676 22 1 0.000290509 -0.000003881 -0.000217673 23 1 -0.000266533 -0.000012591 0.000156331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611451 RMS 0.000827157 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 = 0.000000059 at pt 68 Maximum DWI gradient std dev = 0.003288594 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 6.36630 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388437 0.724129 -0.629696 2 6 0 -2.388433 -0.724153 -0.629684 3 6 0 -1.796120 -1.408801 0.362591 4 6 0 -1.796130 1.408796 0.362570 5 1 0 -2.885033 1.231998 -1.469774 6 1 0 -2.885027 -1.232039 -1.469754 7 6 0 1.493870 1.137140 -0.313211 8 6 0 0.561186 0.675070 -1.387779 9 6 0 0.561191 -0.675076 -1.387777 10 6 0 1.493879 -1.137137 -0.313208 11 8 0 2.042772 0.000005 0.315085 12 8 0 1.845367 -2.222800 0.110843 13 8 0 1.845349 2.222808 0.110838 14 6 0 -1.152172 -0.760925 1.530343 15 6 0 -1.152182 0.760942 1.530334 16 1 0 -0.089411 -1.129896 1.601517 17 1 0 -1.673649 -1.127663 2.457944 18 1 0 -1.673672 1.127684 2.457927 19 1 0 -0.089427 1.129928 1.601512 20 1 0 -1.775378 -2.510439 0.367065 21 1 0 0.000519 -1.378729 -2.003841 22 1 0 0.000509 1.378717 -2.003845 23 1 0 -1.775395 2.510434 0.367026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448282 0.000000 3 C 2.425873 1.343200 0.000000 4 C 1.343200 2.425873 2.817597 0.000000 5 H 1.100123 2.186067 3.393687 2.138797 0.000000 6 H 2.186067 1.100123 2.138797 3.393687 2.464037 7 C 3.917020 4.317041 4.214565 3.369655 4.530058 8 C 3.045878 3.351534 3.600445 3.026386 3.491893 9 C 3.351532 3.045881 3.026393 3.600444 3.939557 10 C 4.317042 3.917021 3.369659 4.214571 5.111293 11 O 4.588309 4.588308 4.089509 4.089513 5.383938 12 O 5.211323 4.551855 3.739840 5.149016 6.067180 13 O 4.551853 5.211320 5.149005 3.739833 5.084933 14 C 2.898190 2.489058 1.482585 2.546776 3.996906 15 C 2.489058 2.898190 2.546776 1.482585 3.496472 16 H 3.701518 3.229301 2.127341 3.300430 4.777748 17 H 3.670637 3.194869 2.117674 3.292297 4.739454 18 H 3.194865 3.670630 3.292292 2.117674 4.111583 19 H 3.229304 3.701524 3.300435 2.127341 4.154351 20 H 3.439739 2.135454 1.101842 3.919293 4.314064 21 H 3.466612 2.832643 2.971333 4.074082 3.927790 22 H 2.832637 3.466615 4.074083 2.971318 2.938215 23 H 2.135454 3.439738 3.919293 1.101842 2.497905 6 7 8 9 10 6 H 0.000000 7 C 5.111295 0.000000 8 C 3.939564 1.496030 0.000000 9 C 3.491897 2.304064 1.350146 0.000000 10 C 4.530058 2.274276 2.304064 1.496030 0.000000 11 O 5.383938 1.410364 2.355962 2.355962 1.410364 12 O 5.084931 3.404786 3.506086 2.508071 1.217386 13 O 6.067181 1.217386 2.508071 3.506086 3.404786 14 C 3.496472 3.742042 3.676019 3.385028 3.246814 15 C 3.996906 3.246810 3.385024 3.676027 3.742057 16 H 4.154348 3.363393 3.552051 3.092899 2.484559 17 H 4.111587 4.779311 4.799367 4.470897 4.208636 18 H 4.739446 4.208636 4.470895 4.799375 4.779329 19 H 4.777755 2.484561 3.092904 3.552069 3.363419 20 H 2.497905 4.945259 4.322785 3.450737 3.610647 21 H 2.938222 3.379042 2.216296 1.090419 2.268640 22 H 3.927801 2.268640 1.090419 2.216296 3.379042 23 H 4.314064 3.610644 3.450726 4.322782 4.945265 11 12 13 14 15 11 O 0.000000 12 O 2.240881 0.000000 13 O 2.240881 4.445608 0.000000 14 C 3.501933 3.624542 4.461254 0.000000 15 C 3.501941 4.461275 3.624529 1.521867 0.000000 16 H 2.734555 2.675802 4.148016 1.127238 2.170211 17 H 4.435682 4.369404 5.396101 1.125557 2.167768 18 H 4.435695 5.396127 4.369396 2.167768 1.125557 19 H 2.734574 4.148049 2.675789 2.170211 1.127238 20 H 4.569825 3.641179 5.964808 2.191439 3.527535 21 H 3.383655 2.930496 4.565778 3.768400 4.289209 22 H 3.383655 4.565778 2.930496 4.289199 3.768390 23 H 4.569831 5.964818 3.641173 3.527535 2.191439 16 17 18 19 20 16 H 0.000000 17 H 1.800912 0.000000 18 H 2.887904 2.255347 0.000000 19 H 2.259823 2.887898 1.800912 0.000000 20 H 2.504447 2.508824 4.197379 4.197447 0.000000 21 H 3.615053 4.772149 5.384459 4.393178 3.171084 22 H 4.393160 5.384450 4.772138 3.615049 4.888816 23 H 4.197441 4.197385 2.508827 2.504444 5.020873 21 22 23 21 H 0.000000 22 H 2.757446 0.000000 23 H 4.888811 3.171064 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1362495 0.7642301 0.6206592 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2642328432 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000262 0.000000 0.000090 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) = -0.869458057216E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.20D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.48D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-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 -0.000843896 0.000009611 0.000541259 2 6 -0.000843899 -0.000009616 0.000541259 3 6 -0.001933581 -0.000017392 0.001125526 4 6 -0.001933584 0.000017388 0.001125528 5 1 -0.000042126 -0.000001820 0.000029174 6 1 -0.000042126 0.000001820 0.000029174 7 6 0.001076871 -0.000003890 -0.000619856 8 6 0.002487542 0.000002807 -0.001825391 9 6 0.002487556 -0.000002796 -0.001825403 10 6 0.001076875 0.000003892 -0.000619857 11 8 0.000428389 -0.000000001 0.000028217 12 8 0.000637033 0.000032912 -0.000152941 13 8 0.000637065 -0.000032911 -0.000152968 14 6 -0.001460879 -0.000004135 0.000861500 15 6 -0.001460883 0.000004130 0.000861506 16 1 -0.000122450 0.000010104 0.000002334 17 1 -0.000061694 -0.000004011 0.000095114 18 1 -0.000061696 0.000004011 0.000095115 19 1 -0.000122450 -0.000010104 0.000002335 20 1 -0.000234367 0.000010515 0.000136234 21 1 0.000283335 0.000004634 -0.000207048 22 1 0.000283331 -0.000004632 -0.000207046 23 1 -0.000234368 -0.000010516 0.000136234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002487556 RMS 0.000774618 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 = 0.000000055 at pt 68 Maximum DWI gradient std dev = 0.003120986 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 6.63159 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393812 0.724145 -0.626390 2 6 0 -2.393807 -0.724170 -0.626379 3 6 0 -1.807451 -1.408890 0.369242 4 6 0 -1.807462 1.408885 0.369221 5 1 0 -2.888609 1.231908 -1.467586 6 1 0 -2.888603 -1.231948 -1.467565 7 6 0 1.500305 1.137109 -0.316829 8 6 0 0.576119 0.675002 -1.398804 9 6 0 0.576124 -0.675008 -1.398803 10 6 0 1.500315 -1.137106 -0.316827 11 8 0 2.044664 0.000005 0.315385 12 8 0 1.848244 -2.222720 0.110187 13 8 0 1.848226 2.222727 0.110182 14 6 0 -1.160858 -0.760922 1.535412 15 6 0 -1.160868 0.760939 1.535403 16 1 0 -0.097456 -1.129359 1.601732 17 1 0 -1.678476 -1.128040 2.464901 18 1 0 -1.678498 1.128062 2.464884 19 1 0 -0.097471 1.129390 1.601727 20 1 0 -1.791446 -2.510576 0.376469 21 1 0 0.020275 -1.378747 -2.019115 22 1 0 0.020265 1.378735 -2.019119 23 1 0 -1.791463 2.510571 0.376430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448315 0.000000 3 C 2.425890 1.343099 0.000000 4 C 1.343099 2.425890 2.817775 0.000000 5 H 1.100116 2.186023 3.393619 2.138705 0.000000 6 H 2.186023 1.100116 2.138705 3.393619 2.463856 7 C 3.928169 4.327158 4.230137 3.389078 4.538259 8 C 3.069124 3.372652 3.626293 3.057115 3.509873 9 C 3.372650 3.069128 3.057122 3.626292 3.955431 10 C 4.327159 3.928171 3.389081 4.230143 5.118507 11 O 4.594713 4.594712 4.102033 4.102038 5.388297 12 O 5.217433 4.558858 3.754137 5.159442 6.071375 13 O 4.558856 5.217429 5.159432 3.754130 5.090057 14 C 2.898101 2.488946 1.482531 2.546794 3.996810 15 C 2.488946 2.898101 2.546794 1.482531 3.496404 16 H 3.697737 3.225195 2.126324 3.299376 4.773554 17 H 3.674014 3.198566 2.118325 3.293100 4.743230 18 H 3.198562 3.674008 3.293094 2.118324 4.115758 19 H 3.225199 3.697743 3.299382 2.126324 4.149896 20 H 3.439767 2.135366 1.101826 3.919501 4.313987 21 H 3.491369 2.862862 3.007614 4.100691 3.947317 22 H 2.862856 3.491372 4.100691 3.007600 2.964337 23 H 2.135366 3.439767 3.919501 1.101826 2.497820 6 7 8 9 10 6 H 0.000000 7 C 5.118510 0.000000 8 C 3.955437 1.496107 0.000000 9 C 3.509878 2.304029 1.350010 0.000000 10 C 4.538259 2.274215 2.304029 1.496107 0.000000 11 O 5.388297 1.410329 2.355991 2.355991 1.410329 12 O 5.090055 3.404682 3.506016 2.508137 1.217356 13 O 6.071377 1.217356 2.508137 3.506016 3.404682 14 C 3.496404 3.757008 3.699810 3.410880 3.264068 15 C 3.996810 3.264064 3.410877 3.699817 3.757023 16 H 4.149893 3.372031 3.565478 3.108593 2.496757 17 H 4.115762 4.793076 4.823109 4.496295 4.224074 18 H 4.743222 4.224074 4.496292 4.823117 4.793094 19 H 4.773562 2.496759 3.108598 3.565496 3.372057 20 H 2.497820 4.962045 4.347972 3.482281 3.633561 21 H 2.964344 3.379024 2.216220 1.090414 2.268633 22 H 3.947327 2.268633 1.090414 2.216220 3.379024 23 H 4.313987 3.633558 3.482271 4.347969 4.962051 11 12 13 14 15 11 O 0.000000 12 O 2.240802 0.000000 13 O 2.240802 4.445448 0.000000 14 C 3.513239 3.636319 4.470797 0.000000 15 C 3.513246 4.470819 3.636306 1.521862 0.000000 16 H 2.742048 2.684380 4.152936 1.127372 2.169901 17 H 4.444623 4.379585 5.404625 1.125457 2.167978 18 H 4.444637 5.404651 4.379577 2.167978 1.125457 19 H 2.742067 4.152969 2.684367 2.169901 1.127372 20 H 4.585028 3.660753 5.976812 2.191365 3.527544 21 H 3.383637 2.930476 4.565734 3.796241 4.313694 22 H 3.383637 4.565734 2.930476 4.313684 3.796231 23 H 4.585034 5.976822 3.660748 3.527544 2.191365 16 17 18 19 20 16 H 0.000000 17 H 1.801302 0.000000 18 H 2.888023 2.256102 0.000000 19 H 2.258749 2.888017 1.801302 0.000000 20 H 2.505720 2.507133 4.196894 4.197638 0.000000 21 H 3.631334 4.801564 5.410746 4.406259 3.209703 22 H 4.406240 5.410737 4.801553 3.631330 4.914049 23 H 4.197632 4.196900 2.507136 2.505717 5.021147 21 22 23 21 H 0.000000 22 H 2.757482 0.000000 23 H 4.914044 3.209683 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1337282 0.7585153 0.6176432 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.6858108902 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000253 0.000000 0.000080 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) = -0.874495078378E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.97D-06 Max=2.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.15D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.37D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.61D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-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 -0.000888876 0.000006037 0.000552415 2 6 -0.000888880 -0.000006041 0.000552415 3 6 -0.001757226 -0.000011572 0.001015842 4 6 -0.001757228 0.000011569 0.001015844 5 1 -0.000052380 -0.000001476 0.000033710 6 1 -0.000052381 0.000001476 0.000033710 7 6 0.001005957 -0.000004565 -0.000571037 8 6 0.002376029 0.000004584 -0.001719436 9 6 0.002376041 -0.000004573 -0.001719445 10 6 0.001005954 0.000004566 -0.000571035 11 8 0.000356171 0.000000000 0.000061368 12 8 0.000595684 0.000030227 -0.000144043 13 8 0.000595707 -0.000030226 -0.000144065 14 6 -0.001351538 -0.000003351 0.000787145 15 6 -0.001351544 0.000003346 0.000787150 16 1 -0.000113760 0.000008471 0.000007165 17 1 -0.000062054 -0.000003424 0.000085338 18 1 -0.000062055 0.000003424 0.000085339 19 1 -0.000113760 -0.000008471 0.000007167 20 1 -0.000206074 0.000008458 0.000118790 21 1 0.000276146 0.000005515 -0.000196564 22 1 0.000276143 -0.000005513 -0.000196562 23 1 -0.000206075 -0.000008459 0.000118790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376041 RMS 0.000727176 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 = 0.000000050 at pt 68 Maximum DWI gradient std dev = 0.003068284 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 6.89687 # 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 -2.399789 0.724156 -0.622790 2 6 0 -2.399785 -0.724180 -0.622778 3 6 0 -1.818426 -1.408950 0.375618 4 6 0 -1.818436 1.408945 0.375597 5 1 0 -2.893143 1.231824 -1.464879 6 1 0 -2.893138 -1.231865 -1.464859 7 6 0 1.506710 1.137078 -0.320370 8 6 0 0.591305 0.674941 -1.409871 9 6 0 0.591310 -0.674947 -1.409870 10 6 0 1.506720 -1.137075 -0.320368 11 8 0 2.046329 0.000005 0.315874 12 8 0 1.851098 -2.222647 0.109539 13 8 0 1.851080 2.222654 0.109535 14 6 0 -1.169387 -0.760920 1.540329 15 6 0 -1.169397 0.760937 1.540320 16 1 0 -0.105430 -1.128880 1.602261 17 1 0 -1.683525 -1.128373 2.471511 18 1 0 -1.683547 1.128394 2.471493 19 1 0 -0.105445 1.128912 1.602256 20 1 0 -1.806496 -2.510653 0.385192 21 1 0 0.040689 -1.378793 -2.034696 22 1 0 0.040678 1.378781 -2.034699 23 1 0 -1.806512 2.510648 0.385153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448336 0.000000 3 C 2.425890 1.343013 0.000000 4 C 1.343013 2.425890 2.817895 0.000000 5 H 1.100109 2.185976 3.393543 2.138626 0.000000 6 H 2.185976 1.100109 2.138626 3.393543 2.463689 7 C 3.939886 4.337792 4.245373 3.408061 4.547262 8 C 3.093309 3.394653 3.652037 3.087638 3.529097 9 C 3.394651 3.093313 3.087645 3.652037 3.972432 10 C 4.337793 3.939887 3.408065 4.245379 5.126440 11 O 4.601462 4.601461 4.114007 4.114012 5.393223 12 O 5.223983 4.566366 3.768065 5.169597 6.076183 13 O 4.566364 5.223980 5.169586 3.768058 5.095898 14 C 2.898003 2.488828 1.482480 2.546798 3.996704 15 C 2.488828 2.898003 2.546798 1.482480 3.496321 16 H 3.694411 3.221590 2.125429 3.298431 4.769866 17 H 3.676900 3.201722 2.118888 3.293787 4.746459 18 H 3.201718 3.676893 3.293782 2.118888 4.119326 19 H 3.221594 3.694417 3.298437 2.125429 4.145982 20 H 3.439769 2.135294 1.101809 3.919627 4.313896 21 H 3.517358 2.894467 3.044147 4.127631 3.968297 22 H 2.894461 3.517361 4.127632 3.044133 2.992256 23 H 2.135294 3.439769 3.919627 1.101809 2.497754 6 7 8 9 10 6 H 0.000000 7 C 5.126442 0.000000 8 C 3.972439 1.496179 0.000000 9 C 3.529101 2.303997 1.349888 0.000000 10 C 4.547262 2.274153 2.303997 1.496179 0.000000 11 O 5.393222 1.410295 2.356020 2.356020 1.410295 12 O 5.095896 3.404582 3.505953 2.508196 1.217327 13 O 6.076185 1.217327 2.508196 3.505953 3.404582 14 C 3.496321 3.771750 3.723629 3.436731 3.281041 15 C 3.996704 3.281037 3.436727 3.723637 3.771765 16 H 4.145979 3.380840 3.579406 3.124809 2.509103 17 H 4.119330 4.806711 4.846846 4.521679 4.239378 18 H 4.746451 4.239378 4.521677 4.846854 4.806729 19 H 4.769873 2.509105 3.124814 3.579424 3.380866 20 H 2.497754 4.978061 4.372608 3.513052 3.655397 21 H 2.992263 3.379015 2.216170 1.090409 2.268611 22 H 3.968308 2.268611 1.090409 2.216170 3.379015 23 H 4.313896 3.655394 3.513041 4.372605 4.978067 11 12 13 14 15 11 O 0.000000 12 O 2.240730 0.000000 13 O 2.240730 4.445301 0.000000 14 C 3.524078 3.647895 4.480190 0.000000 15 C 3.524086 4.480212 3.647882 1.521857 0.000000 16 H 2.749407 2.693055 4.157998 1.127490 2.169624 17 H 4.453293 4.389750 5.413108 1.125370 2.168164 18 H 4.453306 5.413134 4.389743 2.168164 1.125371 19 H 2.749426 4.158030 2.693043 2.169624 1.127490 20 H 4.599181 3.679256 5.988158 2.191304 3.527537 21 H 3.383616 2.930430 4.565706 3.824507 4.338605 22 H 3.383616 4.565706 2.930430 4.338595 3.824497 23 H 4.599186 5.988168 3.679251 3.527537 2.191304 16 17 18 19 20 16 H 0.000000 17 H 1.801660 0.000000 18 H 2.888132 2.256767 0.000000 19 H 2.257792 2.888126 1.801660 0.000000 20 H 2.506826 2.505703 4.196478 4.197767 0.000000 21 H 3.648460 4.831306 5.437345 4.420109 3.247931 22 H 4.420090 5.437336 4.831296 3.648456 4.939192 23 H 4.197761 4.196485 2.505705 2.506823 5.021300 21 22 23 21 H 0.000000 22 H 2.757574 0.000000 23 H 4.939187 3.247910 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1312919 0.7528435 0.6146086 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.1113579593 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000241 0.000000 0.000070 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) = -0.879229974321E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.83D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.10D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.27D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.60D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.000926932 0.000003160 0.000560076 2 6 -0.000926934 -0.000003164 0.000560075 3 6 -0.001600508 -0.000007700 0.000918954 4 6 -0.001600508 0.000007696 0.000918954 5 1 -0.000061586 -0.000001177 0.000037647 6 1 -0.000061586 0.000001177 0.000037647 7 6 0.000940671 -0.000005185 -0.000526988 8 6 0.002275510 0.000006112 -0.001623749 9 6 0.002275519 -0.000006102 -0.001623757 10 6 0.000940675 0.000005187 -0.000526988 11 8 0.000285072 -0.000000001 0.000093249 12 8 0.000553276 0.000027933 -0.000132681 13 8 0.000553299 -0.000027933 -0.000132701 14 6 -0.001244652 -0.000002725 0.000715944 15 6 -0.001244655 0.000002721 0.000715948 16 1 -0.000105157 0.000007061 0.000010167 17 1 -0.000060757 -0.000002855 0.000076584 18 1 -0.000060759 0.000002855 0.000076585 19 1 -0.000105157 -0.000007061 0.000010168 20 1 -0.000181442 0.000006572 0.000103780 21 1 0.000269028 0.000006471 -0.000186349 22 1 0.000269026 -0.000006470 -0.000186347 23 1 -0.000181442 -0.000006572 0.000103781 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275519 RMS 0.000684494 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.003146324 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 7.16215 # 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 -2.406357 0.724161 -0.618908 2 6 0 -2.406353 -0.724185 -0.618896 3 6 0 -1.829052 -1.408988 0.381728 4 6 0 -1.829062 1.408982 0.381707 5 1 0 -2.898640 1.231748 -1.461665 6 1 0 -2.898634 -1.231789 -1.461644 7 6 0 1.513073 1.137049 -0.323832 8 6 0 0.606740 0.674886 -1.420975 9 6 0 0.606746 -0.674892 -1.420974 10 6 0 1.513083 -1.137045 -0.323830 11 8 0 2.047738 0.000005 0.316562 12 8 0 1.853903 -2.222581 0.108918 13 8 0 1.853885 2.222588 0.108913 14 6 0 -1.177700 -0.760918 1.545065 15 6 0 -1.177710 0.760935 1.545056 16 1 0 -0.113265 -1.128458 1.603008 17 1 0 -1.688676 -1.128660 2.477781 18 1 0 -1.688698 1.128682 2.477764 19 1 0 -0.113281 1.128489 1.603003 20 1 0 -1.820578 -2.510687 0.393277 21 1 0 0.061713 -1.378861 -2.050532 22 1 0 0.061702 1.378849 -2.050535 23 1 0 -1.820595 2.510682 0.393239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448346 0.000000 3 C 2.425876 1.342937 0.000000 4 C 1.342937 2.425876 2.817970 0.000000 5 H 1.100103 2.185927 3.393464 2.138557 0.000000 6 H 2.185927 1.100103 2.138557 3.393464 2.463536 7 C 3.952149 4.348926 4.260272 3.426602 4.557065 8 C 3.118412 3.417523 3.677683 3.117963 3.549569 9 C 3.417520 3.118416 3.117970 3.677683 3.990571 10 C 4.348927 3.952150 3.426606 4.260278 5.135089 11 O 4.608521 4.608520 4.125409 4.125414 5.398697 12 O 5.230949 4.574350 3.781602 5.179469 6.081593 13 O 4.574349 5.230946 5.179458 3.781595 5.102447 14 C 2.897901 2.488707 1.482432 2.546790 3.996595 15 C 2.488707 2.897901 2.546790 1.482432 3.496231 16 H 3.691527 3.218469 2.124651 3.297595 4.766665 17 H 3.679333 3.204383 2.119369 3.294369 4.749186 18 H 3.204379 3.679327 3.294363 2.119369 4.122338 19 H 3.218473 3.691533 3.297601 2.124652 4.142593 20 H 3.439752 2.135232 1.101792 3.919695 4.313797 21 H 3.544519 2.927375 3.080874 4.154863 3.990705 22 H 2.927368 3.544522 4.154863 3.080860 3.021925 23 H 2.135232 3.439752 3.919695 1.101792 2.497703 6 7 8 9 10 6 H 0.000000 7 C 5.135092 0.000000 8 C 3.990578 1.496247 0.000000 9 C 3.549574 2.303970 1.349778 0.000000 10 C 4.557065 2.274094 2.303970 1.496247 0.000000 11 O 5.398697 1.410262 2.356051 2.356051 1.410262 12 O 5.102445 3.404489 3.505895 2.508248 1.217299 13 O 6.081595 1.217299 2.508248 3.505895 3.404489 14 C 3.496231 3.786200 3.747419 3.462518 3.297658 15 C 3.996595 3.297654 3.462515 3.747427 3.786215 16 H 4.142589 3.389721 3.593735 3.141433 2.521465 17 H 4.122342 4.820132 4.870525 4.546994 4.254451 18 H 4.749178 4.254451 4.546992 4.870533 4.820150 19 H 4.766672 2.521467 3.141438 3.593753 3.389748 20 H 2.497703 4.993341 4.396733 3.543099 3.676198 21 H 3.021932 3.379015 2.216139 1.090402 2.268579 22 H 3.990715 2.268579 1.090402 2.216139 3.379015 23 H 4.313797 3.676194 3.543089 4.396730 4.993346 11 12 13 14 15 11 O 0.000000 12 O 2.240664 0.000000 13 O 2.240664 4.445169 0.000000 14 C 3.534356 3.659179 4.489359 0.000000 15 C 3.534364 4.489380 3.659167 1.521852 0.000000 16 H 2.756502 2.701696 4.163112 1.127592 2.169379 17 H 4.461563 4.399777 5.421451 1.125296 2.168325 18 H 4.461576 5.421477 4.399770 2.168325 1.125296 19 H 2.756521 4.163145 2.701684 2.169378 1.127592 20 H 4.612302 3.696712 5.998869 2.191255 3.527517 21 H 3.383593 2.930364 4.565690 3.853091 4.363845 22 H 3.383593 4.565690 2.930364 4.363835 3.853081 23 H 4.612307 5.998879 3.696707 3.527517 2.191255 16 17 18 19 20 16 H 0.000000 17 H 1.801984 0.000000 18 H 2.888229 2.257342 0.000000 19 H 2.256947 2.888223 1.801984 0.000000 20 H 2.507772 2.504506 4.196126 4.197845 0.000000 21 H 3.666289 4.861284 5.464171 4.434608 3.285765 22 H 4.434589 5.464162 4.861273 3.666284 4.964241 23 H 4.197839 4.196133 2.504509 2.507769 5.021368 21 22 23 21 H 0.000000 22 H 2.757710 0.000000 23 H 4.964236 3.285745 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1289408 0.7472293 0.6115648 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.5423492134 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000228 0.000000 0.000060 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) = -0.883694134040E-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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.17D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.60D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-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 -0.000957567 0.000000967 0.000564584 2 6 -0.000957571 -0.000000970 0.000564585 3 6 -0.001462108 -0.000005161 0.000833719 4 6 -0.001462111 0.000005157 0.000833720 5 1 -0.000069619 -0.000000929 0.000041019 6 1 -0.000069620 0.000000929 0.000041020 7 6 0.000880628 -0.000005757 -0.000487337 8 6 0.002184561 0.000007429 -0.001536901 9 6 0.002184569 -0.000007420 -0.001536907 10 6 0.000880627 0.000005759 -0.000487337 11 8 0.000216519 -0.000000001 0.000122508 12 8 0.000510543 0.000026056 -0.000119722 13 8 0.000510559 -0.000026055 -0.000119738 14 6 -0.001141603 -0.000002249 0.000648511 15 6 -0.001141607 0.000002245 0.000648515 16 1 -0.000096785 0.000005867 0.000011605 17 1 -0.000058134 -0.000002320 0.000068783 18 1 -0.000058135 0.000002320 0.000068784 19 1 -0.000096785 -0.000005867 0.000011606 20 1 -0.000160200 0.000004949 0.000090963 21 1 0.000262019 0.000007454 -0.000176472 22 1 0.000262017 -0.000007452 -0.000176471 23 1 -0.000160200 -0.000004949 0.000090963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184569 RMS 0.000646160 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.003344062 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 7.42743 # 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 -2.413490 0.724161 -0.614764 2 6 0 -2.413486 -0.724186 -0.614752 3 6 0 -1.839341 -1.409009 0.387585 4 6 0 -1.839352 1.409004 0.387564 5 1 0 -2.905079 1.231678 -1.457959 6 1 0 -2.905074 -1.231719 -1.457939 7 6 0 1.519383 1.137020 -0.327214 8 6 0 0.622418 0.674836 -1.432108 9 6 0 0.622424 -0.674843 -1.432107 10 6 0 1.519392 -1.137016 -0.327211 11 8 0 2.048867 0.000005 0.317453 12 8 0 1.856634 -2.222521 0.108336 13 8 0 1.856616 2.222529 0.108332 14 6 0 -1.185749 -0.760915 1.549593 15 6 0 -1.185759 0.760932 1.549584 16 1 0 -0.120903 -1.128088 1.603875 17 1 0 -1.693814 -1.128905 2.483725 18 1 0 -1.693837 1.128926 2.483708 19 1 0 -0.120918 1.128120 1.603870 20 1 0 -1.833761 -2.510692 0.400777 21 1 0 0.083297 -1.378945 -2.066571 22 1 0 0.083286 1.378933 -2.066574 23 1 0 -1.833778 2.510687 0.400739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448347 0.000000 3 C 2.425854 1.342872 0.000000 4 C 1.342872 2.425854 2.818014 0.000000 5 H 1.100096 2.185878 3.393385 2.138498 0.000000 6 H 2.185878 1.100096 2.138498 3.393385 2.463397 7 C 3.964925 4.360530 4.274837 3.444703 4.567648 8 C 3.144396 3.441228 3.703236 3.148098 3.571271 9 C 3.441226 3.144400 3.148105 3.703236 4.009834 10 C 4.360531 3.964926 3.444707 4.274843 5.144439 11 O 4.615850 4.615849 4.136231 4.136235 5.404692 12 O 5.238299 4.582771 3.794735 5.189051 6.087585 13 O 4.582769 5.238296 5.189041 3.794729 5.109676 14 C 2.897800 2.488590 1.482387 2.546774 3.996486 15 C 2.488590 2.897800 2.546774 1.482387 3.496138 16 H 3.689057 3.215802 2.123984 3.296864 4.763923 17 H 3.681361 3.206601 2.119774 3.294853 4.751462 18 H 3.206597 3.681355 3.294847 2.119773 4.124852 19 H 3.215806 3.689063 3.296870 2.123985 4.139695 20 H 3.439722 2.135178 1.101776 3.919723 4.313694 21 H 3.572779 2.961489 3.117744 4.182346 4.014493 22 H 2.961482 3.572782 4.182346 3.117729 3.053264 23 H 2.135178 3.439722 3.919723 1.101776 2.497661 6 7 8 9 10 6 H 0.000000 7 C 5.144441 0.000000 8 C 4.009840 1.496312 0.000000 9 C 3.571277 2.303946 1.349679 0.000000 10 C 4.567648 2.274036 2.303946 1.496312 0.000000 11 O 5.404692 1.410232 2.356082 2.356082 1.410232 12 O 5.109674 3.404403 3.505843 2.508296 1.217274 13 O 6.087587 1.217274 2.508296 3.505844 3.404403 14 C 3.496138 3.800302 3.771126 3.488184 3.313855 15 C 3.996485 3.313850 3.488181 3.771134 3.800317 16 H 4.139692 3.398581 3.608359 3.158346 2.533721 17 H 4.124856 4.833263 4.894095 4.572184 4.269206 18 H 4.751454 4.269207 4.572182 4.894103 4.833281 19 H 4.763930 2.533723 3.158351 3.608377 3.398608 20 H 2.497660 5.007929 4.420394 3.572485 3.696024 21 H 3.053272 3.379021 2.216125 1.090396 2.268539 22 H 4.014503 2.268539 1.090396 2.216125 3.379021 23 H 4.313694 3.696020 3.572475 4.420390 5.007934 11 12 13 14 15 11 O 0.000000 12 O 2.240604 0.000000 13 O 2.240604 4.445050 0.000000 14 C 3.543996 3.670096 4.498239 0.000000 15 C 3.544004 4.498260 3.670084 1.521848 0.000000 16 H 2.763218 2.710179 4.168196 1.127679 2.169162 17 H 4.469321 4.409552 5.429563 1.125233 2.168461 18 H 4.469335 5.429589 4.409545 2.168461 1.125233 19 H 2.763237 4.168229 2.710167 2.169162 1.127678 20 H 4.624429 3.713163 6.008975 2.191214 3.527491 21 H 3.383569 2.930284 4.565684 3.881892 4.389323 22 H 3.383569 4.565684 2.930284 4.389313 3.881881 23 H 4.624435 6.008985 3.713158 3.527491 2.191214 16 17 18 19 20 16 H 0.000000 17 H 1.802273 0.000000 18 H 2.888311 2.257831 0.000000 19 H 2.256208 2.888305 1.802273 0.000000 20 H 2.508570 2.503516 4.195831 4.197882 0.000000 21 H 3.684671 4.891405 5.491144 4.449631 3.323217 22 H 4.449612 5.491135 4.891394 3.684667 4.989196 23 H 4.197876 4.195838 2.503519 2.508567 5.021379 21 22 23 21 H 0.000000 22 H 2.757878 0.000000 23 H 4.989192 3.323197 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1266747 0.7416857 0.6085210 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9801685227 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000214 0.000000 0.000050 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) = -0.887915611590E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.00D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.08D-08 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.59D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=1.99D-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 -0.000980578 -0.000000584 0.000566245 2 6 -0.000980579 0.000000582 0.000566246 3 6 -0.001340403 -0.000003481 0.000758925 4 6 -0.001340403 0.000003478 0.000758925 5 1 -0.000076413 -0.000000734 0.000043864 6 1 -0.000076413 0.000000734 0.000043864 7 6 0.000825369 -0.000006262 -0.000451707 8 6 0.002101713 0.000008548 -0.001457498 9 6 0.002101718 -0.000008539 -0.001457501 10 6 0.000825372 0.000006264 -0.000451706 11 8 0.000151603 -0.000000001 0.000148207 12 8 0.000468082 0.000024598 -0.000105910 13 8 0.000468097 -0.000024599 -0.000105922 14 6 -0.001043420 -0.000001901 0.000585248 15 6 -0.001043426 0.000001897 0.000585253 16 1 -0.000088756 0.000004871 0.000011762 17 1 -0.000054502 -0.000001834 0.000061855 18 1 -0.000054503 0.000001834 0.000061855 19 1 -0.000088756 -0.000004871 0.000011763 20 1 -0.000142019 0.000003627 0.000080082 21 1 0.000255119 0.000008415 -0.000166968 22 1 0.000255118 -0.000008413 -0.000166967 23 1 -0.000142020 -0.000003627 0.000080083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101718 RMS 0.000611689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 69 Maximum DWI gradient std dev = 0.003632454 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 7.69272 # 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 -2.421155 0.724158 -0.610378 2 6 0 -2.421151 -0.724183 -0.610366 3 6 0 -1.849314 -1.409020 0.393204 4 6 0 -1.849324 1.409015 0.393183 5 1 0 -2.912423 1.231614 -1.453788 6 1 0 -2.912418 -1.231655 -1.453768 7 6 0 1.525629 1.136992 -0.330515 8 6 0 0.638327 0.674791 -1.443260 9 6 0 0.638333 -0.674798 -1.443258 10 6 0 1.525638 -1.136989 -0.330512 11 8 0 2.049702 0.000005 0.318544 12 8 0 1.859269 -2.222468 0.107805 13 8 0 1.859251 2.222475 0.107801 14 6 0 -1.193494 -0.760913 1.553896 15 6 0 -1.193504 0.760930 1.553887 16 1 0 -0.128293 -1.127767 1.604770 17 1 0 -1.698835 -1.129110 2.489360 18 1 0 -1.698858 1.129131 2.489343 19 1 0 -0.128309 1.127798 1.604765 20 1 0 -1.846123 -2.510679 0.407748 21 1 0 0.105391 -1.379039 -2.082763 22 1 0 0.105380 1.379027 -2.082766 23 1 0 -1.846140 2.510674 0.407709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448341 0.000000 3 C 2.425825 1.342815 0.000000 4 C 1.342815 2.425825 2.818034 0.000000 5 H 1.100090 2.185830 3.393307 2.138446 0.000000 6 H 2.185830 1.100090 2.138446 3.393307 2.463269 7 C 3.978173 4.372569 4.289078 3.462376 4.578974 8 C 3.171208 3.465725 3.728703 3.178052 3.594161 9 C 3.465723 3.171212 3.178060 3.728703 4.030184 10 C 4.372570 3.978174 3.462379 4.289084 5.154456 11 O 4.623403 4.623402 4.146475 4.146479 5.411165 12 O 5.245991 4.591582 3.807459 5.198343 6.094121 13 O 4.591580 5.245989 5.198333 3.807452 5.117542 14 C 2.897701 2.488478 1.482346 2.546754 3.996380 15 C 2.488478 2.897701 2.546754 1.482346 3.496046 16 H 3.686966 3.213549 2.123419 3.296232 4.761600 17 H 3.683032 3.208428 2.120109 3.295251 4.753339 18 H 3.208424 3.683025 3.295246 2.120109 4.126927 19 H 3.213553 3.686972 3.296238 2.123419 4.137248 20 H 3.439683 2.135130 1.101760 3.919722 4.313592 21 H 3.602055 2.996699 3.154709 4.210043 4.039595 22 H 2.996692 3.602057 4.210043 3.154694 3.086176 23 H 2.135130 3.439683 3.919722 1.101760 2.497625 6 7 8 9 10 6 H 0.000000 7 C 5.154459 0.000000 8 C 4.030191 1.496374 0.000000 9 C 3.594166 2.303926 1.349589 0.000000 10 C 4.578974 2.273981 2.303926 1.496374 0.000000 11 O 5.411165 1.410203 2.356113 2.356113 1.410203 12 O 5.117540 3.404323 3.505797 2.508339 1.217250 13 O 6.094123 1.217250 2.508339 3.505797 3.404323 14 C 3.496046 3.814011 3.794701 3.513679 3.329581 15 C 3.996380 3.329576 3.513676 3.794710 3.814026 16 H 4.137244 3.407333 3.623176 3.175432 2.545759 17 H 4.126931 4.846038 4.917508 4.597199 4.283570 18 H 4.753332 4.283570 4.597197 4.917517 4.846056 19 H 4.761607 2.545762 3.175437 3.623194 3.407360 20 H 2.497625 5.021878 4.443641 3.601278 3.714947 21 H 3.086184 3.379033 2.216124 1.090390 2.268496 22 H 4.039605 2.268496 1.090390 2.216124 3.379033 23 H 4.313592 3.714943 3.601268 4.443638 5.021883 11 12 13 14 15 11 O 0.000000 12 O 2.240549 0.000000 13 O 2.240549 4.444943 0.000000 14 C 3.552944 3.680582 4.506778 0.000000 15 C 3.552952 4.506799 3.680570 1.521843 0.000000 16 H 2.769460 2.718396 4.173172 1.127751 2.168972 17 H 4.476480 4.418975 5.437364 1.125181 2.168576 18 H 4.476494 5.437390 4.418968 2.168576 1.125181 19 H 2.769479 4.173205 2.718384 2.168972 1.127751 20 H 4.635617 3.728668 6.018514 2.191178 3.527460 21 H 3.383546 2.930196 4.565687 3.910815 4.414955 22 H 3.383546 4.565687 2.930196 4.414944 3.910805 23 H 4.635622 6.018524 3.728663 3.527460 2.191178 16 17 18 19 20 16 H 0.000000 17 H 1.802527 0.000000 18 H 2.888379 2.258241 0.000000 19 H 2.255565 2.888372 1.802527 0.000000 20 H 2.509232 2.502706 4.195586 4.197887 0.000000 21 H 3.703464 4.921586 5.518187 4.465055 3.360307 22 H 4.465035 5.518178 4.921575 3.703459 5.014065 23 H 4.197881 4.195593 2.502709 2.509229 5.021353 21 22 23 21 H 0.000000 22 H 2.758067 0.000000 23 H 5.014060 3.360286 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1244932 0.7362238 0.6054852 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4260437234 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000198 0.000000 0.000039 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.891918779726E-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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.99D-08 Max=7.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.58D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-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 -0.000995996 -0.000001570 0.000565318 2 6 -0.000996000 0.000001567 0.000565319 3 6 -0.001233537 -0.000002324 0.000693313 4 6 -0.001233539 0.000002322 0.000693314 5 1 -0.000081954 -0.000000590 0.000046221 6 1 -0.000081955 0.000000590 0.000046221 7 6 0.000774450 -0.000006725 -0.000419652 8 6 0.002025475 0.000009501 -0.001384207 9 6 0.002025478 -0.000009492 -0.001384209 10 6 0.000774449 0.000006725 -0.000419652 11 8 0.000091094 -0.000000001 0.000169749 12 8 0.000426354 0.000023516 -0.000091899 13 8 0.000426363 -0.000023516 -0.000091909 14 6 -0.000950788 -0.000001657 0.000526364 15 6 -0.000950792 0.000001654 0.000526368 16 1 -0.000081145 0.000004054 0.000010915 17 1 -0.000050152 -0.000001402 0.000055713 18 1 -0.000050154 0.000001402 0.000055713 19 1 -0.000081145 -0.000004054 0.000010916 20 1 -0.000126547 0.000002599 0.000070879 21 1 0.000248295 0.000009319 -0.000157836 22 1 0.000248294 -0.000009318 -0.000157836 23 1 -0.000126547 -0.000002599 0.000070878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025478 RMS 0.000580549 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 = 0.000000029 at pt 69 Maximum DWI gradient std dev = 0.003978925 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 7.95800 # 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 -2.429309 0.724153 -0.605772 2 6 0 -2.429305 -0.724178 -0.605760 3 6 0 -1.858992 -1.409022 0.398604 4 6 0 -1.859002 1.409017 0.398583 5 1 0 -2.920618 1.231556 -1.449183 6 1 0 -2.920613 -1.231597 -1.449162 7 6 0 1.531804 1.136967 -0.333737 8 6 0 0.654455 0.674751 -1.454417 9 6 0 0.654460 -0.674757 -1.454415 10 6 0 1.531813 -1.136963 -0.333734 11 8 0 2.050234 0.000005 0.319824 12 8 0 1.861790 -2.222420 0.107334 13 8 0 1.861772 2.222427 0.107330 14 6 0 -1.200908 -0.760911 1.557961 15 6 0 -1.200918 0.760928 1.557953 16 1 0 -0.135400 -1.127489 1.605609 17 1 0 -1.703649 -1.129279 2.494706 18 1 0 -1.703672 1.129300 2.494689 19 1 0 -0.135416 1.127520 1.605604 20 1 0 -1.857749 -2.510655 0.414248 21 1 0 0.127944 -1.379139 -2.099058 22 1 0 0.127933 1.379128 -2.099061 23 1 0 -1.857766 2.510650 0.414210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448331 0.000000 3 C 2.425792 1.342764 0.000000 4 C 1.342764 2.425792 2.818039 0.000000 5 H 1.100084 2.185782 3.393231 2.138401 0.000000 6 H 2.185782 1.100084 2.138401 3.393231 2.463153 7 C 3.991846 4.385002 4.303009 3.479637 4.590994 8 C 3.198787 3.490959 3.754093 3.207838 3.618177 9 C 3.490957 3.198791 3.207845 3.754093 4.051573 10 C 4.385003 3.991848 3.479641 4.303015 5.165100 11 O 4.631136 4.631135 4.156154 4.156158 5.418069 12 O 5.253984 4.600732 3.819775 5.207346 6.101158 13 O 4.600730 5.253981 5.207336 3.819768 5.125994 14 C 2.897607 2.488373 1.482307 2.546730 3.996279 15 C 2.488373 2.897607 2.546730 1.482307 3.495958 16 H 3.685213 3.211668 2.122944 3.295690 4.759651 17 H 3.684394 3.209918 2.120385 3.295575 4.754873 18 H 3.209914 3.684387 3.295569 2.120384 4.128624 19 H 3.211672 3.685220 3.295696 2.122944 4.135202 20 H 3.439638 2.135087 1.101745 3.919704 4.313492 21 H 3.632256 3.032892 3.191728 4.237922 4.065932 22 H 3.032885 3.632259 4.237922 3.191713 3.120542 23 H 2.135087 3.439638 3.919704 1.101745 2.497593 6 7 8 9 10 6 H 0.000000 7 C 5.165102 0.000000 8 C 4.051580 1.496432 0.000000 9 C 3.618183 2.303909 1.349508 0.000000 10 C 4.590995 2.273930 2.303909 1.496432 0.000000 11 O 5.418069 1.410175 2.356144 2.356144 1.410175 12 O 5.125992 3.404249 3.505756 2.508380 1.217227 13 O 6.101160 1.217227 2.508380 3.505756 3.404249 14 C 3.495958 3.827293 3.818104 3.538958 3.344801 15 C 3.996279 3.344796 3.538955 3.818112 3.827308 16 H 4.135199 3.415902 3.638090 3.192584 2.557487 17 H 4.128628 4.858407 4.940724 4.621994 4.297482 18 H 4.754865 4.297483 4.621993 4.940732 4.858425 19 H 4.759659 2.557490 3.192589 3.638108 3.415929 20 H 2.497593 5.035246 4.466530 3.629548 3.733047 21 H 3.120550 3.379049 2.216132 1.090384 2.268450 22 H 4.065942 2.268450 1.090384 2.216132 3.379049 23 H 4.313492 3.733043 3.629538 4.466526 5.035251 11 12 13 14 15 11 O 0.000000 12 O 2.240498 0.000000 13 O 2.240498 4.444847 0.000000 14 C 3.561165 3.690589 4.514936 0.000000 15 C 3.561173 4.514957 3.690577 1.521839 0.000000 16 H 2.775154 2.726256 4.177975 1.127810 2.168805 17 H 4.482971 4.427963 5.444789 1.125138 2.168670 18 H 4.482985 5.444815 4.427957 2.168670 1.125138 19 H 2.775174 4.178007 2.726244 2.168805 1.127810 20 H 4.645929 3.743294 6.027529 2.191147 3.527427 21 H 3.383523 2.930104 4.565697 3.939777 4.440663 22 H 3.383523 4.565697 2.930104 4.440653 3.939767 23 H 4.645935 6.027538 3.743288 3.527427 2.191147 16 17 18 19 20 16 H 0.000000 17 H 1.802748 0.000000 18 H 2.888431 2.258579 0.000000 19 H 2.255009 2.888425 1.802748 0.000000 20 H 2.509776 2.502050 4.195384 4.197866 0.000000 21 H 3.722531 4.951751 5.545232 4.480762 3.397060 22 H 4.480742 5.545223 4.951740 3.722527 5.038856 23 H 4.197860 4.195391 2.502052 2.509773 5.021305 21 22 23 21 H 0.000000 22 H 2.758267 0.000000 23 H 5.038851 3.397039 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1223953 0.7308526 0.6024648 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.8810004692 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000182 0.000000 0.000029 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) = -0.895724176227E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.91D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-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 -0.001004076 -0.000002087 0.000562015 2 6 -0.001004077 0.000002085 0.000562015 3 6 -0.001139541 -0.000001464 0.000635653 4 6 -0.001139540 0.000001461 0.000635652 5 1 -0.000086269 -0.000000494 0.000048115 6 1 -0.000086269 0.000000493 0.000048115 7 6 0.000727351 -0.000007106 -0.000390796 8 6 0.001954373 0.000010282 -0.001315786 9 6 0.001954376 -0.000010273 -0.001315787 10 6 0.000727353 0.000007108 -0.000390796 11 8 0.000035511 -0.000000002 0.000186881 12 8 0.000385732 0.000022776 -0.000078179 13 8 0.000385742 -0.000022777 -0.000078187 14 6 -0.000864078 -0.000001505 0.000471888 15 6 -0.000864082 0.000001502 0.000471893 16 1 -0.000074002 0.000003394 0.000009325 17 1 -0.000045341 -0.000001028 0.000050266 18 1 -0.000045342 0.000001027 0.000050267 19 1 -0.000074002 -0.000003394 0.000009326 20 1 -0.000113410 0.000001834 0.000063103 21 1 0.000241501 0.000010142 -0.000149043 22 1 0.000241501 -0.000010141 -0.000149043 23 1 -0.000113410 -0.000001834 0.000063103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954376 RMS 0.000552194 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 = 0.000000023 at pt 69 Maximum DWI gradient std dev = 0.004358715 at pt 72 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 8.22329 # 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 -2.437906 0.724146 -0.600969 2 6 0 -2.437902 -0.724170 -0.600957 3 6 0 -1.868400 -1.409019 0.403804 4 6 0 -1.868410 1.409014 0.403783 5 1 0 -2.929600 1.231503 -1.444175 6 1 0 -2.929595 -1.231544 -1.444155 7 6 0 1.537902 1.136943 -0.336882 8 6 0 0.670787 0.674715 -1.465568 9 6 0 0.670792 -0.674721 -1.465567 10 6 0 1.537911 -1.136939 -0.336880 11 8 0 2.050462 0.000005 0.321279 12 8 0 1.864182 -2.222376 0.106928 13 8 0 1.864163 2.222383 0.106924 14 6 0 -1.207972 -0.760909 1.561782 15 6 0 -1.207983 0.760925 1.561773 16 1 0 -0.142198 -1.127248 1.606320 17 1 0 -1.708183 -1.129417 2.499784 18 1 0 -1.708206 1.129438 2.499767 19 1 0 -0.142213 1.127280 1.606316 20 1 0 -1.868725 -2.510625 0.420336 21 1 0 0.150907 -1.379241 -2.115411 22 1 0 0.150895 1.379230 -2.115414 23 1 0 -1.868742 2.510620 0.420297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448316 0.000000 3 C 2.425757 1.342720 0.000000 4 C 1.342720 2.425757 2.818033 0.000000 5 H 1.100078 2.185736 3.393160 2.138360 0.000000 6 H 2.185736 1.100078 2.138360 3.393160 2.463047 7 C 4.005895 4.397783 4.316646 3.496508 4.603652 8 C 3.227065 3.516871 3.779414 3.237466 3.643249 9 C 3.516869 3.227069 3.237474 3.779413 4.073939 10 C 4.397784 4.005897 3.496512 4.316652 5.176319 11 O 4.639005 4.639004 4.165289 4.165294 5.425351 12 O 5.262231 4.610168 3.831690 5.216067 6.108646 13 O 4.610166 5.262228 5.216057 3.831684 5.134971 14 C 2.897519 2.488276 1.482270 2.546704 3.996184 15 C 2.488276 2.897519 2.546704 1.482270 3.495875 16 H 3.683756 3.210110 2.122549 3.295228 4.758029 17 H 3.685493 3.211123 2.120608 3.295835 4.756114 18 H 3.211119 3.685487 3.295829 2.120608 4.130001 19 H 3.210114 3.683763 3.295234 2.122549 4.133508 20 H 3.439589 2.135046 1.101730 3.919674 4.313396 21 H 3.663294 3.069954 3.228766 4.265952 4.093418 22 H 3.069947 3.663297 4.265952 3.228751 3.156238 23 H 2.135046 3.439589 3.919674 1.101730 2.497562 6 7 8 9 10 6 H 0.000000 7 C 5.176322 0.000000 8 C 4.073945 1.496487 0.000000 9 C 3.643254 2.303895 1.349435 0.000000 10 C 4.603653 2.273882 2.303895 1.496487 0.000000 11 O 5.425351 1.410150 2.356175 2.356175 1.410150 12 O 5.134969 3.404181 3.505720 2.508417 1.217206 13 O 6.108648 1.217206 2.508417 3.505720 3.404181 14 C 3.495875 3.840129 3.841302 3.563990 3.359493 15 C 3.996184 3.359489 3.563987 3.841310 3.840144 16 H 4.133504 3.424227 3.653014 3.209708 2.568830 17 H 4.130004 4.870332 4.963709 4.646534 4.310898 18 H 4.756106 4.310899 4.646532 4.963718 4.870350 19 H 4.758037 2.568833 3.209713 3.653033 3.424254 20 H 2.497562 5.048093 4.489114 3.657365 3.750408 21 H 3.156246 3.379068 2.216147 1.090380 2.268406 22 H 4.093428 2.268406 1.090380 2.216147 3.379068 23 H 4.313396 3.750404 3.657355 4.489110 5.048098 11 12 13 14 15 11 O 0.000000 12 O 2.240451 0.000000 13 O 2.240451 4.444759 0.000000 14 C 3.568646 3.700083 4.522683 0.000000 15 C 3.568654 4.522705 3.700071 1.521834 0.000000 16 H 2.780250 2.733686 4.182548 1.127858 2.168659 17 H 4.488751 4.436452 5.451789 1.125103 2.168746 18 H 4.488765 5.451815 4.436446 2.168746 1.125103 19 H 2.780269 4.182581 2.733675 2.168659 1.127858 20 H 4.655438 3.757114 6.036063 2.191119 3.527394 21 H 3.383502 2.930014 4.565711 3.968707 4.466383 22 H 3.383502 4.565711 2.930014 4.466373 3.968697 23 H 4.655443 6.036073 3.757109 3.527394 2.191119 16 17 18 19 20 16 H 0.000000 17 H 1.802940 0.000000 18 H 2.888470 2.258855 0.000000 19 H 2.254528 2.888464 1.802940 0.000000 20 H 2.510217 2.501523 4.195219 4.197826 0.000000 21 H 3.741750 4.981832 5.572220 4.496645 3.433505 22 H 4.496625 5.572211 4.981822 3.741746 5.063582 23 H 4.197820 4.195226 2.501526 2.510214 5.021246 21 22 23 21 H 0.000000 22 H 2.758471 0.000000 23 H 5.063577 3.433484 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203797 0.7255786 0.5994657 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3458419257 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000165 0.000000 0.000019 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) = -0.899348557818E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.87D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.83D-08 Max=7.87D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.56D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-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 -0.001005185 -0.000002221 0.000556498 2 6 -0.001005189 0.000002218 0.000556499 3 6 -0.001056463 -0.000000752 0.000584768 4 6 -0.001056465 0.000000750 0.000584769 5 1 -0.000089421 -0.000000439 0.000049579 6 1 -0.000089422 0.000000439 0.000049579 7 6 0.000683601 -0.000007421 -0.000364707 8 6 0.001887016 0.000010913 -0.001251108 9 6 0.001887016 -0.000010904 -0.001251108 10 6 0.000683600 0.000007422 -0.000364706 11 8 -0.000014894 -0.000000002 0.000199546 12 8 0.000346502 0.000022331 -0.000065143 13 8 0.000346508 -0.000022331 -0.000065150 14 6 -0.000783395 -0.000001427 0.000421722 15 6 -0.000783400 0.000001424 0.000421727 16 1 -0.000067353 0.000002866 0.000007229 17 1 -0.000040288 -0.000000705 0.000045420 18 1 -0.000040290 0.000000705 0.000045420 19 1 -0.000067354 -0.000002866 0.000007231 20 1 -0.000102241 0.000001286 0.000056520 21 1 0.000234680 0.000010865 -0.000140552 22 1 0.000234680 -0.000010864 -0.000140552 23 1 -0.000102241 -0.000001286 0.000056520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887016 RMS 0.000526087 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 = 0.000000018 at pt 70 Maximum DWI gradient std dev = 0.004755498 at pt 72 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 8.48858 # 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 -2.446901 0.724137 -0.595989 2 6 0 -2.446897 -0.724162 -0.595978 3 6 0 -1.877562 -1.409012 0.408823 4 6 0 -1.877572 1.409007 0.408802 5 1 0 -2.939302 1.231456 -1.438800 6 1 0 -2.939296 -1.231496 -1.438779 7 6 0 1.543918 1.136921 -0.339955 8 6 0 0.687310 0.674682 -1.476700 9 6 0 0.687315 -0.674688 -1.476698 10 6 0 1.543928 -1.136917 -0.339953 11 8 0 2.050389 0.000005 0.322891 12 8 0 1.866431 -2.222336 0.106590 13 8 0 1.866413 2.222344 0.106585 14 6 0 -1.214680 -0.760906 1.565357 15 6 0 -1.214690 0.760923 1.565349 16 1 0 -0.148671 -1.127040 1.606846 17 1 0 -1.712380 -1.129528 2.504616 18 1 0 -1.712403 1.129549 2.504599 19 1 0 -0.148686 1.127072 1.606842 20 1 0 -1.879134 -2.510593 0.426064 21 1 0 0.174234 -1.379341 -2.131779 22 1 0 0.174222 1.379330 -2.131782 23 1 0 -1.879151 2.510588 0.426026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448299 0.000000 3 C 2.425721 1.342680 0.000000 4 C 1.342680 2.425721 2.818019 0.000000 5 H 1.100073 2.185692 3.393092 2.138324 0.000000 6 H 2.185692 1.100073 2.138324 3.393092 2.462952 7 C 4.020271 4.410871 4.330008 3.513013 4.616888 8 C 3.255975 3.543400 3.804674 3.266951 3.669298 9 C 3.543398 3.255979 3.266959 3.804674 4.097215 10 C 4.410872 4.020273 3.513017 4.330014 5.188063 11 O 4.646969 4.646968 4.173908 4.173912 5.432958 12 O 5.270689 4.619841 3.843218 5.224514 6.116533 13 O 4.619839 5.270686 5.224504 3.843212 5.144411 14 C 2.897437 2.488188 1.482236 2.546678 3.996097 15 C 2.488188 2.897437 2.546678 1.482236 3.495797 16 H 3.682554 3.208829 2.122223 3.294836 4.756688 17 H 3.686374 3.212090 2.120789 3.296041 4.757112 18 H 3.212086 3.686367 3.296035 2.120788 4.131109 19 H 3.208833 3.682560 3.294841 2.122223 4.132114 20 H 3.439539 2.135008 1.101716 3.919638 4.313305 21 H 3.695080 3.107776 3.265793 4.294106 4.121964 22 H 3.107768 3.695083 4.294106 3.265779 3.193137 23 H 2.135008 3.439539 3.919638 1.101716 2.497533 6 7 8 9 10 6 H 0.000000 7 C 5.188066 0.000000 8 C 4.097222 1.496540 0.000000 9 C 3.669303 2.303884 1.349370 0.000000 10 C 4.616889 2.273838 2.303884 1.496540 0.000000 11 O 5.432958 1.410126 2.356205 2.356205 1.410126 12 O 5.144410 3.404119 3.505688 2.508452 1.217187 13 O 6.116536 1.217187 2.508452 3.505688 3.404119 14 C 3.495797 3.852509 3.864271 3.588749 3.373649 15 C 3.996096 3.373645 3.588746 3.864279 3.852524 16 H 4.132110 3.432261 3.667877 3.226723 2.579731 17 H 4.131112 4.881788 4.986438 4.670790 4.323790 18 H 4.757104 4.323791 4.670789 4.986446 4.881806 19 H 4.756696 2.579734 3.226728 3.667895 3.432288 20 H 2.497533 5.060477 4.511443 3.684795 3.767110 21 H 3.193145 3.379090 2.216165 1.090376 2.268363 22 H 4.121974 2.268363 1.090376 2.216165 3.379090 23 H 4.313305 3.767106 3.684784 4.511440 5.060482 11 12 13 14 15 11 O 0.000000 12 O 2.240408 0.000000 13 O 2.240408 4.444680 0.000000 14 C 3.575385 3.709047 4.530003 0.000000 15 C 3.575393 4.530025 3.709035 1.521829 0.000000 16 H 2.784714 2.740635 4.186850 1.127896 2.168530 17 H 4.493795 4.444395 5.458329 1.125075 2.168807 18 H 4.493809 5.458355 4.444389 2.168807 1.125075 19 H 2.784734 4.186883 2.740624 2.168530 1.127896 20 H 4.664214 3.770201 6.044161 2.191094 3.527360 21 H 3.383483 2.929927 4.565729 3.997545 4.492059 22 H 3.383483 4.565729 2.929927 4.492049 3.997535 23 H 4.664220 6.044170 3.770196 3.527360 2.191094 16 17 18 19 20 16 H 0.000000 17 H 1.803104 0.000000 18 H 2.888497 2.259077 0.000000 19 H 2.254112 2.888490 1.803104 0.000000 20 H 2.510571 2.501105 4.195085 4.197772 0.000000 21 H 3.761016 5.011774 5.599101 4.512613 3.469670 22 H 4.512593 5.599092 5.011764 3.761013 5.088256 23 H 4.197765 4.195092 2.501108 2.510568 5.021180 21 22 23 21 H 0.000000 22 H 2.758671 0.000000 23 H 5.088251 3.469649 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1184450 0.7204060 0.5964923 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8211509052 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000147 0.000000 0.000010 Rot= 1.000000 0.000000 0.000030 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) = -0.902805143795E-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.84D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.75D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.55D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.92D-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 -0.000999800 -0.000002075 0.000548899 2 6 -0.000999799 0.000002072 0.000548899 3 6 -0.000982462 -0.000000109 0.000539582 4 6 -0.000982462 0.000000107 0.000539582 5 1 -0.000091494 -0.000000419 0.000050639 6 1 -0.000091495 0.000000419 0.000050639 7 6 0.000642709 -0.000007673 -0.000340966 8 6 0.001822142 0.000011407 -0.001189199 9 6 0.001822144 -0.000011399 -0.001189200 10 6 0.000642709 0.000007674 -0.000340966 11 8 -0.000059991 -0.000000002 0.000207875 12 8 0.000308865 0.000022117 -0.000053081 13 8 0.000308872 -0.000022119 -0.000053087 14 6 -0.000708650 -0.000001407 0.000375673 15 6 -0.000708655 0.000001405 0.000375677 16 1 -0.000061204 0.000002450 0.000004828 17 1 -0.000035169 -0.000000432 0.000041082 18 1 -0.000035170 0.000000432 0.000041082 19 1 -0.000061205 -0.000002450 0.000004829 20 1 -0.000092717 0.000000907 0.000050927 21 1 0.000227774 0.000011486 -0.000132321 22 1 0.000227774 -0.000011485 -0.000132321 23 1 -0.000092716 -0.000000908 0.000050927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822144 RMS 0.000501736 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 = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.005160960 at pt 72 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 8.75387 # 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 -2.456247 0.724127 -0.590854 2 6 0 -2.456243 -0.724152 -0.590842 3 6 0 -1.886501 -1.409003 0.413681 4 6 0 -1.886511 1.408998 0.413659 5 1 0 -2.949653 1.231413 -1.433089 6 1 0 -2.949647 -1.231453 -1.433069 7 6 0 1.549851 1.136901 -0.342960 8 6 0 0.704011 0.674653 -1.487800 9 6 0 0.704016 -0.674658 -1.487798 10 6 0 1.549861 -1.136897 -0.342957 11 8 0 2.050022 0.000005 0.324641 12 8 0 1.868531 -2.222300 0.106319 13 8 0 1.868513 2.222307 0.106315 14 6 0 -1.221029 -0.760904 1.568689 15 6 0 -1.221039 0.760921 1.568681 16 1 0 -0.154813 -1.126859 1.607140 17 1 0 -1.716199 -1.129617 2.509223 18 1 0 -1.716222 1.129638 2.509205 19 1 0 -0.154828 1.126890 1.607136 20 1 0 -1.889054 -2.510559 0.431484 21 1 0 0.197885 -1.379438 -2.148126 22 1 0 0.197873 1.379426 -2.148129 23 1 0 -1.889071 2.510554 0.431445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448279 0.000000 3 C 2.425684 1.342644 0.000000 4 C 1.342644 2.425684 2.818001 0.000000 5 H 1.100068 2.185650 3.393029 2.138290 0.000000 6 H 2.185650 1.100068 2.138290 3.393029 2.462866 7 C 4.034929 4.424223 4.343115 3.529178 4.630643 8 C 3.285451 3.570489 3.829883 3.296303 3.696246 9 C 3.570487 3.285455 3.296311 3.829882 4.121334 10 C 4.424224 4.034931 3.529182 4.343121 5.200279 11 O 4.654991 4.654990 4.182038 4.182043 5.440839 12 O 5.279317 4.629703 3.854373 5.232698 6.124770 13 O 4.629701 5.279314 5.232687 3.854366 5.154256 14 C 2.897362 2.488108 1.482205 2.546651 3.996015 15 C 2.488108 2.897362 2.546651 1.482205 3.495725 16 H 3.681565 3.207784 2.121956 3.294502 4.755583 17 H 3.687074 3.212860 2.120933 3.296203 4.757908 18 H 3.212856 3.687067 3.296197 2.120932 4.131997 19 H 3.207788 3.681572 3.294508 2.121956 4.130973 20 H 3.439488 2.134972 1.101703 3.919598 4.313219 21 H 3.727532 3.146255 3.302785 4.322363 4.151483 22 H 3.146248 3.727535 4.322363 3.302770 3.231116 23 H 2.134972 3.439488 3.919598 1.101703 2.497504 6 7 8 9 10 6 H 0.000000 7 C 5.200282 0.000000 8 C 4.121342 1.496589 0.000000 9 C 3.696252 2.303875 1.349311 0.000000 10 C 4.630643 2.273798 2.303875 1.496589 0.000000 11 O 5.440839 1.410104 2.356234 2.356234 1.410104 12 O 5.154254 3.404062 3.505661 2.508486 1.217169 13 O 6.124772 1.217169 2.508486 3.505661 3.404062 14 C 3.495725 3.864433 3.886995 3.613220 3.387269 15 C 3.996015 3.387265 3.613217 3.887003 3.864448 16 H 4.130969 3.439967 3.682618 3.243565 2.590152 17 H 4.132000 4.892763 5.008891 4.694742 4.336142 18 H 4.757900 4.336143 4.694741 5.008900 4.892781 19 H 4.755591 2.590155 3.243571 3.682636 3.439994 20 H 2.497504 5.072455 4.533565 3.711898 3.783231 21 H 3.231124 3.379112 2.216186 1.090374 2.268325 22 H 4.151493 2.268325 1.090374 2.216186 3.379112 23 H 4.313219 3.783228 3.711887 4.533561 5.072460 11 12 13 14 15 11 O 0.000000 12 O 2.240366 0.000000 13 O 2.240366 4.444607 0.000000 14 C 3.581398 3.717470 4.536888 0.000000 15 C 3.581406 4.536910 3.717458 1.521824 0.000000 16 H 2.788534 2.747066 4.190851 1.127927 2.168416 17 H 4.498095 4.451762 5.464386 1.125053 2.168855 18 H 4.498109 5.464412 4.451756 2.168855 1.125053 19 H 2.788553 4.190884 2.747055 2.168416 1.127927 20 H 4.672330 3.782627 6.051865 2.191070 3.527328 21 H 3.383467 2.929846 4.565749 4.026241 4.517646 22 H 3.383467 4.565749 2.929846 4.517636 4.026231 23 H 4.672335 6.051874 3.782622 3.527328 2.191070 16 17 18 19 20 16 H 0.000000 17 H 1.803244 0.000000 18 H 2.888512 2.259255 0.000000 19 H 2.253749 2.888505 1.803244 0.000000 20 H 2.510854 2.500776 4.194977 4.197706 0.000000 21 H 3.780239 5.041529 5.625833 4.528584 3.505586 22 H 4.528564 5.625824 5.041519 3.780236 5.112891 23 H 4.197700 4.194984 2.500779 2.510851 5.021113 21 22 23 21 H 0.000000 22 H 2.758864 0.000000 23 H 5.112886 3.505565 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1165896 0.7153372 0.5935481 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3073083780 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000130 0.000000 0.000001 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.906104005954E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.54D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.90D-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 -0.000988427 -0.000001733 0.000539331 2 6 -0.000988430 0.000001730 0.000539332 3 6 -0.000915900 0.000000507 0.000499149 4 6 -0.000915903 -0.000000508 0.000499150 5 1 -0.000092587 -0.000000429 0.000051323 6 1 -0.000092588 0.000000429 0.000051324 7 6 0.000604253 -0.000007859 -0.000319207 8 6 0.001758666 0.000011780 -0.001129262 9 6 0.001758665 -0.000011771 -0.001129261 10 6 0.000604251 0.000007860 -0.000319205 11 8 -0.000099826 -0.000000002 0.000212120 12 8 0.000272979 0.000022095 -0.000042172 13 8 0.000272983 -0.000022096 -0.000042177 14 6 -0.000639609 -0.000001439 0.000333485 15 6 -0.000639614 0.000001436 0.000333489 16 1 -0.000055548 0.000002128 0.000002282 17 1 -0.000030117 -0.000000204 0.000037170 18 1 -0.000030119 0.000000203 0.000037170 19 1 -0.000055548 -0.000002128 0.000002283 20 1 -0.000084529 0.000000655 0.000046142 21 1 0.000220739 0.000012000 -0.000124304 22 1 0.000220739 -0.000011999 -0.000124304 23 1 -0.000084530 -0.000000655 0.000046142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758666 RMS 0.000478707 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 = 0.000000009 at pt 72 Maximum DWI gradient std dev = 0.005573263 at pt 72 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 9.01916 # 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 -2.465901 0.724117 -0.585579 2 6 0 -2.465897 -0.724142 -0.585567 3 6 0 -1.895242 -1.408992 0.418393 4 6 0 -1.895252 1.408987 0.418372 5 1 0 -2.960587 1.231374 -1.427074 6 1 0 -2.960582 -1.231415 -1.427054 7 6 0 1.555700 1.136883 -0.345900 8 6 0 0.720878 0.674626 -1.498856 9 6 0 0.720883 -0.674632 -1.498855 10 6 0 1.555709 -1.136879 -0.345898 11 8 0 2.049371 0.000005 0.326509 12 8 0 1.870473 -2.222267 0.106116 13 8 0 1.870455 2.222274 0.106111 14 6 0 -1.227025 -0.760901 1.571784 15 6 0 -1.227036 0.760918 1.571775 16 1 0 -0.160623 -1.126700 1.607167 17 1 0 -1.719613 -1.129687 2.513622 18 1 0 -1.719636 1.129708 2.513605 19 1 0 -0.160639 1.126732 1.607163 20 1 0 -1.898553 -2.510526 0.436639 21 1 0 0.221824 -1.379528 -2.164417 22 1 0 0.221813 1.379517 -2.164420 23 1 0 -1.898570 2.510521 0.436600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448259 0.000000 3 C 2.425648 1.342611 0.000000 4 C 1.342611 2.425648 2.817979 0.000000 5 H 1.100063 2.185611 3.392970 2.138260 0.000000 6 H 2.185611 1.100063 2.138260 3.392970 2.462789 7 C 4.049827 4.437803 4.355987 3.545028 4.644859 8 C 3.315432 3.598081 3.855048 3.325535 3.724017 9 C 3.598079 3.315436 3.325543 3.855047 4.146232 10 C 4.437804 4.049829 3.545031 4.355993 5.212917 11 O 4.663039 4.663038 4.189712 4.189716 5.448945 12 O 5.288078 4.639710 3.865170 5.240629 6.133306 13 O 4.639708 5.288075 5.240619 3.865164 5.164446 14 C 2.897293 2.488035 1.482176 2.546625 3.995941 15 C 2.488035 2.897293 2.546625 1.482176 3.495658 16 H 3.680756 3.206934 2.121738 3.294219 4.754675 17 H 3.687626 3.213469 2.121048 3.296330 4.758541 18 H 3.213465 3.687619 3.296324 2.121047 4.132705 19 H 3.206938 3.680763 3.294225 2.121738 4.130043 20 H 3.439438 2.134936 1.101690 3.919557 4.313138 21 H 3.760575 3.185301 3.339722 4.350704 4.181893 22 H 3.185294 3.760578 4.350704 3.339707 3.270060 23 H 2.134936 3.439438 3.919557 1.101690 2.497474 6 7 8 9 10 6 H 0.000000 7 C 5.212919 0.000000 8 C 4.146239 1.496635 0.000000 9 C 3.724023 2.303868 1.349258 0.000000 10 C 4.644860 2.273762 2.303868 1.496635 0.000000 11 O 5.448945 1.410084 2.356261 2.356261 1.410084 12 O 5.164444 3.404010 3.505637 2.508517 1.217152 13 O 6.133309 1.217152 2.508517 3.505637 3.404010 14 C 3.495658 3.875907 3.909462 3.637391 3.400364 15 C 3.995941 3.400360 3.637388 3.909470 3.875922 16 H 4.130040 3.447325 3.697189 3.260183 2.600070 17 H 4.132709 4.903252 5.031056 4.718376 4.347947 18 H 4.758533 4.347948 4.718374 5.031065 4.903271 19 H 4.754683 2.600073 3.260189 3.697207 3.447352 20 H 2.497474 5.084076 4.555520 3.738729 3.798842 21 H 3.270069 3.379135 2.216208 1.090373 2.268291 22 H 4.181903 2.268291 1.090373 2.216208 3.379135 23 H 4.313138 3.798838 3.738718 4.555516 5.084081 11 12 13 14 15 11 O 0.000000 12 O 2.240327 0.000000 13 O 2.240327 4.444540 0.000000 14 C 3.586706 3.725355 4.543337 0.000000 15 C 3.586714 4.543359 3.725343 1.521819 0.000000 16 H 2.791706 2.752957 4.194529 1.127951 2.168315 17 H 4.501656 4.458535 5.469949 1.125036 2.168893 18 H 4.501670 5.469975 4.458529 2.168893 1.125036 19 H 2.791726 4.194562 2.752946 2.168315 1.127951 20 H 4.679851 3.794457 6.059214 2.191048 3.527296 21 H 3.383453 2.929773 4.565771 4.054758 4.543109 22 H 3.383453 4.565771 2.929773 4.543098 4.054748 23 H 4.679856 6.059223 3.794451 3.527296 2.191048 16 17 18 19 20 16 H 0.000000 17 H 1.803363 0.000000 18 H 2.888517 2.259395 0.000000 19 H 2.253432 2.888511 1.803363 0.000000 20 H 2.511078 2.500520 4.194891 4.197633 0.000000 21 H 3.799347 5.071060 5.652383 4.544496 3.541278 22 H 4.544475 5.652373 5.071051 3.799344 5.137499 23 H 4.197626 4.194897 2.500523 2.511075 5.021047 21 22 23 21 H 0.000000 22 H 2.759045 0.000000 23 H 5.137494 3.541257 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1148120 0.7103729 0.5906354 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8045269219 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000113 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.909252557805E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.77D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.61D-08 Max=7.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.53D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-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 -0.000971634 -0.000001255 0.000527929 2 6 -0.000971632 0.000001253 0.000527928 3 6 -0.000855372 0.000001111 0.000462650 4 6 -0.000855373 -0.000001113 0.000462649 5 1 -0.000092789 -0.000000462 0.000051649 6 1 -0.000092789 0.000000461 0.000051649 7 6 0.000567827 -0.000007980 -0.000299100 8 6 0.001695709 0.000012047 -0.001070682 9 6 0.001695712 -0.000012039 -0.001070684 10 6 0.000567827 0.000007981 -0.000299100 11 8 -0.000134515 -0.000000002 0.000212637 12 8 0.000238955 0.000022222 -0.000032509 13 8 0.000238960 -0.000022224 -0.000032514 14 6 -0.000575958 -0.000001511 0.000294880 15 6 -0.000575964 0.000001509 0.000294885 16 1 -0.000050366 0.000001881 -0.000000282 17 1 -0.000025238 -0.000000009 0.000033609 18 1 -0.000025239 0.000000008 0.000033610 19 1 -0.000050367 -0.000001881 -0.000000281 20 1 -0.000077422 0.000000495 0.000042007 21 1 0.000213545 0.000012416 -0.000116469 22 1 0.000213545 -0.000012415 -0.000116469 23 1 -0.000077422 -0.000000495 0.000042007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695712 RMS 0.000456643 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 = 0.000000007 at pt 73 Maximum DWI gradient std dev = 0.005994457 at pt 72 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 9.28445 # 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 -2.475826 0.724107 -0.580181 2 6 0 -2.475822 -0.724132 -0.580169 3 6 0 -1.903802 -1.408980 0.422976 4 6 0 -1.903813 1.408975 0.422955 5 1 0 -2.972042 1.231339 -1.420782 6 1 0 -2.972037 -1.231380 -1.420762 7 6 0 1.561465 1.136866 -0.348781 8 6 0 0.737900 0.674603 -1.509858 9 6 0 0.737906 -0.674609 -1.509856 10 6 0 1.561474 -1.136863 -0.348778 11 8 0 2.048448 0.000005 0.328477 12 8 0 1.872255 -2.222236 0.105976 13 8 0 1.872237 2.222243 0.105971 14 6 0 -1.232677 -0.760898 1.574647 15 6 0 -1.232687 0.760915 1.574638 16 1 0 -0.166109 -1.126560 1.606904 17 1 0 -1.722605 -1.129742 2.517833 18 1 0 -1.722629 1.129763 2.517816 19 1 0 -0.166124 1.126592 1.606900 20 1 0 -1.907693 -2.510494 0.441567 21 1 0 0.246022 -1.379612 -2.180626 22 1 0 0.246011 1.379601 -2.180629 23 1 0 -1.907710 2.510489 0.441528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448239 0.000000 3 C 2.425613 1.342581 0.000000 4 C 1.342581 2.425613 2.817955 0.000000 5 H 1.100058 2.185574 3.392915 2.138232 0.000000 6 H 2.185574 1.100058 2.138232 3.392915 2.462720 7 C 4.064927 4.451577 4.368641 3.560585 4.659485 8 C 3.345861 3.626126 3.880175 3.354656 3.752541 9 C 3.626124 3.345865 3.354663 3.880175 4.171844 10 C 4.451578 4.064929 3.560589 4.368647 5.225930 11 O 4.671085 4.671084 4.196957 4.196962 5.457235 12 O 5.296938 4.649826 3.875627 5.248319 6.142099 13 O 4.649824 5.296935 5.248309 3.875620 5.174930 14 C 2.897230 2.487969 1.482148 2.546599 3.995873 15 C 2.487969 2.897230 2.546599 1.482148 3.495597 16 H 3.680095 3.206246 2.121562 3.293978 4.753929 17 H 3.688060 3.213950 2.121139 3.296427 4.759043 18 H 3.213945 3.688053 3.296421 2.121139 4.133269 19 H 3.206250 3.680102 3.293984 2.121562 4.129287 20 H 3.439388 2.134902 1.101678 3.919515 4.313062 21 H 3.794142 3.224833 3.376589 4.379114 4.213119 22 H 3.224826 3.794145 4.379115 3.376574 3.309866 23 H 2.134902 3.439388 3.919515 1.101678 2.497444 6 7 8 9 10 6 H 0.000000 7 C 5.225933 0.000000 8 C 4.171851 1.496679 0.000000 9 C 3.752547 2.303864 1.349212 0.000000 10 C 4.659486 2.273729 2.303864 1.496679 0.000000 11 O 5.457235 1.410065 2.356288 2.356288 1.410065 12 O 5.174928 3.403962 3.505617 2.508548 1.217136 13 O 6.142102 1.217136 2.508548 3.505617 3.403962 14 C 3.495597 3.886941 3.931667 3.661257 3.412945 15 C 3.995873 3.412941 3.661254 3.931675 3.886957 16 H 4.129283 3.454318 3.711553 3.276537 2.609471 17 H 4.133272 4.913258 5.052924 4.741681 4.359207 18 H 4.759035 4.359209 4.741680 5.052933 4.913277 19 H 4.753937 2.609475 3.276543 3.711572 3.454345 20 H 2.497444 5.095385 4.577343 3.765332 3.814005 21 H 3.309875 3.379159 2.216230 1.090372 2.268262 22 H 4.213129 2.268262 1.090372 2.216230 3.379159 23 H 4.313062 3.814001 3.765321 4.577339 5.095390 11 12 13 14 15 11 O 0.000000 12 O 2.240291 0.000000 13 O 2.240291 4.444478 0.000000 14 C 3.591336 3.732707 4.549355 0.000000 15 C 3.591344 4.549376 3.732695 1.521814 0.000000 16 H 2.794242 2.758299 4.197872 1.127970 2.168224 17 H 4.504492 4.464708 5.475013 1.125023 2.168922 18 H 4.504507 5.475039 4.464702 2.168922 1.125023 19 H 2.794261 4.197905 2.758288 2.168224 1.127970 20 H 4.686838 3.805748 6.066242 2.191028 3.527266 21 H 3.383442 2.929709 4.565792 4.083067 4.568419 22 H 3.383442 4.565792 2.929709 4.568408 4.083057 23 H 4.686843 6.066252 3.805743 3.527266 2.191028 16 17 18 19 20 16 H 0.000000 17 H 1.803464 0.000000 18 H 2.888514 2.259505 0.000000 19 H 2.253152 2.888507 1.803465 0.000000 20 H 2.511255 2.500323 4.194822 4.197554 0.000000 21 H 3.818281 5.100338 5.678724 4.560294 3.576770 22 H 4.560274 5.678715 5.100328 3.818278 5.162092 23 H 4.197548 4.194829 2.500326 2.511251 5.020984 21 22 23 21 H 0.000000 22 H 2.759213 0.000000 23 H 5.162087 3.576749 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1131107 0.7055127 0.5877554 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.3128866223 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000096 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000022 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) = -0.912256093764E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=6.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.76D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.54D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.53D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-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 -0.000950010 -0.000000709 0.000514827 2 6 -0.000950012 0.000000707 0.000514829 3 6 -0.000799673 0.000001712 0.000429380 4 6 -0.000799677 -0.000001713 0.000429381 5 1 -0.000092205 -0.000000511 0.000051651 6 1 -0.000092206 0.000000510 0.000051651 7 6 0.000533127 -0.000008047 -0.000280376 8 6 0.001632632 0.000012228 -0.001013044 9 6 0.001632626 -0.000012220 -0.001013039 10 6 0.000533123 0.000008048 -0.000280372 11 8 -0.000164278 -0.000000002 0.000209830 12 8 0.000206863 0.000022462 -0.000024118 13 8 0.000206864 -0.000022464 -0.000024120 14 6 -0.000517342 -0.000001621 0.000259572 15 6 -0.000517347 0.000001619 0.000259577 16 1 -0.000045636 0.000001697 -0.000002770 17 1 -0.000020598 0.000000157 0.000030339 18 1 -0.000020599 -0.000000158 0.000030339 19 1 -0.000045636 -0.000001696 -0.000002769 20 1 -0.000071185 0.000000398 0.000038403 21 1 0.000206177 0.000012744 -0.000108786 22 1 0.000206178 -0.000012743 -0.000108786 23 1 -0.000071185 -0.000000398 0.000038402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632632 RMS 0.000435267 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 = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.006429849 at pt 72 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 9.54975 # 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 -2.485986 0.724097 -0.574672 2 6 0 -2.485982 -0.724121 -0.574660 3 6 0 -1.912202 -1.408968 0.427444 4 6 0 -1.912212 1.408962 0.427423 5 1 0 -2.983963 1.231309 -1.414238 6 1 0 -2.983958 -1.231349 -1.414217 7 6 0 1.567147 1.136852 -0.351605 8 6 0 0.755068 0.674582 -1.520794 9 6 0 0.755073 -0.674588 -1.520793 10 6 0 1.567156 -1.136848 -0.351603 11 8 0 2.047264 0.000005 0.330525 12 8 0 1.873873 -2.222207 0.105896 13 8 0 1.873855 2.222214 0.105892 14 6 0 -1.237995 -0.760896 1.577286 15 6 0 -1.238006 0.760913 1.577278 16 1 0 -0.171276 -1.126436 1.606333 17 1 0 -1.725168 -1.129785 2.521869 18 1 0 -1.725192 1.129806 2.521852 19 1 0 -0.171292 1.126467 1.606330 20 1 0 -1.916525 -2.510464 0.446302 21 1 0 0.270454 -1.379689 -2.196729 22 1 0 0.270443 1.379678 -2.196732 23 1 0 -1.916542 2.510459 0.446263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448218 0.000000 3 C 2.425578 1.342554 0.000000 4 C 1.342554 2.425578 2.817930 0.000000 5 H 1.100053 2.185539 3.392864 2.138206 0.000000 6 H 2.185539 1.100053 2.138206 3.392864 2.462658 7 C 4.080197 4.465515 4.381094 3.575873 4.674474 8 C 3.376689 3.654578 3.905271 3.383674 3.781752 9 C 3.654576 3.376693 3.383681 3.905270 4.198117 10 C 4.465516 4.080199 3.575877 4.381100 5.239279 11 O 4.679108 4.679107 4.203804 4.203808 5.465671 12 O 5.305869 4.660016 3.885758 5.255778 6.151109 13 O 4.660014 5.305866 5.255768 3.885751 5.185661 14 C 2.897172 2.487910 1.482123 2.546574 3.995810 15 C 2.487910 2.897172 2.546574 1.482123 3.495541 16 H 3.679556 3.205690 2.121420 3.293771 4.753316 17 H 3.688399 3.214326 2.121212 3.296502 4.759439 18 H 3.214322 3.688392 3.296496 2.121211 4.133716 19 H 3.205694 3.679563 3.293777 2.121421 4.128672 20 H 3.439339 2.134868 1.101666 3.919474 4.312991 21 H 3.828177 3.264784 3.413375 4.407582 4.245095 22 H 3.264776 3.828180 4.407583 3.413360 3.350443 23 H 2.134868 3.439339 3.919474 1.101666 2.497414 6 7 8 9 10 6 H 0.000000 7 C 5.239282 0.000000 8 C 4.198124 1.496719 0.000000 9 C 3.781758 2.303861 1.349170 0.000000 10 C 4.674475 2.273700 2.303861 1.496719 0.000000 11 O 5.465670 1.410048 2.356313 2.356313 1.410048 12 O 5.185659 3.403918 3.505600 2.508576 1.217121 13 O 6.151111 1.217121 2.508576 3.505600 3.403918 14 C 3.495541 3.897549 3.953606 3.684815 3.425029 15 C 3.995810 3.425026 3.684813 3.953614 3.897564 16 H 4.128669 3.460940 3.725682 3.292599 2.618352 17 H 4.133720 4.922787 5.074489 4.764653 4.369930 18 H 4.759431 4.369931 4.764652 5.074498 4.922806 19 H 4.753324 2.618356 3.292605 3.725701 3.460968 20 H 2.497414 5.106421 4.599065 3.791747 3.828774 21 H 3.350451 3.379182 2.216251 1.090373 2.268237 22 H 4.245105 2.268237 1.090373 2.216251 3.379182 23 H 4.312991 3.828770 3.791736 4.599061 5.106426 11 12 13 14 15 11 O 0.000000 12 O 2.240255 0.000000 13 O 2.240255 4.444420 0.000000 14 C 3.595318 3.739537 4.554948 0.000000 15 C 3.595327 4.554970 3.739526 1.521809 0.000000 16 H 2.796154 2.763089 4.200874 1.127986 2.168142 17 H 4.506624 4.470280 5.479581 1.125012 2.168944 18 H 4.506639 5.479607 4.470275 2.168944 1.125012 19 H 2.796174 4.200907 2.763078 2.168142 1.127986 20 H 4.693345 3.816554 6.072981 2.191008 3.527237 21 H 3.383433 2.929654 4.565814 4.111145 4.593556 22 H 3.383433 4.565814 2.929654 4.593545 4.111136 23 H 4.693350 6.072991 3.816549 3.527237 2.191008 16 17 18 19 20 16 H 0.000000 17 H 1.803551 0.000000 18 H 2.888503 2.259591 0.000000 19 H 2.252903 2.888497 1.803551 0.000000 20 H 2.511394 2.500174 4.194768 4.197472 0.000000 21 H 3.836997 5.129340 5.704838 4.575939 3.612083 22 H 4.575918 5.704828 5.129330 3.836994 5.186681 23 H 4.197465 4.194775 2.500177 2.511391 5.020923 21 22 23 21 H 0.000000 22 H 2.759367 0.000000 23 H 5.186676 3.612062 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114845 0.7007552 0.5849090 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.8323743573 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000080 0.000000 -0.000022 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) = -0.915118338297E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.48D-08 Max=7.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.52D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.88D-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 -0.000924153 -0.000000127 0.000500199 2 6 -0.000924150 0.000000126 0.000500197 3 6 -0.000747900 0.000002306 0.000398791 4 6 -0.000747898 -0.000002308 0.000398790 5 1 -0.000090938 -0.000000574 0.000051357 6 1 -0.000090938 0.000000574 0.000051356 7 6 0.000499885 -0.000008064 -0.000262771 8 6 0.001569000 0.000012337 -0.000956091 9 6 0.001569006 -0.000012329 -0.000956095 10 6 0.000499889 0.000008065 -0.000262774 11 8 -0.000189362 -0.000000002 0.000204127 12 8 0.000176726 0.000022782 -0.000016981 13 8 0.000176733 -0.000022784 -0.000016988 14 6 -0.000463384 -0.000001758 0.000227279 15 6 -0.000463389 0.000001756 0.000227283 16 1 -0.000041328 0.000001561 -0.000005115 17 1 -0.000016246 0.000000299 0.000027306 18 1 -0.000016248 -0.000000299 0.000027306 19 1 -0.000041329 -0.000001561 -0.000005113 20 1 -0.000065636 0.000000346 0.000035217 21 1 0.000198648 0.000012997 -0.000101248 22 1 0.000198648 -0.000012996 -0.000101248 23 1 -0.000065636 -0.000000346 0.000035217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569006 RMS 0.000414378 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.006885683 at pt 72 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 9.81505 # 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 -2.496351 0.724087 -0.569064 2 6 0 -2.496347 -0.724112 -0.569052 3 6 0 -1.920455 -1.408955 0.431809 4 6 0 -1.920465 1.408950 0.431787 5 1 0 -2.996300 1.231281 -1.407461 6 1 0 -2.996295 -1.231322 -1.407440 7 6 0 1.572747 1.136839 -0.354378 8 6 0 0.772373 0.674564 -1.531657 9 6 0 0.772378 -0.674569 -1.531655 10 6 0 1.572756 -1.136835 -0.354375 11 8 0 2.045833 0.000005 0.332636 12 8 0 1.875326 -2.222179 0.105873 13 8 0 1.875308 2.222187 0.105868 14 6 0 -1.242991 -0.760893 1.579710 15 6 0 -1.243002 0.760910 1.579701 16 1 0 -0.176137 -1.126323 1.605444 17 1 0 -1.727297 -1.129818 2.525742 18 1 0 -1.727321 1.129839 2.525725 19 1 0 -0.176153 1.126355 1.605441 20 1 0 -1.925093 -2.510435 0.450871 21 1 0 0.295101 -1.379758 -2.212707 22 1 0 0.295090 1.379747 -2.212710 23 1 0 -1.925110 2.510430 0.450832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448198 0.000000 3 C 2.425545 1.342529 0.000000 4 C 1.342529 2.425545 2.817905 0.000000 5 H 1.100048 2.185508 3.392816 2.138182 0.000000 6 H 2.185508 1.100048 2.138182 3.392816 2.462603 7 C 4.095609 4.479592 4.393360 3.590909 4.689786 8 C 3.407872 3.683399 3.930339 3.412596 3.811594 9 C 3.683397 3.407876 3.412603 3.930339 4.225000 10 C 4.479593 4.095610 3.590913 4.393366 5.252926 11 O 4.687087 4.687086 4.210278 4.210282 5.474220 12 O 5.314846 4.670252 3.895577 5.263017 6.160301 13 O 4.670250 5.314843 5.263007 3.895571 5.196597 14 C 2.897120 2.487856 1.482099 2.546550 3.995753 15 C 2.487856 2.897120 2.546550 1.482099 3.495489 16 H 3.679116 3.205243 2.121308 3.293593 4.752811 17 H 3.688662 3.214621 2.121270 3.296559 4.759753 18 H 3.214616 3.688655 3.296553 2.121269 4.134072 19 H 3.205247 3.679123 3.293599 2.121308 4.128174 20 H 3.439292 2.134836 1.101655 3.919434 4.312925 21 H 3.862632 3.305095 3.450073 4.436099 4.277764 22 H 3.305087 3.862635 4.436099 3.450058 3.391712 23 H 2.134836 3.439292 3.919434 1.101655 2.497383 6 7 8 9 10 6 H 0.000000 7 C 5.252929 0.000000 8 C 4.225007 1.496757 0.000000 9 C 3.811601 2.303860 1.349133 0.000000 10 C 4.689787 2.273673 2.303860 1.496757 0.000000 11 O 5.474220 1.410032 2.356336 2.356336 1.410032 12 O 5.196596 3.403878 3.505586 2.508603 1.217107 13 O 6.160303 1.217107 2.508603 3.505586 3.403878 14 C 3.495489 3.907744 3.975277 3.708067 3.436633 15 C 3.995753 3.436630 3.708064 3.975286 3.907759 16 H 4.128170 3.467188 3.739554 3.308346 2.626714 17 H 4.134076 4.931847 5.095746 4.787285 4.380123 18 H 4.759744 4.380125 4.787285 5.095755 4.931866 19 H 4.752819 2.626718 3.308352 3.739573 3.467216 20 H 2.497383 5.117217 4.620709 3.818005 3.843195 21 H 3.391721 3.379205 2.216271 1.090375 2.268218 22 H 4.277774 2.268218 1.090375 2.216271 3.379205 23 H 4.312925 3.843191 3.817994 4.620705 5.117222 11 12 13 14 15 11 O 0.000000 12 O 2.240222 0.000000 13 O 2.240222 4.444366 0.000000 14 C 3.598683 3.745858 4.560128 0.000000 15 C 3.598692 4.560149 3.745847 1.521803 0.000000 16 H 2.797463 2.767330 4.203531 1.127998 2.168067 17 H 4.508073 4.475256 5.483657 1.125004 2.168960 18 H 4.508088 5.483683 4.475251 2.168960 1.125004 19 H 2.797484 4.203564 2.767319 2.168066 1.127998 20 H 4.699419 3.826918 6.079456 2.190990 3.527209 21 H 3.383427 2.929607 4.565835 4.138979 4.618504 22 H 3.383427 4.565835 2.929607 4.618493 4.138969 23 H 4.699424 6.079465 3.826913 3.527209 2.190990 16 17 18 19 20 16 H 0.000000 17 H 1.803624 0.000000 18 H 2.888487 2.259657 0.000000 19 H 2.252677 2.888480 1.803624 0.000000 20 H 2.511504 2.500064 4.194726 4.197388 0.000000 21 H 3.855460 5.158048 5.730707 4.591397 3.647237 22 H 4.591377 5.730697 5.158039 3.855457 5.211275 23 H 4.197381 4.194733 2.500067 2.511501 5.020865 21 22 23 21 H 0.000000 22 H 2.759505 0.000000 23 H 5.211270 3.647216 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1099326 0.6960987 0.5820964 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3629169991 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000064 0.000000 -0.000028 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) = -0.917841968185E-01 A.U. after 11 cycles NFock= 10 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.42D-08 Max=7.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.51D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.88D-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 -0.000894696 0.000000475 0.000484241 2 6 -0.000894702 -0.000000476 0.000484245 3 6 -0.000699296 0.000002898 0.000370407 4 6 -0.000699304 -0.000002900 0.000370411 5 1 -0.000089077 -0.000000647 0.000050801 6 1 -0.000089078 0.000000647 0.000050802 7 6 0.000467924 -0.000008032 -0.000246139 8 6 0.001504653 0.000012394 -0.000899763 9 6 0.001504644 -0.000012387 -0.000899757 10 6 0.000467916 0.000008033 -0.000246131 11 8 -0.000210080 -0.000000002 0.000195990 12 8 0.000148572 0.000023168 -0.000011025 13 8 0.000148570 -0.000023170 -0.000011023 14 6 -0.000413731 -0.000001926 0.000197741 15 6 -0.000413736 0.000001924 0.000197746 16 1 -0.000037415 0.000001467 -0.000007273 17 1 -0.000012207 0.000000426 0.000024470 18 1 -0.000012207 -0.000000426 0.000024471 19 1 -0.000037415 -0.000001467 -0.000007273 20 1 -0.000060643 0.000000322 0.000032374 21 1 0.000190974 0.000013190 -0.000093845 22 1 0.000190975 -0.000013189 -0.000093846 23 1 -0.000060643 -0.000000323 0.000032374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504653 RMS 0.000393854 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 = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.007372860 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 10.08035 # 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 -2.506896 0.724077 -0.563365 2 6 0 -2.506892 -0.724102 -0.563353 3 6 0 -1.928574 -1.408942 0.436079 4 6 0 -1.928584 1.408937 0.436058 5 1 0 -3.009011 1.231257 -1.400470 6 1 0 -3.009006 -1.231297 -1.400449 7 6 0 1.578265 1.136827 -0.357100 8 6 0 0.789808 0.674547 -1.542436 9 6 0 0.789813 -0.674553 -1.542434 10 6 0 1.578274 -1.136823 -0.357098 11 8 0 2.044164 0.000004 0.334797 12 8 0 1.876613 -2.222154 0.105903 13 8 0 1.876595 2.222161 0.105898 14 6 0 -1.247677 -0.760891 1.581924 15 6 0 -1.247688 0.760908 1.581916 16 1 0 -0.180700 -1.126220 1.604229 17 1 0 -1.728995 -1.129843 2.529463 18 1 0 -1.729019 1.129864 2.529446 19 1 0 -0.180716 1.126252 1.604226 20 1 0 -1.933432 -2.510408 0.455296 21 1 0 0.319948 -1.379820 -2.228543 22 1 0 0.319937 1.379809 -2.228547 23 1 0 -1.933449 2.510402 0.455257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448179 0.000000 3 C 2.425514 1.342506 0.000000 4 C 1.342506 2.425514 2.817879 0.000000 5 H 1.100043 2.185478 3.392773 2.138160 0.000000 6 H 2.185478 1.100043 2.138160 3.392773 2.462554 7 C 4.111137 4.493785 4.405451 3.605709 4.705384 8 C 3.439373 3.712553 3.955382 3.441427 3.842018 9 C 3.712550 3.439377 3.441434 3.955382 4.252449 10 C 4.493786 4.111139 3.605713 4.405457 5.266841 11 O 4.695010 4.695009 4.216401 4.216405 5.482856 12 O 5.323847 4.680510 3.905097 5.270043 6.169645 13 O 4.680508 5.323844 5.270033 3.905090 5.207704 14 C 2.897072 2.487808 1.482077 2.546526 3.995700 15 C 2.487808 2.897072 2.546526 1.482077 3.495441 16 H 3.678756 3.204883 2.121219 3.293439 4.752394 17 H 3.688866 3.214850 2.121316 3.296602 4.760000 18 H 3.214846 3.688859 3.296596 2.121316 4.134355 19 H 3.204888 3.678763 3.293445 2.121219 4.127769 20 H 3.439247 2.134804 1.101644 3.919395 4.312863 21 H 3.897467 3.345721 3.486677 4.464657 4.311078 22 H 3.345713 3.897470 4.464658 3.486662 3.433609 23 H 2.134804 3.439247 3.919395 1.101644 2.497353 6 7 8 9 10 6 H 0.000000 7 C 5.266844 0.000000 8 C 4.252457 1.496793 0.000000 9 C 3.842024 2.303860 1.349100 0.000000 10 C 4.705385 2.273650 2.303860 1.496792 0.000000 11 O 5.482856 1.410017 2.356357 2.356357 1.410017 12 O 5.207702 3.403841 3.505573 2.508629 1.217094 13 O 6.169648 1.217094 2.508629 3.505573 3.403841 14 C 3.495441 3.917538 3.996680 3.731010 3.447772 15 C 3.995700 3.447769 3.731008 3.996688 3.917553 16 H 4.127765 3.473062 3.753152 3.323761 2.634560 17 H 4.134359 4.940446 5.116693 4.809576 4.389796 18 H 4.759992 4.389798 4.809576 5.116702 4.940465 19 H 4.752403 2.634564 3.323768 3.753171 3.473089 20 H 2.497353 5.127799 4.642295 3.844132 3.857305 21 H 3.433618 3.379227 2.216289 1.090377 2.268202 22 H 4.311089 2.268202 1.090377 2.216289 3.379227 23 H 4.312863 3.857301 3.844121 4.642291 5.127804 11 12 13 14 15 11 O 0.000000 12 O 2.240191 0.000000 13 O 2.240191 4.444315 0.000000 14 C 3.601459 3.751682 4.564902 0.000000 15 C 3.601468 4.564924 3.751671 1.521798 0.000000 16 H 2.798189 2.771028 4.205844 1.128008 2.167997 17 H 4.508863 4.479642 5.487247 1.124998 2.168972 18 H 4.508878 5.487274 4.479637 2.168972 1.124998 19 H 2.798210 4.205877 2.771017 2.167997 1.128008 20 H 4.705099 3.836875 6.085688 2.190972 3.527183 21 H 3.383423 2.929568 4.565855 4.166556 4.643253 22 H 3.383423 4.565855 2.929568 4.643242 4.166547 23 H 4.705105 6.085697 3.836870 3.527183 2.190972 16 17 18 19 20 16 H 0.000000 17 H 1.803686 0.000000 18 H 2.888465 2.259708 0.000000 19 H 2.252472 2.888459 1.803687 0.000000 20 H 2.511591 2.499984 4.194694 4.197302 0.000000 21 H 3.873643 5.186451 5.756322 4.606646 3.682247 22 H 4.606625 5.756312 5.186442 3.873641 5.235883 23 H 4.197295 4.194701 2.499987 2.511588 5.020810 21 22 23 21 H 0.000000 22 H 2.759630 0.000000 23 H 5.235878 3.682227 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084542 0.6915411 0.5793176 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.9044145621 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000049 0.000000 -0.000034 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) = -0.920429081788E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.33D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.36D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.50D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-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 -0.000862277 0.000001064 0.000467181 2 6 -0.000862271 -0.000001066 0.000467177 3 6 -0.000653370 0.000003481 0.000343907 4 6 -0.000653366 -0.000003482 0.000343905 5 1 -0.000086724 -0.000000730 0.000050022 6 1 -0.000086722 0.000000730 0.000050022 7 6 0.000437090 -0.000007960 -0.000230317 8 6 0.001439562 0.000012414 -0.000844088 9 6 0.001439571 -0.000012406 -0.000844094 10 6 0.000437098 0.000007961 -0.000230325 11 8 -0.000226771 -0.000000002 0.000185871 12 8 0.000122371 0.000023601 -0.000006139 13 8 0.000122381 -0.000023603 -0.000006148 14 6 -0.000368033 -0.000002111 0.000170716 15 6 -0.000368037 0.000002109 0.000170720 16 1 -0.000033866 0.000001403 -0.000009221 17 1 -0.000008493 0.000000540 0.000021801 18 1 -0.000008495 -0.000000540 0.000021801 19 1 -0.000033867 -0.000001403 -0.000009219 20 1 -0.000056088 0.000000320 0.000029803 21 1 0.000183198 0.000013336 -0.000086589 22 1 0.000183198 -0.000013336 -0.000086588 23 1 -0.000056089 -0.000000320 0.000029803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439571 RMS 0.000373636 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 = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.007895404 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 10.34565 # 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 -2.517598 0.724068 -0.557582 2 6 0 -2.517594 -0.724093 -0.557570 3 6 0 -1.936569 -1.408930 0.440265 4 6 0 -1.936580 1.408924 0.440243 5 1 0 -3.022060 1.231235 -1.393276 6 1 0 -3.022055 -1.231276 -1.393256 7 6 0 1.583703 1.136817 -0.359776 8 6 0 0.807366 0.674533 -1.553124 9 6 0 0.807371 -0.674538 -1.553122 10 6 0 1.583712 -1.136813 -0.359773 11 8 0 2.042269 0.000004 0.336992 12 8 0 1.877733 -2.222130 0.105980 13 8 0 1.877715 2.222137 0.105975 14 6 0 -1.252063 -0.760888 1.583935 15 6 0 -1.252073 0.760905 1.583927 16 1 0 -0.184977 -1.126125 1.602684 17 1 0 -1.730262 -1.129863 2.533037 18 1 0 -1.730286 1.129883 2.533021 19 1 0 -0.184993 1.126157 1.602682 20 1 0 -1.941571 -2.510382 0.459596 21 1 0 0.344986 -1.379876 -2.244227 22 1 0 0.344975 1.379865 -2.244230 23 1 0 -1.941588 2.510376 0.459557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448161 0.000000 3 C 2.425484 1.342485 0.000000 4 C 1.342485 2.425484 2.817854 0.000000 5 H 1.100039 2.185451 3.392732 2.138139 0.000000 6 H 2.185451 1.100039 2.138139 3.392732 2.462510 7 C 4.126762 4.508076 4.417376 3.620285 4.721239 8 C 3.471159 3.742010 3.980401 3.470170 3.872980 9 C 3.742008 3.471163 3.470177 3.980400 4.280428 10 C 4.508077 4.126763 3.620289 4.417382 5.280996 11 O 4.702863 4.702862 4.222193 4.222198 5.491556 12 O 5.332854 4.690769 3.914326 5.276862 6.179116 13 O 4.690767 5.332852 5.276852 3.914319 5.218950 14 C 2.897028 2.487764 1.482056 2.546504 3.995652 15 C 2.487764 2.897028 2.546504 1.482056 3.495397 16 H 3.678463 3.204596 2.121150 3.293305 4.752049 17 H 3.689022 3.215027 2.121353 3.296634 4.760196 18 H 3.215023 3.689015 3.296627 2.121353 4.134581 19 H 3.204600 3.678470 3.293311 2.121150 4.127440 20 H 3.439204 2.134773 1.101633 3.919357 4.312805 21 H 3.932650 3.386625 3.523185 4.493254 4.344999 22 H 3.386617 3.932653 4.493254 3.523171 3.476081 23 H 2.134773 3.439204 3.919357 1.101633 2.497322 6 7 8 9 10 6 H 0.000000 7 C 5.280999 0.000000 8 C 4.280436 1.496825 0.000000 9 C 3.872986 2.303861 1.349071 0.000000 10 C 4.721240 2.273630 2.303861 1.496825 0.000000 11 O 5.491556 1.410003 2.356377 2.356377 1.410003 12 O 5.218949 3.403808 3.505563 2.508652 1.217082 13 O 6.179118 1.217082 2.508652 3.505563 3.403808 14 C 3.495397 3.926941 4.017813 3.753645 3.458460 15 C 3.995652 3.458456 3.753643 4.017821 3.926956 16 H 4.127436 3.478561 3.766462 3.338832 2.641896 17 H 4.134585 4.948593 5.137325 4.831522 4.398958 18 H 4.760187 4.398960 4.831521 5.137335 4.948612 19 H 4.752058 2.641900 3.338839 3.766482 3.478589 20 H 2.497322 5.138189 4.663837 3.870147 3.871134 21 H 3.476090 3.379248 2.216306 1.090379 2.268191 22 H 4.345009 2.268191 1.090379 2.216306 3.379248 23 H 4.312805 3.871130 3.870136 4.663833 5.138194 11 12 13 14 15 11 O 0.000000 12 O 2.240161 0.000000 13 O 2.240161 4.444268 0.000000 14 C 3.603672 3.757020 4.569280 0.000000 15 C 3.603680 4.569301 3.757009 1.521794 0.000000 16 H 2.798351 2.774189 4.207814 1.128017 2.167932 17 H 4.509014 4.483445 5.490358 1.124994 2.168981 18 H 4.509029 5.490385 4.483441 2.168981 1.124994 19 H 2.798372 4.207847 2.774178 2.167932 1.128017 20 H 4.710420 3.846455 6.091694 2.190956 3.527158 21 H 3.383420 2.929536 4.565874 4.193869 4.667794 22 H 3.383420 4.565874 2.929536 4.667784 4.193860 23 H 4.710425 6.091704 3.846450 3.527158 2.190956 16 17 18 19 20 16 H 0.000000 17 H 1.803740 0.000000 18 H 2.888440 2.259746 0.000000 19 H 2.252282 2.888433 1.803740 0.000000 20 H 2.511661 2.499929 4.194671 4.197216 0.000000 21 H 3.891527 5.214539 5.781673 4.621665 3.717129 22 H 4.621643 5.781663 5.214530 3.891525 5.260512 23 H 4.197210 4.194678 2.499932 2.511658 5.020758 21 22 23 21 H 0.000000 22 H 2.759741 0.000000 23 H 5.260507 3.717108 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1070489 0.6870807 0.5765725 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4567640942 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000033 0.000000 -0.000040 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) = -0.922881595852E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.30D-08 Max=7.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.49D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=1.97D-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 -0.000827517 0.000001640 0.000449250 2 6 -0.000827525 -0.000001641 0.000449256 3 6 -0.000609702 0.000004062 0.000319001 4 6 -0.000609712 -0.000004064 0.000319006 5 1 -0.000083961 -0.000000819 0.000049056 6 1 -0.000083964 0.000000819 0.000049057 7 6 0.000407355 -0.000007860 -0.000215242 8 6 0.001373942 0.000012414 -0.000789244 9 6 0.001373929 -0.000012407 -0.000789235 10 6 0.000407340 0.000007859 -0.000215231 11 8 -0.000239807 -0.000000002 0.000174217 12 8 0.000098099 0.000024066 -0.000002237 13 8 0.000098094 -0.000024066 -0.000002230 14 6 -0.000325985 -0.000002316 0.000145989 15 6 -0.000325991 0.000002314 0.000145994 16 1 -0.000030655 0.000001367 -0.000010946 17 1 -0.000005103 0.000000643 0.000019271 18 1 -0.000005104 -0.000000643 0.000019272 19 1 -0.000030655 -0.000001366 -0.000010946 20 1 -0.000051900 0.000000330 0.000027460 21 1 0.000175360 0.000013452 -0.000079488 22 1 0.000175362 -0.000013451 -0.000079490 23 1 -0.000051900 -0.000000330 0.000027460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373942 RMS 0.000353720 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 = 0.000000013 at pt 39 Maximum DWI gradient std dev = 0.008462471 at pt 72 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 10.61095 # 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 -2.528440 0.724059 -0.551721 2 6 0 -2.528436 -0.724084 -0.551710 3 6 0 -1.944449 -1.408917 0.444370 4 6 0 -1.944459 1.408912 0.444349 5 1 0 -3.035419 1.231215 -1.385892 6 1 0 -3.035414 -1.231256 -1.385871 7 6 0 1.589060 1.136808 -0.362406 8 6 0 0.825042 0.674520 -1.563714 9 6 0 0.825047 -0.674525 -1.563712 10 6 0 1.589069 -1.136804 -0.362403 11 8 0 2.040157 0.000004 0.339210 12 8 0 1.878685 -2.222108 0.106103 13 8 0 1.878667 2.222115 0.106098 14 6 0 -1.256156 -0.760886 1.585747 15 6 0 -1.256167 0.760903 1.585739 16 1 0 -0.188974 -1.126037 1.600806 17 1 0 -1.731102 -1.129877 2.536472 18 1 0 -1.731126 1.129898 2.536455 19 1 0 -0.188990 1.126069 1.600803 20 1 0 -1.949532 -2.510357 0.463785 21 1 0 0.370207 -1.379925 -2.259748 22 1 0 0.370196 1.379915 -2.259751 23 1 0 -1.949549 2.510352 0.463746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448143 0.000000 3 C 2.425455 1.342466 0.000000 4 C 1.342466 2.425455 2.817829 0.000000 5 H 1.100034 2.185426 3.392695 2.138119 0.000000 6 H 2.185426 1.100034 2.138119 3.392695 2.462472 7 C 4.142465 4.522448 4.429141 3.634646 4.737325 8 C 3.503202 3.771745 4.005395 3.498826 3.904444 9 C 3.771742 3.503206 3.498833 4.005394 4.308905 10 C 4.522449 4.142466 3.634650 4.429147 5.295369 11 O 4.710636 4.710635 4.227671 4.227675 5.500302 12 O 5.341852 4.701011 3.923271 5.283478 6.188692 13 O 4.701009 5.341850 5.283468 3.923264 5.230311 14 C 2.896988 2.487724 1.482036 2.546482 3.995608 15 C 2.487724 2.896988 2.546482 1.482036 3.495357 16 H 3.678224 3.204368 2.121097 3.293187 4.751763 17 H 3.689141 3.215163 2.121383 3.296657 4.760351 18 H 3.215159 3.689134 3.296651 2.121383 4.134761 19 H 3.204372 3.678231 3.293193 2.121098 4.127173 20 H 3.439162 2.134744 1.101623 3.919320 4.312751 21 H 3.968156 3.427777 3.559596 4.521883 4.379494 22 H 3.427770 3.968159 4.521884 3.559583 3.519084 23 H 2.134744 3.439162 3.919320 1.101623 2.497291 6 7 8 9 10 6 H 0.000000 7 C 5.295373 0.000000 8 C 4.308913 1.496855 0.000000 9 C 3.904450 2.303862 1.349046 0.000000 10 C 4.737326 2.273612 2.303862 1.496855 0.000000 11 O 5.500302 1.409991 2.356394 2.356394 1.409991 12 O 5.230309 3.403777 3.505554 2.508674 1.217070 13 O 6.188694 1.217070 2.508674 3.505554 3.403777 14 C 3.495357 3.935962 4.038673 3.775971 3.468705 15 C 3.995608 3.468702 3.775969 4.038681 3.935978 16 H 4.127170 3.483687 3.779473 3.353547 2.648725 17 H 4.134765 4.956292 5.157639 4.853117 4.407614 18 H 4.760342 4.407616 4.853117 5.157648 4.956311 19 H 4.751771 2.648730 3.353554 3.779493 3.483715 20 H 2.497291 5.148402 4.685345 3.896063 3.884705 21 H 3.519093 3.379268 2.216322 1.090382 2.268182 22 H 4.379504 2.268182 1.090382 2.216322 3.379268 23 H 4.312751 3.884702 3.896052 4.685340 5.148407 11 12 13 14 15 11 O 0.000000 12 O 2.240133 0.000000 13 O 2.240133 4.444224 0.000000 14 C 3.605342 3.761881 4.573267 0.000000 15 C 3.605351 4.573289 3.761869 1.521789 0.000000 16 H 2.797967 2.776819 4.209443 1.128025 2.167872 17 H 4.508545 4.486671 5.492995 1.124991 2.168987 18 H 4.508561 5.493022 4.486667 2.168987 1.124991 19 H 2.797988 4.209477 2.776809 2.167872 1.128025 20 H 4.715406 3.855680 6.097487 2.190940 3.527134 21 H 3.383418 2.929510 4.565892 4.220912 4.692122 22 H 3.383418 4.565892 2.929510 4.692111 4.220904 23 H 4.715412 6.097496 3.855675 3.527134 2.190940 16 17 18 19 20 16 H 0.000000 17 H 1.803785 0.000000 18 H 2.888410 2.259775 0.000000 19 H 2.252105 2.888403 1.803785 0.000000 20 H 2.511717 2.499893 4.194654 4.197131 0.000000 21 H 3.909094 5.242303 5.806752 4.636438 3.751893 22 H 4.636417 5.806743 5.242295 3.909093 5.285168 23 H 4.197124 4.194661 2.499897 2.511714 5.020709 21 22 23 21 H 0.000000 22 H 2.759840 0.000000 23 H 5.285163 3.751872 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1057167 0.6827156 0.5738611 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.0198805138 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000018 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.925201559925E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.68D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.25D-08 Max=7.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.48D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=1.99D-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 -0.000791060 0.000002202 0.000430721 2 6 -0.000791051 -0.000002204 0.000430716 3 6 -0.000568093 0.000004643 0.000295521 4 6 -0.000568088 -0.000004644 0.000295518 5 1 -0.000080877 -0.000000915 0.000047943 6 1 -0.000080874 0.000000915 0.000047942 7 6 0.000378650 -0.000007719 -0.000200822 8 6 0.001308051 0.000012400 -0.000735425 9 6 0.001308063 -0.000012392 -0.000735434 10 6 0.000378661 0.000007723 -0.000200832 11 8 -0.000249586 -0.000000003 0.000161441 12 8 0.000075683 0.000024563 0.000000839 13 8 0.000075693 -0.000024567 0.000000826 14 6 -0.000287306 -0.000002539 0.000123367 15 6 -0.000287310 0.000002537 0.000123371 16 1 -0.000027758 0.000001348 -0.000012452 17 1 -0.000002027 0.000000743 0.000016868 18 1 -0.000002030 -0.000000743 0.000016868 19 1 -0.000027758 -0.000001348 -0.000012449 20 1 -0.000048007 0.000000350 0.000025301 21 1 0.000167516 0.000013547 -0.000072566 22 1 0.000167515 -0.000013547 -0.000072563 23 1 -0.000048008 -0.000000351 0.000025301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308063 RMS 0.000334142 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 = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.009089299 at pt 72 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 10.87625 # 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 -2.539407 0.724051 -0.545786 2 6 0 -2.539403 -0.724076 -0.545775 3 6 0 -1.952217 -1.408905 0.448402 4 6 0 -1.952227 1.408899 0.448381 5 1 0 -3.049062 1.231198 -1.378324 6 1 0 -3.049057 -1.231239 -1.378303 7 6 0 1.594336 1.136800 -0.364991 8 6 0 0.842830 0.674509 -1.574198 9 6 0 0.842835 -0.674514 -1.574197 10 6 0 1.594345 -1.136796 -0.364988 11 8 0 2.037836 0.000004 0.341441 12 8 0 1.879466 -2.222088 0.106268 13 8 0 1.879448 2.222095 0.106263 14 6 0 -1.259965 -0.760884 1.587363 15 6 0 -1.259976 0.760900 1.587355 16 1 0 -0.192700 -1.125954 1.598591 17 1 0 -1.731515 -1.129888 2.539768 18 1 0 -1.731540 1.129908 2.539751 19 1 0 -0.192716 1.125985 1.598588 20 1 0 -1.957332 -2.510334 0.467874 21 1 0 0.395608 -1.379969 -2.275098 22 1 0 0.395597 1.379959 -2.275101 23 1 0 -1.957349 2.510329 0.467835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448127 0.000000 3 C 2.425429 1.342448 0.000000 4 C 1.342448 2.425429 2.817804 0.000000 5 H 1.100030 2.185403 3.392660 2.138101 0.000000 6 H 2.185403 1.100030 2.138101 3.392660 2.462437 7 C 4.158230 4.536886 4.440750 3.648797 4.753620 8 C 3.535479 3.801735 4.030361 3.527393 3.936380 9 C 3.801733 3.535483 3.527400 4.030361 4.337853 10 C 4.536887 4.158232 3.648801 4.440756 5.309941 11 O 4.718322 4.718321 4.232846 4.232850 5.509080 12 O 5.350826 4.711220 3.931935 5.289894 6.198353 13 O 4.711218 5.350824 5.289884 3.931929 5.241763 14 C 2.896952 2.487688 1.482018 2.546462 3.995567 15 C 2.487688 2.896952 2.546462 1.482018 3.495320 16 H 3.678030 3.204188 2.121060 3.293083 4.751525 17 H 3.689231 3.215267 2.121408 3.296673 4.760473 18 H 3.215262 3.689223 3.296667 2.121407 4.134905 19 H 3.204193 3.678037 3.293090 2.121060 4.126959 20 H 3.439123 2.134715 1.101613 3.919285 4.312700 21 H 4.003965 3.469156 3.595910 4.550545 4.414538 22 H 3.469149 4.003967 4.550545 3.595896 3.562585 23 H 2.134715 3.439123 3.919285 1.101613 2.497262 6 7 8 9 10 6 H 0.000000 7 C 5.309944 0.000000 8 C 4.337860 1.496883 0.000000 9 C 3.936387 2.303865 1.349023 0.000000 10 C 4.753621 2.273597 2.303865 1.496883 0.000000 11 O 5.509079 1.409979 2.356410 2.356410 1.409979 12 O 5.241762 3.403750 3.505546 2.508694 1.217059 13 O 6.198355 1.217059 2.508694 3.505546 3.403750 14 C 3.495320 3.944607 4.059257 3.797985 3.478516 15 C 3.995567 3.478512 3.797982 4.059265 3.944622 16 H 4.126955 3.488439 3.792173 3.367894 2.655050 17 H 4.134909 4.963545 5.177627 4.874356 4.415767 18 H 4.760464 4.415770 4.874356 5.177636 4.963565 19 H 4.751534 2.655054 3.367901 3.792193 3.488467 20 H 2.497262 5.158449 4.706824 3.921890 3.898035 21 H 3.562594 3.379288 2.216337 1.090386 2.268176 22 H 4.414549 2.268176 1.090386 2.216337 3.379288 23 H 4.312700 3.898031 3.921879 4.706819 5.158454 11 12 13 14 15 11 O 0.000000 12 O 2.240107 0.000000 13 O 2.240107 4.444183 0.000000 14 C 3.606489 3.766269 4.576869 0.000000 15 C 3.606497 4.576891 3.766258 1.521784 0.000000 16 H 2.797051 2.778922 4.210733 1.128032 2.167815 17 H 4.507472 4.489321 5.495160 1.124988 2.168991 18 H 4.507487 5.495187 4.489317 2.168991 1.124988 19 H 2.797072 4.210766 2.778912 2.167815 1.128032 20 H 4.720079 3.864565 6.103075 2.190925 3.527112 21 H 3.383418 2.929488 4.565909 4.247681 4.716230 22 H 3.383418 4.565909 2.929488 4.716219 4.247672 23 H 4.720085 6.103085 3.864560 3.527112 2.190925 16 17 18 19 20 16 H 0.000000 17 H 1.803824 0.000000 18 H 2.888378 2.259796 0.000000 19 H 2.251939 2.888371 1.803824 0.000000 20 H 2.511763 2.499874 4.194642 4.197047 0.000000 21 H 3.926333 5.269737 5.831554 4.650955 3.786548 22 H 4.650933 5.831543 5.269729 3.926332 5.309855 23 H 4.197040 4.194649 2.499877 2.511760 5.020663 21 22 23 21 H 0.000000 22 H 2.759928 0.000000 23 H 5.309850 3.786527 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1044578 0.6784446 0.5711834 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.5937113447 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000003 0.000000 -0.000050 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.927391384543E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.67D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.20D-08 Max=7.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.47D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.00D-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 -0.000753432 0.000002745 0.000411808 2 6 -0.000753441 -0.000002747 0.000411814 3 6 -0.000528372 0.000005228 0.000273328 4 6 -0.000528382 -0.000005230 0.000273333 5 1 -0.000077552 -0.000001015 0.000046725 6 1 -0.000077556 0.000001015 0.000046727 7 6 0.000351030 -0.000007563 -0.000187084 8 6 0.001242334 0.000012390 -0.000682925 9 6 0.001242313 -0.000012385 -0.000682911 10 6 0.000351017 0.000007562 -0.000187071 11 8 -0.000256503 -0.000000002 0.000147942 12 8 0.000055088 0.000025088 0.000003174 13 8 0.000055081 -0.000025088 0.000003182 14 6 -0.000251740 -0.000002778 0.000102673 15 6 -0.000251748 0.000002777 0.000102678 16 1 -0.000025149 0.000001351 -0.000013738 17 1 0.000000746 0.000000836 0.000014572 18 1 0.000000745 -0.000000837 0.000014573 19 1 -0.000025149 -0.000001350 -0.000013738 20 1 -0.000044382 0.000000377 0.000023305 21 1 0.000159715 0.000013635 -0.000065835 22 1 0.000159717 -0.000013633 -0.000065837 23 1 -0.000044381 -0.000000377 0.000023305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242334 RMS 0.000314968 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 = 0.000000018 at pt 41 Maximum DWI gradient std dev = 0.009783328 at pt 72 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 11.14155 # 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 -2.550485 0.724043 -0.539780 2 6 0 -2.550480 -0.724068 -0.539768 3 6 0 -1.959877 -1.408893 0.452363 4 6 0 -1.959888 1.408888 0.452341 5 1 0 -3.062970 1.231183 -1.370578 6 1 0 -3.062965 -1.231224 -1.370557 7 6 0 1.599529 1.136794 -0.367531 8 6 0 0.860726 0.674499 -1.584571 9 6 0 0.860732 -0.674504 -1.584570 10 6 0 1.599538 -1.136790 -0.367528 11 8 0 2.035311 0.000004 0.343677 12 8 0 1.880074 -2.222069 0.106472 13 8 0 1.880056 2.222076 0.106467 14 6 0 -1.263492 -0.760881 1.588784 15 6 0 -1.263503 0.760898 1.588776 16 1 0 -0.196159 -1.125875 1.596035 17 1 0 -1.731503 -1.129895 2.542927 18 1 0 -1.731528 1.129916 2.542911 19 1 0 -0.196176 1.125907 1.596033 20 1 0 -1.964983 -2.510312 0.471871 21 1 0 0.421187 -1.380009 -2.290270 22 1 0 0.421176 1.379999 -2.290274 23 1 0 -1.965000 2.510307 0.471832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448112 0.000000 3 C 2.425404 1.342431 0.000000 4 C 1.342431 2.425404 2.817781 0.000000 5 H 1.100026 2.185382 3.392628 2.138084 0.000000 6 H 2.185382 1.100026 2.138084 3.392628 2.462406 7 C 4.174044 4.551379 4.452204 3.662741 4.770106 8 C 3.567969 3.831962 4.055296 3.555869 3.968763 9 C 3.831960 3.567973 3.555876 4.055296 4.367249 10 C 4.551380 4.174046 3.662745 4.452210 5.324695 11 O 4.725913 4.725912 4.237728 4.237732 5.517874 12 O 5.359764 4.721382 3.940320 5.296110 6.208084 13 O 4.721380 5.359761 5.296099 3.940314 5.253288 14 C 2.896918 2.487655 1.482000 2.546442 3.995530 15 C 2.487655 2.896918 2.546442 1.482000 3.495286 16 H 3.677873 3.204049 2.121035 3.292992 4.751327 17 H 3.689296 3.215343 2.121428 3.296685 4.760569 18 H 3.215339 3.689289 3.296678 2.121427 4.135019 19 H 3.204054 3.677880 3.292998 2.121035 4.126787 20 H 3.439085 2.134687 1.101603 3.919252 4.312653 21 H 4.040060 3.510744 3.632126 4.579233 4.450113 22 H 3.510737 4.040063 4.579234 3.632112 3.606558 23 H 2.134687 3.439085 3.919252 1.101603 2.497233 6 7 8 9 10 6 H 0.000000 7 C 5.324699 0.000000 8 C 4.367257 1.496908 0.000000 9 C 3.968770 2.303867 1.349003 0.000000 10 C 4.770107 2.273583 2.303867 1.496908 0.000000 11 O 5.517875 1.409969 2.356424 2.356424 1.409969 12 O 5.253287 3.403724 3.505539 2.508712 1.217048 13 O 6.208086 1.217048 2.508712 3.505539 3.403724 14 C 3.495286 3.952876 4.079559 3.819681 3.487894 15 C 3.995530 3.487891 3.819679 4.079568 3.952891 16 H 4.126783 3.492815 3.804551 3.381863 2.660870 17 H 4.135023 4.970354 5.197282 4.895232 4.423419 18 H 4.760560 4.423422 4.895232 5.197291 4.970374 19 H 4.751336 2.660875 3.381871 3.804571 3.492843 20 H 2.497233 5.168338 4.728278 3.947632 3.911134 21 H 3.606567 3.379306 2.216351 1.090390 2.268172 22 H 4.450124 2.268172 1.090390 2.216351 3.379306 23 H 4.312653 3.911130 3.947621 4.728273 5.168343 11 12 13 14 15 11 O 0.000000 12 O 2.240084 0.000000 13 O 2.240083 4.444145 0.000000 14 C 3.607124 3.770189 4.580086 0.000000 15 C 3.607132 4.580108 3.770178 1.521780 0.000000 16 H 2.795615 2.780501 4.211681 1.128039 2.167761 17 H 4.505803 4.491397 5.496854 1.124987 2.168993 18 H 4.505819 5.496881 4.491393 2.168993 1.124987 19 H 2.795636 4.211715 2.780491 2.167761 1.128039 20 H 4.724455 3.873121 6.108465 2.190911 3.527090 21 H 3.383418 2.929469 4.565924 4.274169 4.740112 22 H 3.383418 4.565924 2.929469 4.740102 4.274161 23 H 4.724461 6.108474 3.873116 3.527090 2.190911 16 17 18 19 20 16 H 0.000000 17 H 1.803858 0.000000 18 H 2.888343 2.259811 0.000000 19 H 2.251781 2.888336 1.803858 0.000000 20 H 2.511802 2.499868 4.194636 4.196964 0.000000 21 H 3.943231 5.296832 5.856069 4.665201 3.821101 22 H 4.665180 5.856059 5.296825 3.943230 5.334577 23 H 4.196957 4.194643 2.499871 2.511798 5.020619 21 22 23 21 H 0.000000 22 H 2.760007 0.000000 23 H 5.334572 3.821081 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1032728 0.6742666 0.5685396 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1782460010 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= 0.000012 0.000000 -0.000054 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.929453986715E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.15D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.46D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-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 -0.000715253 0.000003276 0.000392800 2 6 -0.000715244 -0.000003278 0.000392796 3 6 -0.000490481 0.000005823 0.000252340 4 6 -0.000490475 -0.000005824 0.000252336 5 1 -0.000074051 -0.000001123 0.000045432 6 1 -0.000074047 0.000001123 0.000045430 7 6 0.000324479 -0.000007373 -0.000173954 8 6 0.001177163 0.000012386 -0.000631973 9 6 0.001177181 -0.000012378 -0.000631984 10 6 0.000324489 0.000007374 -0.000173968 11 8 -0.000260945 -0.000000001 0.000134049 12 8 0.000036207 0.000025639 0.000004912 13 8 0.000036219 -0.000025642 0.000004898 14 6 -0.000219088 -0.000003029 0.000083769 15 6 -0.000219090 0.000003028 0.000083772 16 1 -0.000022812 0.000001362 -0.000014826 17 1 0.000003238 0.000000930 0.000012380 18 1 0.000003236 -0.000000930 0.000012380 19 1 -0.000022813 -0.000001362 -0.000014824 20 1 -0.000040972 0.000000409 0.000021443 21 1 0.000152016 0.000013721 -0.000059326 22 1 0.000152016 -0.000013722 -0.000059324 23 1 -0.000040973 -0.000000410 0.000021443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177181 RMS 0.000296282 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 = 0.000000021 at pt 44 Maximum DWI gradient std dev = 0.010558246 at pt 95 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 11.40685 # 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 -2.561663 0.724036 -0.533704 2 6 0 -2.561659 -0.724061 -0.533692 3 6 0 -1.967432 -1.408882 0.456254 4 6 0 -1.967442 1.408876 0.456233 5 1 0 -3.077127 1.231169 -1.362656 6 1 0 -3.077122 -1.231210 -1.362635 7 6 0 1.604637 1.136788 -0.370026 8 6 0 0.878726 0.674491 -1.594827 9 6 0 0.878732 -0.674496 -1.594825 10 6 0 1.604646 -1.136784 -0.370024 11 8 0 2.032588 0.000004 0.345911 12 8 0 1.880506 -2.222051 0.106714 13 8 0 1.880488 2.222058 0.106709 14 6 0 -1.266741 -0.760879 1.590010 15 6 0 -1.266751 0.760896 1.590002 16 1 0 -0.199355 -1.125800 1.593135 17 1 0 -1.731064 -1.129900 2.545949 18 1 0 -1.731090 1.129921 2.545933 19 1 0 -0.199371 1.125831 1.593133 20 1 0 -1.972493 -2.510291 0.475782 21 1 0 0.446943 -1.380045 -2.305260 22 1 0 0.446932 1.380035 -2.305263 23 1 0 -1.972510 2.510286 0.475743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448097 0.000000 3 C 2.425380 1.342416 0.000000 4 C 1.342416 2.425380 2.817758 0.000000 5 H 1.100021 2.185363 3.392598 2.138069 0.000000 6 H 2.185363 1.100021 2.138069 3.392598 2.462378 7 C 4.189894 4.565914 4.463502 3.676477 4.786767 8 C 3.600655 3.862409 4.080195 3.584249 4.001571 9 C 3.862406 3.600659 3.584256 4.080194 4.397076 10 C 4.565915 4.189896 3.676481 4.463508 5.339618 11 O 4.733401 4.733400 4.242322 4.242326 5.526677 12 O 5.368653 4.731482 3.948423 5.302122 6.217869 13 O 4.731480 5.368650 5.302112 3.948417 5.264869 14 C 2.896888 2.487625 1.481984 2.546423 3.995496 15 C 2.487626 2.896888 2.546423 1.481984 3.495254 16 H 3.677749 3.203946 2.121020 3.292910 4.751165 17 H 3.689341 3.215398 2.121444 3.296692 4.760643 18 H 3.215394 3.689334 3.296685 2.121443 4.135109 19 H 3.203950 3.677756 3.292917 2.121021 4.126652 20 H 3.439049 2.134660 1.101594 3.919220 4.312608 21 H 4.076430 3.552528 3.668242 4.607948 4.486202 22 H 3.552520 4.076432 4.607948 3.668228 3.650981 23 H 2.134660 3.439049 3.919220 1.101594 2.497204 6 7 8 9 10 6 H 0.000000 7 C 5.339621 0.000000 8 C 4.397083 1.496931 0.000000 9 C 4.001577 2.303870 1.348986 0.000000 10 C 4.786768 2.273572 2.303870 1.496931 0.000000 11 O 5.526677 1.409959 2.356436 2.356436 1.409959 12 O 5.264867 3.403702 3.505532 2.508728 1.217038 13 O 6.217872 1.217038 2.508728 3.505532 3.403702 14 C 3.495254 3.960769 4.099573 3.841053 3.496841 15 C 3.995496 3.496838 3.841051 4.099581 3.960784 16 H 4.126648 3.496812 3.816596 3.395443 2.666183 17 H 4.135113 4.976715 5.216594 4.915734 4.430565 18 H 4.760634 4.430568 4.915734 5.216604 4.976734 19 H 4.751174 2.666188 3.395451 3.816616 3.496840 20 H 2.497204 5.178072 4.749706 3.973291 3.924007 21 H 3.650990 3.379324 2.216364 1.090394 2.268170 22 H 4.486212 2.268170 1.090394 2.216364 3.379324 23 H 4.312608 3.924003 3.973279 4.749701 5.178077 11 12 13 14 15 11 O 0.000000 12 O 2.240061 0.000000 13 O 2.240061 4.444109 0.000000 14 C 3.607256 3.773639 4.582919 0.000000 15 C 3.607265 4.582941 3.773628 1.521775 0.000000 16 H 2.793666 2.781553 4.212287 1.128046 2.167710 17 H 4.503546 4.492895 5.498075 1.124986 2.168994 18 H 4.503563 5.498102 4.492891 2.168994 1.124986 19 H 2.793688 4.212321 2.781544 2.167709 1.128046 20 H 4.728543 3.881352 6.113658 2.190898 3.527070 21 H 3.383418 2.929454 4.565938 4.300373 4.763763 22 H 3.383418 4.565938 2.929454 4.763753 4.300364 23 H 4.728549 6.113667 3.881347 3.527070 2.190898 16 17 18 19 20 16 H 0.000000 17 H 1.803886 0.000000 18 H 2.888306 2.259821 0.000000 19 H 2.251631 2.888298 1.803886 0.000000 20 H 2.511835 2.499872 4.194633 4.196882 0.000000 21 H 3.959776 5.323582 5.880291 4.679167 3.855557 22 H 4.679145 5.880281 5.323574 3.959775 5.359334 23 H 4.196875 4.194640 2.499875 2.511831 5.020577 21 22 23 21 H 0.000000 22 H 2.760079 0.000000 23 H 5.359329 3.855537 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1021624 0.6701812 0.5659303 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.7735207281 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= 0.000027 0.000000 -0.000059 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) = -0.931392861962E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.10D-08 Max=7.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.45D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-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 -0.000676944 0.000003806 0.000373885 2 6 -0.000676953 -0.000003807 0.000373891 3 6 -0.000454378 0.000006432 0.000232489 4 6 -0.000454388 -0.000006433 0.000232494 5 1 -0.000070436 -0.000001237 0.000044100 6 1 -0.000070439 0.000001237 0.000044103 7 6 0.000299095 -0.000007168 -0.000161508 8 6 0.001113068 0.000012397 -0.000582870 9 6 0.001113046 -0.000012393 -0.000582856 10 6 0.000299084 0.000007170 -0.000161491 11 8 -0.000263297 -0.000000002 0.000120058 12 8 0.000018998 0.000026216 0.000006112 13 8 0.000018994 -0.000026217 0.000006122 14 6 -0.000189147 -0.000003297 0.000066516 15 6 -0.000189155 0.000003295 0.000066521 16 1 -0.000020729 0.000001390 -0.000015722 17 1 0.000005465 0.000001023 0.000010280 18 1 0.000005464 -0.000001024 0.000010282 19 1 -0.000020729 -0.000001389 -0.000015722 20 1 -0.000037774 0.000000446 0.000019709 21 1 0.000144463 0.000013818 -0.000053048 22 1 0.000144464 -0.000013816 -0.000053051 23 1 -0.000037773 -0.000000446 0.000019708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113068 RMS 0.000278171 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 = 0.000000023 at pt 45 Maximum DWI gradient std dev = 0.011419342 at pt 95 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 11.67216 # 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 -2.572932 0.724030 -0.527559 2 6 0 -2.572928 -0.724054 -0.527548 3 6 0 -1.974879 -1.408871 0.460079 4 6 0 -1.974889 1.408865 0.460058 5 1 0 -3.091520 1.231156 -1.354559 6 1 0 -3.091515 -1.231197 -1.354537 7 6 0 1.609657 1.136783 -0.372476 8 6 0 0.896825 0.674483 -1.604959 9 6 0 0.896830 -0.674488 -1.604957 10 6 0 1.609666 -1.136779 -0.372473 11 8 0 2.029670 0.000004 0.348138 12 8 0 1.880758 -2.222035 0.106993 13 8 0 1.880740 2.222042 0.106987 14 6 0 -1.269710 -0.760877 1.591040 15 6 0 -1.269721 0.760894 1.591032 16 1 0 -0.202289 -1.125727 1.589886 17 1 0 -1.730196 -1.129904 2.548831 18 1 0 -1.730221 1.129924 2.548815 19 1 0 -0.202305 1.125759 1.589884 20 1 0 -1.979866 -2.510272 0.479611 21 1 0 0.472876 -1.380077 -2.320062 22 1 0 0.472865 1.380067 -2.320065 23 1 0 -1.979883 2.510267 0.479572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448084 0.000000 3 C 2.425358 1.342402 0.000000 4 C 1.342402 2.425358 2.817736 0.000000 5 H 1.100017 2.185345 3.392571 2.138054 0.000000 6 H 2.185345 1.100017 2.138054 3.392571 2.462354 7 C 4.205766 4.580479 4.474640 3.690002 4.803588 8 C 3.633519 3.893059 4.105049 3.612527 4.034784 9 C 3.893057 3.633524 3.612534 4.105048 4.427315 10 C 4.580479 4.205768 3.690005 4.474645 5.354695 11 O 4.740781 4.740780 4.246630 4.246635 5.535476 12 O 5.377482 4.741509 3.956241 5.307929 6.227697 13 O 4.741507 5.377479 5.307919 3.956235 5.276490 14 C 2.896860 2.487598 1.481969 2.546406 3.995465 15 C 2.487598 2.896860 2.546406 1.481969 3.495225 16 H 3.677652 3.203872 2.121016 3.292838 4.751032 17 H 3.689370 3.215434 2.121457 3.296695 4.760700 18 H 3.215430 3.689363 3.296689 2.121456 4.135179 19 H 3.203877 3.677660 3.292845 2.121016 4.126550 20 H 3.439015 2.134634 1.101585 3.919189 4.312567 21 H 4.113062 3.594495 3.704256 4.636682 4.522793 22 H 3.594488 4.113065 4.636683 3.704243 3.695838 23 H 2.134634 3.439015 3.919189 1.101585 2.497177 6 7 8 9 10 6 H 0.000000 7 C 5.354698 0.000000 8 C 4.427323 1.496951 0.000000 9 C 4.034791 2.303873 1.348971 0.000000 10 C 4.803589 2.273563 2.303873 1.496951 0.000000 11 O 5.535476 1.409951 2.356447 2.356447 1.409951 12 O 5.276489 3.403681 3.505527 2.508742 1.217029 13 O 6.227700 1.217029 2.508742 3.505527 3.403681 14 C 3.495225 3.968283 4.119289 3.862092 3.505352 15 C 3.995465 3.505350 3.862091 4.119297 3.968298 16 H 4.126546 3.500424 3.828295 3.408622 2.670984 17 H 4.135183 4.982622 5.235553 4.935851 4.437200 18 H 4.760690 4.437204 4.935852 5.235563 4.982642 19 H 4.751041 2.670990 3.408630 3.828315 3.500453 20 H 2.497177 5.187652 4.771105 3.998863 3.936657 21 H 3.695847 3.379341 2.216376 1.090398 2.268168 22 H 4.522804 2.268168 1.090398 2.216376 3.379341 23 H 4.312567 3.936653 3.998852 4.771100 5.187657 11 12 13 14 15 11 O 0.000000 12 O 2.240041 0.000000 13 O 2.240041 4.444077 0.000000 14 C 3.606890 3.776616 4.585364 0.000000 15 C 3.606899 4.585386 3.776606 1.521771 0.000000 16 H 2.791209 2.782077 4.212548 1.128054 2.167661 17 H 4.500703 4.493809 5.498818 1.124985 2.168993 18 H 4.500720 5.498845 4.493805 2.168994 1.124985 19 H 2.791231 4.212582 2.782067 2.167660 1.128054 20 H 4.732351 3.889260 6.118654 2.190885 3.527051 21 H 3.383418 2.929440 4.565952 4.326284 4.787176 22 H 3.383418 4.565952 2.929440 4.787166 4.326276 23 H 4.732357 6.118664 3.889255 3.527051 2.190885 16 17 18 19 20 16 H 0.000000 17 H 1.803910 0.000000 18 H 2.888267 2.259828 0.000000 19 H 2.251486 2.888259 1.803910 0.000000 20 H 2.511863 2.499885 4.194634 4.196802 0.000000 21 H 3.975957 5.349975 5.904211 4.692842 3.889916 22 H 4.692820 5.904201 5.349968 3.975957 5.384126 23 H 4.196795 4.194641 2.499889 2.511859 5.020538 21 22 23 21 H 0.000000 22 H 2.760144 0.000000 23 H 5.384120 3.889896 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1011277 0.6661882 0.5633561 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3796186740 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= 0.000042 0.000000 -0.000064 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) = -0.933212093223E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=4.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.05D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.44D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-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 -0.000638971 0.000004331 0.000355284 2 6 -0.000638961 -0.000004333 0.000355280 3 6 -0.000420104 0.000007065 0.000213770 4 6 -0.000420098 -0.000007066 0.000213766 5 1 -0.000066769 -0.000001356 0.000042762 6 1 -0.000066765 0.000001357 0.000042761 7 6 0.000274883 -0.000006946 -0.000149697 8 6 0.001050401 0.000012429 -0.000535791 9 6 0.001050422 -0.000012421 -0.000535805 10 6 0.000274891 0.000006943 -0.000149715 11 8 -0.000263905 -0.000000001 0.000106212 12 8 0.000003353 0.000026820 0.000006902 13 8 0.000003364 -0.000026819 0.000006885 14 6 -0.000161769 -0.000003576 0.000050809 15 6 -0.000161771 0.000003576 0.000050813 16 1 -0.000018886 0.000001425 -0.000016447 17 1 0.000007448 0.000001116 0.000008270 18 1 0.000007445 -0.000001116 0.000008270 19 1 -0.000018886 -0.000001426 -0.000016445 20 1 -0.000034767 0.000000486 0.000018087 21 1 0.000137106 0.000013923 -0.000047032 22 1 0.000137105 -0.000013923 -0.000047028 23 1 -0.000034767 -0.000000487 0.000018087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050422 RMS 0.000260722 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 = 0.000000025 at pt 47 Maximum DWI gradient std dev = 0.012379787 at pt 95 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 11.93746 # 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 -2.584284 0.724024 -0.521346 2 6 0 -2.584280 -0.724048 -0.521334 3 6 0 -1.982217 -1.408861 0.463836 4 6 0 -1.982228 1.408855 0.463815 5 1 0 -3.106138 1.231145 -1.346286 6 1 0 -3.106133 -1.231186 -1.346265 7 6 0 1.614585 1.136779 -0.374880 8 6 0 0.915019 0.674476 -1.614961 9 6 0 0.915025 -0.674481 -1.614959 10 6 0 1.614595 -1.136776 -0.374877 11 8 0 2.026557 0.000004 0.350352 12 8 0 1.880826 -2.222020 0.107306 13 8 0 1.880808 2.222027 0.107301 14 6 0 -1.272400 -0.760875 1.591871 15 6 0 -1.272411 0.760892 1.591863 16 1 0 -0.204961 -1.125658 1.586283 17 1 0 -1.728893 -1.129905 2.551570 18 1 0 -1.728919 1.129925 2.551554 19 1 0 -0.204978 1.125689 1.586282 20 1 0 -1.987104 -2.510253 0.483359 21 1 0 0.498987 -1.380107 -2.334670 22 1 0 0.498976 1.380097 -2.334673 23 1 0 -1.987121 2.510248 0.483321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448072 0.000000 3 C 2.425338 1.342389 0.000000 4 C 1.342389 2.425338 2.817716 0.000000 5 H 1.100013 2.185329 3.392546 2.138042 0.000000 6 H 2.185329 1.100013 2.138042 3.392546 2.462331 7 C 4.221650 4.595063 4.485612 3.703309 4.820556 8 C 3.666548 3.923899 4.129851 3.640695 4.068386 9 C 3.923897 3.666552 3.640702 4.129850 4.457953 10 C 4.595064 4.221651 3.703313 4.485618 5.369916 11 O 4.748044 4.748043 4.250653 4.250658 5.544262 12 O 5.386240 4.751450 3.963766 5.313524 6.237554 13 O 4.751448 5.386238 5.313514 3.963760 5.288137 14 C 2.896835 2.487574 1.481954 2.546389 3.995436 15 C 2.487574 2.896835 2.546389 1.481954 3.495198 16 H 3.677581 3.203826 2.121021 3.292775 4.750927 17 H 3.689385 3.215455 2.121467 3.296696 4.760740 18 H 3.215450 3.689377 3.296689 2.121467 4.135231 19 H 3.203830 3.677588 3.292781 2.121021 4.126476 20 H 3.438983 2.134609 1.101577 3.919160 4.312528 21 H 4.149949 3.636638 3.740166 4.665432 4.559875 22 H 3.636631 4.149951 4.665433 3.740152 3.741115 23 H 2.134609 3.438983 3.919160 1.101577 2.497151 6 7 8 9 10 6 H 0.000000 7 C 5.369919 0.000000 8 C 4.457960 1.496970 0.000000 9 C 4.068393 2.303877 1.348958 0.000000 10 C 4.820557 2.273555 2.303877 1.496970 0.000000 11 O 5.544262 1.409943 2.356456 2.356456 1.409943 12 O 5.288135 3.403663 3.505521 2.508754 1.217019 13 O 6.237557 1.217019 2.508754 3.505521 3.403663 14 C 3.495198 3.975410 4.138697 3.882789 3.513423 15 C 3.995436 3.513420 3.882788 4.138705 3.975426 16 H 4.126472 3.503645 3.839636 3.421386 2.675268 17 H 4.135235 4.988068 5.254146 4.955571 4.443316 18 H 4.760731 4.443319 4.955572 5.254156 4.988087 19 H 4.750936 2.675273 3.421395 3.839657 3.503674 20 H 2.497151 5.197075 4.792470 4.024345 3.949081 21 H 3.741124 3.379357 2.216388 1.090403 2.268167 22 H 4.559886 2.268167 1.090403 2.216388 3.379357 23 H 4.312528 3.949078 4.024334 4.792466 5.197080 11 12 13 14 15 11 O 0.000000 12 O 2.240023 0.000000 13 O 2.240023 4.444048 0.000000 14 C 3.606027 3.779115 4.587415 0.000000 15 C 3.606036 4.587437 3.779105 1.521767 0.000000 16 H 2.788246 2.782066 4.212460 1.128062 2.167614 17 H 4.497273 4.494131 5.499077 1.124985 2.168992 18 H 4.497290 5.499104 4.494128 2.168992 1.124985 19 H 2.788268 4.212494 2.782057 2.167614 1.128062 20 H 4.735880 3.896842 6.123450 2.190873 3.527032 21 H 3.383419 2.929427 4.565964 4.351895 4.810342 22 H 3.383419 4.565964 2.929427 4.810332 4.351887 23 H 4.735886 6.123460 3.896837 3.527032 2.190873 16 17 18 19 20 16 H 0.000000 17 H 1.803931 0.000000 18 H 2.888226 2.259830 0.000000 19 H 2.251347 2.888219 1.803931 0.000000 20 H 2.511888 2.499906 4.194638 4.196724 0.000000 21 H 3.991762 5.376002 5.927817 4.706214 3.924178 22 H 4.706191 5.927807 5.375995 3.991762 5.408949 23 H 4.196717 4.194646 2.499910 2.511884 5.020501 21 22 23 21 H 0.000000 22 H 2.760204 0.000000 23 H 5.408944 3.924157 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1001697 0.6622881 0.5608180 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.9966637210 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= 0.000057 0.000000 -0.000068 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) = -0.934916310857E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.01D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-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 -0.000601656 0.000004864 0.000337148 2 6 -0.000601664 -0.000004866 0.000337155 3 6 -0.000387649 0.000007723 0.000196142 4 6 -0.000387659 -0.000007725 0.000196147 5 1 -0.000063079 -0.000001483 0.000041436 6 1 -0.000063083 0.000001483 0.000041438 7 6 0.000251934 -0.000006698 -0.000138603 8 6 0.000989644 0.000012477 -0.000490979 9 6 0.000989623 -0.000012474 -0.000490966 10 6 0.000251923 0.000006703 -0.000138580 11 8 -0.000263090 -0.000000003 0.000092688 12 8 -0.000010769 0.000027452 0.000007289 13 8 -0.000010775 -0.000027456 0.000007303 14 6 -0.000136815 -0.000003869 0.000036555 15 6 -0.000136822 0.000003868 0.000036559 16 1 -0.000017271 0.000001469 -0.000017011 17 1 0.000009202 0.000001211 0.000006347 18 1 0.000009202 -0.000001213 0.000006349 19 1 -0.000017271 -0.000001467 -0.000017011 20 1 -0.000031943 0.000000530 0.000016575 21 1 0.000129979 0.000014045 -0.000041276 22 1 0.000129981 -0.000014043 -0.000041280 23 1 -0.000031941 -0.000000530 0.000016574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989644 RMS 0.000244013 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 = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.013451724 at pt 95 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 12.20276 # 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 -2.595710 0.724018 -0.515064 2 6 0 -2.595706 -0.724043 -0.515053 3 6 0 -1.989444 -1.408851 0.467527 4 6 0 -1.989455 1.408845 0.467505 5 1 0 -3.120969 1.231135 -1.337838 6 1 0 -3.120965 -1.231176 -1.337817 7 6 0 1.619419 1.136776 -0.377236 8 6 0 0.933304 0.674471 -1.624829 9 6 0 0.933309 -0.674475 -1.624827 10 6 0 1.619428 -1.136773 -0.377233 11 8 0 2.023251 0.000004 0.352551 12 8 0 1.880703 -2.222007 0.107654 13 8 0 1.880686 2.222014 0.107649 14 6 0 -1.274808 -0.760873 1.592501 15 6 0 -1.274820 0.760890 1.592493 16 1 0 -0.207372 -1.125590 1.582322 17 1 0 -1.727153 -1.129905 2.554162 18 1 0 -1.727179 1.129925 2.554146 19 1 0 -0.207388 1.125622 1.582320 20 1 0 -1.994208 -2.510236 0.487030 21 1 0 0.525275 -1.380135 -2.349080 22 1 0 0.525265 1.380125 -2.349084 23 1 0 -1.994225 2.510231 0.486991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448061 0.000000 3 C 2.425319 1.342377 0.000000 4 C 1.342377 2.425319 2.817696 0.000000 5 H 1.100010 2.185314 3.392523 2.138030 0.000000 6 H 2.185314 1.100010 2.138030 3.392523 2.462310 7 C 4.237532 4.609655 4.496413 3.716393 4.837658 8 C 3.699726 3.954915 4.154592 3.668744 4.102361 9 C 3.954912 3.699730 3.668751 4.154591 4.488973 10 C 4.609655 4.237533 3.716396 4.496419 5.385268 11 O 4.755182 4.755181 4.254388 4.254392 5.553026 12 O 5.394916 4.761292 3.970991 5.318901 6.247429 13 O 4.761290 5.394913 5.318890 3.970985 5.299795 14 C 2.896811 2.487551 1.481940 2.546373 3.995409 15 C 2.487551 2.896811 2.546373 1.481940 3.495174 16 H 3.677531 3.203804 2.121034 3.292719 4.750846 17 H 3.689387 3.215461 2.121475 3.296694 4.760767 18 H 3.215456 3.689379 3.296687 2.121475 4.135267 19 H 3.203809 3.677539 3.292726 2.121035 4.126429 20 H 3.438953 2.134585 1.101568 3.919133 4.312492 21 H 4.187078 3.678945 3.775965 4.694191 4.597438 22 H 3.678938 4.187082 4.694192 3.775952 3.786798 23 H 2.134585 3.438953 3.919133 1.101568 2.497127 6 7 8 9 10 6 H 0.000000 7 C 5.385271 0.000000 8 C 4.488982 1.496987 0.000000 9 C 4.102368 2.303880 1.348946 0.000000 10 C 4.837660 2.273549 2.303880 1.496987 0.000000 11 O 5.553027 1.409936 2.356463 2.356463 1.409936 12 O 5.299794 3.403647 3.505517 2.508765 1.217010 13 O 6.247431 1.217010 2.508765 3.505517 3.403647 14 C 3.495174 3.982146 4.157786 3.903133 3.521044 15 C 3.995409 3.521042 3.903132 4.157795 3.982162 16 H 4.126425 3.506470 3.850607 3.433724 2.679025 17 H 4.135271 4.993043 5.272359 4.974879 4.448902 18 H 4.760757 4.448906 4.974881 5.272369 4.993063 19 H 4.750855 2.679031 3.433733 3.850628 3.506499 20 H 2.497127 5.206337 4.813795 4.049730 3.961277 21 H 3.786807 3.379373 2.216400 1.090408 2.268166 22 H 4.597450 2.268166 1.090408 2.216400 3.379373 23 H 4.312492 3.961273 4.049719 4.813791 5.206342 11 12 13 14 15 11 O 0.000000 12 O 2.240006 0.000000 13 O 2.240006 4.444021 0.000000 14 C 3.604665 3.781129 4.589068 0.000000 15 C 3.604674 4.589090 3.781119 1.521764 0.000000 16 H 2.784777 2.781516 4.212018 1.128070 2.167569 17 H 4.493253 4.493853 5.498844 1.124985 2.168990 18 H 4.493270 5.498872 4.493851 2.168990 1.124985 19 H 2.784799 4.212053 2.781507 2.167569 1.128070 20 H 4.739132 3.904093 6.128044 2.190861 3.527015 21 H 3.383419 2.929416 4.565975 4.377196 4.833252 22 H 3.383419 4.565975 2.929416 4.833242 4.377189 23 H 4.739138 6.128053 3.904088 3.527015 2.190861 16 17 18 19 20 16 H 0.000000 17 H 1.803948 0.000000 18 H 2.888184 2.259830 0.000000 19 H 2.251213 2.888176 1.803948 0.000000 20 H 2.511910 2.499934 4.194645 4.196648 0.000000 21 H 4.007179 5.401651 5.951099 4.719272 3.958338 22 H 4.719249 5.951089 5.401645 4.007180 5.433801 23 H 4.196640 4.194653 2.499938 2.511906 5.020467 21 22 23 21 H 0.000000 22 H 2.760260 0.000000 23 H 5.433795 3.958319 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0992898 0.6584814 0.5583171 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.6248106484 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= 0.000073 0.000000 -0.000073 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) = -0.936510616025E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. 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=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.58D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.96D-08 Max=7.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-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 -0.000565319 0.000005393 0.000319628 2 6 -0.000565312 -0.000005394 0.000319625 3 6 -0.000357066 0.000008407 0.000179620 4 6 -0.000357059 -0.000008408 0.000179616 5 1 -0.000059426 -0.000001616 0.000040152 6 1 -0.000059422 0.000001616 0.000040150 7 6 0.000230259 -0.000006442 -0.000128175 8 6 0.000931053 0.000012550 -0.000448516 9 6 0.000931071 -0.000012543 -0.000448528 10 6 0.000230268 0.000006438 -0.000128195 11 8 -0.000261122 0.000000001 0.000079623 12 8 -0.000023473 0.000028115 0.000007387 13 8 -0.000023462 -0.000028114 0.000007369 14 6 -0.000114181 -0.000004176 0.000023676 15 6 -0.000114182 0.000004174 0.000023679 16 1 -0.000015873 0.000001520 -0.000017427 17 1 0.000010744 0.000001310 0.000004509 18 1 0.000010742 -0.000001309 0.000004509 19 1 -0.000015873 -0.000001521 -0.000017425 20 1 -0.000029301 0.000000578 0.000015165 21 1 0.000123118 0.000014180 -0.000035806 22 1 0.000123117 -0.000014181 -0.000035803 23 1 -0.000029302 -0.000000578 0.000015166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931071 RMS 0.000228108 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 = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.014645405 at pt 95 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 12.46806 # 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 -2.607201 0.724013 -0.508714 2 6 0 -2.607197 -0.724038 -0.508702 3 6 0 -1.996556 -1.408841 0.471149 4 6 0 -1.996566 1.408836 0.471128 5 1 0 -3.136005 1.231125 -1.329212 6 1 0 -3.136000 -1.231166 -1.329191 7 6 0 1.624152 1.136774 -0.379543 8 6 0 0.951674 0.674466 -1.634556 9 6 0 0.951679 -0.674470 -1.634555 10 6 0 1.624161 -1.136770 -0.379540 11 8 0 2.019752 0.000004 0.354730 12 8 0 1.880387 -2.221995 0.108035 13 8 0 1.880369 2.222002 0.108030 14 6 0 -1.276932 -0.760872 1.592927 15 6 0 -1.276943 0.760888 1.592919 16 1 0 -0.209520 -1.125525 1.577997 17 1 0 -1.724970 -1.129903 2.556603 18 1 0 -1.724997 1.129924 2.556586 19 1 0 -0.209537 1.125557 1.577996 20 1 0 -2.001175 -2.510220 0.490622 21 1 0 0.551742 -1.380161 -2.363286 22 1 0 0.551731 1.380151 -2.363289 23 1 0 -2.001192 2.510214 0.490583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448050 0.000000 3 C 2.425301 1.342367 0.000000 4 C 1.342367 2.425301 2.817677 0.000000 5 H 1.100006 2.185300 3.392502 2.138019 0.000000 6 H 2.185300 1.100006 2.138019 3.392502 2.462292 7 C 4.253400 4.624243 4.507034 3.729244 4.854881 8 C 3.733038 3.986091 4.179261 3.696664 4.136693 9 C 3.986089 3.733042 3.696671 4.179260 4.520364 10 C 4.624244 4.253402 3.729247 4.507040 5.400740 11 O 4.762186 4.762185 4.257831 4.257835 5.561758 12 O 5.403498 4.771022 3.977908 5.324052 6.257308 13 O 4.771020 5.403495 5.324042 3.977902 5.311451 14 C 2.896790 2.487530 1.481927 2.546357 3.995385 15 C 2.487530 2.896790 2.546357 1.481927 3.495151 16 H 3.677503 3.203805 2.121055 3.292671 4.750788 17 H 3.689377 3.215454 2.121481 3.296690 4.760780 18 H 3.215449 3.689369 3.296683 2.121480 4.135289 19 H 3.203809 3.677511 3.292677 2.121056 4.126406 20 H 3.438924 2.134563 1.101560 3.919107 4.312458 21 H 4.224441 3.721408 3.811649 4.722952 4.635472 22 H 3.721400 4.224444 4.722953 3.811635 3.832874 23 H 2.134563 3.438924 3.919107 1.101560 2.497103 6 7 8 9 10 6 H 0.000000 7 C 5.400743 0.000000 8 C 4.520372 1.497002 0.000000 9 C 4.136700 2.303884 1.348936 0.000000 10 C 4.854883 2.273544 2.303884 1.497002 0.000000 11 O 5.561758 1.409930 2.356470 2.356470 1.409930 12 O 5.311450 3.403633 3.505512 2.508774 1.217002 13 O 6.257310 1.217002 2.508774 3.505512 3.403633 14 C 3.495151 3.988482 4.176545 3.923113 3.528210 15 C 3.995385 3.528208 3.923111 4.176554 3.988497 16 H 4.126401 3.508891 3.861197 3.445624 2.682250 17 H 4.135293 4.997539 5.290178 4.993763 4.453949 18 H 4.760771 4.453953 4.993764 5.290188 4.997559 19 H 4.750797 2.682256 3.445633 3.861218 3.508920 20 H 2.497103 5.215433 4.835072 4.075009 3.973236 21 H 3.832883 3.379388 2.216412 1.090412 2.268165 22 H 4.635483 2.268165 1.090412 2.216412 3.379388 23 H 4.312458 3.973233 4.074998 4.835067 5.215438 11 12 13 14 15 11 O 0.000000 12 O 2.239991 0.000000 13 O 2.239991 4.443997 0.000000 14 C 3.602803 3.782651 4.590316 0.000000 15 C 3.602812 4.590338 3.782641 1.521760 0.000000 16 H 2.780801 2.780421 4.211221 1.128080 2.167527 17 H 4.488638 4.492966 5.498113 1.124986 2.168987 18 H 4.488655 5.498140 4.492964 2.168988 1.124986 19 H 2.780823 4.211255 2.780413 2.167526 1.128080 20 H 4.742103 3.911006 6.132429 2.190850 3.526998 21 H 3.383419 2.929405 4.565986 4.402180 4.855898 22 H 3.383419 4.565986 2.929405 4.855887 4.402172 23 H 4.742109 6.132438 3.911001 3.526998 2.190850 16 17 18 19 20 16 H 0.000000 17 H 1.803961 0.000000 18 H 2.888141 2.259827 0.000000 19 H 2.251083 2.888133 1.803961 0.000000 20 H 2.511930 2.499968 4.194655 4.196573 0.000000 21 H 4.022198 5.426910 5.974044 4.732005 3.992394 22 H 4.731983 5.974034 5.426903 4.022198 5.458674 23 H 4.196566 4.194662 2.499971 2.511926 5.020434 21 22 23 21 H 0.000000 22 H 2.760312 0.000000 23 H 5.458668 3.992373 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0984892 0.6547688 0.5558545 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2642290216 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= 0.000089 0.000000 -0.000078 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.938000481002E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-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 -0.000530159 0.000005944 0.000302819 2 6 -0.000530167 -0.000005946 0.000302825 3 6 -0.000328358 0.000009121 0.000164176 4 6 -0.000328366 -0.000009122 0.000164180 5 1 -0.000055808 -0.000001757 0.000038908 6 1 -0.000055813 0.000001757 0.000038911 7 6 0.000209930 -0.000006161 -0.000118500 8 6 0.000874984 0.000012639 -0.000408547 9 6 0.000874964 -0.000012635 -0.000408534 10 6 0.000209920 0.000006167 -0.000118476 11 8 -0.000258224 -0.000000004 0.000067106 12 8 -0.000034788 0.000028800 0.000007151 13 8 -0.000034793 -0.000028804 0.000007166 14 6 -0.000093770 -0.000004491 0.000012118 15 6 -0.000093777 0.000004490 0.000012122 16 1 -0.000014683 0.000001579 -0.000017707 17 1 0.000012083 0.000001410 0.000002756 18 1 0.000012082 -0.000001412 0.000002756 19 1 -0.000014683 -0.000001577 -0.000017705 20 1 -0.000026832 0.000000629 0.000013857 21 1 0.000116544 0.000014332 -0.000030617 22 1 0.000116546 -0.000014330 -0.000030620 23 1 -0.000026830 -0.000000628 0.000013856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874984 RMS 0.000213056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 61 Maximum DWI gradient std dev = 0.015971001 at pt 95 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 12.73337 # 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 -2.618750 0.724008 -0.502295 2 6 0 -2.618746 -0.724033 -0.502283 3 6 0 -2.003548 -1.408832 0.474704 4 6 0 -2.003558 1.408827 0.474683 5 1 0 -3.151233 1.231117 -1.320407 6 1 0 -3.151229 -1.231158 -1.320386 7 6 0 1.628782 1.136772 -0.381801 8 6 0 0.970126 0.674461 -1.644138 9 6 0 0.970131 -0.674466 -1.644136 10 6 0 1.628791 -1.136769 -0.381798 11 8 0 2.016057 0.000004 0.356889 12 8 0 1.879870 -2.221984 0.108448 13 8 0 1.879853 2.221991 0.108443 14 6 0 -1.278770 -0.760870 1.593146 15 6 0 -1.278782 0.760886 1.593138 16 1 0 -0.211406 -1.125463 1.573308 17 1 0 -1.722344 -1.129901 2.558886 18 1 0 -1.722371 1.129921 2.558870 19 1 0 -0.211423 1.125495 1.573308 20 1 0 -2.008003 -2.510204 0.494136 21 1 0 0.578383 -1.380185 -2.377282 22 1 0 0.578373 1.380176 -2.377286 23 1 0 -2.008020 2.510199 0.494097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448041 0.000000 3 C 2.425285 1.342357 0.000000 4 C 1.342357 2.425285 2.817659 0.000000 5 H 1.100003 2.185287 3.392483 2.138010 0.000000 6 H 2.185287 1.100003 2.138010 3.392483 2.462274 7 C 4.269241 4.638815 4.517469 3.741854 4.872210 8 C 3.766469 4.017414 4.203848 3.724445 4.171363 9 C 4.017411 3.766473 3.724452 4.203847 4.552108 10 C 4.638815 4.269243 3.741858 4.517474 5.416318 11 O 4.769047 4.769046 4.260977 4.260982 5.570444 12 O 5.411973 4.780627 3.984507 5.328971 6.267179 13 O 4.780625 5.411971 5.328961 3.984501 5.323088 14 C 2.896771 2.487512 1.481914 2.546343 3.995362 15 C 2.487512 2.896771 2.546343 1.481914 3.495131 16 H 3.677495 3.203827 2.121084 3.292629 4.750751 17 H 3.689356 3.215435 2.121484 3.296683 4.760782 18 H 3.215430 3.689348 3.296676 2.121483 4.135297 19 H 3.203832 3.677503 3.292636 2.121085 4.126406 20 H 3.438897 2.134541 1.101552 3.919082 4.312427 21 H 4.262026 3.764013 3.847209 4.751707 4.673962 22 H 3.764006 4.262030 4.751708 3.847196 3.879327 23 H 2.134541 3.438897 3.919082 1.101552 2.497081 6 7 8 9 10 6 H 0.000000 7 C 5.416322 0.000000 8 C 4.552117 1.497015 0.000000 9 C 4.171370 2.303887 1.348927 0.000000 10 C 4.872211 2.273541 2.303887 1.497015 0.000000 11 O 5.570445 1.409924 2.356474 2.356474 1.409924 12 O 5.323088 3.403620 3.505508 2.508782 1.216994 13 O 6.267182 1.216994 2.508782 3.505508 3.403620 14 C 3.495131 3.994411 4.194964 3.942717 3.534914 15 C 3.995362 3.534912 3.942717 4.194972 3.994427 16 H 4.126402 3.510904 3.871396 3.457076 2.684938 17 H 4.135301 5.001549 5.307591 5.012209 4.458449 18 H 4.760772 4.458454 5.012211 5.307602 5.001569 19 H 4.750761 2.684945 3.457086 3.871417 3.510934 20 H 2.497081 5.224358 4.856291 4.100174 3.984954 21 H 3.879336 3.379402 2.216424 1.090417 2.268164 22 H 4.673974 2.268164 1.090417 2.216424 3.379402 23 H 4.312427 3.984950 4.100163 4.856286 5.224362 11 12 13 14 15 11 O 0.000000 12 O 2.239978 0.000000 13 O 2.239978 4.443974 0.000000 14 C 3.600437 3.783674 4.591154 0.000000 15 C 3.600447 4.591177 3.783664 1.521756 0.000000 16 H 2.776319 2.778779 4.210064 1.128090 2.167486 17 H 4.483427 4.491463 5.496878 1.124987 2.168984 18 H 4.483444 5.496905 4.491461 2.168984 1.124987 19 H 2.776341 4.210099 2.778771 2.167486 1.128090 20 H 4.744792 3.917574 6.136599 2.190839 3.526983 21 H 3.383419 2.929394 4.565997 4.426836 4.878267 22 H 3.383419 4.565997 2.929394 4.878257 4.426829 23 H 4.744797 6.136609 3.917569 3.526983 2.190839 16 17 18 19 20 16 H 0.000000 17 H 1.803972 0.000000 18 H 2.888096 2.259821 0.000000 19 H 2.250957 2.888088 1.803972 0.000000 20 H 2.511948 2.500007 4.194666 4.196501 0.000000 21 H 4.036808 5.451766 5.996641 4.744406 4.026336 22 H 4.744383 5.996631 5.451760 4.036810 5.483563 23 H 4.196493 4.194674 2.500011 2.511944 5.020403 21 22 23 21 H 0.000000 22 H 2.760361 0.000000 23 H 5.483557 4.026316 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977692 0.6511510 0.5534315 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.9150808084 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= 0.000106 0.000000 -0.000082 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.939391635023E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.54D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.88D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-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 -0.000496361 0.000006497 0.000286795 2 6 -0.000496357 -0.000006498 0.000286793 3 6 -0.000301554 0.000009862 0.000149823 4 6 -0.000301548 -0.000009863 0.000149818 5 1 -0.000052279 -0.000001902 0.000037729 6 1 -0.000052273 0.000001902 0.000037727 7 6 0.000190942 -0.000005894 -0.000109488 8 6 0.000821566 0.000012753 -0.000371064 9 6 0.000821588 -0.000012746 -0.000371077 10 6 0.000190951 0.000005888 -0.000109511 11 8 -0.000254576 0.000000002 0.000055166 12 8 -0.000044812 0.000029499 0.000006655 13 8 -0.000044801 -0.000029496 0.000006637 14 6 -0.000075522 -0.000004818 0.000001838 15 6 -0.000075524 0.000004815 0.000001841 16 1 -0.000013692 0.000001639 -0.000017855 17 1 0.000013229 0.000001515 0.000001088 18 1 0.000013228 -0.000001513 0.000001089 19 1 -0.000013690 -0.000001640 -0.000017855 20 1 -0.000024535 0.000000681 0.000012646 21 1 0.000110279 0.000014495 -0.000025723 22 1 0.000110278 -0.000014496 -0.000025719 23 1 -0.000024537 -0.000000682 0.000012647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821588 RMS 0.000198888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.017443671 at pt 143 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 12.99867 # 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 -2.630345 0.724004 -0.495807 2 6 0 -2.630341 -0.724029 -0.495795 3 6 0 -2.010416 -1.408824 0.478191 4 6 0 -2.010427 1.408818 0.478170 5 1 0 -3.166642 1.231109 -1.311422 6 1 0 -3.166637 -1.231150 -1.311401 7 6 0 1.633304 1.136772 -0.384009 8 6 0 0.988655 0.674458 -1.653569 9 6 0 0.988660 -0.674462 -1.653567 10 6 0 1.633313 -1.136768 -0.384006 11 8 0 2.012167 0.000004 0.359023 12 8 0 1.879150 -2.221974 0.108891 13 8 0 1.879133 2.221981 0.108886 14 6 0 -1.280323 -0.760868 1.593158 15 6 0 -1.280334 0.760885 1.593150 16 1 0 -0.213034 -1.125402 1.568256 17 1 0 -1.719274 -1.129896 2.561010 18 1 0 -1.719301 1.129916 2.560994 19 1 0 -0.213050 1.125434 1.568255 20 1 0 -2.014690 -2.510190 0.497572 21 1 0 0.605199 -1.380208 -2.391063 22 1 0 0.605188 1.380199 -2.391067 23 1 0 -2.014707 2.510185 0.497533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448032 0.000000 3 C 2.425270 1.342348 0.000000 4 C 1.342348 2.425270 2.817643 0.000000 5 H 1.099999 2.185275 3.392465 2.138002 0.000000 6 H 2.185275 1.099999 2.138002 3.392465 2.462258 7 C 4.285041 4.653358 4.527708 3.754216 4.889629 8 C 3.800003 4.048868 4.228344 3.752077 4.206354 9 C 4.048865 3.800008 3.752085 4.228343 4.584190 10 C 4.653359 4.285043 3.754219 4.527714 5.431989 11 O 4.775754 4.775753 4.263822 4.263826 5.579074 12 O 5.420331 4.790093 3.990780 5.333651 6.277028 13 O 4.790091 5.420328 5.333640 3.990774 5.334692 14 C 2.896753 2.487494 1.481902 2.546329 3.995342 15 C 2.487495 2.896753 2.546329 1.481902 3.495112 16 H 3.677506 3.203869 2.121121 3.292595 4.750735 17 H 3.689325 3.215404 2.121485 3.296675 4.760771 18 H 3.215399 3.689317 3.296668 2.121484 4.135292 19 H 3.203874 3.677514 3.292602 2.121121 4.126428 20 H 3.438872 2.134520 1.101545 3.919059 4.312397 21 H 4.299820 3.806749 3.882639 4.780447 4.712896 22 H 3.806741 4.299823 4.780448 3.882625 3.926138 23 H 2.134520 3.438872 3.919059 1.101545 2.497060 6 7 8 9 10 6 H 0.000000 7 C 5.431992 0.000000 8 C 4.584197 1.497027 0.000000 9 C 4.206361 2.303891 1.348920 0.000000 10 C 4.889631 2.273539 2.303891 1.497027 0.000000 11 O 5.579074 1.409919 2.356478 2.356478 1.409919 12 O 5.334691 3.403610 3.505504 2.508789 1.216986 13 O 6.277030 1.216986 2.508789 3.505504 3.403610 14 C 3.495112 3.999931 4.213034 3.961941 3.541151 15 C 3.995342 3.541149 3.961939 4.213043 3.999946 16 H 4.126424 3.512510 3.881198 3.468077 2.687089 17 H 4.135296 5.005067 5.324589 5.030207 4.462399 18 H 4.760762 4.462404 5.030209 5.324599 5.005088 19 H 4.750745 2.687096 3.468086 3.881220 3.512540 20 H 2.497060 5.233104 4.877445 4.125216 3.996423 21 H 3.926148 3.379417 2.216436 1.090422 2.268162 22 H 4.712906 2.268162 1.090422 2.216436 3.379417 23 H 4.312397 3.996419 4.125205 4.877440 5.233108 11 12 13 14 15 11 O 0.000000 12 O 2.239965 0.000000 13 O 2.239965 4.443954 0.000000 14 C 3.597569 3.784197 4.591580 0.000000 15 C 3.597579 4.591602 3.784187 1.521753 0.000000 16 H 2.771336 2.776589 4.208550 1.128101 2.167447 17 H 4.477620 4.489341 5.495136 1.124988 2.168980 18 H 4.477637 5.495164 4.489339 2.168980 1.124988 19 H 2.771358 4.208584 2.776581 2.167447 1.128101 20 H 4.747194 3.923791 6.140551 2.190829 3.526968 21 H 3.383418 2.929384 4.566007 4.451157 4.900354 22 H 3.383418 4.566007 2.929384 4.900344 4.451149 23 H 4.747200 6.140561 3.923786 3.526968 2.190829 16 17 18 19 20 16 H 0.000000 17 H 1.803980 0.000000 18 H 2.888050 2.259813 0.000000 19 H 2.250836 2.888042 1.803980 0.000000 20 H 2.511965 2.500051 4.194680 4.196431 0.000000 21 H 4.051004 5.476209 6.018878 4.756467 4.060159 22 H 4.756444 6.018868 5.476202 4.051005 5.508459 23 H 4.196423 4.194688 2.500055 2.511961 5.020375 21 22 23 21 H 0.000000 22 H 2.760408 0.000000 23 H 5.508453 4.060139 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0971309 0.6476285 0.5510490 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5774939802 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= 0.000122 0.000000 -0.000087 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) = -0.940689946698E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. 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=2.68D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.54D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.84D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-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 -0.000464011 0.000007064 0.000271588 2 6 -0.000464017 -0.000007066 0.000271592 3 6 -0.000276638 0.000010620 0.000136536 4 6 -0.000276641 -0.000010621 0.000136538 5 1 -0.000048826 -0.000002053 0.000036605 6 1 -0.000048832 0.000002053 0.000036608 7 6 0.000173337 -0.000005588 -0.000101265 8 6 0.000771020 0.000012874 -0.000336128 9 6 0.000770998 -0.000012871 -0.000336114 10 6 0.000173327 0.000005596 -0.000101240 11 8 -0.000250308 -0.000000004 0.000043830 12 8 -0.000053546 0.000030219 0.000005864 13 8 -0.000053551 -0.000030223 0.000005881 14 6 -0.000059366 -0.000005147 -0.000007200 15 6 -0.000059372 0.000005146 -0.000007196 16 1 -0.000012885 0.000001707 -0.000017879 17 1 0.000014186 0.000001617 -0.000000488 18 1 0.000014183 -0.000001619 -0.000000488 19 1 -0.000012887 -0.000001705 -0.000017876 20 1 -0.000022412 0.000000737 0.000011532 21 1 0.000104326 0.000014672 -0.000021113 22 1 0.000104328 -0.000014670 -0.000021116 23 1 -0.000022410 -0.000000737 0.000011530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771020 RMS 0.000185616 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 = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.019062495 at pt 143 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 13.26397 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. 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 -2.374334 0.693511 -0.658435 2 6 0 -2.374331 -0.693535 -0.658423 3 6 0 -1.419279 -1.351690 0.133880 4 6 0 -1.419281 1.351682 0.133855 5 1 0 -2.989421 1.257393 -1.374373 6 1 0 -2.989413 -1.257432 -1.374353 7 6 0 1.359415 1.139806 -0.231105 8 6 0 0.214272 0.711600 -1.079832 9 6 0 0.214276 -0.711607 -1.079827 10 6 0 1.359425 -1.139802 -0.231105 11 8 0 2.011928 0.000005 0.280390 12 8 0 1.821545 -2.218576 0.105619 13 8 0 1.821523 2.218585 0.105620 14 6 0 -1.031220 -0.761097 1.446839 15 6 0 -1.031229 0.761114 1.446827 16 1 0 -0.021011 -1.145241 1.756528 17 1 0 -1.761242 -1.131948 2.219264 18 1 0 -1.761265 1.131967 2.219239 19 1 0 -0.021028 1.145274 1.756522 20 1 0 -1.275525 -2.440502 0.036238 21 1 0 -0.116426 -1.340991 -1.911121 22 1 0 -0.116416 1.340974 -1.911139 23 1 0 -1.275537 2.440495 0.036197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387047 0.000000 3 C 2.392225 1.404648 0.000000 4 C 1.404649 2.392225 2.703372 0.000000 5 H 1.099482 2.167266 3.398159 2.179215 0.000000 6 H 2.167265 1.099482 2.179214 3.398158 2.514825 7 C 3.784531 4.181459 3.749921 2.810559 4.498140 8 C 2.622744 2.975376 2.898060 2.133363 3.263172 9 C 2.975370 2.622745 2.133375 2.898050 3.771921 10 C 4.181460 3.784533 2.810570 3.749920 5.095691 11 O 4.538902 4.538902 3.690761 3.690759 5.415972 12 O 5.164246 4.529336 3.354882 4.821877 6.117036 13 O 4.529332 5.164242 4.821873 3.354867 5.124398 14 C 2.889986 2.498127 1.491057 2.517609 3.983477 15 C 2.498126 2.889984 2.517609 1.491058 3.469868 16 H 3.840727 3.402079 2.151920 3.289810 4.938283 17 H 3.462562 2.974755 2.124630 3.261025 4.486825 18 H 2.974744 3.462549 3.261017 2.124630 3.799756 19 H 3.402081 3.840731 3.289818 2.151921 4.315834 20 H 3.392932 2.177572 1.102593 3.796163 4.312967 21 H 3.287335 2.662064 2.424782 3.623513 3.910728 22 H 2.662081 3.287356 3.623533 2.424783 2.923912 23 H 2.177572 3.392933 3.796165 1.102593 2.515320 6 7 8 9 10 6 H 0.000000 7 C 5.095691 0.000000 8 C 3.771926 1.488304 0.000000 9 C 3.263172 2.336537 1.423207 0.000000 10 C 4.498138 2.279608 2.336536 1.488303 0.000000 11 O 5.415970 1.409449 2.363924 2.363923 1.409449 12 O 5.124396 3.406711 3.546061 2.501910 1.220938 13 O 6.117035 1.220939 2.501910 3.546062 3.406711 14 C 3.469869 3.484833 3.178702 2.817401 2.945182 15 C 3.983475 2.945173 2.817398 3.178706 3.484848 16 H 4.315833 3.328318 3.398257 2.878942 2.419983 17 H 3.799768 4.572054 4.264429 3.868250 3.967737 18 H 4.486812 3.967731 3.868246 4.264430 4.572071 19 H 4.938287 2.419982 2.878948 3.398272 3.328346 20 H 2.515319 4.453424 3.660718 2.540509 2.950636 21 H 2.923894 3.339897 2.239092 1.093863 2.245231 22 H 3.910750 2.245230 1.093864 2.239091 3.339891 23 H 4.312967 2.950629 2.540498 3.660710 4.453426 11 12 13 14 15 11 O 0.000000 12 O 2.233583 0.000000 13 O 2.233583 4.437161 0.000000 14 C 3.346733 3.472950 4.337685 0.000000 15 C 3.346740 4.337708 3.472931 1.522211 0.000000 16 H 2.761053 2.696769 4.175614 1.124275 2.179597 17 H 4.390599 4.299374 5.341326 1.125657 2.171005 18 H 4.390610 5.341353 4.299359 2.171004 1.125657 19 H 2.761072 4.175649 2.696751 2.179597 1.124275 20 H 4.101589 3.105787 5.594963 2.206781 3.507106 21 H 3.336297 2.931403 4.526971 3.528316 4.065898 22 H 3.336292 4.526964 2.931403 4.065905 3.528323 23 H 4.101590 5.594969 3.105776 3.507105 2.206781 16 17 18 19 20 16 H 0.000000 17 H 1.800751 0.000000 18 H 2.903147 2.263915 0.000000 19 H 2.290515 2.903139 1.800752 0.000000 20 H 2.492169 2.591108 4.214733 4.170244 0.000000 21 H 3.674108 4.450752 5.087326 4.431954 2.518857 22 H 4.431946 5.087340 4.450757 3.674117 4.408557 23 H 4.170236 4.214740 2.591109 2.492169 4.880997 21 22 23 21 H 0.000000 22 H 2.681965 0.000000 23 H 4.408539 2.518854 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2224870 0.8829832 0.6763557 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7670411863 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= 0.006912 0.000000 -0.003666 Rot= 0.999999 0.000000 0.001099 0.000000 Ang= 0.13 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) = -0.513203260011E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-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=1.03D-01 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=6.47D-04 Max=7.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.86D-05 Max=4.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.80D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.93D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.12D-08 Max=1.16D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.41D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.40D-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 -0.001853835 -0.002627835 -0.001602089 2 6 -0.001853791 0.002627869 -0.001601764 3 6 0.010181956 0.002185581 -0.004848154 4 6 0.010181676 -0.002185102 -0.004847881 5 1 -0.000439088 0.000105626 0.000544784 6 1 -0.000439416 -0.000105752 0.000544615 7 6 -0.000375623 0.000039021 -0.000183961 8 6 -0.007931429 0.004695835 0.006878952 9 6 -0.007930963 -0.004695692 0.006879102 10 6 -0.000376353 -0.000038982 -0.000183575 11 8 -0.000480805 0.000000243 -0.001041969 12 8 0.000207566 0.000231664 -0.000069973 13 8 0.000207458 -0.000232099 -0.000069997 14 6 -0.000213653 -0.000066720 0.000136243 15 6 -0.000213792 0.000066451 0.000135814 16 1 -0.000057491 0.000036831 0.000187071 17 1 -0.000145366 -0.000058426 -0.000206147 18 1 -0.000145254 0.000058507 -0.000206177 19 1 -0.000057433 -0.000036732 0.000187140 20 1 0.000029545 0.000100140 -0.000085733 21 1 0.000838499 0.000572496 -0.000230594 22 1 0.000838069 -0.000572628 -0.000230010 23 1 0.000029522 -0.000100294 -0.000085696 ------------------------------------------------------------------- Cartesian Forces: Max 0.010181956 RMS 0.002848069 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 = 0.000010513 at pt 4 Maximum DWI gradient std dev = 0.024363893 at pt 38 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 0.26534 # 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 -2.377304 0.688897 -0.660982 2 6 0 -2.377301 -0.688921 -0.660970 3 6 0 -1.402387 -1.347934 0.125698 4 6 0 -1.402390 1.347927 0.125673 5 1 0 -2.999256 1.260379 -1.364490 6 1 0 -2.999250 -1.260418 -1.364469 7 6 0 1.358765 1.139785 -0.231514 8 6 0 0.201227 0.718761 -1.067849 9 6 0 0.201231 -0.718768 -1.067844 10 6 0 1.358774 -1.139781 -0.231513 11 8 0 2.011344 0.000005 0.279117 12 8 0 1.821853 -2.218362 0.105571 13 8 0 1.821831 2.218371 0.105572 14 6 0 -1.031572 -0.761172 1.447055 15 6 0 -1.031581 0.761190 1.447043 16 1 0 -0.021891 -1.144478 1.760311 17 1 0 -1.764347 -1.133291 2.215380 18 1 0 -1.764369 1.133311 2.215355 19 1 0 -0.021908 1.144513 1.760305 20 1 0 -1.274957 -2.439697 0.034625 21 1 0 -0.101919 -1.333951 -1.921075 22 1 0 -0.101915 1.333935 -1.921089 23 1 0 -1.274969 2.439689 0.034585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377818 0.000000 3 C 2.391236 1.415487 0.000000 4 C 1.415488 2.391236 2.695861 0.000000 5 H 1.099245 2.163687 3.402051 2.185917 0.000000 6 H 2.163687 1.099245 2.185916 3.402051 2.520798 7 C 3.787605 4.181721 3.733672 2.791932 4.504500 8 C 2.610604 2.965793 2.875302 2.095694 3.259514 9 C 2.965788 2.610606 2.095706 2.875294 3.774670 10 C 4.181721 3.787607 2.791942 3.733671 5.102630 11 O 4.540770 4.540770 3.673423 3.673420 5.421816 12 O 5.164560 4.534278 3.339727 4.807761 6.124199 13 O 4.534273 5.164557 4.807756 3.339712 5.130469 14 C 2.890937 2.501994 1.492574 2.516317 3.982868 15 C 2.501993 2.890935 2.516317 1.492574 3.467803 16 H 3.843423 3.408532 2.149214 3.284799 4.940893 17 H 3.459703 2.974318 2.131633 3.264097 4.479969 18 H 2.974308 3.459691 3.264088 2.131632 3.788982 19 H 3.408534 3.843427 3.284806 2.149216 4.317681 20 H 3.389268 2.182711 1.102941 3.790860 4.315239 21 H 3.295016 2.679794 2.425014 3.615643 3.928728 22 H 2.679803 3.295032 3.615659 2.425009 2.951237 23 H 2.182712 3.389268 3.790861 1.102941 2.514229 6 7 8 9 10 6 H 0.000000 7 C 5.102632 0.000000 8 C 3.774677 1.488829 0.000000 9 C 3.259516 2.343833 1.437530 0.000000 10 C 4.504500 2.279566 2.343833 1.488828 0.000000 11 O 5.421816 1.409149 2.368006 2.368005 1.409149 12 O 5.130468 3.406644 3.553876 2.500420 1.221231 13 O 6.124199 1.221231 2.500421 3.553876 3.406645 14 C 3.467805 3.484959 3.167765 2.801128 2.945282 15 C 3.982866 2.945274 2.801124 3.167769 3.484973 16 H 4.317680 3.330381 3.394103 2.868706 2.423556 17 H 3.788993 4.572526 4.251255 3.849011 3.967520 18 H 4.479957 3.967515 3.849006 4.251256 4.572541 19 H 4.940898 2.423555 2.868712 3.394118 3.330408 20 H 2.514229 4.451967 3.656559 2.521143 2.949093 21 H 2.951228 3.332804 2.243551 1.094693 2.241862 22 H 3.928746 2.241862 1.094693 2.243550 3.332800 23 H 4.315240 2.949087 2.521132 3.656552 4.451968 11 12 13 14 15 11 O 0.000000 12 O 2.233199 0.000000 13 O 2.233199 4.436733 0.000000 14 C 3.347059 3.473473 4.338106 0.000000 15 C 3.347065 4.338129 3.473454 1.522362 0.000000 16 H 2.763661 2.700145 4.176868 1.124504 2.179262 17 H 4.391961 4.299943 5.342808 1.125058 2.171715 18 H 4.391971 5.342836 4.299927 2.171714 1.125058 19 H 2.763680 4.176904 2.700127 2.179262 1.124504 20 H 4.100206 3.105520 5.593990 2.207179 3.507111 21 H 3.329589 2.930934 4.519635 3.540710 4.074078 22 H 3.329585 4.519629 2.930935 4.074081 3.540711 23 H 4.100208 5.593996 3.105510 3.507111 2.207179 16 17 18 19 20 16 H 0.000000 17 H 1.800935 0.000000 18 H 2.903725 2.266602 0.000000 19 H 2.288991 2.903718 1.800935 0.000000 20 H 2.495147 2.588801 4.214438 4.170690 0.000000 21 H 3.687127 4.462532 5.095211 4.438665 2.534453 22 H 4.438654 5.095220 4.462530 3.687132 4.409211 23 H 4.170683 4.214445 2.588802 2.495146 4.879386 21 22 23 21 H 0.000000 22 H 2.667887 0.000000 23 H 4.409197 2.534445 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2247824 0.8851426 0.6772952 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9749733586 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= 0.000025 0.000000 -0.000034 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) = -0.541285453914E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.58D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.75D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.07D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.75D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.21D-07 Max=3.65D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=6.59D-08 Max=9.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.17D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.99D-09 Max=2.03D-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 -0.003280769 -0.004510065 -0.002896754 2 6 -0.003280881 0.004510036 -0.002896732 3 6 0.020121987 0.004656541 -0.010237531 4 6 0.020121857 -0.004656498 -0.010237316 5 1 -0.000961345 0.000268953 0.001088478 6 1 -0.000961383 -0.000268930 0.001088525 7 6 -0.000752131 0.000083758 -0.000294005 8 6 -0.015906581 0.008437470 0.014246164 9 6 -0.015906201 -0.008437482 0.014245884 10 6 -0.000752257 -0.000083786 -0.000293697 11 8 -0.000929399 0.000000009 -0.002161500 12 8 0.000493668 0.000439529 -0.000142862 13 8 0.000493752 -0.000439609 -0.000142909 14 6 -0.000350960 -0.000094429 0.000176901 15 6 -0.000350950 0.000094403 0.000176810 16 1 -0.000104426 0.000087697 0.000395760 17 1 -0.000317543 -0.000142642 -0.000437010 18 1 -0.000317517 0.000142644 -0.000437006 19 1 -0.000104420 -0.000087690 0.000395729 20 1 0.000046503 0.000165001 -0.000159151 21 1 0.001476349 0.000917322 -0.000659338 22 1 0.001476187 -0.000917244 -0.000659326 23 1 0.000046458 -0.000164989 -0.000159113 ------------------------------------------------------------------- Cartesian Forces: Max 0.020121987 RMS 0.005667746 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 = 0.000008150 at pt 13 Maximum DWI gradient std dev = 0.015283173 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 0.53059 # 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 -2.379983 0.685074 -0.663343 2 6 0 -2.379981 -0.685099 -0.663331 3 6 0 -1.385559 -1.344002 0.117080 4 6 0 -1.385562 1.343995 0.117055 5 1 0 -3.009361 1.263513 -1.353941 6 1 0 -3.009355 -1.263552 -1.353920 7 6 0 1.358087 1.139806 -0.231702 8 6 0 0.187977 0.725569 -1.055691 9 6 0 0.187981 -0.725576 -1.055687 10 6 0 1.358096 -1.139802 -0.231701 11 8 0 2.010785 0.000005 0.277726 12 8 0 1.822193 -2.218109 0.105474 13 8 0 1.822171 2.218117 0.105475 14 6 0 -1.031842 -0.761234 1.447108 15 6 0 -1.031851 0.761252 1.447096 16 1 0 -0.022862 -1.143641 1.764285 17 1 0 -1.767669 -1.134804 2.210892 18 1 0 -1.767691 1.134825 2.210867 19 1 0 -0.022879 1.143675 1.764279 20 1 0 -1.274358 -2.438565 0.033036 21 1 0 -0.088489 -1.326375 -1.929380 22 1 0 -0.088486 1.326359 -1.929393 23 1 0 -1.274371 2.438558 0.032996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370173 0.000000 3 C 2.390625 1.425506 0.000000 4 C 1.425507 2.390625 2.687996 0.000000 5 H 1.098924 2.161053 3.405843 2.192494 0.000000 6 H 2.161053 1.098924 2.192493 3.405844 2.527065 7 C 3.790285 4.182072 3.717330 2.773253 4.511022 8 C 2.598075 2.956067 2.852110 2.057622 3.255964 9 C 2.956063 2.598078 2.057634 2.852102 3.777357 10 C 4.182072 3.790287 2.773263 3.717330 5.109797 11 O 4.542442 4.542442 3.656134 3.656132 5.427767 12 O 5.165059 4.538661 3.324737 4.793580 6.131517 13 O 4.538657 5.165056 4.793575 3.324723 5.136620 14 C 2.891936 2.505439 1.494559 2.515183 3.981967 15 C 2.505437 2.891934 2.515183 1.494560 3.465346 16 H 3.846244 3.414614 2.147178 3.280038 4.943369 17 H 3.456604 2.972931 2.138650 3.267201 4.472333 18 H 2.972921 3.456593 3.267193 2.138650 3.777058 19 H 3.414616 3.846249 3.280045 2.147179 4.319343 20 H 3.385923 2.186772 1.103403 3.785127 4.317328 21 H 3.301473 2.695376 2.422952 3.605714 3.945902 22 H 2.695383 3.301488 3.605729 2.422947 2.977684 23 H 2.186772 3.385923 3.785128 1.103403 2.512870 6 7 8 9 10 6 H 0.000000 7 C 5.109799 0.000000 8 C 3.777363 1.489868 0.000000 9 C 3.255966 2.351116 1.451145 0.000000 10 C 4.511022 2.279608 2.351117 1.489867 0.000000 11 O 5.427766 1.408786 2.372145 2.372145 1.408786 12 O 5.136620 3.406563 3.561490 2.499319 1.221400 13 O 6.131517 1.221400 2.499320 3.561489 3.406564 14 C 3.465348 3.484841 3.156350 2.784460 2.945084 15 C 3.981965 2.945076 2.784457 3.156354 3.484855 16 H 4.319343 3.332434 3.389789 2.858579 2.427143 17 H 3.777069 4.572796 4.237465 3.829174 3.966950 18 H 4.472321 3.966945 3.829168 4.237466 4.572812 19 H 4.943374 2.427143 2.858584 3.389803 3.332461 20 H 2.512870 4.450235 3.651780 2.501616 2.947319 21 H 2.977676 3.325168 2.247274 1.095781 2.238198 22 H 3.945920 2.238198 1.095781 2.247273 3.325163 23 H 4.317329 2.947313 2.501606 3.651773 4.450237 11 12 13 14 15 11 O 0.000000 12 O 2.232771 0.000000 13 O 2.232771 4.436226 0.000000 14 C 3.347315 3.473900 4.338422 0.000000 15 C 3.347321 4.338446 3.473881 1.522486 0.000000 16 H 2.766497 2.703769 4.178184 1.124668 2.178826 17 H 4.393363 4.300401 5.344326 1.124439 2.172520 18 H 4.393373 5.344353 4.300385 2.172520 1.124439 19 H 2.766516 4.178220 2.703751 2.178826 1.124667 20 H 4.098617 3.105234 5.592713 2.207228 3.506737 21 H 3.322281 2.930278 4.511617 3.551052 4.080283 22 H 3.322278 4.511611 2.930279 4.080285 3.551052 23 H 4.098619 5.592719 3.105224 3.506737 2.207227 16 17 18 19 20 16 H 0.000000 17 H 1.801079 0.000000 18 H 2.904353 2.269629 0.000000 19 H 2.287316 2.904346 1.801079 0.000000 20 H 2.498059 2.585770 4.213721 4.170833 0.000000 21 H 3.698765 4.471935 5.100870 4.443936 2.548397 22 H 4.443925 5.100877 4.471932 3.698769 4.408183 23 H 4.170826 4.213727 2.585771 2.498058 4.877123 21 22 23 21 H 0.000000 22 H 2.652734 0.000000 23 H 4.408169 2.548388 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272261 0.8873815 0.6782383 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2025858181 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000007 0.000000 0.000003 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) = -0.586189446282E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.37D-04 Max=6.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.56D-05 Max=3.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.16D-06 Max=9.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.44D-07 Max=2.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.26D-08 Max=5.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.92D-09 Max=1.10D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.44D-09 Max=1.61D-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 -0.004090034 -0.005240918 -0.003680187 2 6 -0.004090141 0.005240888 -0.003680194 3 6 0.028063422 0.006884753 -0.015051097 4 6 0.028063465 -0.006884801 -0.015050951 5 1 -0.001395101 0.000420245 0.001580273 6 1 -0.001395132 -0.000420220 0.001580310 7 6 -0.001224278 0.000110438 -0.000070517 8 6 -0.022499171 0.010981067 0.020433436 9 6 -0.022498660 -0.010980960 0.020433253 10 6 -0.001224347 -0.000110443 -0.000070332 11 8 -0.001232219 0.000000005 -0.003309284 12 8 0.000798737 0.000654007 -0.000298385 13 8 0.000798853 -0.000654063 -0.000298454 14 6 -0.000346330 -0.000101366 -0.000091540 15 6 -0.000346321 0.000101356 -0.000091624 16 1 -0.000156085 0.000125379 0.000587180 17 1 -0.000486946 -0.000225875 -0.000700821 18 1 -0.000486922 0.000225867 -0.000700824 19 1 -0.000156081 -0.000125370 0.000587149 20 1 0.000106019 0.000246268 -0.000236608 21 1 0.001845690 0.001243478 -0.000817150 22 1 0.001845617 -0.001243474 -0.000817067 23 1 0.000105964 -0.000246264 -0.000236564 ------------------------------------------------------------------- Cartesian Forces: Max 0.028063465 RMS 0.007956608 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 = 0.000009898 at pt 28 Maximum DWI gradient std dev = 0.008926737 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 0.79585 # 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 -2.382301 0.682055 -0.665435 2 6 0 -2.382298 -0.682080 -0.665423 3 6 0 -1.368845 -1.339817 0.107974 4 6 0 -1.368848 1.339810 0.107950 5 1 0 -3.019576 1.266795 -1.342777 6 1 0 -3.019571 -1.266833 -1.342755 7 6 0 1.357277 1.139854 -0.231624 8 6 0 0.174556 0.731851 -1.043300 9 6 0 0.174560 -0.731858 -1.043295 10 6 0 1.357286 -1.139850 -0.231623 11 8 0 2.010258 0.000005 0.276176 12 8 0 1.822576 -2.217812 0.105313 13 8 0 1.822554 2.217820 0.105314 14 6 0 -1.032002 -0.761281 1.446922 15 6 0 -1.032011 0.761299 1.446910 16 1 0 -0.023979 -1.142799 1.768541 17 1 0 -1.771326 -1.136492 2.205596 18 1 0 -1.771347 1.136512 2.205571 19 1 0 -0.023996 1.142834 1.768534 20 1 0 -1.273325 -2.437002 0.031238 21 1 0 -0.076509 -1.318368 -1.935777 22 1 0 -0.076506 1.318352 -1.935790 23 1 0 -1.273338 2.436995 0.031199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364135 0.000000 3 C 2.390235 1.434520 0.000000 4 C 1.434521 2.390235 2.679627 0.000000 5 H 1.098559 2.159408 3.409401 2.198828 0.000000 6 H 2.159408 1.098559 2.198827 3.409402 2.533628 7 C 3.792388 4.182349 3.700788 2.754460 4.517479 8 C 2.585106 2.946098 2.828308 2.019179 3.252435 9 C 2.946093 2.585109 2.019192 2.828301 3.779790 10 C 4.182349 3.792390 2.754470 3.700788 5.116984 11 O 4.543830 4.543830 3.638922 3.638919 5.433691 12 O 5.165682 4.542408 3.309992 4.779317 6.138883 13 O 4.542404 5.165679 4.779312 3.309979 5.142728 14 C 2.892850 2.508301 1.496979 2.514139 3.980699 15 C 2.508299 2.892848 2.514139 1.496980 3.462412 16 H 3.849157 3.420250 2.145917 3.275604 4.945709 17 H 3.453002 2.970274 2.145541 3.270195 4.463728 18 H 2.970264 3.452991 3.270187 2.145541 3.763751 19 H 3.420251 3.849161 3.275611 2.145918 4.320777 20 H 3.382854 2.189729 1.104005 3.778799 4.319193 21 H 3.306378 2.708380 2.418163 3.593448 3.961863 22 H 2.708387 3.306393 3.593463 2.418157 3.002663 23 H 2.189729 3.382854 3.778800 1.104006 2.511280 6 7 8 9 10 6 H 0.000000 7 C 5.116987 0.000000 8 C 3.779796 1.491346 0.000000 9 C 3.252437 2.358164 1.463710 0.000000 10 C 4.517479 2.279704 2.358164 1.491345 0.000000 11 O 5.433691 1.408368 2.376219 2.376219 1.408369 12 O 5.142728 3.406457 3.568725 2.498663 1.221484 13 O 6.138884 1.221484 2.498663 3.568724 3.406458 14 C 3.462414 3.484320 3.144269 2.767280 2.944405 15 C 3.980697 2.944397 2.767276 3.144273 3.484334 16 H 4.320777 3.334522 3.385288 2.848633 2.430753 17 H 3.763761 4.572739 4.222852 3.808608 3.965887 18 H 4.463715 3.965882 3.808602 4.222854 4.572755 19 H 4.945713 2.430752 2.848638 3.385303 3.334549 20 H 2.511280 4.447816 3.645905 2.481634 2.944794 21 H 3.002656 3.317037 2.250099 1.097065 2.234228 22 H 3.961881 2.234228 1.097066 2.250098 3.317032 23 H 4.319193 2.944789 2.481624 3.645899 4.447818 11 12 13 14 15 11 O 0.000000 12 O 2.232293 0.000000 13 O 2.232293 4.435632 0.000000 14 C 3.347468 3.474192 4.338599 0.000000 15 C 3.347474 4.338623 3.474173 1.522580 0.000000 16 H 2.769706 2.707719 4.179686 1.124768 2.178339 17 H 4.394844 4.300764 5.345893 1.123819 2.173431 18 H 4.394855 5.345920 4.300748 2.173431 1.123819 19 H 2.769725 4.179721 2.707701 2.178339 1.124768 20 H 4.096451 3.104535 5.590825 2.206907 3.505922 21 H 3.314429 2.929432 4.503012 3.558927 4.084185 22 H 3.314425 4.503006 2.929433 4.084187 3.558926 23 H 4.096454 5.590832 3.104525 3.505922 2.206907 16 17 18 19 20 16 H 0.000000 17 H 1.801187 0.000000 18 H 2.905091 2.273004 0.000000 19 H 2.285633 2.905083 1.801187 0.000000 20 H 2.500809 2.582085 4.212571 4.170641 0.000000 21 H 3.708848 4.478443 5.103888 4.447717 2.559856 22 H 4.447706 5.103895 4.478439 3.708851 4.405027 23 H 4.170633 4.212577 2.582085 2.500808 4.873998 21 22 23 21 H 0.000000 22 H 2.636719 0.000000 23 H 4.405013 2.559846 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299009 0.8897454 0.6792098 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4586744916 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000040 0.000000 0.000038 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) = -0.644099465114E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=9.59D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.38D-06 Max=7.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.97D-07 Max=1.53D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.91D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.67D-08 Max=2.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.34D-09 Max=5.73D-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 -0.004269460 -0.005072782 -0.003942687 2 6 -0.004269577 0.005072750 -0.003942696 3 6 0.033835234 0.008827014 -0.019138535 4 6 0.033835406 -0.008827143 -0.019138434 5 1 -0.001709324 0.000541622 0.001998640 6 1 -0.001709349 -0.000541588 0.001998671 7 6 -0.001826418 0.000141248 0.000456641 8 6 -0.027545769 0.012250982 0.025343983 9 6 -0.027545191 -0.012250824 0.025343781 10 6 -0.001826450 -0.000141236 0.000456769 11 8 -0.001389719 0.000000003 -0.004449232 12 8 0.001096133 0.000882629 -0.000538118 13 8 0.001096273 -0.000882660 -0.000538185 14 6 -0.000189034 -0.000088624 -0.000649193 15 6 -0.000189016 0.000088612 -0.000649296 16 1 -0.000212439 0.000144419 0.000755745 17 1 -0.000650799 -0.000300946 -0.000989777 18 1 -0.000650776 0.000300933 -0.000989789 19 1 -0.000212437 -0.000144407 0.000755715 20 1 0.000219805 0.000349212 -0.000329835 21 1 0.001946602 0.001508658 -0.000742231 22 1 0.001946555 -0.001508658 -0.000742149 23 1 0.000219748 -0.000349213 -0.000329788 ------------------------------------------------------------------- Cartesian Forces: Max 0.033835406 RMS 0.009680526 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 = 0.000008217 at pt 45 Maximum DWI gradient std dev = 0.005836416 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 1.06110 # 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 -2.384244 0.679721 -0.667247 2 6 0 -2.384241 -0.679746 -0.667235 3 6 0 -1.352288 -1.335390 0.098431 4 6 0 -1.352292 1.335382 0.098407 5 1 0 -3.029733 1.270176 -1.331088 6 1 0 -3.029728 -1.270214 -1.331067 7 6 0 1.356282 1.139917 -0.231261 8 6 0 0.161026 0.737585 -1.030680 9 6 0 0.161030 -0.737592 -1.030675 10 6 0 1.356291 -1.139913 -0.231260 11 8 0 2.009771 0.000005 0.274459 12 8 0 1.823002 -2.217473 0.105080 13 8 0 1.822980 2.217482 0.105081 14 6 0 -1.032037 -0.761313 1.446455 15 6 0 -1.032046 0.761331 1.446443 16 1 0 -0.025260 -1.142019 1.773052 17 1 0 -1.775334 -1.138319 2.199436 18 1 0 -1.775356 1.138339 2.199411 19 1 0 -0.025277 1.142053 1.773045 20 1 0 -1.271705 -2.435009 0.029144 21 1 0 -0.066203 -1.310099 -1.940218 22 1 0 -0.066200 1.310083 -1.940230 23 1 0 -1.271718 2.435002 0.029105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359467 0.000000 3 C 2.389951 1.442581 0.000000 4 C 1.442582 2.389952 2.670772 0.000000 5 H 1.098170 2.158601 3.412670 2.204885 0.000000 6 H 2.158600 1.098170 2.204884 3.412671 2.540391 7 C 3.793863 4.182434 3.684045 2.735554 4.523684 8 C 2.571736 2.935865 2.803967 1.980487 3.248821 9 C 2.935861 2.571739 1.980499 2.803960 3.781845 10 C 4.182434 3.793865 2.735564 3.684045 5.123998 11 O 4.544908 4.544908 3.621837 3.621835 5.439459 12 O 5.166347 4.545544 3.295540 4.765010 6.146163 13 O 4.545540 5.166344 4.765005 3.295526 5.148669 14 C 2.893576 2.510537 1.499764 2.513151 3.979005 15 C 2.510535 2.893574 2.513151 1.499765 3.458953 16 H 3.852091 3.425418 2.145403 3.271539 4.947851 17 H 3.448755 2.966287 2.152214 3.272994 4.454096 18 H 2.966278 3.448744 3.272985 2.152214 3.749035 19 H 3.425420 3.852095 3.271546 2.145404 4.321900 20 H 3.379977 2.191718 1.104743 3.771888 4.320797 21 H 3.309555 2.718663 2.410549 3.578909 3.976351 22 H 2.718670 3.309569 3.578923 2.410542 3.025752 23 H 2.191718 3.379978 3.771889 1.104743 2.509494 6 7 8 9 10 6 H 0.000000 7 C 5.124001 0.000000 8 C 3.781851 1.493177 0.000000 9 C 3.248824 2.364895 1.475176 0.000000 10 C 4.523684 2.279830 2.364895 1.493176 0.000000 11 O 5.439459 1.407906 2.380183 2.380182 1.407907 12 O 5.148670 3.406321 3.575539 2.498427 1.221507 13 O 6.146163 1.221507 2.498428 3.575539 3.406321 14 C 3.458956 3.483313 3.131499 2.749572 2.943157 15 C 3.979004 2.943149 2.749567 3.131504 3.483327 16 H 4.321900 3.336639 3.380610 2.838865 2.434329 17 H 3.749046 4.572271 4.207392 3.787309 3.964260 18 H 4.454082 3.964255 3.787302 4.207394 4.572286 19 H 4.947855 2.434328 2.838869 3.380625 3.336666 20 H 2.509494 4.444571 3.638858 2.461132 2.941334 21 H 3.025745 3.308561 2.252088 1.098484 2.230020 22 H 3.976369 2.230019 1.098484 2.252087 3.308556 23 H 4.320797 2.941329 2.461122 3.638853 4.444574 11 12 13 14 15 11 O 0.000000 12 O 2.231766 0.000000 13 O 2.231767 4.434955 0.000000 14 C 3.347502 3.474325 4.338620 0.000000 15 C 3.347508 4.338643 3.474306 1.522644 0.000000 16 H 2.773328 2.711975 4.181431 1.124812 2.177850 17 H 4.396400 4.301037 5.347484 1.123212 2.174430 18 H 4.396410 5.347511 4.301021 2.174430 1.123212 19 H 2.773347 4.181466 2.711956 2.177850 1.124812 20 H 4.093599 3.103272 5.588247 2.206234 3.504677 21 H 3.306181 2.928424 4.494005 3.564204 4.085724 22 H 3.306177 4.494000 2.928425 4.085726 3.564203 23 H 4.093602 5.588254 3.103263 3.504676 2.206233 16 17 18 19 20 16 H 0.000000 17 H 1.801271 0.000000 18 H 2.905968 2.276658 0.000000 19 H 2.284072 2.905960 1.801271 0.000000 20 H 2.503331 2.577831 4.211002 4.170149 0.000000 21 H 3.717297 4.481893 5.104172 4.450061 2.568470 22 H 4.450050 5.104179 4.481889 3.717300 4.399703 23 H 4.170142 4.211008 2.577831 2.503330 4.870010 21 22 23 21 H 0.000000 22 H 2.620182 0.000000 23 H 4.399690 2.568461 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328305 0.8922477 0.6802179 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7457914855 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000070 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.711733507283E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=9.83D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.21D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.80D-06 Max=6.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.20D-07 Max=1.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.58D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=3.69D-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 -0.004025297 -0.004472887 -0.003848447 2 6 -0.004025423 0.004472861 -0.003848444 3 6 0.037971022 0.010506670 -0.022565635 4 6 0.037971299 -0.010506871 -0.022565565 5 1 -0.001917073 0.000633744 0.002347126 6 1 -0.001917097 -0.000633704 0.002347155 7 6 -0.002542827 0.000165003 0.001174393 8 6 -0.031358796 0.012654248 0.029268845 9 6 -0.031358175 -0.012654053 0.029268626 10 6 -0.002542833 -0.000164976 0.001174471 11 8 -0.001438452 0.000000004 -0.005549960 12 8 0.001371913 0.001109653 -0.000837070 13 8 0.001372079 -0.001109660 -0.000837137 14 6 0.000069813 -0.000065117 -0.001416011 15 6 0.000069844 0.000065096 -0.001416135 16 1 -0.000271692 0.000144855 0.000898526 17 1 -0.000803843 -0.000363354 -0.001286984 18 1 -0.000803820 0.000363337 -0.001287005 19 1 -0.000271694 -0.000144841 0.000898495 20 1 0.000371824 0.000461538 -0.000436302 21 1 0.001853746 0.001705762 -0.000523384 22 1 0.001853711 -0.001705762 -0.000523301 23 1 0.000371772 -0.000461545 -0.000436257 ------------------------------------------------------------------- Cartesian Forces: Max 0.037971299 RMS 0.010984561 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 = 0.000006020 at pt 45 Maximum DWI gradient std dev = 0.004191955 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.32636 # 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 -2.385830 0.677932 -0.668788 2 6 0 -2.385828 -0.677956 -0.668776 3 6 0 -1.335915 -1.330750 0.088524 4 6 0 -1.335918 1.330743 0.088499 5 1 0 -3.039684 1.273608 -1.318974 6 1 0 -3.039679 -1.273647 -1.318952 7 6 0 1.355074 1.139985 -0.230612 8 6 0 0.147448 0.742803 -1.017851 9 6 0 0.147453 -0.742810 -1.017847 10 6 0 1.355083 -1.139981 -0.230611 11 8 0 2.009328 0.000005 0.272578 12 8 0 1.823466 -2.217097 0.104770 13 8 0 1.823444 2.217105 0.104771 14 6 0 -1.031948 -0.761332 1.445688 15 6 0 -1.031957 0.761349 1.445676 16 1 0 -0.026709 -1.141349 1.777763 17 1 0 -1.779669 -1.140241 2.192431 18 1 0 -1.779690 1.140261 2.192405 19 1 0 -0.026726 1.141383 1.777756 20 1 0 -1.269452 -2.432622 0.026715 21 1 0 -0.057651 -1.301727 -1.942796 22 1 0 -0.057648 1.301711 -1.942808 23 1 0 -1.269465 2.432615 0.026676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355888 0.000000 3 C 2.389696 1.449814 0.000000 4 C 1.449815 2.389697 2.661493 0.000000 5 H 1.097769 2.158446 3.415635 2.210671 0.000000 6 H 2.158446 1.097769 2.210670 3.415635 2.547255 7 C 3.794714 4.182253 3.667124 2.716552 4.529490 8 C 2.558036 2.925388 2.779218 1.941663 3.245032 9 C 2.925384 2.558039 1.941676 2.779211 3.783446 10 C 4.182253 3.794716 2.716562 3.667124 5.130685 11 O 4.545676 4.545676 3.604918 3.604915 5.444963 12 O 5.166987 4.548129 3.281396 4.750699 6.153235 13 O 4.548125 5.166984 4.750694 3.281382 5.154343 14 C 2.894043 2.512151 1.502840 2.512197 3.976851 15 C 2.512149 2.894042 2.512197 1.502841 3.454949 16 H 3.854977 3.430120 2.145558 3.267855 4.949729 17 H 3.443800 2.961020 2.158619 3.275547 4.443453 18 H 2.961011 3.443788 3.275538 2.158620 3.732982 19 H 3.430122 3.854980 3.267862 2.145560 4.322630 20 H 3.377214 2.192910 1.105604 3.764459 4.322123 21 H 3.310976 2.726284 2.400221 3.562306 3.989239 22 H 2.726290 3.310991 3.562320 2.400214 3.046719 23 H 2.192910 3.377214 3.764460 1.105604 2.507538 6 7 8 9 10 6 H 0.000000 7 C 5.130687 0.000000 8 C 3.783451 1.495279 0.000000 9 C 3.245036 2.371288 1.485614 0.000000 10 C 4.529490 2.279966 2.371288 1.495278 0.000000 11 O 5.444963 1.407410 2.384021 2.384020 1.407410 12 O 5.154344 3.406152 3.581945 2.498562 1.221491 13 O 6.153235 1.221491 2.498562 3.581944 3.406153 14 C 3.454951 3.481790 3.118080 2.731361 2.941305 15 C 3.976849 2.941296 2.731356 3.118084 3.481804 16 H 4.322630 3.338769 3.375769 2.829240 2.437810 17 H 3.732992 4.571343 4.191127 3.765319 3.962045 18 H 4.443439 3.962040 3.765313 4.191128 4.571359 19 H 4.949732 2.437809 2.829244 3.375784 3.338796 20 H 2.507538 4.440481 3.630709 2.440121 2.936890 21 H 3.046713 3.299897 2.253374 1.099994 2.225659 22 H 3.989257 2.225658 1.099994 2.253372 3.299892 23 H 4.322123 2.936885 2.440111 3.630704 4.440484 11 12 13 14 15 11 O 0.000000 12 O 2.231198 0.000000 13 O 2.231198 4.434203 0.000000 14 C 3.347413 3.474291 4.338480 0.000000 15 C 3.347419 4.338503 3.474272 1.522681 0.000000 16 H 2.777357 2.716484 4.183441 1.124807 2.177398 17 H 4.398010 4.301223 5.349067 1.122623 2.175491 18 H 4.398019 5.349094 4.301207 2.175491 1.122623 19 H 2.777376 4.183477 2.716466 2.177398 1.124807 20 H 4.090051 3.101400 5.584986 2.205245 3.503043 21 H 3.297695 2.927291 4.484778 3.566947 4.085009 22 H 3.297691 4.484772 2.927292 4.085011 3.566945 23 H 4.090054 5.584993 3.101392 3.503042 2.205244 16 17 18 19 20 16 H 0.000000 17 H 1.801338 0.000000 18 H 2.906994 2.280502 0.000000 19 H 2.282732 2.906987 1.801338 0.000000 20 H 2.505587 2.573110 4.209044 4.169415 0.000000 21 H 3.724142 4.482357 5.101825 4.451095 2.574172 22 H 4.451084 5.101832 4.482353 3.724145 4.392349 23 H 4.169408 4.209050 2.573109 2.505586 4.865237 21 22 23 21 H 0.000000 22 H 2.603438 0.000000 23 H 4.392337 2.574162 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360134 0.8948881 0.6812644 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0638024970 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000099 0.000000 0.000094 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.786814381309E-01 A.U. after 13 cycles NFock= 12 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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.95D-07 Max=1.10D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.35D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.98D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=3.64D-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 -0.003554901 -0.003771139 -0.003556883 2 6 -0.003555038 0.003771122 -0.003556868 3 6 0.040996353 0.011943223 -0.025425269 4 6 0.040996689 -0.011943482 -0.025425207 5 1 -0.002041840 0.000702289 0.002637485 6 1 -0.002041864 -0.000702243 0.002637513 7 6 -0.003331327 0.000175498 0.001986460 8 6 -0.034266586 0.012593670 0.032483399 9 6 -0.034265962 -0.012593451 0.032483175 10 6 -0.003331310 -0.000175462 0.001986498 11 8 -0.001418999 0.000000008 -0.006592537 12 8 0.001616688 0.001324159 -0.001171389 13 8 0.001616881 -0.001324144 -0.001171455 14 6 0.000378588 -0.000037373 -0.002308433 15 6 0.000378630 0.000037338 -0.002308578 16 1 -0.000331813 0.000129859 0.001014653 17 1 -0.000942140 -0.000411863 -0.001578512 18 1 -0.000942117 0.000411842 -0.001578541 19 1 -0.000331817 -0.000129843 0.001014622 20 1 0.000540909 0.000571210 -0.000548765 21 1 0.001645072 0.001844083 -0.000236363 22 1 0.001645043 -0.001844081 -0.000236281 23 1 0.000540862 -0.000571221 -0.000548721 ------------------------------------------------------------------- Cartesian Forces: Max 0.040996689 RMS 0.012002033 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 = 0.000004278 at pt 45 Maximum DWI gradient std dev = 0.003073199 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.59162 # 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 -2.387092 0.676556 -0.670081 2 6 0 -2.387090 -0.676581 -0.670069 3 6 0 -1.319732 -1.325938 0.078329 4 6 0 -1.319735 1.325931 0.078304 5 1 0 -3.049325 1.277057 -1.306515 6 1 0 -3.049320 -1.277095 -1.306493 7 6 0 1.353646 1.140052 -0.229691 8 6 0 0.133873 0.747572 -1.004838 9 6 0 0.133879 -0.747579 -1.004834 10 6 0 1.353655 -1.140048 -0.229690 11 8 0 2.008928 0.000005 0.270543 12 8 0 1.823961 -2.216688 0.104384 13 8 0 1.823939 2.216696 0.104385 14 6 0 -1.031743 -0.761338 1.444622 15 6 0 -1.031752 0.761356 1.444610 16 1 0 -0.028325 -1.140822 1.782608 17 1 0 -1.784286 -1.142217 2.184637 18 1 0 -1.784307 1.142237 2.184611 19 1 0 -0.028342 1.140856 1.782600 20 1 0 -1.266589 -2.429901 0.023950 21 1 0 -0.050794 -1.293365 -1.943702 22 1 0 -0.050791 1.293349 -1.943714 23 1 0 -1.266602 2.429894 0.023911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353137 0.000000 3 C 2.389426 1.456370 0.000000 4 C 1.456371 2.389427 2.651869 0.000000 5 H 1.097361 2.158777 3.418313 2.216212 0.000000 6 H 2.158777 1.097361 2.216211 3.418314 2.554152 7 C 3.794982 4.181769 3.650059 2.697476 4.534807 8 C 2.544086 2.914710 2.754208 1.902807 3.241006 9 C 2.914706 2.544089 1.902821 2.754201 3.784567 10 C 4.181768 3.794984 2.697486 3.650059 5.136943 11 O 4.546151 4.546151 3.588182 3.588180 5.450129 12 O 5.167555 4.550237 3.267556 4.736418 6.160017 13 O 4.550233 5.167552 4.736413 3.267543 5.159677 14 C 2.894215 2.513179 1.506144 2.511266 3.974223 15 C 2.513177 2.894213 2.511265 1.506145 3.450397 16 H 3.857762 3.434372 2.146292 3.264546 4.951288 17 H 3.438128 2.954578 2.164740 3.277834 4.431856 18 H 2.954568 3.438116 3.277826 2.164740 3.715697 19 H 3.434373 3.857765 3.264553 2.146293 4.322907 20 H 3.374505 2.193471 1.106578 3.756601 4.323173 21 H 3.310739 2.731455 2.387441 3.543929 4.000533 22 H 2.731461 3.310753 3.543943 2.387434 3.065533 23 H 2.193471 3.374505 3.756602 1.106578 2.505428 6 7 8 9 10 6 H 0.000000 7 C 5.136946 0.000000 8 C 3.784573 1.497578 0.000000 9 C 3.241009 2.377357 1.495150 0.000000 10 C 4.534807 2.280101 2.377358 1.497577 0.000000 11 O 5.450129 1.406889 2.387736 2.387735 1.406889 12 O 5.159678 3.405952 3.587981 2.499005 1.221452 13 O 6.160017 1.221452 2.499005 3.587980 3.405952 14 C 3.450400 3.479753 3.104082 2.712692 2.938854 15 C 3.974221 2.938846 2.712687 3.104087 3.479767 16 H 4.322907 3.340894 3.370785 2.819713 2.441149 17 H 3.715708 4.569939 4.174133 3.742702 3.959249 18 H 4.431843 3.959243 3.742695 4.174135 4.569954 19 H 4.951292 2.441148 2.819716 3.370800 3.340921 20 H 2.505428 4.435598 3.621606 2.418659 2.931506 21 H 3.065528 3.291171 2.254105 1.101572 2.221221 22 H 4.000551 2.221220 1.101572 2.254104 3.291166 23 H 4.323173 2.931502 2.418649 3.621601 4.435600 11 12 13 14 15 11 O 0.000000 12 O 2.230594 0.000000 13 O 2.230594 4.433384 0.000000 14 C 3.347205 3.474093 4.338184 0.000000 15 C 3.347211 4.338207 3.474074 1.522694 0.000000 16 H 2.781766 2.721192 4.185719 1.124762 2.177013 17 H 4.399647 4.301324 5.350611 1.122057 2.176588 18 H 4.399657 5.350638 4.301308 2.176588 1.122057 19 H 2.781785 4.185754 2.721174 2.177013 1.124761 20 H 4.085861 3.098940 5.581102 2.203988 3.501077 21 H 3.289095 2.926071 4.475468 3.567360 4.082256 22 H 3.289091 4.475462 2.926072 4.082257 3.567358 23 H 4.085864 5.581109 3.098932 3.501077 2.203987 16 17 18 19 20 16 H 0.000000 17 H 1.801396 0.000000 18 H 2.908167 2.284454 0.000000 19 H 2.281678 2.908160 1.801396 0.000000 20 H 2.507568 2.568016 4.206739 4.168502 0.000000 21 H 3.729499 4.480070 5.097077 4.450985 2.577116 22 H 4.450973 5.097084 4.480065 3.729501 4.383201 23 H 4.168495 4.206745 2.568015 2.507567 4.859794 21 22 23 21 H 0.000000 22 H 2.586714 0.000000 23 H 4.383189 2.577107 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394318 0.8976575 0.6823469 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4108670497 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000123 0.000000 0.000114 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.867766763332E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.04D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.77D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=3.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.07D-07 Max=9.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.83D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=3.45D-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 -0.002983850 -0.003117844 -0.003170200 2 6 -0.002983995 0.003117837 -0.003170170 3 6 0.043219632 0.013138341 -0.027770212 4 6 0.043219962 -0.013138630 -0.027770117 5 1 -0.002104505 0.000753211 0.002881089 6 1 -0.002104531 -0.000753159 0.002881117 7 6 -0.004147498 0.000173662 0.002828447 8 6 -0.036463995 0.012315415 0.035137343 9 6 -0.036463418 -0.012315197 0.035137146 10 6 -0.004147475 -0.000173621 0.002828462 11 8 -0.001364725 0.000000013 -0.007568321 12 8 0.001825680 0.001521206 -0.001523133 13 8 0.001825892 -0.001521167 -0.001523192 14 6 0.000700776 -0.000008816 -0.003258320 15 6 0.000700824 0.000008766 -0.003258483 16 1 -0.000391175 0.000103565 0.001105375 17 1 -0.001063729 -0.000447322 -0.001855412 18 1 -0.001063706 0.000447297 -0.001855447 19 1 -0.000391181 -0.000103547 0.001105344 20 1 0.000710270 0.000670838 -0.000660438 21 1 0.001380271 0.001937642 0.000069719 22 1 0.001380245 -0.001937638 0.000069799 23 1 0.000710231 -0.000670852 -0.000660397 ------------------------------------------------------------------- Cartesian Forces: Max 0.043219962 RMS 0.012804792 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 = 0.000003466 at pt 29 Maximum DWI gradient std dev = 0.002310316 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 1.85690 # 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 -2.388068 0.675489 -0.671152 2 6 0 -2.388065 -0.675513 -0.671140 3 6 0 -1.303742 -1.320995 0.067917 4 6 0 -1.303745 1.320987 0.067893 5 1 0 -3.058608 1.280506 -1.293753 6 1 0 -3.058603 -1.280544 -1.293731 7 6 0 1.351999 1.140114 -0.228514 8 6 0 0.120345 0.751962 -0.991662 9 6 0 0.120350 -0.751969 -0.991658 10 6 0 1.352009 -1.140111 -0.228513 11 8 0 2.008567 0.000005 0.268362 12 8 0 1.824482 -2.216250 0.103922 13 8 0 1.824460 2.216258 0.103923 14 6 0 -1.031432 -0.761334 1.443266 15 6 0 -1.031441 0.761351 1.443254 16 1 0 -0.030105 -1.140454 1.787535 17 1 0 -1.789146 -1.144216 2.176112 18 1 0 -1.789168 1.144236 2.176087 19 1 0 -0.030122 1.140488 1.787528 20 1 0 -1.263172 -2.426906 0.020865 21 1 0 -0.045480 -1.285071 -1.943164 22 1 0 -0.045478 1.285055 -1.943175 23 1 0 -1.263186 2.426899 0.020826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351002 0.000000 3 C 2.389128 1.462399 0.000000 4 C 1.462400 2.389129 2.641982 0.000000 5 H 1.096951 2.159464 3.420747 2.221545 0.000000 6 H 2.159464 1.096951 2.221544 3.420747 2.561050 7 C 3.794721 4.180969 3.632890 2.678348 4.539593 8 C 2.529962 2.903884 2.729081 1.863995 3.236720 9 C 2.903880 2.529966 1.864009 2.729074 3.785233 10 C 4.180969 3.794723 2.678358 3.632889 5.142729 11 O 4.546357 4.546357 3.571639 3.571637 5.454920 12 O 5.168023 4.551938 3.254007 4.722197 6.166470 13 O 4.551934 5.168020 4.722192 3.253993 5.164637 14 C 2.894078 2.513669 1.509621 2.510352 3.971124 15 C 2.513667 2.894076 2.510351 1.509622 3.445306 16 H 3.860412 3.438202 2.147518 3.261598 4.952496 17 H 3.431756 2.947072 2.170566 3.279852 4.419364 18 H 2.947062 3.431744 3.279844 2.170566 3.697274 19 H 3.438203 3.860415 3.261605 2.147519 4.322687 20 H 3.371815 2.193543 1.107655 3.748408 4.323970 21 H 3.309007 2.734467 2.372543 3.524077 4.010344 22 H 2.734473 3.309021 3.524091 2.372535 3.082324 23 H 2.193543 3.371815 3.748409 1.107656 2.503173 6 7 8 9 10 6 H 0.000000 7 C 5.142731 0.000000 8 C 3.785239 1.500010 0.000000 9 C 3.236724 2.383134 1.503931 0.000000 10 C 4.539593 2.280225 2.383135 1.500009 0.000000 11 O 5.454920 1.406349 2.391335 2.391334 1.406349 12 O 5.164638 3.405720 3.593698 2.499695 1.221400 13 O 6.166471 1.221400 2.499695 3.593697 3.405721 14 C 3.445309 3.477226 3.089584 2.693612 2.935832 15 C 3.971122 2.935823 2.693607 3.089589 3.477240 16 H 4.322687 3.343001 3.365682 2.810245 2.444318 17 H 3.697285 4.568062 4.156494 3.719517 3.955894 18 H 4.419350 3.955888 3.719510 4.156496 4.568077 19 H 4.952499 2.444317 2.810248 3.365697 3.343028 20 H 2.503174 4.430006 3.611722 2.396821 2.925270 21 H 3.082319 3.282453 2.254408 1.103205 2.216758 22 H 4.010361 2.216757 1.103205 2.254407 3.282448 23 H 4.323970 2.925266 2.396811 3.611717 4.430008 11 12 13 14 15 11 O 0.000000 12 O 2.229958 0.000000 13 O 2.229958 4.432508 0.000000 14 C 3.346884 3.473739 4.337743 0.000000 15 C 3.346889 4.337766 3.473720 1.522685 0.000000 16 H 2.786524 2.726056 4.188255 1.124682 2.176710 17 H 4.401293 4.301341 5.352094 1.121514 2.177702 18 H 4.401302 5.352120 4.301325 2.177702 1.121514 19 H 2.786543 4.188290 2.726038 2.176710 1.124682 20 H 4.081107 3.095946 5.576679 2.202512 3.498840 21 H 3.280454 2.924792 4.466155 3.565713 4.077719 22 H 3.280450 4.466149 2.924793 4.077720 3.565711 23 H 4.081110 5.576686 3.095938 3.498839 2.202511 16 17 18 19 20 16 H 0.000000 17 H 1.801453 0.000000 18 H 2.909481 2.288451 0.000000 19 H 2.280942 2.909474 1.801453 0.000000 20 H 2.509291 2.562623 4.204130 4.167471 0.000000 21 H 3.733533 4.475338 5.090207 4.449903 2.577590 22 H 4.449891 5.090213 4.475333 3.733535 4.372515 23 H 4.167464 4.204135 2.562622 2.509290 4.853805 21 22 23 21 H 0.000000 22 H 2.570126 0.000000 23 H 4.372503 2.577581 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2430618 0.9005436 0.6834607 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7844507860 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000144 0.000000 0.000129 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) = -0.953301545016E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-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=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=1.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=3.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.45D-07 Max=7.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-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 -0.002380713 -0.002556969 -0.002742754 2 6 -0.002380860 0.002556975 -0.002742712 3 6 0.044733647 0.014065294 -0.029586348 4 6 0.044733889 -0.014065573 -0.029586167 5 1 -0.002120316 0.000791002 0.003085923 6 1 -0.002120343 -0.000790945 0.003085953 7 6 -0.004952474 0.000163249 0.003660403 8 6 -0.037993224 0.011923816 0.037251317 9 6 -0.037992769 -0.011923635 0.037251206 10 6 -0.004952448 -0.000163200 0.003660403 11 8 -0.001297946 0.000000014 -0.008472529 12 8 0.001997999 0.001697994 -0.001878979 13 8 0.001998229 -0.001697936 -0.001879029 14 6 0.001012318 0.000019073 -0.004213651 15 6 0.001012373 -0.000019140 -0.004213819 16 1 -0.000448737 0.000069721 0.001172664 17 1 -0.001167989 -0.000471105 -0.002111677 18 1 -0.001167965 0.000471076 -0.002111715 19 1 -0.000448745 -0.000069701 0.001172630 20 1 0.000868616 0.000755404 -0.000766013 21 1 0.001099448 0.001998180 0.000365397 22 1 0.001099425 -0.001998174 0.000365473 23 1 0.000868583 -0.000755420 -0.000765974 ------------------------------------------------------------------- Cartesian Forces: Max 0.044733889 RMS 0.013406372 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 = 0.000003639 at pt 19 Maximum DWI gradient std dev = 0.001807135 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 2.12218 # 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 -2.388794 0.674649 -0.672030 2 6 0 -2.388791 -0.674674 -0.672018 3 6 0 -1.287939 -1.315960 0.057350 4 6 0 -1.287942 1.315953 0.057326 5 1 0 -3.067532 1.283961 -1.280679 6 1 0 -3.067527 -1.283998 -1.280656 7 6 0 1.350139 1.140171 -0.227095 8 6 0 0.106899 0.756040 -0.978339 9 6 0 0.106905 -0.756046 -0.978334 10 6 0 1.350149 -1.140167 -0.227094 11 8 0 2.008237 0.000005 0.266035 12 8 0 1.825023 -2.215784 0.103384 13 8 0 1.825002 2.215792 0.103385 14 6 0 -1.031028 -0.761320 1.441631 15 6 0 -1.031037 0.761338 1.441619 16 1 0 -0.032052 -1.140251 1.792518 17 1 0 -1.794229 -1.146219 2.166893 18 1 0 -1.794250 1.146238 2.166867 19 1 0 -0.032069 1.140286 1.792510 20 1 0 -1.259262 -2.423696 0.017476 21 1 0 -0.041508 -1.276850 -1.941404 22 1 0 -0.041506 1.276834 -1.941415 23 1 0 -1.259275 2.423689 0.017437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349323 0.000000 3 C 2.388808 1.468027 0.000000 4 C 1.468028 2.388808 2.631913 0.000000 5 H 1.096539 2.160418 3.422990 2.226706 0.000000 6 H 2.160417 1.096539 2.226705 3.422990 2.567959 7 C 3.793982 4.179859 3.615653 2.659186 4.543845 8 C 2.515737 2.892964 2.703962 1.825290 3.232201 9 C 2.892961 2.515740 1.825304 2.703955 3.785510 10 C 4.179858 3.793984 2.659195 3.615652 5.148042 11 O 4.546316 4.546316 3.555291 3.555288 5.459331 12 O 5.168377 4.553296 3.240731 4.708061 6.172595 13 O 4.553291 5.168374 4.708057 3.240718 5.169219 14 C 2.893631 2.513670 1.513229 2.509456 3.967554 15 C 2.513669 2.893629 2.509456 1.513230 3.439673 16 H 3.862912 3.441645 2.149171 3.259001 4.953330 17 H 3.424697 2.938584 2.176077 3.281598 4.405998 18 H 2.938574 3.424685 3.281590 2.176078 3.677742 19 H 3.441646 3.862916 3.259008 2.149172 4.321940 20 H 3.369125 2.193244 1.108824 3.739971 4.324553 21 H 3.305966 2.735634 2.355873 3.503020 4.018847 22 H 2.735640 3.305980 3.503033 2.355865 3.097330 23 H 2.193243 3.369125 3.739972 1.108824 2.500775 6 7 8 9 10 6 H 0.000000 7 C 5.148044 0.000000 8 C 3.785516 1.502521 0.000000 9 C 3.232205 2.388646 1.512086 0.000000 10 C 4.543846 2.280338 2.388648 1.502520 0.000000 11 O 5.459331 1.405791 2.394815 2.394814 1.405791 12 O 5.169220 3.405461 3.599140 2.500576 1.221341 13 O 6.172596 1.221341 2.500576 3.599139 3.405461 14 C 3.439675 3.474230 3.074657 2.674164 2.932264 15 C 3.967552 2.932256 2.674158 3.074661 3.474244 16 H 4.321941 3.345088 3.360487 2.800812 2.447307 17 H 3.677753 4.565721 4.138279 3.695808 3.952002 18 H 4.405985 3.951996 3.695800 4.138281 4.565735 19 H 4.953333 2.447306 2.800814 3.360501 3.345115 20 H 2.500776 4.423792 3.601216 2.374679 2.918267 21 H 3.097326 3.273764 2.254365 1.104883 2.212295 22 H 4.018864 2.212294 1.104884 2.254363 3.273758 23 H 4.324553 2.918263 2.374669 3.601211 4.423794 11 12 13 14 15 11 O 0.000000 12 O 2.229292 0.000000 13 O 2.229292 4.431576 0.000000 14 C 3.346458 3.473241 4.337166 0.000000 15 C 3.346463 4.337189 3.473222 1.522658 0.000000 16 H 2.791615 2.731057 4.191043 1.124573 2.176498 17 H 4.402935 4.301282 5.353505 1.120993 2.178820 18 H 4.402944 5.353531 4.301266 2.178820 1.120993 19 H 2.791633 4.191079 2.731038 2.176498 1.124573 20 H 4.075862 3.092478 5.571796 2.200863 3.496385 21 H 3.271789 2.923473 4.456857 3.562281 4.071637 22 H 3.271785 4.456850 2.923474 4.071637 3.562279 23 H 4.075866 5.571803 3.092470 3.496385 2.200863 16 17 18 19 20 16 H 0.000000 17 H 1.801516 0.000000 18 H 2.910930 2.292457 0.000000 19 H 2.280537 2.910923 1.801516 0.000000 20 H 2.510787 2.556977 4.201253 4.166379 0.000000 21 H 3.736432 4.468467 5.081471 4.448005 2.575925 22 H 4.447994 5.081478 4.468461 3.736433 4.360517 23 H 4.166372 4.201258 2.556976 2.510786 4.847384 21 22 23 21 H 0.000000 22 H 2.553685 0.000000 23 H 4.360505 2.575915 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2468809 0.9035338 0.6846001 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1821172382 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000161 0.000000 0.000140 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104207216359 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. 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=9.79D-02 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=5.93D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.86D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.22D-06 Max=2.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.03D-07 Max=6.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.65D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-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 -0.001781781 -0.002086493 -0.002299037 2 6 -0.001781925 0.002086512 -0.002298983 3 6 0.045463081 0.014664093 -0.030788592 4 6 0.045463120 -0.014664313 -0.030788250 5 1 -0.002099218 0.000818059 0.003255832 6 1 -0.002099245 -0.000817998 0.003255862 7 6 -0.005711471 0.000148821 0.004457280 8 6 -0.038764480 0.011426635 0.038737762 9 6 -0.038764231 -0.011426532 0.038737806 10 6 -0.005711455 -0.000148771 0.004457277 11 8 -0.001229508 0.000000016 -0.009298581 12 8 0.002135216 0.001851426 -0.002228220 13 8 0.002135461 -0.001851350 -0.002228261 14 6 0.001295354 0.000045465 -0.005133184 15 6 0.001295411 -0.000045549 -0.005133348 16 1 -0.000503796 0.000031177 0.001218012 17 1 -0.001254686 -0.000483962 -0.002341830 18 1 -0.001254660 0.000483928 -0.002341868 19 1 -0.000503806 -0.000031157 0.001217974 20 1 0.001008461 0.000819986 -0.000861337 21 1 0.000827872 0.002032646 0.000632458 22 1 0.000827854 -0.002032639 0.000632526 23 1 0.001008430 -0.000820000 -0.000861299 ------------------------------------------------------------------- Cartesian Forces: Max 0.045463120 RMS 0.013774970 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 = 0.000004374 at pt 28 Maximum DWI gradient std dev = 0.001498198 at pt 47 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.38746 # 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 -2.389303 0.673979 -0.672737 2 6 0 -2.389300 -0.674003 -0.672725 3 6 0 -1.272323 -1.310875 0.046677 4 6 0 -1.272326 1.310867 0.046653 5 1 0 -3.076144 1.287442 -1.267215 6 1 0 -3.076139 -1.287479 -1.267193 7 6 0 1.348065 1.140221 -0.225437 8 6 0 0.093576 0.759852 -0.964872 9 6 0 0.093582 -0.759859 -0.964868 10 6 0 1.348075 -1.140217 -0.225436 11 8 0 2.007931 0.000005 0.263548 12 8 0 1.825587 -2.215291 0.102768 13 8 0 1.825565 2.215299 0.102769 14 6 0 -1.030542 -0.761299 1.439721 15 6 0 -1.030551 0.761316 1.439709 16 1 0 -0.034179 -1.140216 1.797554 17 1 0 -1.799541 -1.148217 2.156968 18 1 0 -1.799562 1.148236 2.156942 19 1 0 -0.034196 1.140251 1.797546 20 1 0 -1.254899 -2.420320 0.013787 21 1 0 -0.038664 -1.268661 -1.938619 22 1 0 -0.038662 1.268645 -1.938630 23 1 0 -1.254913 2.420313 0.013748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347982 0.000000 3 C 2.388481 1.473357 0.000000 4 C 1.473358 2.388482 2.621742 0.000000 5 H 1.096126 2.161582 3.425103 2.231716 0.000000 6 H 2.161582 1.096126 2.231715 3.425103 2.574921 7 C 3.792806 4.178442 3.598382 2.640001 4.547593 8 C 2.501480 2.882008 2.678960 1.786754 3.227520 9 C 2.882004 2.501484 1.786767 2.678953 3.785501 10 C 4.178442 3.792808 2.640010 3.598382 5.152916 11 O 4.546046 4.546047 3.539140 3.539137 5.463383 12 O 5.168615 4.554364 3.227718 4.694039 6.178426 13 O 4.554359 5.168612 4.694035 3.227705 5.173444 14 C 2.892876 2.513219 1.516926 2.508579 3.963499 15 C 2.513217 2.892874 2.508579 1.516927 3.433467 16 H 3.865262 3.444739 2.151208 3.256758 4.953774 17 H 3.416935 2.929139 2.181226 3.283060 4.391717 18 H 2.929129 3.416923 3.283052 2.181226 3.657033 19 H 3.444740 3.865265 3.256765 2.151210 4.320633 20 H 3.366433 2.192667 1.110070 3.731373 4.324974 21 H 3.301788 2.735251 2.337755 3.480976 4.026255 22 H 2.735256 3.301802 3.480989 2.337746 3.110860 23 H 2.192666 3.366433 3.731374 1.110070 2.498228 6 7 8 9 10 6 H 0.000000 7 C 5.152918 0.000000 8 C 3.785506 1.505054 0.000000 9 C 3.227524 2.393907 1.519712 0.000000 10 C 4.547594 2.280439 2.393908 1.505053 0.000000 11 O 5.463383 1.405213 2.398153 2.398152 1.405213 12 O 5.173446 3.405173 3.604330 2.501593 1.221277 13 O 6.178426 1.221277 2.501593 3.604328 3.405174 14 C 3.433469 3.470778 3.059348 2.654374 2.928164 15 C 3.963497 2.928156 2.654368 3.059352 3.470792 16 H 4.320634 3.347161 3.355232 2.791410 2.450126 17 H 3.657044 4.562919 4.119528 3.671593 3.947581 18 H 4.391703 3.947576 3.671585 4.119529 4.562934 19 H 4.953778 2.450125 2.791413 3.355246 3.347188 20 H 2.498230 4.417025 3.590217 2.352296 2.910561 21 H 3.110855 3.265076 2.254005 1.106598 2.207836 22 H 4.026272 2.207835 1.106599 2.254003 3.265071 23 H 4.324973 2.910557 2.352286 3.590212 4.417028 11 12 13 14 15 11 O 0.000000 12 O 2.228595 0.000000 13 O 2.228595 4.430590 0.000000 14 C 3.345936 3.472608 4.336464 0.000000 15 C 3.345941 4.336487 3.472589 1.522615 0.000000 16 H 2.797051 2.736205 4.194095 1.124438 2.176381 17 H 4.404577 4.301155 5.354845 1.120495 2.179936 18 H 4.404586 5.354871 4.301139 2.179936 1.120495 19 H 2.797069 4.194130 2.736186 2.176381 1.124438 20 H 4.070187 3.088584 5.566520 2.199085 3.493765 21 H 3.263067 2.922122 4.447538 3.557305 4.064203 22 H 3.263063 4.447531 2.922123 4.064203 3.557302 23 H 4.070190 5.566527 3.088576 3.493765 2.199084 16 17 18 19 20 16 H 0.000000 17 H 1.801595 0.000000 18 H 2.912516 2.296453 0.000000 19 H 2.280467 2.912509 1.801595 0.000000 20 H 2.512101 2.551100 4.198139 4.165283 0.000000 21 H 3.738383 4.459712 5.071072 4.445426 2.572438 22 H 4.445414 5.071079 4.459706 3.738385 4.347370 23 H 4.165276 4.198144 2.551098 2.512100 4.840633 21 22 23 21 H 0.000000 22 H 2.537306 0.000000 23 H 4.347359 2.572428 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2508735 0.9066183 0.6857595 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6020404025 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000177 0.000000 0.000149 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) = -0.113242076312 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.96D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.75D-07 Max=5.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.66D-08 Max=8.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.21D-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 -0.001208835 -0.001689731 -0.001846597 2 6 -0.001208961 0.001689765 -0.001846535 3 6 0.045211798 0.014842692 -0.031229783 4 6 0.045211512 -0.014842794 -0.031229205 5 1 -0.002047002 0.000834538 0.003390337 6 1 -0.002047027 -0.000834473 0.003390369 7 6 -0.006389232 0.000135149 0.005201237 8 6 -0.038586395 0.010772272 0.039424350 9 6 -0.038586454 -0.010772298 0.039424629 10 6 -0.006389236 -0.000135103 0.005201245 11 8 -0.001159137 0.000000015 -0.010033870 12 8 0.002240112 0.001976428 -0.002560821 13 8 0.002240369 -0.001976338 -0.002560851 14 6 0.001532834 0.000069274 -0.005980034 15 6 0.001532883 -0.000069372 -0.005980175 16 1 -0.000555742 -0.000010071 0.001241703 17 1 -0.001323114 -0.000485367 -0.002538946 18 1 -0.001323084 0.000485327 -0.002538978 19 1 -0.000555752 0.000010092 0.001241661 20 1 0.001123894 0.000858491 -0.000942677 21 1 0.000581360 0.002042790 0.000857762 22 1 0.000581348 -0.002042786 0.000857816 23 1 0.001123863 -0.000858499 -0.000942638 ------------------------------------------------------------------- Cartesian Forces: Max 0.045211798 RMS 0.013845898 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= -0.0027089182 Current lowest Hessian eigenvalue = 0.0002322191 Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005514 at pt 28 Maximum DWI gradient std dev = 0.001351352 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.65275 # 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 -2.389622 0.673435 -0.673289 2 6 0 -2.389620 -0.673459 -0.673276 3 6 0 -1.256904 -1.305783 0.035939 4 6 0 -1.256907 1.305775 0.035916 5 1 0 -3.084536 1.290988 -1.253205 6 1 0 -3.084531 -1.291025 -1.253182 7 6 0 1.345765 1.140268 -0.223525 8 6 0 0.080428 0.763427 -0.951258 9 6 0 0.080433 -0.763434 -0.951253 10 6 0 1.345774 -1.140265 -0.223524 11 8 0 2.007644 0.000005 0.260871 12 8 0 1.826176 -2.214767 0.102066 13 8 0 1.826155 2.214776 0.102066 14 6 0 -1.029981 -0.761269 1.437524 15 6 0 -1.029990 0.761287 1.437512 16 1 0 -0.036521 -1.140355 1.802672 17 1 0 -1.805130 -1.150207 2.146269 18 1 0 -1.805151 1.150226 2.146243 19 1 0 -0.036538 1.140390 1.802664 20 1 0 -1.250100 -2.416828 0.009780 21 1 0 -0.036743 -1.260422 -1.934966 22 1 0 -0.036741 1.260406 -1.934976 23 1 0 -1.250114 2.416821 0.009741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.388170 1.478467 0.000000 4 C 1.478468 2.388171 2.611558 0.000000 5 H 1.095710 2.162933 3.427149 2.236577 0.000000 6 H 2.162933 1.095710 2.236576 3.427150 2.582014 7 C 3.791219 4.176719 3.581113 2.620802 4.550882 8 C 2.487270 2.871071 2.654174 1.748461 3.222808 9 C 2.871068 2.487273 1.748474 2.654168 3.785347 10 C 4.176719 3.791221 2.620811 3.581113 5.157411 11 O 4.545560 4.545560 3.523202 3.523199 5.467117 12 O 5.168737 4.555186 3.214967 4.680171 6.184026 13 O 4.555182 5.168734 4.680166 3.214954 5.177357 14 C 2.891804 2.512331 1.520667 2.507723 3.958912 15 C 2.512329 2.891802 2.507723 1.520669 3.426617 16 H 3.867467 3.447519 2.153612 3.254892 4.953807 17 H 3.408402 2.918690 2.185920 3.284202 4.376384 18 H 2.918680 3.408390 3.284195 2.185920 3.634953 19 H 3.447520 3.867470 3.254899 2.153614 4.318716 20 H 3.363751 2.191895 1.111374 3.722701 4.325296 21 H 3.296615 2.733571 2.318473 3.458112 4.032807 22 H 2.733576 3.296628 3.458125 2.318465 3.123268 23 H 2.191895 3.363751 3.722702 1.111375 2.495523 6 7 8 9 10 6 H 0.000000 7 C 5.157413 0.000000 8 C 3.785353 1.507542 0.000000 9 C 3.222812 2.398903 1.526861 0.000000 10 C 4.550883 2.280533 2.398904 1.507541 0.000000 11 O 5.467117 1.404608 2.401298 2.401297 1.404608 12 O 5.177359 3.404859 3.609262 2.502692 1.221209 13 O 6.184026 1.221208 2.502692 3.609260 3.404860 14 C 3.426619 3.466857 3.043679 2.634252 2.923514 15 C 3.958909 2.923505 2.634246 3.043684 3.466871 16 H 4.318717 3.349243 3.349953 2.782059 2.452796 17 H 3.634964 4.559642 4.100243 3.646859 3.942615 18 H 4.376370 3.942609 3.646852 4.100244 4.559657 19 H 4.953810 2.452795 2.782061 3.349968 3.349269 20 H 2.495524 4.409748 3.578815 2.329724 2.902173 21 H 3.123264 3.256328 2.253303 1.108340 2.203367 22 H 4.032824 2.203367 1.108341 2.253301 3.256323 23 H 4.325296 2.902170 2.329715 3.578810 4.409751 11 12 13 14 15 11 O 0.000000 12 O 2.227861 0.000000 13 O 2.227861 4.429543 0.000000 14 C 3.345328 3.471850 4.335643 0.000000 15 C 3.345333 4.335666 3.471831 1.522556 0.000000 16 H 2.802888 2.741544 4.197442 1.124278 2.176364 17 H 4.406240 4.300981 5.356127 1.120021 2.181051 18 H 4.406250 5.356153 4.300965 2.181051 1.120021 19 H 2.802906 4.197477 2.741526 2.176364 1.124278 20 H 4.064114 3.084287 5.560901 2.197222 3.491029 21 H 3.254212 2.920744 4.438117 3.550967 4.055546 22 H 3.254208 4.438111 2.920744 4.055546 3.550964 23 H 4.064118 5.560908 3.084279 3.491028 2.197221 16 17 18 19 20 16 H 0.000000 17 H 1.801703 0.000000 18 H 2.914250 2.300433 0.000000 19 H 2.280744 2.914243 1.801703 0.000000 20 H 2.513289 2.544990 4.194810 4.164248 0.000000 21 H 3.739566 4.449249 5.059125 4.442271 2.567400 22 H 4.442259 5.059132 4.449243 3.739567 4.333170 23 H 4.164241 4.194815 2.544988 2.513288 4.833649 21 22 23 21 H 0.000000 22 H 2.520827 0.000000 23 H 4.333159 2.567391 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550345 0.9097912 0.6869329 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0433087313 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000192 0.000000 0.000157 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) = -0.122220401385 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=9.75D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=5.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.35D-08 Max=8.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.52D-08 Max=9.61D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.92D-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 -0.000680065 -0.001348373 -0.001383584 2 6 -0.000680158 0.001348424 -0.001383520 3 6 0.043704904 0.014483514 -0.030717762 4 6 0.043704178 -0.014483437 -0.030716883 5 1 -0.001966316 0.000838188 0.003484354 6 1 -0.001966338 -0.000838123 0.003484390 7 6 -0.006944495 0.000127285 0.005875514 8 6 -0.037200226 0.009876529 0.039076742 9 6 -0.037200673 -0.009876733 0.039077322 10 6 -0.006944535 -0.000127249 0.005875550 11 8 -0.001075426 0.000000010 -0.010655791 12 8 0.002316015 0.002064522 -0.002865469 13 8 0.002316276 -0.002064421 -0.002865487 14 6 0.001704198 0.000088409 -0.006715510 15 6 0.001704229 -0.000088517 -0.006715610 16 1 -0.000603783 -0.000052619 0.001242372 17 1 -0.001371396 -0.000473175 -0.002692904 18 1 -0.001371362 0.000473128 -0.002692922 19 1 -0.000603792 0.000052640 0.001242325 20 1 0.001208672 0.000863009 -0.001005951 21 1 0.000370729 0.002025413 0.001029351 22 1 0.000370725 -0.002025415 0.001029387 23 1 0.001208639 -0.000863008 -0.001005911 ------------------------------------------------------------------- Cartesian Forces: Max 0.043704904 RMS 0.013533105 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 = 0.000006909 at pt 19 Maximum DWI gradient std dev = 0.001360924 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.91804 # 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 -2.389773 0.672988 -0.673690 2 6 0 -2.389771 -0.673013 -0.673678 3 6 0 -1.241708 -1.300739 0.025177 4 6 0 -1.241712 1.300731 0.025153 5 1 0 -3.092850 1.294656 -1.238382 6 1 0 -3.092845 -1.294693 -1.238359 7 6 0 1.343210 1.140316 -0.221315 8 6 0 0.067530 0.766762 -0.937478 9 6 0 0.067536 -0.766769 -0.937474 10 6 0 1.343219 -1.140312 -0.221313 11 8 0 2.007373 0.000005 0.257947 12 8 0 1.826806 -2.214207 0.101261 13 8 0 1.826784 2.214216 0.101261 14 6 0 -1.029354 -0.761233 1.435008 15 6 0 -1.029362 0.761250 1.434996 16 1 0 -0.039139 -1.140682 1.807931 17 1 0 -1.811093 -1.152186 2.134641 18 1 0 -1.811113 1.152205 2.134615 19 1 0 -0.039156 1.140718 1.807923 20 1 0 -1.244841 -2.413272 0.005402 21 1 0 -0.035554 -1.252011 -1.930560 22 1 0 -0.035552 1.251995 -1.930571 23 1 0 -1.244856 2.413264 0.005364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346001 0.000000 3 C 2.387900 1.483404 0.000000 4 C 1.483405 2.387901 2.601470 0.000000 5 H 1.095292 2.164470 3.429195 2.241265 0.000000 6 H 2.164470 1.095292 2.241265 3.429196 2.589349 7 C 3.789221 4.174678 3.563889 2.601595 4.553775 8 C 2.473200 2.860222 2.629709 1.710526 3.218263 9 C 2.860218 2.473203 1.710538 2.629703 3.785242 10 C 4.174678 3.789223 2.601604 3.563889 5.161609 11 O 4.544860 4.544860 3.507513 3.507511 5.470594 12 O 5.168750 4.555802 3.202498 4.666517 6.189489 13 O 4.555797 5.168748 4.666513 3.202485 5.181026 14 C 2.890388 2.510991 1.524397 2.506887 3.953696 15 C 2.510989 2.890386 2.506887 1.524398 3.418984 16 H 3.869538 3.450010 2.156386 3.253456 4.953387 17 H 3.398949 2.907083 2.190001 3.284956 4.359727 18 H 2.907073 3.398937 3.284948 2.190001 3.611128 19 H 3.450011 3.869541 3.253463 2.156388 4.316099 20 H 3.361106 2.191008 1.112713 3.714057 4.325605 21 H 3.290546 2.730811 2.298280 3.434549 4.038772 22 H 2.730816 3.290559 3.434562 2.298272 3.134966 23 H 2.191007 3.361106 3.714057 1.112713 2.492643 6 7 8 9 10 6 H 0.000000 7 C 5.161611 0.000000 8 C 3.785247 1.509897 0.000000 9 C 3.218267 2.403581 1.533531 0.000000 10 C 4.553776 2.280629 2.403582 1.509897 0.000000 11 O 5.470594 1.403964 2.404152 2.404151 1.403964 12 O 5.181028 3.404519 3.613891 2.503812 1.221131 13 O 6.189489 1.221131 2.503812 3.613889 3.404519 14 C 3.418987 3.462420 3.027642 2.613784 2.918253 15 C 3.953694 2.918245 2.613779 3.027646 3.462433 16 H 4.316100 3.351370 3.344696 2.772803 2.455350 17 H 3.611139 4.555844 4.080380 3.621557 3.937047 18 H 4.359713 3.937042 3.621550 4.080381 4.555858 19 H 4.953390 2.455349 2.772805 3.344710 3.351396 20 H 2.492645 4.401976 3.567066 2.307015 2.893075 21 H 3.134963 3.247421 2.252173 1.110094 2.198867 22 H 4.038789 2.198866 1.110095 2.252172 3.247415 23 H 4.325605 2.893071 2.307006 3.567061 4.401979 11 12 13 14 15 11 O 0.000000 12 O 2.227081 0.000000 13 O 2.227081 4.428423 0.000000 14 C 3.344647 3.470974 4.334709 0.000000 15 C 3.344653 4.334731 3.470955 1.522483 0.000000 16 H 2.809240 2.747167 4.201158 1.124090 2.176458 17 H 4.407971 4.300794 5.357372 1.119574 2.182165 18 H 4.407980 5.357398 4.300778 2.182165 1.119574 19 H 2.809258 4.201194 2.747148 2.176458 1.124090 20 H 4.057657 3.079583 5.554972 2.195323 3.488232 21 H 3.245098 2.919333 4.428469 3.543382 4.045720 22 H 3.245094 4.428462 2.919334 4.045720 3.543379 23 H 4.057661 5.554979 3.079576 3.488231 2.195322 16 17 18 19 20 16 H 0.000000 17 H 1.801858 0.000000 18 H 2.916153 2.304391 0.000000 19 H 2.281400 2.916146 1.801858 0.000000 20 H 2.514421 2.538629 4.191281 4.163364 0.000000 21 H 3.740150 4.437157 5.045643 4.438628 2.561025 22 H 4.438616 5.045649 4.437151 3.740151 4.317934 23 H 4.163357 4.191286 2.538627 2.514419 4.826536 21 22 23 21 H 0.000000 22 H 2.504006 0.000000 23 H 4.317923 2.561016 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2593729 0.9130517 0.6881136 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5060976285 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000209 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.130869587297 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.42D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.11D-08 Max=8.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.91D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.62D-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 -0.000217013 -0.001046492 -0.000902427 2 6 -0.000217051 0.001046563 -0.000902369 3 6 0.040631122 0.013455400 -0.029040277 4 6 0.040629898 -0.013455102 -0.029039076 5 1 -0.001857277 0.000823921 0.003527300 6 1 -0.001857293 -0.000823858 0.003527341 7 6 -0.007323360 0.000130781 0.006458786 8 6 -0.034320502 0.008645044 0.037422287 9 6 -0.034321366 -0.008645452 0.037423193 10 6 -0.007323443 -0.000130761 0.006458862 11 8 -0.000954103 -0.000000002 -0.011126529 12 8 0.002366566 0.002101885 -0.003127251 13 8 0.002366826 -0.002101779 -0.003127257 14 6 0.001781198 0.000098946 -0.007292870 15 6 0.001781197 -0.000099061 -0.007292907 16 1 -0.000646673 -0.000095270 0.001216581 17 1 -0.001395682 -0.000443307 -0.002788443 18 1 -0.001395643 0.000443251 -0.002788442 19 1 -0.000646680 0.000095291 0.001216528 20 1 0.001254526 0.000823845 -0.001045878 21 1 0.000205129 0.001972531 0.001134334 22 1 0.000205137 -0.001972544 0.001134346 23 1 0.001254486 -0.000823831 -0.001045833 ------------------------------------------------------------------- Cartesian Forces: Max 0.040631122 RMS 0.012741717 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 = 0.000008397 at pt 19 Maximum DWI gradient std dev = 0.001554656 at pt 17 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 3.18333 # 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 -2.389772 0.672617 -0.673931 2 6 0 -2.389770 -0.672642 -0.673919 3 6 0 -1.226800 -1.295824 0.014431 4 6 0 -1.226803 1.295817 0.014409 5 1 0 -3.101296 1.298519 -1.222315 6 1 0 -3.101292 -1.298555 -1.222293 7 6 0 1.340344 1.140373 -0.218720 8 6 0 0.055012 0.769821 -0.923503 9 6 0 0.055017 -0.769828 -0.923498 10 6 0 1.340353 -1.140369 -0.218719 11 8 0 2.007127 0.000005 0.254676 12 8 0 1.827498 -2.213601 0.100323 13 8 0 1.827477 2.213610 0.100324 14 6 0 -1.028669 -0.761192 1.432101 15 6 0 -1.028678 0.761209 1.432089 16 1 0 -0.042144 -1.141235 1.813432 17 1 0 -1.817602 -1.154141 2.121813 18 1 0 -1.817623 1.154160 2.121787 19 1 0 -0.042161 1.141270 1.813423 20 1 0 -1.239055 -2.409724 0.000551 21 1 0 -0.034908 -1.243259 -1.925481 22 1 0 -0.034906 1.243243 -1.925492 23 1 0 -1.239069 2.409717 0.000513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345259 0.000000 3 C 2.387699 1.488181 0.000000 4 C 1.488182 2.387700 2.591641 0.000000 5 H 1.094872 2.166214 3.431311 2.245711 0.000000 6 H 2.166214 1.094872 2.245710 3.431312 2.597074 7 C 3.786789 4.172286 3.546779 2.582393 4.556356 8 C 2.459411 2.849552 2.605696 1.673141 3.214201 9 C 2.849548 2.459414 1.673152 2.605690 3.785454 10 C 4.172286 3.786791 2.582401 3.546779 5.165620 11 O 4.543945 4.543946 3.492159 3.492157 5.473905 12 O 5.168664 4.556243 3.190364 4.653187 6.194947 13 O 4.556239 5.168662 4.653183 3.190353 5.184551 14 C 2.888560 2.509134 1.528030 2.506072 3.947672 15 C 2.509132 2.888558 2.506071 1.528031 3.410324 16 H 3.871484 3.452222 2.159562 3.252557 4.952431 17 H 3.388304 2.894016 2.193212 3.285192 4.341267 18 H 2.894007 3.388292 3.285185 2.193212 3.584924 19 H 3.452223 3.871487 3.252563 2.159564 4.312626 20 H 3.358557 2.190094 1.114054 3.705587 4.326016 21 H 3.283648 2.727157 2.277417 3.410380 4.044479 22 H 2.727162 3.283661 3.410392 2.277410 3.146469 23 H 2.190093 3.358557 3.705588 1.114054 2.489571 6 7 8 9 10 6 H 0.000000 7 C 5.165622 0.000000 8 C 3.785460 1.511988 0.000000 9 C 3.214205 2.407830 1.539649 0.000000 10 C 4.556357 2.280742 2.407831 1.511987 0.000000 11 O 5.473905 1.403261 2.406549 2.406548 1.403262 12 O 5.184553 3.404152 3.618112 2.504872 1.221035 13 O 6.194948 1.221035 2.504871 3.618111 3.404152 14 C 3.410327 3.457366 3.011186 2.592933 2.912259 15 C 3.947670 2.912250 2.592928 3.011190 3.457380 16 H 4.312628 3.353602 3.339519 2.763724 2.457832 17 H 3.584934 4.551429 4.059835 3.595597 3.930771 18 H 4.341254 3.930765 3.595590 4.059836 4.551444 19 H 4.952433 2.457830 2.763727 3.339533 3.353629 20 H 2.489572 4.393696 3.554995 2.284239 2.883173 21 H 3.146465 3.238217 2.250452 1.111842 2.194303 22 H 4.044496 2.194302 1.111843 2.250451 3.238212 23 H 4.326016 2.883170 2.284231 3.554991 4.393699 11 12 13 14 15 11 O 0.000000 12 O 2.226240 0.000000 13 O 2.226240 4.427211 0.000000 14 C 3.343921 3.469988 4.333664 0.000000 15 C 3.343927 4.333687 3.469970 1.522401 0.000000 16 H 2.816320 2.753230 4.205378 1.123867 2.176687 17 H 4.409853 4.300655 5.358616 1.119163 2.183274 18 H 4.409862 5.358641 4.300639 2.183274 1.119163 19 H 2.816338 4.205413 2.753211 2.176687 1.123867 20 H 4.050811 3.074437 5.548765 2.193458 3.485453 21 H 3.235537 2.917876 4.418405 3.534588 4.034694 22 H 3.235532 4.418398 2.917877 4.034694 3.534585 23 H 4.050815 5.548772 3.074431 3.485452 2.193457 16 17 18 19 20 16 H 0.000000 17 H 1.802087 0.000000 18 H 2.918260 2.308301 0.000000 19 H 2.282505 2.918254 1.802087 0.000000 20 H 2.515591 2.531987 4.187559 4.162766 0.000000 21 H 3.740312 4.423407 5.030513 4.434573 2.553470 22 H 4.434562 5.030520 4.423401 3.740313 4.301603 23 H 4.162759 4.187565 2.531986 2.515589 4.819441 21 22 23 21 H 0.000000 22 H 2.486502 0.000000 23 H 4.301592 2.553462 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639160 0.9164044 0.6892916 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9917160861 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000230 0.000000 0.000174 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) = -0.138858127711 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.06D-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=5.83D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.58D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.92D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.74D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.39D-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 0.000149384 -0.000770733 -0.000391144 2 6 0.000149422 0.000770827 -0.000391096 3 6 0.035696846 0.011634073 -0.026002457 4 6 0.035695166 -0.011633551 -0.026000992 5 1 -0.001717409 0.000782672 0.003500977 6 1 -0.001717414 -0.000782615 0.003501021 7 6 -0.007449640 0.000151725 0.006917612 8 6 -0.029692261 0.006999287 0.034179492 9 6 -0.029693474 -0.006999884 0.034180673 10 6 -0.007449777 -0.000151732 0.006917746 11 8 -0.000753171 -0.000000012 -0.011383674 12 8 0.002396002 0.002065935 -0.003323896 13 8 0.002396253 -0.002065833 -0.003323888 14 6 0.001722332 0.000094138 -0.007649049 15 6 0.001722289 -0.000094252 -0.007649003 16 1 -0.000682299 -0.000136532 0.001158087 17 1 -0.001388858 -0.000389344 -0.002802301 18 1 -0.001388812 0.000389278 -0.002802271 19 1 -0.000682304 0.000136552 0.001158027 20 1 0.001249366 0.000730301 -0.001054919 21 1 0.000094513 0.001870882 0.001157969 22 1 0.000094531 -0.001870912 0.001157955 23 1 0.001249315 -0.000730271 -0.001054870 ------------------------------------------------------------------- Cartesian Forces: Max 0.035696846 RMS 0.011385188 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 = 0.000009773 at pt 19 Maximum DWI gradient std dev = 0.001982481 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 3.44860 # 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 -2.389633 0.672309 -0.673965 2 6 0 -2.389631 -0.672334 -0.673953 3 6 0 -1.212315 -1.291178 0.003761 4 6 0 -1.212320 1.291171 0.003739 5 1 0 -3.110216 1.302672 -1.204287 6 1 0 -3.110211 -1.302708 -1.204264 7 6 0 1.337073 1.140452 -0.215574 8 6 0 0.043099 0.772510 -0.909292 9 6 0 0.043104 -0.772518 -0.909287 10 6 0 1.337082 -1.140448 -0.215573 11 8 0 2.006937 0.000005 0.250884 12 8 0 1.828301 -2.212936 0.099196 13 8 0 1.828280 2.212945 0.099197 14 6 0 -1.027952 -0.761151 1.428667 15 6 0 -1.027961 0.761169 1.428655 16 1 0 -0.045740 -1.142086 1.819336 17 1 0 -1.824960 -1.156023 2.107329 18 1 0 -1.824980 1.156042 2.107303 19 1 0 -0.045757 1.142121 1.819327 20 1 0 -1.232614 -2.406312 -0.004959 21 1 0 -0.034577 -1.233923 -1.919775 22 1 0 -0.034574 1.233906 -1.919786 23 1 0 -1.232629 2.406305 -0.004997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344643 0.000000 3 C 2.387608 1.492761 0.000000 4 C 1.492762 2.387609 2.582349 0.000000 5 H 1.094458 2.168212 3.433579 2.249770 0.000000 6 H 2.168212 1.094458 2.249770 3.433580 2.605380 7 C 3.783863 4.169487 3.529917 2.563244 4.558755 8 C 2.446141 2.839214 2.582352 1.636677 3.211151 9 C 2.839209 2.446143 1.636686 2.582347 3.786405 10 C 4.169487 3.783865 2.563250 3.529918 5.169608 11 O 4.542815 4.542815 3.477327 3.477327 5.477199 12 O 5.168500 4.556552 3.178694 4.640394 6.200606 13 O 4.556548 5.168497 4.640388 3.178683 5.188103 14 C 2.886182 2.506605 1.531429 2.505282 3.940512 15 C 2.506603 2.886180 2.505282 1.531430 3.400205 16 H 3.873296 3.454126 2.163202 3.252390 4.950773 17 H 3.375981 2.878947 2.195130 3.284688 4.320169 18 H 2.878937 3.375969 3.284681 2.195130 3.555272 19 H 3.454126 3.873298 3.252397 2.163203 4.308008 20 H 3.356214 2.189274 1.115353 3.697549 4.326701 21 H 3.275981 2.722818 2.256177 3.385717 4.050406 22 H 2.722823 3.275995 3.385728 2.256172 3.158518 23 H 2.189274 3.356214 3.697549 1.115354 2.486290 6 7 8 9 10 6 H 0.000000 7 C 5.169611 0.000000 8 C 3.786411 1.513603 0.000000 9 C 3.211154 2.411441 1.545028 0.000000 10 C 4.558756 2.280900 2.411441 1.513602 0.000000 11 O 5.477200 1.402469 2.408201 2.408200 1.402469 12 O 5.188105 3.403762 3.621724 2.505748 1.220904 13 O 6.200607 1.220904 2.505748 3.621723 3.403762 14 C 3.400208 3.451516 2.994214 2.571637 2.905301 15 C 3.940510 2.905293 2.571633 2.994218 3.451530 16 H 4.308009 3.356040 3.334514 2.754969 2.460295 17 H 3.555282 4.546221 4.038426 3.568852 3.923598 18 H 4.320156 3.923592 3.568846 4.038427 4.546235 19 H 4.950775 2.460293 2.754972 3.334527 3.356067 20 H 2.486291 4.384881 3.542623 2.261537 2.872300 21 H 3.158515 3.228526 2.247862 1.113560 2.189633 22 H 4.050423 2.189632 1.113560 2.247861 3.228520 23 H 4.326701 2.872298 2.261530 3.542619 4.384885 11 12 13 14 15 11 O 0.000000 12 O 2.225315 0.000000 13 O 2.225315 4.425881 0.000000 14 C 3.343214 3.468912 4.332528 0.000000 15 C 3.343219 4.332550 3.468894 1.522320 0.000000 16 H 2.824516 2.760006 4.210352 1.123599 2.177101 17 H 4.412054 4.300695 5.359916 1.118806 2.184360 18 H 4.412062 5.359941 4.300679 2.184360 1.118806 19 H 2.824534 4.210387 2.759987 2.177101 1.123599 20 H 4.043576 3.068786 5.542333 2.191740 3.482825 21 H 3.225231 2.916338 4.407650 3.524538 4.022336 22 H 3.225227 4.407643 2.916339 4.022336 3.524536 23 H 4.043580 5.542341 3.068779 3.482824 2.191739 16 17 18 19 20 16 H 0.000000 17 H 1.802431 0.000000 18 H 2.920619 2.312065 0.000000 19 H 2.284207 2.920612 1.802431 0.000000 20 H 2.516941 2.525046 4.183649 4.162695 0.000000 21 H 3.740256 4.407846 5.013465 4.430192 2.544859 22 H 4.430180 5.013471 4.407840 3.740256 4.284046 23 H 4.162689 4.183654 2.525044 2.516940 4.812618 21 22 23 21 H 0.000000 22 H 2.467829 0.000000 23 H 4.284036 2.544852 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687161 0.9198558 0.6904475 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5022754585 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000262 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145809378390 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.10D-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=5.82D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.74D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.91D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.33D-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 0.000370103 -0.000509294 0.000166510 2 6 0.000370236 0.000509413 0.000166537 3 6 0.028717020 0.008941793 -0.021492539 4 6 0.028715080 -0.008941106 -0.021490978 5 1 -0.001540373 0.000698978 0.003374932 6 1 -0.001540363 -0.000698930 0.003374978 7 6 -0.007207788 0.000196213 0.007192449 8 6 -0.023191555 0.004919834 0.029105547 9 6 -0.023192901 -0.004920540 0.029106840 10 6 -0.007207973 -0.000196249 0.007192652 11 8 -0.000401958 -0.000000030 -0.011320736 12 8 0.002409947 0.001918783 -0.003418394 13 8 0.002410179 -0.001918695 -0.003418375 14 6 0.001463792 0.000063205 -0.007690600 15 6 0.001463700 -0.000063311 -0.007690463 16 1 -0.000706891 -0.000173706 0.001056344 17 1 -0.001338057 -0.000302094 -0.002698224 18 1 -0.001338006 0.000302019 -0.002698161 19 1 -0.000706892 0.000173724 0.001056279 20 1 0.001174925 0.000573008 -0.001021724 21 1 0.000051442 0.001700324 0.001084417 22 1 0.000051469 -0.001700375 0.001084380 23 1 0.001174863 -0.000572965 -0.001021672 ------------------------------------------------------------------- Cartesian Forces: Max 0.029106840 RMS 0.009415331 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 = 0.000010719 at pt 19 Maximum DWI gradient std dev = 0.002842034 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 3.71382 # 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 -2.389387 0.672062 -0.673668 2 6 0 -2.389385 -0.672086 -0.673656 3 6 0 -1.198577 -1.287081 -0.006729 4 6 0 -1.198583 1.287075 -0.006750 5 1 0 -3.120214 1.307217 -1.183036 6 1 0 -3.120209 -1.307253 -1.183013 7 6 0 1.333244 1.140583 -0.211543 8 6 0 0.032251 0.774636 -0.894822 9 6 0 0.032254 -0.774644 -0.894816 10 6 0 1.333253 -1.140579 -0.211542 11 8 0 2.006903 0.000005 0.246248 12 8 0 1.829318 -2.212200 0.097774 13 8 0 1.829296 2.212209 0.097775 14 6 0 -1.027276 -0.761127 1.424444 15 6 0 -1.027285 0.761144 1.424432 16 1 0 -0.050325 -1.143390 1.825896 17 1 0 -1.833715 -1.157678 2.090434 18 1 0 -1.833735 1.157696 2.090409 19 1 0 -0.050342 1.143425 1.825886 20 1 0 -1.225334 -2.403296 -0.011467 21 1 0 -0.034172 -1.223659 -1.913480 22 1 0 -0.034169 1.223642 -1.913491 23 1 0 -1.225349 2.403289 -0.011504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344148 0.000000 3 C 2.387693 1.497008 0.000000 4 C 1.497009 2.387694 2.574156 0.000000 5 H 1.094068 2.170534 3.436098 2.253158 0.000000 6 H 2.170534 1.094068 2.253158 3.436099 2.614469 7 C 3.780351 4.166207 3.513633 2.544317 4.561234 8 C 2.433877 2.829529 2.560142 1.601941 3.210100 9 C 2.829525 2.433878 1.601947 2.560137 3.788835 10 C 4.166207 3.780353 2.544322 3.513636 5.173865 11 O 4.541506 4.541506 3.463480 3.463480 5.480783 12 O 5.168323 4.556809 3.167793 4.628610 6.206821 13 O 4.556805 5.168320 4.628603 3.167783 5.192027 14 C 2.882959 2.503056 1.534350 2.504554 3.931589 15 C 2.503055 2.882956 2.504554 1.534350 3.387837 16 H 3.874906 3.455587 2.167405 3.253344 4.948066 17 H 3.361098 2.860902 2.195049 3.283046 4.294927 18 H 2.860893 3.361087 3.283040 2.195048 3.520345 19 H 3.455588 3.874908 3.253350 2.167406 4.301692 20 H 3.354304 2.188743 1.116546 3.690471 4.327938 21 H 3.267710 2.718166 2.235076 3.360841 4.057405 22 H 2.718171 3.267724 3.360851 2.235072 3.172416 23 H 2.188743 3.354304 3.690471 1.116546 2.482816 6 7 8 9 10 6 H 0.000000 7 C 5.173867 0.000000 8 C 3.788841 1.514388 0.000000 9 C 3.210102 2.414028 1.549280 0.000000 10 C 4.561235 2.281162 2.414028 1.514388 0.000000 11 O 5.480784 1.401537 2.408599 2.408598 1.401538 12 O 5.192028 3.403369 3.624347 2.506240 1.220708 13 O 6.206821 1.220708 2.506240 3.624347 3.403369 14 C 3.387839 3.444562 2.976602 2.549853 2.896987 15 C 3.931586 2.896979 2.549851 2.976605 3.444576 16 H 4.301694 3.358862 3.329857 2.746828 2.462813 17 H 3.520354 4.539905 4.015896 3.541225 3.915237 18 H 4.294913 3.915231 3.541220 4.015896 4.539919 19 H 4.948068 2.462811 2.746831 3.329870 3.358888 20 H 2.482817 4.375549 3.530027 2.239272 2.860219 21 H 3.172412 3.218082 2.243939 1.115215 2.184799 22 H 4.057422 2.184799 1.115215 2.243938 3.218077 23 H 4.327938 2.860218 2.239267 3.530024 4.375553 11 12 13 14 15 11 O 0.000000 12 O 2.224283 0.000000 13 O 2.224283 4.424409 0.000000 14 C 3.342710 3.467822 4.331372 0.000000 15 C 3.342716 4.331394 3.467804 1.522271 0.000000 16 H 2.834577 2.767998 4.216565 1.123264 2.177814 17 H 4.414929 4.301223 5.361388 1.118544 2.185353 18 H 4.414938 5.361413 4.301208 2.185353 1.118544 19 H 2.834594 4.216600 2.767979 2.177814 1.123264 20 H 4.036042 3.062572 5.535846 2.190385 3.480620 21 H 3.213684 2.914610 4.395776 3.513109 4.008414 22 H 3.213680 4.395769 2.914612 4.008414 3.513107 23 H 4.036046 5.535854 3.062566 3.480620 2.190385 16 17 18 19 20 16 H 0.000000 17 H 1.802960 0.000000 18 H 2.923271 2.315374 0.000000 19 H 2.286815 2.923266 1.802960 0.000000 20 H 2.518712 2.517872 4.179557 4.163617 0.000000 21 H 3.740272 4.390221 4.994038 4.425631 2.535363 22 H 4.425620 4.994044 4.390217 3.740273 4.265120 23 H 4.163611 4.179563 2.517871 2.518711 4.806586 21 22 23 21 H 0.000000 22 H 2.447301 0.000000 23 H 4.265111 2.535357 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2738549 0.9233969 0.6915299 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0383050827 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000313 0.000000 0.000208 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.151342848352 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.56D-08 Max=8.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=8.08D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.27D-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 0.000360581 -0.000251644 0.000788290 2 6 0.000360814 0.000251788 0.000788288 3 6 0.019817652 0.005442237 -0.015625316 4 6 0.019815837 -0.005441530 -0.015623961 5 1 -0.001311949 0.000546379 0.003096922 6 1 -0.001311921 -0.000546344 0.003096966 7 6 -0.006410218 0.000267665 0.007165079 8 6 -0.015048420 0.002539325 0.022107087 9 6 -0.015049530 -0.002539981 0.022108204 10 6 -0.006410426 -0.000267727 0.007165352 11 8 0.000220278 -0.000000045 -0.010744291 12 8 0.002416593 0.001595617 -0.003342482 13 8 0.002416797 -0.001595564 -0.003342462 14 6 0.000904963 -0.000008890 -0.007265989 15 6 0.000904824 0.000008800 -0.007265772 16 1 -0.000713206 -0.000200600 0.000893625 17 1 -0.001219654 -0.000170479 -0.002418663 18 1 -0.001219600 0.000170400 -0.002418567 19 1 -0.000713201 0.000200614 0.000893558 20 1 0.001003756 0.000350882 -0.000928658 21 1 0.000091158 0.001430595 0.000900722 22 1 0.000091187 -0.001430662 0.000900674 23 1 0.001003686 -0.000350836 -0.000928606 ------------------------------------------------------------------- Cartesian Forces: Max 0.022108204 RMS 0.006889466 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 = 0.000010624 at pt 19 Maximum DWI gradient std dev = 0.004619273 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26505 NET REACTION COORDINATE UP TO THIS POINT = 3.97887 # 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 -2.389164 0.671891 -0.672676 2 6 0 -2.389162 -0.671915 -0.672664 3 6 0 -1.186434 -1.284197 -0.016788 4 6 0 -1.186441 1.284191 -0.016808 5 1 0 -3.132498 1.312101 -1.156317 6 1 0 -3.132493 -1.312136 -1.156293 7 6 0 1.328683 1.140833 -0.205940 8 6 0 0.023502 0.775821 -0.880273 9 6 0 0.023505 -0.775829 -0.880266 10 6 0 1.328691 -1.140829 -0.205938 11 8 0 2.007389 0.000005 0.240143 12 8 0 1.830803 -2.211427 0.095851 13 8 0 1.830782 2.211435 0.095851 14 6 0 -1.026935 -0.761167 1.418939 15 6 0 -1.026944 0.761184 1.418927 16 1 0 -0.056759 -1.145471 1.833437 17 1 0 -1.844899 -1.158600 2.070045 18 1 0 -1.844918 1.158617 2.070020 19 1 0 -0.056777 1.145506 1.833427 20 1 0 -1.217103 -2.401296 -0.019573 21 1 0 -0.032726 -1.212110 -1.906727 22 1 0 -0.032723 1.212093 -1.906738 23 1 0 -1.217119 2.401290 -0.019610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343807 0.000000 3 C 2.388102 1.500538 0.000000 4 C 1.500539 2.388103 2.568388 0.000000 5 H 1.093765 2.173198 3.438961 2.255304 0.000000 6 H 2.173198 1.093765 2.255305 3.438962 2.624237 7 C 3.776259 4.162482 3.498909 2.526296 4.564503 8 C 2.423810 2.821345 2.540320 1.570979 3.213119 9 C 2.821340 2.423810 1.570982 2.540317 3.794208 10 C 4.162481 3.776261 2.526300 3.498912 5.179025 11 O 4.540303 4.540303 3.451912 3.451914 5.485448 12 O 5.168392 4.557281 3.158506 4.619069 6.214300 13 O 4.557277 5.168389 4.619061 3.158498 5.197199 14 C 2.878225 2.497685 1.536330 2.504057 3.919665 15 C 2.497683 2.878222 2.504056 1.536331 3.371758 16 H 3.876018 3.456139 2.172266 3.256201 4.943526 17 H 3.342071 2.838227 2.191853 3.279596 4.262826 18 H 2.838220 3.342061 3.279590 2.191852 3.477164 19 H 3.456139 3.876020 3.256206 2.172267 4.292597 20 H 3.353320 2.188837 1.117524 3.685616 4.330155 21 H 3.259623 2.714316 2.215426 3.336821 4.067351 22 H 2.714322 3.259636 3.336829 2.215423 3.190884 23 H 2.188837 3.353320 3.685616 1.117524 2.479338 6 7 8 9 10 6 H 0.000000 7 C 5.179027 0.000000 8 C 3.794214 1.513755 0.000000 9 C 3.213120 2.414912 1.551650 0.000000 10 C 4.564503 2.281662 2.414911 1.513755 0.000000 11 O 5.485448 1.400400 2.406871 2.406872 1.400401 12 O 5.197201 3.403064 3.625300 2.506006 1.220398 13 O 6.214300 1.220398 2.506006 3.625300 3.403065 14 C 3.371760 3.436098 2.958399 2.527841 2.886753 15 C 3.919662 2.886746 2.527840 2.958402 3.436112 16 H 4.292598 3.362394 3.325962 2.739938 2.465471 17 H 3.477172 4.532010 3.992152 3.513087 3.905392 18 H 4.262813 3.905388 3.513084 3.992152 4.532024 19 H 4.943528 2.465469 2.739941 3.325974 3.362419 20 H 2.479339 4.366055 3.517667 2.218568 2.846854 21 H 3.190880 3.206626 2.237999 1.116748 2.179730 22 H 4.067367 2.179729 1.116748 2.237999 3.206620 23 H 4.330155 2.846854 2.218565 3.517665 4.366060 11 12 13 14 15 11 O 0.000000 12 O 2.223158 0.000000 13 O 2.223159 4.422862 0.000000 14 C 3.343062 3.467057 4.330528 0.000000 15 C 3.343068 4.330550 3.467039 1.522351 0.000000 16 H 2.848054 2.778193 4.225024 1.122826 2.179084 17 H 4.419392 4.303100 5.363320 1.118462 2.185995 18 H 4.419401 5.363345 4.303085 2.185995 1.118462 19 H 2.848071 4.225059 2.778174 2.179085 1.122826 20 H 4.028778 3.055995 5.529938 2.189864 3.479472 21 H 3.200054 2.912334 4.382196 3.500265 3.992786 22 H 3.200049 4.382189 2.912336 3.992786 3.500264 23 H 4.028783 5.529947 3.055990 3.479472 2.189864 16 17 18 19 20 16 H 0.000000 17 H 1.803773 0.000000 18 H 2.926142 2.317217 0.000000 19 H 2.290977 2.926136 1.803773 0.000000 20 H 2.521337 2.510961 4.175349 4.166506 0.000000 21 H 3.740835 4.370532 4.971812 4.421277 2.525522 22 H 4.421266 4.971818 4.370529 3.740836 4.245083 23 H 4.166501 4.175354 2.510960 2.521336 4.802586 21 22 23 21 H 0.000000 22 H 2.424203 0.000000 23 H 4.245075 2.525518 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794010 0.9268980 0.6923708 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5846643038 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000404 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.155181422436 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.17D-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=5.82D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.77D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.29D-08 Max=8.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.24D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.21D-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 -0.000030497 0.000004064 0.001465699 2 6 -0.000030191 -0.000003909 0.001465664 3 6 0.009991332 0.001615912 -0.009115209 4 6 0.009990116 -0.001615399 -0.009114394 5 1 -0.001000681 0.000284774 0.002578973 6 1 -0.001000637 -0.000284753 0.002579005 7 6 -0.004755138 0.000355075 0.006577233 8 6 -0.006428303 0.000361754 0.013598646 9 6 -0.006428791 -0.000362153 0.013599264 10 6 -0.004755315 -0.000355152 0.006577547 11 8 0.001301981 -0.000000049 -0.009293112 12 8 0.002423565 0.001000052 -0.002961856 13 8 0.002423727 -0.001000056 -0.002961849 14 6 -0.000094140 -0.000131707 -0.006122709 15 6 -0.000094294 0.000131643 -0.006122464 16 1 -0.000685638 -0.000200880 0.000642980 17 1 -0.000992652 0.000006641 -0.001880993 18 1 -0.000992605 -0.000006711 -0.001880882 19 1 -0.000685626 0.000200888 0.000642924 20 1 0.000701629 0.000093295 -0.000750440 21 1 0.000220290 0.001021543 0.000613204 22 1 0.000220304 -0.001021613 0.000613166 23 1 0.000701566 -0.000093260 -0.000750398 ------------------------------------------------------------------- Cartesian Forces: Max 0.013599264 RMS 0.004145692 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 = 0.000008424 at pt 33 Maximum DWI gradient std dev = 0.008617841 at pt 49 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26435 NET REACTION COORDINATE UP TO THIS POINT = 4.24322 # 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 -2.389668 0.671849 -0.669932 2 6 0 -2.389665 -0.671873 -0.669920 3 6 0 -1.178153 -1.284009 -0.025795 4 6 0 -1.178161 1.284003 -0.025815 5 1 0 -3.149116 1.316213 -1.121760 6 1 0 -3.149110 -1.316249 -1.121736 7 6 0 1.323820 1.141335 -0.197670 8 6 0 0.019053 0.775616 -0.866952 9 6 0 0.019055 -0.775624 -0.866944 10 6 0 1.323828 -1.141331 -0.197668 11 8 0 2.009789 0.000005 0.231694 12 8 0 1.833454 -2.210919 0.093156 13 8 0 1.833434 2.210927 0.093157 14 6 0 -1.028161 -0.761408 1.411553 15 6 0 -1.028171 0.761425 1.411542 16 1 0 -0.066704 -1.148766 1.841681 17 1 0 -1.859896 -1.157386 2.046261 18 1 0 -1.859915 1.157402 2.046238 19 1 0 -0.066721 1.148802 1.841671 20 1 0 -1.208974 -2.401676 -0.029908 21 1 0 -0.027547 -1.200088 -1.900173 22 1 0 -0.027544 1.200070 -1.900184 23 1 0 -1.208991 2.401670 -0.029945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343723 0.000000 3 C 2.389155 1.502454 0.000000 4 C 1.502454 2.389156 2.568012 0.000000 5 H 1.093670 2.175641 3.441945 2.255392 0.000000 6 H 2.175641 1.093670 2.255393 3.441946 2.632462 7 C 3.772723 4.159412 3.488796 2.511931 4.570741 8 C 2.418991 2.817085 2.526440 1.548964 3.224045 9 C 2.817080 2.418991 1.548965 2.526438 3.805000 10 C 4.159413 3.772724 2.511933 3.488801 5.186588 11 O 4.540873 4.540873 3.446442 3.446446 5.493500 12 O 5.169857 4.559132 3.153266 4.615026 6.224362 13 O 4.559128 5.169854 4.615017 3.153259 5.205990 14 C 2.870629 2.488823 1.536743 2.504443 3.902901 15 C 2.488821 2.870626 2.504443 1.536743 3.350196 16 H 3.875436 3.454232 2.177402 3.262092 4.935521 17 H 3.317298 2.809629 2.185000 3.273934 4.221035 18 H 2.809623 3.317288 3.273929 2.184999 3.423955 19 H 3.454231 3.875437 3.262097 2.177403 4.279148 20 H 3.354136 2.189946 1.118100 3.685810 4.333473 21 H 3.255343 2.715167 2.200960 3.317806 4.084347 22 H 2.715173 3.255355 3.317813 2.200960 3.219261 23 H 2.189945 3.354136 3.685810 1.118100 2.476764 6 7 8 9 10 6 H 0.000000 7 C 5.186590 0.000000 8 C 3.805005 1.511326 0.000000 9 C 3.224045 2.413518 1.551240 0.000000 10 C 4.570741 2.282666 2.413517 1.511326 0.000000 11 O 5.493499 1.399122 2.402421 2.402421 1.399122 12 O 5.205991 3.403221 3.623982 2.504777 1.219965 13 O 6.224361 1.219965 2.504777 3.623983 3.403221 14 C 3.350197 3.426638 2.941205 2.507672 2.875029 15 C 3.902897 2.875022 2.507671 2.941208 3.426651 16 H 4.279149 3.367057 3.323747 2.735552 2.468315 17 H 3.423961 4.522764 3.969100 3.487545 3.895071 18 H 4.221023 3.895067 3.487543 3.969100 4.522777 19 H 4.935522 2.468313 2.735555 3.323758 3.367082 20 H 2.476765 4.358453 3.507688 2.202892 2.834026 21 H 3.219256 3.194835 2.230050 1.117990 2.174440 22 H 4.084362 2.174440 1.117990 2.230050 3.194829 23 H 4.333473 2.834027 2.202890 3.507686 4.358459 11 12 13 14 15 11 O 0.000000 12 O 2.222267 0.000000 13 O 2.222267 4.421846 0.000000 14 C 3.346784 3.468155 4.331475 0.000000 15 C 3.346790 4.331497 3.468137 1.522834 0.000000 16 H 2.867674 2.792151 4.237381 1.122255 2.181346 17 H 4.427942 4.308758 5.366641 1.118676 2.185514 18 H 4.427951 5.366665 4.308743 2.185514 1.118676 19 H 2.867691 4.237416 2.792132 2.181346 1.122255 20 H 4.024543 3.050886 5.526979 2.191115 3.480758 21 H 3.183680 2.908344 4.367109 3.487291 3.976963 22 H 3.183676 4.367100 2.908347 3.976963 3.487290 23 H 4.024549 5.526989 3.050882 3.480759 2.191114 16 17 18 19 20 16 H 0.000000 17 H 1.804846 0.000000 18 H 2.928458 2.314789 0.000000 19 H 2.297568 2.928453 1.804846 0.000000 20 H 2.525354 2.506479 4.171468 4.172942 0.000000 21 H 3.742411 4.351283 4.948686 4.418168 2.517434 22 H 4.418158 4.948691 4.351282 3.742411 4.226852 23 H 4.172937 4.171473 2.506480 2.525352 4.803346 21 22 23 21 H 0.000000 22 H 2.400158 0.000000 23 H 4.226846 2.517430 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850083 0.9295578 0.6923666 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0379075930 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000564 0.000000 0.000298 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157391779237 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.77D-08 Max=7.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=8.34D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.15D-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 -0.000941287 0.000204033 0.001986847 2 6 -0.000941003 -0.000203905 0.001986773 3 6 0.002322916 -0.000983011 -0.003991214 4 6 0.002322451 0.000983208 -0.003990969 5 1 -0.000573821 -0.000072367 0.001746194 6 1 -0.000573776 0.000072379 0.001746198 7 6 -0.002061563 0.000386964 0.004944533 8 6 -0.000493307 -0.000515906 0.005669768 9 6 -0.000493217 0.000515822 0.005669855 10 6 -0.002061617 -0.000387019 0.004944799 11 8 0.002840605 -0.000000027 -0.006554228 12 8 0.002389135 0.000171992 -0.002086316 13 8 0.002389252 -0.000172058 -0.002086353 14 6 -0.001491083 -0.000245987 -0.004043620 15 6 -0.001491182 0.000245945 -0.004043452 16 1 -0.000589510 -0.000138343 0.000305712 17 1 -0.000635450 0.000151637 -0.001077527 18 1 -0.000635426 -0.000151675 -0.001077444 19 1 -0.000589494 0.000138345 0.000305681 20 1 0.000291327 -0.000083380 -0.000481833 21 1 0.000362388 0.000487601 0.000304208 22 1 0.000362373 -0.000487638 0.000304201 23 1 0.000291290 0.000083392 -0.000481813 ------------------------------------------------------------------- Cartesian Forces: Max 0.006554228 RMS 0.002079062 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 = 0.000003556 at pt 33 Maximum DWI gradient std dev = 0.016621138 at pt 49 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26179 NET REACTION COORDINATE UP TO THIS POINT = 4.50501 # 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 -2.393061 0.671924 -0.664193 2 6 0 -2.393058 -0.671948 -0.664181 3 6 0 -1.176104 -1.286877 -0.033217 4 6 0 -1.176113 1.286872 -0.033237 5 1 0 -3.169408 1.316808 -1.085426 6 1 0 -3.169401 -1.316843 -1.085402 7 6 0 1.321778 1.142014 -0.187910 8 6 0 0.019855 0.774846 -0.857739 9 6 0 0.019858 -0.774854 -0.857731 10 6 0 1.321787 -1.142011 -0.187907 11 8 0 2.017075 0.000005 0.221750 12 8 0 1.838342 -2.211354 0.090181 13 8 0 1.838322 2.211362 0.090182 14 6 0 -1.033873 -0.761940 1.403542 15 6 0 -1.033882 0.761957 1.403531 16 1 0 -0.080702 -1.152139 1.847749 17 1 0 -1.877490 -1.153798 2.025506 18 1 0 -1.877507 1.153813 2.025485 19 1 0 -0.080719 1.152174 1.847737 20 1 0 -1.205064 -2.404672 -0.041064 21 1 0 -0.016196 -1.192242 -1.895027 22 1 0 -0.016194 1.192223 -1.895039 23 1 0 -1.205081 2.404667 -0.041100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343872 0.000000 3 C 2.390820 1.502409 0.000000 4 C 1.502409 2.390820 2.573750 0.000000 5 H 1.093630 2.176078 3.443775 2.254157 0.000000 6 H 2.176078 1.093630 2.254157 3.443775 2.633652 7 C 3.774634 4.161406 3.487529 2.506864 4.583322 8 C 2.422853 2.820075 2.522074 1.540232 3.242987 9 C 2.820072 2.422852 1.540232 2.522073 3.820774 10 C 4.161407 3.774635 2.506865 3.487535 5.198284 11 O 4.548150 4.548149 3.452168 3.452172 5.508383 12 O 5.175630 4.565477 3.155435 4.619497 6.237591 13 O 4.565474 5.175627 4.619488 3.155428 5.221076 14 C 2.859876 2.476078 1.536251 2.506431 3.882868 15 C 2.476078 2.859874 2.506431 1.536251 3.326145 16 H 3.870925 3.447806 2.180847 3.269068 4.923344 17 H 3.291437 2.780721 2.178989 3.269131 4.177420 18 H 2.780716 3.291428 3.269127 2.178989 3.372438 19 H 3.447806 3.870926 3.269072 2.180847 4.262693 20 H 3.356348 2.191333 1.118198 3.691666 4.335753 21 H 3.261833 2.726748 2.195604 3.310238 4.110174 22 H 2.726754 3.261843 3.310243 2.195604 3.257875 23 H 2.191333 3.356349 3.691666 1.118198 2.476416 6 7 8 9 10 6 H 0.000000 7 C 5.198285 0.000000 8 C 3.820778 1.509466 0.000000 9 C 3.242986 2.412062 1.549700 0.000000 10 C 4.583321 2.284025 2.412062 1.509466 0.000000 11 O 5.508381 1.398372 2.398867 2.398867 1.398372 12 O 5.221076 3.404299 3.622546 2.503788 1.219695 13 O 6.237589 1.219695 2.503788 3.622546 3.404299 14 C 3.326145 3.421528 2.930093 2.494769 2.868152 15 C 3.882865 2.868147 2.494769 2.930097 3.421542 16 H 4.262694 3.372535 3.323107 2.733510 2.472038 17 H 3.372442 4.517220 3.953819 3.472259 3.890335 18 H 4.177409 3.890332 3.472258 3.953819 4.517233 19 H 4.923344 2.472036 2.733513 3.323118 3.372559 20 H 2.476416 4.357233 3.503815 2.196289 2.828577 21 H 3.257870 3.186405 2.224118 1.118702 2.169558 22 H 4.110187 2.169558 1.118702 2.224118 3.186399 23 H 4.335754 2.828579 2.196289 3.503815 4.357239 11 12 13 14 15 11 O 0.000000 12 O 2.222468 0.000000 13 O 2.222468 4.422716 0.000000 14 C 3.359386 3.474958 4.337619 0.000000 15 C 3.359392 4.337642 3.474941 1.523897 0.000000 16 H 2.893436 2.809575 4.252626 1.121655 2.183951 17 H 4.444370 4.321032 5.373735 1.118964 2.183722 18 H 4.444379 5.373759 4.321018 2.183722 1.118964 19 H 2.893452 4.252660 2.809554 2.183951 1.121655 20 H 4.029109 3.052362 5.530569 2.194257 3.484781 21 H 3.168026 2.901544 4.354861 3.478705 3.966745 22 H 3.168022 4.354852 2.901547 3.966744 3.478704 23 H 4.029116 5.530579 3.052360 3.484781 2.194257 16 17 18 19 20 16 H 0.000000 17 H 1.805560 0.000000 18 H 2.928739 2.307611 0.000000 19 H 2.304313 2.928736 1.805560 0.000000 20 H 2.529949 2.507500 4.169607 4.181253 0.000000 21 H 3.743546 4.340100 4.933443 4.416869 2.514075 22 H 4.416860 4.933448 4.340100 3.743547 4.217617 23 H 4.181249 4.169612 2.507501 2.529947 4.809339 21 22 23 21 H 0.000000 22 H 2.384465 0.000000 23 H 4.217611 2.514073 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2892993 0.9291380 0.6904002 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1329889304 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000730 0.000000 0.000310 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) = -0.158534692980 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.95D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.23D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.09D-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 -0.001666151 0.000197991 0.001699184 2 6 -0.001665991 -0.000197930 0.001699088 3 6 -0.000198699 -0.000867488 -0.001814166 4 6 -0.000198846 0.000867521 -0.001814084 5 1 -0.000218651 -0.000208343 0.000880301 6 1 -0.000218630 0.000208347 0.000880279 7 6 0.000276194 0.000218256 0.002441445 8 6 0.000647443 -0.000145314 0.001888506 9 6 0.000647565 0.000145331 0.001888467 10 6 0.000276226 -0.000218270 0.002441568 11 8 0.003500570 0.000000005 -0.003602919 12 8 0.002131737 -0.000171433 -0.000982255 13 8 0.002131827 0.000171367 -0.000982346 14 6 -0.002292765 -0.000191633 -0.001858787 15 6 -0.002292788 0.000191604 -0.001858723 16 1 -0.000405570 -0.000033615 0.000071944 17 1 -0.000341274 0.000097115 -0.000425343 18 1 -0.000341269 -0.000097125 -0.000425312 19 1 -0.000405558 0.000033614 0.000071937 20 1 0.000022264 -0.000060682 -0.000240722 21 1 0.000295068 0.000120632 0.000141324 22 1 0.000295047 -0.000120633 0.000141328 23 1 0.000022252 0.000060683 -0.000240715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602919 RMS 0.001183327 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 = 0.000000150 at pt 77 Maximum DWI gradient std dev = 0.026065847 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25987 NET REACTION COORDINATE UP TO THIS POINT = 4.76489 # 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 -2.399862 0.671972 -0.657805 2 6 0 -2.399858 -0.671995 -0.657793 3 6 0 -1.177900 -1.289004 -0.038948 4 6 0 -1.177909 1.288999 -0.038967 5 1 0 -3.187927 1.315805 -1.057833 6 1 0 -3.187919 -1.315841 -1.057810 7 6 0 1.324702 1.142350 -0.181245 8 6 0 0.022395 0.774533 -0.851194 9 6 0 0.022399 -0.774541 -0.851187 10 6 0 1.324711 -1.142346 -0.181242 11 8 0 2.028933 0.000005 0.211908 12 8 0 1.845561 -2.211862 0.088078 13 8 0 1.845540 2.211870 0.088079 14 6 0 -1.044741 -0.762431 1.397947 15 6 0 -1.044750 0.762448 1.397936 16 1 0 -0.096736 -1.153432 1.851379 17 1 0 -1.895537 -1.151862 2.011738 18 1 0 -1.895555 1.151877 2.011718 19 1 0 -0.096753 1.153468 1.851367 20 1 0 -1.205920 -2.406747 -0.050249 21 1 0 -0.004704 -1.189160 -1.890324 22 1 0 -0.004703 1.189141 -1.890335 23 1 0 -1.205938 2.406741 -0.050284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343967 0.000000 3 C 2.391987 1.502282 0.000000 4 C 1.502282 2.391987 2.578003 0.000000 5 H 1.093431 2.175417 3.444324 2.253659 0.000000 6 H 2.175417 1.093431 2.253659 3.444324 2.631646 7 C 3.784275 4.170287 3.492098 2.510939 4.600252 8 C 2.432128 2.827925 2.521634 1.537895 3.262184 9 C 2.827922 2.432127 1.537895 2.521634 3.836463 10 C 4.170288 3.784276 2.510939 3.492104 5.212948 11 O 4.563131 4.563130 3.465293 3.465297 5.528039 12 O 5.186179 4.577236 3.163719 4.627476 6.252484 13 O 4.577234 5.186175 4.627467 3.163713 5.239451 14 C 2.849558 2.463856 1.536124 2.508151 3.865640 15 C 2.463856 2.849556 2.508151 1.536124 3.306088 16 H 3.864258 3.439781 2.181887 3.272279 4.910816 17 H 3.272182 2.758806 2.176953 3.267749 4.145109 18 H 2.758801 3.272174 3.267745 2.176953 3.334553 19 H 3.439781 3.864258 3.272283 2.181887 4.247959 20 H 3.357548 2.191794 1.118152 3.695869 4.336009 21 H 3.274094 2.742873 2.194071 3.308353 4.135312 22 H 2.742879 3.274104 3.308357 2.194072 3.292723 23 H 2.191794 3.357549 3.695869 1.118152 2.476606 6 7 8 9 10 6 H 0.000000 7 C 5.212947 0.000000 8 C 3.836466 1.510008 0.000000 9 C 3.262183 2.412320 1.549074 0.000000 10 C 4.600250 2.284696 2.412320 1.510008 0.000000 11 O 5.528037 1.398379 2.399224 2.399224 1.398379 12 O 5.239450 3.405079 3.622805 2.504402 1.219706 13 O 6.252481 1.219706 2.504402 3.622805 3.405080 14 C 3.306088 3.425828 2.925692 2.489485 2.872712 15 C 3.865637 2.872706 2.489484 2.925696 3.425842 16 H 4.247961 3.379743 3.321918 2.731595 2.480359 17 H 3.334557 4.521341 3.947891 3.466582 3.896056 18 H 4.145099 3.896053 3.466581 3.947893 4.521355 19 H 4.910815 2.480357 2.731597 3.321929 3.379767 20 H 2.476606 4.360883 3.502972 2.194166 2.831954 21 H 3.292717 3.181856 2.221849 1.119128 2.165755 22 H 4.135323 2.165755 1.119128 2.221849 3.181850 23 H 4.336009 2.831956 2.194166 3.502972 4.360889 11 12 13 14 15 11 O 0.000000 12 O 2.222907 0.000000 13 O 2.222907 4.423732 0.000000 14 C 3.381637 3.488617 4.349247 0.000000 15 C 3.381643 4.349269 3.488600 1.524879 0.000000 16 H 2.921772 2.828784 4.266957 1.121247 2.185163 17 H 4.468518 4.338189 5.386170 1.119041 2.182929 18 H 4.468527 5.386193 4.338175 2.182929 1.119041 19 H 2.921788 4.266991 2.828764 2.185163 1.121247 20 H 4.040478 3.060825 5.537344 2.197049 3.488125 21 H 3.157399 2.895423 4.347929 3.475125 3.962716 22 H 3.157396 4.347921 2.895427 3.962715 3.475125 23 H 4.040485 5.537354 3.060823 3.488125 2.197049 16 17 18 19 20 16 H 0.000000 17 H 1.805936 0.000000 18 H 2.928466 2.303740 0.000000 19 H 2.306900 2.928462 1.805936 0.000000 20 H 2.533234 2.510398 4.170265 4.185872 0.000000 21 H 3.743004 4.336211 4.927646 4.415498 2.512233 22 H 4.415489 4.927650 4.336211 3.743004 4.214173 23 H 4.185868 4.170269 2.510400 2.533232 4.813489 21 22 23 21 H 0.000000 22 H 2.378300 0.000000 23 H 4.214168 2.512231 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924084 0.9250542 0.6868370 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8782085130 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000835 0.000000 0.000265 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) = -0.159165205984 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.24D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.92D-09 Max=1.09D-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 -0.001267412 0.000090057 0.000758631 2 6 -0.001267355 -0.000090040 0.000758565 3 6 -0.000459941 -0.000165240 -0.000694682 4 6 -0.000459984 0.000165236 -0.000694629 5 1 -0.000086534 -0.000098858 0.000357383 6 1 -0.000086533 0.000098856 0.000357364 7 6 0.000800417 0.000030016 0.000732207 8 6 0.000396899 -0.000032776 0.000993652 9 6 0.000396943 0.000032800 0.000993626 10 6 0.000800415 -0.000030015 0.000732239 11 8 0.002583592 0.000000013 -0.002196634 12 8 0.001686377 0.000058469 -0.000356723 13 8 0.001686443 -0.000058481 -0.000356825 14 6 -0.001986262 -0.000077518 -0.000558244 15 6 -0.001986257 0.000077486 -0.000558213 16 1 -0.000250105 0.000002128 0.000042205 17 1 -0.000218835 0.000019019 -0.000163108 18 1 -0.000218835 -0.000019023 -0.000163099 19 1 -0.000250101 -0.000002131 0.000042206 20 1 -0.000029371 -0.000005314 -0.000099504 21 1 0.000122912 0.000035102 0.000086539 22 1 0.000122904 -0.000035097 0.000086541 23 1 -0.000029376 0.000005313 -0.000099499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583592 RMS 0.000733096 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 = 0.000000098 at pt 35 Maximum DWI gradient std dev = 0.023752232 at pt 35 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26183 NET REACTION COORDINATE UP TO THIS POINT = 5.02671 # 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 -2.406400 0.671983 -0.654634 2 6 0 -2.406395 -0.672006 -0.654623 3 6 0 -1.181258 -1.289402 -0.041452 4 6 0 -1.181268 1.289396 -0.041470 5 1 0 -3.200354 1.315673 -1.042632 6 1 0 -3.200345 -1.315708 -1.042611 7 6 0 1.329862 1.142441 -0.178460 8 6 0 0.024260 0.774394 -0.844103 9 6 0 0.024263 -0.774402 -0.844096 10 6 0 1.329871 -1.142438 -0.178457 11 8 0 2.042097 0.000005 0.200086 12 8 0 1.854736 -2.211165 0.086531 13 8 0 1.854716 2.211173 0.086531 14 6 0 -1.058945 -0.762690 1.396282 15 6 0 -1.058954 0.762707 1.396272 16 1 0 -0.114751 -1.153690 1.857042 17 1 0 -1.915302 -1.151573 2.002699 18 1 0 -1.915319 1.151587 2.002679 19 1 0 -0.114768 1.153725 1.857031 20 1 0 -1.208840 -2.407110 -0.055195 21 1 0 0.001669 -1.187142 -1.884535 22 1 0 0.001670 1.187124 -1.884547 23 1 0 -1.208858 2.407105 -0.055230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343989 0.000000 3 C 2.392487 1.502703 0.000000 4 C 1.502703 2.392487 2.578798 0.000000 5 H 1.093272 2.175267 3.444637 2.253824 0.000000 6 H 2.175267 1.093272 2.253824 3.444637 2.631380 7 C 3.795751 4.180738 3.498337 2.519154 4.615155 8 C 2.440183 2.834794 2.521265 1.537122 3.275749 9 C 2.834792 2.440181 1.537122 2.521265 3.847855 10 C 4.180739 3.795751 2.519154 3.498343 5.226092 11 O 4.579435 4.579433 3.480076 3.480081 5.546045 12 O 5.197994 4.590812 3.175419 4.635476 6.266381 13 O 4.590810 5.197990 4.635466 3.175414 5.256487 14 C 2.842565 2.455617 1.536055 2.508616 3.854027 15 C 2.455617 2.842563 2.508616 1.536055 3.292357 16 H 3.859177 3.433965 2.181773 3.272687 4.901715 17 H 3.260054 2.744543 2.176321 3.267379 4.124646 18 H 2.744539 3.260047 3.267376 2.176320 3.309405 19 H 3.433964 3.859178 3.272691 2.181774 4.237348 20 H 3.357721 2.191812 1.118133 3.696635 4.335928 21 H 3.281432 2.752603 2.192426 3.305975 4.150402 22 H 2.752609 3.281441 3.305979 2.192426 3.313352 23 H 2.191812 3.357721 3.696635 1.118133 2.476337 6 7 8 9 10 6 H 0.000000 7 C 5.226091 0.000000 8 C 3.847857 1.511005 0.000000 9 C 3.275747 2.412872 1.548796 0.000000 10 C 4.615153 2.284879 2.412872 1.511005 0.000000 11 O 5.546043 1.398477 2.400349 2.400349 1.398477 12 O 5.256487 3.404760 3.623574 2.506189 1.219787 13 O 6.266378 1.219787 2.506189 3.623574 3.404760 14 C 3.292358 3.437403 2.924942 2.488528 2.886253 15 C 3.854025 2.886247 2.488527 2.924946 3.437417 16 H 4.237349 3.391519 3.321599 2.731178 2.496061 17 H 3.309409 4.533327 3.946585 3.465316 3.910074 18 H 4.124637 3.910071 3.465315 3.946587 4.533340 19 H 4.901714 2.496058 2.731180 3.321609 3.391542 20 H 2.476337 4.365721 3.502125 2.192862 2.838951 21 H 3.313347 3.178325 2.220503 1.119544 2.162596 22 H 4.150413 2.162596 1.119544 2.220503 3.178320 23 H 4.335928 2.838953 2.192862 3.502125 4.365728 11 12 13 14 15 11 O 0.000000 12 O 2.221997 0.000000 13 O 2.221997 4.422339 0.000000 14 C 3.410139 3.507572 4.364485 0.000000 15 C 3.410146 4.364507 3.507556 1.525397 0.000000 16 H 2.954405 2.851638 4.282034 1.121019 2.185499 17 H 4.498506 4.359773 5.403036 1.119071 2.183015 18 H 4.498514 5.403059 4.359760 2.183015 1.119071 19 H 2.954421 4.282067 2.851619 2.185499 1.121018 20 H 4.053142 3.073105 5.543826 2.198493 3.489550 21 H 3.149335 2.892677 4.343666 3.474022 3.961127 22 H 3.149331 4.343658 2.892681 3.961126 3.474021 23 H 4.053149 5.543836 3.073104 3.489550 2.198493 16 17 18 19 20 16 H 0.000000 17 H 1.806434 0.000000 18 H 2.928747 2.303160 0.000000 19 H 2.307415 2.928744 1.806434 0.000000 20 H 2.534708 2.512049 4.171126 4.187260 0.000000 21 H 3.743538 4.334356 4.924931 4.415035 2.510008 22 H 4.415026 4.924933 4.334355 3.743538 4.210746 23 H 4.187256 4.171130 2.512052 2.534706 4.814215 21 22 23 21 H 0.000000 22 H 2.374266 0.000000 23 H 4.210742 2.510006 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949408 0.9191234 0.6829873 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4910836841 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000928 0.000000 0.000271 Rot= 1.000000 0.000000 0.000076 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) = -0.159528419824 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.79D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=8.30D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.14D-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 -0.000477934 0.000025947 0.000041534 2 6 -0.000477913 -0.000025944 0.000041495 3 6 -0.000338015 -0.000001390 -0.000017500 4 6 -0.000338026 0.000001383 -0.000017463 5 1 -0.000018908 -0.000027085 0.000075047 6 1 -0.000018908 0.000027083 0.000075037 7 6 0.000525178 -0.000009281 0.000144866 8 6 0.000109686 -0.000005821 0.000700037 9 6 0.000109700 0.000005840 0.000700022 10 6 0.000525175 0.000009304 0.000144895 11 8 0.001422169 0.000000009 -0.001640388 12 8 0.001127453 0.000167227 -0.000206890 13 8 0.001127517 -0.000167222 -0.000206975 14 6 -0.001343490 -0.000026695 0.000054208 15 6 -0.001343477 0.000026653 0.000054229 16 1 -0.000162182 0.000004588 0.000053530 17 1 -0.000132659 0.000006142 -0.000064474 18 1 -0.000132657 -0.000006146 -0.000064468 19 1 -0.000162178 -0.000004594 0.000053529 20 1 -0.000026141 0.000004152 -0.000015338 21 1 0.000025878 0.000015459 0.000055200 22 1 0.000025874 -0.000015456 0.000055201 23 1 -0.000026140 -0.000004153 -0.000015333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640388 RMS 0.000441154 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 = 0.000000036 at pt 71 Maximum DWI gradient std dev = 0.016826768 at pt 35 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26170 NET REACTION COORDINATE UP TO THIS POINT = 5.28841 # 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 -2.409241 0.671991 -0.656208 2 6 0 -2.409236 -0.672014 -0.656197 3 6 0 -1.184991 -1.289392 -0.039830 4 6 0 -1.185000 1.289386 -0.039848 5 1 0 -3.203602 1.315837 -1.042859 6 1 0 -3.203593 -1.315872 -1.042838 7 6 0 1.334636 1.142620 -0.177856 8 6 0 0.024621 0.774462 -0.835590 9 6 0 0.024625 -0.774470 -0.835583 10 6 0 1.334645 -1.142616 -0.177853 11 8 0 2.054332 0.000005 0.185680 12 8 0 1.863979 -2.209904 0.084333 13 8 0 1.863959 2.209913 0.084332 14 6 0 -1.074206 -0.762761 1.398629 15 6 0 -1.074215 0.762777 1.398619 16 1 0 -0.133545 -1.153701 1.866293 17 1 0 -1.935652 -1.151604 1.997880 18 1 0 -1.935669 1.151618 1.997861 19 1 0 -0.133561 1.153735 1.866281 20 1 0 -1.212471 -2.407090 -0.054503 21 1 0 0.002733 -1.185265 -1.877289 22 1 0 0.002733 1.185247 -1.877301 23 1 0 -1.212489 2.407084 -0.054537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344005 0.000000 3 C 2.392850 1.503276 0.000000 4 C 1.503276 2.392850 2.578778 0.000000 5 H 1.093182 2.175334 3.445007 2.254214 0.000000 6 H 2.175334 1.093182 2.254214 3.445008 2.631710 7 C 3.803541 4.187874 3.504604 2.527678 4.623185 8 C 2.442613 2.836924 2.521088 1.536729 3.279858 9 C 2.836922 2.442612 1.536729 2.521089 3.851466 10 C 4.187875 3.803541 2.527678 3.504610 5.233346 11 O 4.591712 4.591710 3.493796 3.493800 5.557570 12 O 5.207122 4.601506 3.187315 4.642922 6.275491 13 O 4.601504 5.207119 4.642914 3.187310 5.267837 14 C 2.839575 2.452111 1.535831 2.508545 3.849125 15 C 2.452110 2.839573 2.508546 1.535831 3.286484 16 H 3.856806 3.431289 2.181113 3.272248 4.897656 17 H 3.254837 2.738323 2.175946 3.267146 4.116073 18 H 2.738319 3.254831 3.267143 2.175946 3.298575 19 H 3.431289 3.856806 3.272252 2.181113 4.232555 20 H 3.357834 2.191979 1.118133 3.696608 4.336086 21 H 3.279948 2.751743 2.190385 3.303150 4.151189 22 H 2.751748 3.279956 3.303154 2.190385 3.315710 23 H 2.191979 3.357834 3.696608 1.118132 2.476314 6 7 8 9 10 6 H 0.000000 7 C 5.233345 0.000000 8 C 3.851469 1.511388 0.000000 9 C 3.279857 2.413290 1.548932 0.000000 10 C 4.623183 2.285235 2.413290 1.511388 0.000000 11 O 5.557568 1.398459 2.400521 2.400521 1.398459 12 O 5.267836 3.404168 3.624353 2.507976 1.219853 13 O 6.275489 1.219853 2.507976 3.624353 3.404168 14 C 3.286485 3.452289 2.926125 2.489833 2.903816 15 C 3.849123 2.903811 2.489833 2.926130 3.452302 16 H 4.232557 3.406933 3.323101 2.732941 2.516791 17 H 3.298579 4.548854 3.947272 3.466039 3.927943 18 H 4.116065 3.927941 3.466039 3.947273 4.548867 19 H 4.897656 2.516789 2.732944 3.323111 3.406955 20 H 2.476314 4.370745 3.501823 2.192246 2.846385 21 H 3.315704 3.175073 2.219492 1.119993 2.159605 22 H 4.151199 2.159605 1.119993 2.219492 3.175068 23 H 4.336086 2.846388 2.192245 3.501824 4.370751 11 12 13 14 15 11 O 0.000000 12 O 2.220407 0.000000 13 O 2.220406 4.419817 0.000000 14 C 3.441047 3.529097 4.381436 0.000000 15 C 3.441053 4.381457 3.529082 1.525538 0.000000 16 H 2.990368 2.877681 4.298757 1.120886 2.185513 17 H 4.531031 4.383932 5.422039 1.119103 2.183127 18 H 4.531039 5.422060 4.383920 2.183127 1.119103 19 H 2.990383 4.298787 2.877663 2.185513 1.120886 20 H 4.064947 3.085887 5.549812 2.198756 3.489804 21 H 3.141618 2.891727 4.340433 3.474183 3.960588 22 H 3.141615 4.340426 2.891730 3.960587 3.474183 23 H 4.064954 5.549822 3.085886 3.489804 2.198756 16 17 18 19 20 16 H 0.000000 17 H 1.806906 0.000000 18 H 2.929070 2.303221 0.000000 19 H 2.307436 2.929068 1.806906 0.000000 20 H 2.534664 2.512272 4.171284 4.187235 0.000000 21 H 3.746195 4.333060 4.922927 4.416313 2.508411 22 H 4.416304 4.922930 4.333060 3.746195 4.207636 23 H 4.187230 4.171288 2.512274 2.534662 4.814174 21 22 23 21 H 0.000000 22 H 2.370513 0.000000 23 H 4.207632 2.508409 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962452 0.9133321 0.6797396 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.1026403071 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000890 0.000000 0.000276 Rot= 1.000000 0.000000 0.000135 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) = -0.159741702355 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=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.63D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.42D-09 Max=8.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048316 0.000000702 -0.000178166 2 6 -0.000048313 -0.000000698 -0.000178184 3 6 -0.000196915 0.000006096 0.000188057 4 6 -0.000196916 -0.000006104 0.000188085 5 1 0.000003010 0.000000716 -0.000027749 6 1 0.000003010 -0.000000715 -0.000027752 7 6 0.000296211 -0.000018267 0.000021811 8 6 0.000011457 -0.000002435 0.000493244 9 6 0.000011460 0.000002449 0.000493237 10 6 0.000296201 0.000018288 0.000021833 11 8 0.000699701 0.000000007 -0.001118181 12 8 0.000585402 0.000096443 -0.000204371 13 8 0.000585447 -0.000096429 -0.000204446 14 6 -0.000807726 -0.000011413 0.000196704 15 6 -0.000807708 0.000011369 0.000196719 16 1 -0.000105070 0.000004818 0.000047325 17 1 -0.000070026 0.000005271 -0.000028063 18 1 -0.000070026 -0.000005275 -0.000028058 19 1 -0.000105067 -0.000004823 0.000047327 20 1 -0.000016002 0.000001818 0.000013632 21 1 -0.000001905 0.000007815 0.000036680 22 1 -0.000001908 -0.000007813 0.000036680 23 1 -0.000016001 -0.000001818 0.000013636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118181 RMS 0.000264678 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 = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.015295409 at pt 73 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26266 NET REACTION COORDINATE UP TO THIS POINT = 5.55107 # 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 -2.409118 0.672005 -0.660491 2 6 0 -2.409113 -0.672028 -0.660481 3 6 0 -1.188401 -1.289410 -0.035825 4 6 0 -1.188410 1.289405 -0.035842 5 1 0 -3.200894 1.315987 -1.052163 6 1 0 -3.200885 -1.316022 -1.052143 7 6 0 1.338839 1.142820 -0.177968 8 6 0 0.024312 0.774568 -0.826302 9 6 0 0.024316 -0.774576 -0.826295 10 6 0 1.338847 -1.142816 -0.177965 11 8 0 2.065481 0.000005 0.170871 12 8 0 1.871781 -2.209141 0.080961 13 8 0 1.871762 2.209150 0.080958 14 6 0 -1.089237 -0.762741 1.403122 15 6 0 -1.089245 0.762756 1.403112 16 1 0 -0.152112 -1.153631 1.877666 17 1 0 -1.955543 -1.151639 1.995362 18 1 0 -1.955558 1.151652 1.995343 19 1 0 -0.152128 1.153663 1.877655 20 1 0 -1.215885 -2.407113 -0.050520 21 1 0 0.001339 -1.183452 -1.869232 22 1 0 0.001339 1.183434 -1.869243 23 1 0 -1.215902 2.407107 -0.050553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344033 0.000000 3 C 2.393221 1.503827 0.000000 4 C 1.503827 2.393221 2.578815 0.000000 5 H 1.093174 2.175439 3.445456 2.254707 0.000000 6 H 2.175439 1.093174 2.254707 3.445456 2.632009 7 C 3.808106 4.192092 3.510398 2.535483 4.626378 8 C 2.441228 2.835788 2.521018 1.536418 3.278125 9 C 2.835787 2.441227 1.536418 2.521019 3.850123 10 C 4.192094 3.808106 2.535483 3.510403 5.236333 11 O 4.600520 4.600519 3.506147 3.506151 5.564380 12 O 5.213141 4.608525 3.197539 4.649541 6.280328 13 O 4.608524 5.213138 4.649533 3.197535 5.273854 14 C 2.838851 2.451277 1.535507 2.508337 3.848198 15 C 2.451276 2.838850 2.508337 1.535507 3.285346 16 H 3.856068 3.430479 2.180316 3.271674 4.896732 17 H 3.253454 2.736650 2.175593 3.266952 4.114303 18 H 2.736646 3.253448 3.266950 2.175593 3.296234 19 H 3.430479 3.856069 3.271677 2.180316 4.231448 20 H 3.358100 2.192343 1.118137 3.696649 4.336476 21 H 3.273237 2.744616 2.188171 3.300279 4.143561 22 H 2.744621 3.273244 3.300283 2.188171 3.307489 23 H 2.192343 3.358100 3.696649 1.118137 2.476682 6 7 8 9 10 6 H 0.000000 7 C 5.236333 0.000000 8 C 3.850125 1.511267 0.000000 9 C 3.278123 2.413443 1.549144 0.000000 10 C 4.626376 2.285637 2.413443 1.511267 0.000000 11 O 5.564378 1.398472 2.400140 2.400140 1.398472 12 O 5.273853 3.403927 3.624746 2.508828 1.219880 13 O 6.280327 1.219880 2.508828 3.624746 3.403926 14 C 3.285347 3.467933 2.928078 2.492075 2.922308 15 C 3.848196 2.922303 2.492075 2.928081 3.467945 16 H 4.231450 3.423778 3.325736 2.736095 2.539428 17 H 3.296238 4.565179 3.948656 3.467530 3.946699 18 H 4.114295 3.946697 3.467530 3.948658 4.565190 19 H 4.896732 2.539426 2.736097 3.325745 3.423798 20 H 2.476682 4.375486 3.501859 2.192054 2.853304 21 H 3.307484 3.171880 2.218574 1.120458 2.156610 22 H 4.143570 2.156610 1.120458 2.218574 3.171876 23 H 4.336476 2.853306 2.192054 3.501859 4.375492 11 12 13 14 15 11 O 0.000000 12 O 2.219444 0.000000 13 O 2.219444 4.418291 0.000000 14 C 3.471667 3.550747 4.398609 0.000000 15 C 3.471672 4.398628 3.550734 1.525496 0.000000 16 H 3.026838 2.904892 4.316540 1.120799 2.185396 17 H 4.563298 4.408134 5.441333 1.119141 2.183149 18 H 4.563305 5.441352 4.408124 2.183149 1.119141 19 H 3.026851 4.316569 2.904875 2.185397 1.120799 20 H 4.075610 3.096798 5.555243 2.198425 3.489577 21 H 3.134211 2.890301 4.337219 3.474860 3.960471 22 H 3.134207 4.337213 2.890304 3.960470 3.474860 23 H 4.075616 5.555252 3.096797 3.489577 2.198425 16 17 18 19 20 16 H 0.000000 17 H 1.807268 0.000000 18 H 2.929265 2.303291 0.000000 19 H 2.307294 2.929263 1.807268 0.000000 20 H 2.533916 2.511760 4.171029 4.186712 0.000000 21 H 3.750158 4.331915 4.921087 4.418690 2.507328 22 H 4.418682 4.921090 4.331915 3.750158 4.204928 23 H 4.186709 4.171032 2.511762 2.533915 4.814220 21 22 23 21 H 0.000000 22 H 2.366886 0.000000 23 H 4.204924 2.507326 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964337 0.9083304 0.6770951 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.7477038400 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000802 0.000000 0.000273 Rot= 1.000000 0.000000 0.000168 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) = -0.159864250784 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.60D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.64D-09 Max=8.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034638 0.000007191 -0.000118395 2 6 0.000034639 -0.000007185 -0.000118416 3 6 -0.000102562 0.000011325 0.000132164 4 6 -0.000102559 -0.000011332 0.000132187 5 1 0.000018355 -0.000004194 -0.000019720 6 1 0.000018356 0.000004196 -0.000019722 7 6 0.000165619 -0.000027193 0.000007351 8 6 0.000014284 -0.000006276 0.000269724 9 6 0.000014287 0.000006284 0.000269719 10 6 0.000165616 0.000027216 0.000007366 11 8 0.000256125 0.000000004 -0.000573759 12 8 0.000244185 0.000036006 -0.000145941 13 8 0.000244217 -0.000035996 -0.000146010 14 6 -0.000403402 -0.000009156 0.000121242 15 6 -0.000403387 0.000009116 0.000121255 16 1 -0.000063900 0.000004622 0.000027533 17 1 -0.000025710 0.000005231 -0.000018523 18 1 -0.000025710 -0.000005232 -0.000018519 19 1 -0.000063896 -0.000004627 0.000027536 20 1 -0.000007698 0.000001972 0.000011019 21 1 -0.000001900 0.000003585 0.000020443 22 1 -0.000001901 -0.000003584 0.000020444 23 1 -0.000007698 -0.000001973 0.000011022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573759 RMS 0.000132863 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 = 0.000000087 at pt 71 Maximum DWI gradient std dev = 0.028015430 at pt 196 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26487 NET REACTION COORDINATE UP TO THIS POINT = 5.81595 # 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 -2.407986 0.672022 -0.665387 2 6 0 -2.407982 -0.672045 -0.665378 3 6 0 -1.191576 -1.289443 -0.031138 4 6 0 -1.191585 1.289437 -0.031153 5 1 0 -3.196356 1.316131 -1.063623 6 1 0 -3.196348 -1.316163 -1.063606 7 6 0 1.342928 1.142998 -0.178087 8 6 0 0.023985 0.774645 -0.816693 9 6 0 0.023990 -0.774652 -0.816686 10 6 0 1.342936 -1.142993 -0.178082 11 8 0 2.075627 0.000006 0.157484 12 8 0 1.879318 -2.208744 0.076123 13 8 0 1.879301 2.208754 0.076116 14 6 0 -1.104432 -0.762701 1.408205 15 6 0 -1.104440 0.762712 1.408197 16 1 0 -0.171158 -1.153571 1.890095 17 1 0 -1.975773 -1.151631 1.993097 18 1 0 -1.975786 1.151640 1.993081 19 1 0 -0.171171 1.153598 1.890084 20 1 0 -1.219036 -2.407153 -0.045652 21 1 0 -0.000463 -1.181654 -1.860833 22 1 0 -0.000465 1.181637 -1.860843 23 1 0 -1.219053 2.407146 -0.045681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344067 0.000000 3 C 2.393590 1.504356 0.000000 4 C 1.504356 2.393590 2.578881 0.000000 5 H 1.093159 2.175540 3.445894 2.255175 0.000000 6 H 2.175540 1.093159 2.255175 3.445894 2.632294 7 C 3.811645 4.195373 3.515974 2.542989 4.628094 8 C 2.438834 2.833773 2.520942 1.536130 3.274871 9 C 2.833772 2.438833 1.536130 2.520942 3.847464 10 C 4.195374 3.811645 2.542989 3.515978 5.238001 11 O 4.607766 4.607765 3.517509 3.517512 5.569299 12 O 5.218201 4.614347 3.207336 4.656095 6.283807 13 O 4.614347 5.218199 4.656089 3.207333 5.278075 14 C 2.838568 2.450961 1.535174 2.508110 3.848067 15 C 2.450960 2.838567 2.508111 1.535174 3.285160 16 H 3.855733 3.430115 2.179644 3.271201 4.896499 17 H 3.252699 2.735744 2.175197 3.266703 4.113782 18 H 2.735742 3.252695 3.266701 2.175197 3.295495 19 H 3.430115 3.855734 3.271203 2.179645 4.231141 20 H 3.358421 2.192773 1.118141 3.696720 4.336923 21 H 3.265176 2.735866 2.185899 3.297392 4.133789 22 H 2.735869 3.265181 3.297394 2.185899 3.296569 23 H 2.192773 3.358421 3.696720 1.118141 2.477145 6 7 8 9 10 6 H 0.000000 7 C 5.238000 0.000000 8 C 3.847466 1.510997 0.000000 9 C 3.274871 2.413460 1.549297 0.000000 10 C 4.628093 2.285991 2.413460 1.510997 0.000000 11 O 5.569298 1.398530 2.399650 2.399650 1.398530 12 O 5.278074 3.403896 3.624912 2.509177 1.219897 13 O 6.283806 1.219897 2.509177 3.624912 3.403896 14 C 3.285161 3.483903 2.930346 2.494718 2.941180 15 C 3.848066 2.941177 2.494718 2.930349 3.483912 16 H 4.231142 3.441521 3.329084 2.740133 2.563191 17 H 3.295498 4.581827 3.950251 3.469300 3.965844 18 H 4.113777 3.965843 3.469300 3.950252 4.581834 19 H 4.896499 2.563190 2.740134 3.329090 3.441535 20 H 2.477145 4.380042 3.501920 2.191955 2.859955 21 H 3.296566 3.168649 2.217641 1.120933 2.153571 22 H 4.133795 2.153571 1.120933 2.217641 3.168646 23 H 4.336923 2.859956 2.191954 3.501920 4.380046 11 12 13 14 15 11 O 0.000000 12 O 2.218948 0.000000 13 O 2.218948 4.417497 0.000000 14 C 3.501257 3.573268 4.416635 0.000000 15 C 3.501260 4.416648 3.573259 1.525413 0.000000 16 H 3.062796 2.933996 4.335912 1.120713 2.185265 17 H 4.594516 4.433283 5.461556 1.119196 2.183126 18 H 4.594521 5.461569 4.433276 2.183126 1.119196 19 H 3.062805 4.335931 2.933985 2.185265 1.120713 20 H 4.085398 3.107087 5.560675 2.197967 3.489248 21 H 3.127310 2.887955 4.333606 3.475756 3.960540 22 H 3.127308 4.333602 2.887957 3.960539 3.475756 23 H 4.085403 5.560681 3.107087 3.489248 2.197967 16 17 18 19 20 16 H 0.000000 17 H 1.807553 0.000000 18 H 2.929384 2.303271 0.000000 19 H 2.307169 2.929382 1.807553 0.000000 20 H 2.533107 2.511072 4.170625 4.186173 0.000000 21 H 3.754915 4.330765 4.919229 4.421755 2.506322 22 H 4.421750 4.919231 4.330765 3.754915 4.202291 23 H 4.186170 4.170627 2.511073 2.533106 4.814299 21 22 23 21 H 0.000000 22 H 2.363291 0.000000 23 H 4.202288 2.506320 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962218 0.9036218 0.6746231 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4041783933 Hartrees. Integral buffers will 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\mkn112\Desktop\gaussian\diels alder 2\da_ts_exo_freq_irc.chk" B after Tr= -0.000784 0.000000 0.000284 Rot= 1.000000 0.000000 0.000180 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) = -0.159909018015 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=6.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.57D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.53D-09 Max=7.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016209 0.000010947 0.000001734 2 6 0.000016207 -0.000010939 0.000001720 3 6 -0.000026086 0.000014762 0.000021956 4 6 -0.000026086 -0.000014767 0.000021971 5 1 0.000016315 -0.000007988 0.000006283 6 1 0.000016320 0.000007993 0.000006283 7 6 0.000060145 -0.000017477 0.000008142 8 6 0.000023879 -0.000006566 0.000038249 9 6 0.000023875 0.000006573 0.000038244 10 6 0.000060143 0.000017510 0.000008146 11 8 -0.000090635 -0.000000003 -0.000078579 12 8 0.000002608 0.000025532 -0.000026901 13 8 0.000002614 -0.000025544 -0.000026962 14 6 -0.000037372 -0.000011167 -0.000001335 15 6 -0.000037361 0.000011137 -0.000001324 16 1 -0.000028085 0.000005047 0.000001816 17 1 0.000016763 0.000005850 -0.000015664 18 1 0.000016756 -0.000005848 -0.000015654 19 1 -0.000028078 -0.000005050 0.000001821 20 1 -0.000001056 0.000002439 0.000001467 21 1 0.000001991 -0.000000061 0.000003559 22 1 0.000001992 0.000000062 0.000003560 23 1 -0.000001058 -0.000002439 0.000001469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090635 RMS 0.000023900 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 = 0.000000088 at pt 191 Maximum DWI gradient std dev = 0.125411287 at pt 414 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26484 NET REACTION COORDINATE UP TO THIS POINT = 6.08079 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000275 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10949 -6.08079 2 -0.10944 -5.81595 3 -0.10932 -5.55107 4 -0.10911 -5.28841 5 -0.10874 -5.02671 6 -0.10811 -4.76489 7 -0.10696 -4.50501 8 -0.10476 -4.24322 9 -0.10092 -3.97887 10 -0.09539 -3.71382 11 -0.08844 -3.44860 12 -0.08045 -3.18333 13 -0.07180 -2.91804 14 -0.06282 -2.65275 15 -0.05379 -2.38746 16 -0.04491 -2.12218 17 -0.03636 -1.85690 18 -0.02826 -1.59162 19 -0.02075 -1.32636 20 -0.01399 -1.06110 21 -0.00820 -0.79585 22 -0.00371 -0.53059 23 -0.00090 -0.26534 24 0.00000 0.00000 25 -0.00082 0.26529 26 -0.00281 0.53048 27 -0.00541 0.79567 28 -0.00822 1.06086 29 -0.01099 1.32605 30 -0.01361 1.59127 31 -0.01603 1.85650 32 -0.01824 2.12176 33 -0.02025 2.38703 34 -0.02206 2.65231 35 -0.02371 2.91760 36 -0.02520 3.18288 37 -0.02656 3.44816 38 -0.02780 3.71344 39 -0.02894 3.97873 40 -0.02998 4.24401 41 -0.03095 4.50929 42 -0.03184 4.77458 43 -0.03266 5.03987 44 -0.03343 5.30516 45 -0.03414 5.57045 46 -0.03480 5.83573 47 -0.03541 6.10102 48 -0.03599 6.36630 49 -0.03653 6.63159 50 -0.03703 6.89687 51 -0.03750 7.16215 52 -0.03795 7.42743 53 -0.03837 7.69272 54 -0.03877 7.95800 55 -0.03915 8.22329 56 -0.03951 8.48858 57 -0.03986 8.75387 58 -0.04019 9.01916 59 -0.04051 9.28445 60 -0.04081 9.54975 61 -0.04109 9.81505 62 -0.04136 10.08035 63 -0.04162 10.34565 64 -0.04187 10.61095 65 -0.04210 10.87625 66 -0.04232 11.14155 67 -0.04253 11.40685 68 -0.04272 11.67216 69 -0.04290 11.93746 70 -0.04307 12.20276 71 -0.04323 12.46806 72 -0.04338 12.73337 73 -0.04352 12.99867 74 -0.04365 13.26397 -------------------------------------------------------------------------- Total number of points: 73 Total number of gradient calculations: 74 Total number of Hessian calculations: 74 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.407986 0.672022 -0.665387 2 6 0 -2.407982 -0.672045 -0.665378 3 6 0 -1.191576 -1.289443 -0.031138 4 6 0 -1.191585 1.289437 -0.031153 5 1 0 -3.196356 1.316131 -1.063623 6 1 0 -3.196348 -1.316163 -1.063606 7 6 0 1.342928 1.142998 -0.178087 8 6 0 0.023985 0.774645 -0.816693 9 6 0 0.023990 -0.774652 -0.816686 10 6 0 1.342936 -1.142993 -0.178082 11 8 0 2.075627 0.000006 0.157484 12 8 0 1.879318 -2.208744 0.076123 13 8 0 1.879301 2.208754 0.076116 14 6 0 -1.104432 -0.762701 1.408205 15 6 0 -1.104440 0.762712 1.408197 16 1 0 -0.171158 -1.153571 1.890095 17 1 0 -1.975773 -1.151631 1.993097 18 1 0 -1.975786 1.151640 1.993081 19 1 0 -0.171171 1.153598 1.890084 20 1 0 -1.219036 -2.407153 -0.045652 21 1 0 -0.000463 -1.181654 -1.860833 22 1 0 -0.000465 1.181637 -1.860843 23 1 0 -1.219053 2.407146 -0.045681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344067 0.000000 3 C 2.393590 1.504356 0.000000 4 C 1.504356 2.393590 2.578881 0.000000 5 H 1.093159 2.175540 3.445894 2.255175 0.000000 6 H 2.175540 1.093159 2.255175 3.445894 2.632294 7 C 3.811645 4.195373 3.515974 2.542989 4.628094 8 C 2.438834 2.833773 2.520942 1.536130 3.274871 9 C 2.833772 2.438833 1.536130 2.520942 3.847464 10 C 4.195374 3.811645 2.542989 3.515978 5.238001 11 O 4.607766 4.607765 3.517509 3.517512 5.569299 12 O 5.218201 4.614347 3.207336 4.656095 6.283807 13 O 4.614347 5.218199 4.656089 3.207333 5.278075 14 C 2.838568 2.450961 1.535174 2.508110 3.848067 15 C 2.450960 2.838567 2.508111 1.535174 3.285160 16 H 3.855733 3.430115 2.179644 3.271201 4.896499 17 H 3.252699 2.735744 2.175197 3.266703 4.113782 18 H 2.735742 3.252695 3.266701 2.175197 3.295495 19 H 3.430115 3.855734 3.271203 2.179645 4.231141 20 H 3.358421 2.192773 1.118141 3.696720 4.336923 21 H 3.265176 2.735866 2.185899 3.297392 4.133789 22 H 2.735869 3.265181 3.297394 2.185899 3.296569 23 H 2.192773 3.358421 3.696720 1.118141 2.477145 6 7 8 9 10 6 H 0.000000 7 C 5.238000 0.000000 8 C 3.847466 1.510997 0.000000 9 C 3.274871 2.413460 1.549297 0.000000 10 C 4.628093 2.285991 2.413460 1.510997 0.000000 11 O 5.569298 1.398530 2.399650 2.399650 1.398530 12 O 5.278074 3.403896 3.624912 2.509177 1.219897 13 O 6.283806 1.219897 2.509177 3.624912 3.403896 14 C 3.285161 3.483903 2.930346 2.494718 2.941180 15 C 3.848066 2.941177 2.494718 2.930349 3.483912 16 H 4.231142 3.441521 3.329084 2.740133 2.563191 17 H 3.295498 4.581827 3.950251 3.469300 3.965844 18 H 4.113777 3.965843 3.469300 3.950252 4.581834 19 H 4.896499 2.563190 2.740134 3.329090 3.441535 20 H 2.477145 4.380042 3.501920 2.191955 2.859955 21 H 3.296566 3.168649 2.217641 1.120933 2.153571 22 H 4.133795 2.153571 1.120933 2.217641 3.168646 23 H 4.336923 2.859956 2.191954 3.501920 4.380046 11 12 13 14 15 11 O 0.000000 12 O 2.218948 0.000000 13 O 2.218948 4.417497 0.000000 14 C 3.501257 3.573268 4.416635 0.000000 15 C 3.501260 4.416648 3.573259 1.525413 0.000000 16 H 3.062796 2.933996 4.335912 1.120713 2.185265 17 H 4.594516 4.433283 5.461556 1.119196 2.183126 18 H 4.594521 5.461569 4.433276 2.183126 1.119196 19 H 3.062805 4.335931 2.933985 2.185265 1.120713 20 H 4.085398 3.107087 5.560675 2.197967 3.489248 21 H 3.127310 2.887955 4.333606 3.475756 3.960540 22 H 3.127308 4.333602 2.887957 3.960539 3.475756 23 H 4.085403 5.560681 3.107087 3.489248 2.197967 16 17 18 19 20 16 H 0.000000 17 H 1.807553 0.000000 18 H 2.929384 2.303271 0.000000 19 H 2.307169 2.929382 1.807553 0.000000 20 H 2.533107 2.511072 4.170625 4.186173 0.000000 21 H 3.754915 4.330765 4.919229 4.421755 2.506322 22 H 4.421750 4.919231 4.330765 3.754915 4.202291 23 H 4.186170 4.170627 2.511073 2.533106 4.814299 21 22 23 21 H 0.000000 22 H 2.363291 0.000000 23 H 4.202288 2.506320 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2962218 0.9036218 0.6746231 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59344 -1.48283 -1.45386 -1.37367 -1.21541 Alpha occ. eigenvalues -- -1.21098 -1.17971 -0.97495 -0.90156 -0.87235 Alpha occ. eigenvalues -- -0.84118 -0.79486 -0.69155 -0.68120 -0.66652 Alpha occ. eigenvalues -- -0.66011 -0.63042 -0.59972 -0.58572 -0.56734 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44735 -0.44299 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41801 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03489 0.05509 0.07887 Alpha virt. eigenvalues -- 0.08988 0.09106 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13348 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16073 0.16577 0.16663 0.17933 0.18791 Alpha virt. eigenvalues -- 0.19314 0.21987 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163521 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163521 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067031 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067031 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854440 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854440 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 3.694829 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136841 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136841 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.694829 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.249330 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.254974 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.254974 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.164547 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.164547 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.902739 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.901330 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901330 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902739 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.877476 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857606 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857606 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877476 Mulliken charges: 1 1 C -0.163521 2 C -0.163521 3 C -0.067031 4 C -0.067031 5 H 0.145560 6 H 0.145560 7 C 0.305171 8 C -0.136841 9 C -0.136841 10 C 0.305171 11 O -0.249330 12 O -0.254974 13 O -0.254974 14 C -0.164547 15 C -0.164547 16 H 0.097261 17 H 0.098670 18 H 0.098670 19 H 0.097261 20 H 0.122524 21 H 0.142394 22 H 0.142394 23 H 0.122524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017961 2 C -0.017961 3 C 0.055492 4 C 0.055492 7 C 0.305171 8 C 0.005553 9 C 0.005553 10 C 0.305171 11 O -0.249330 12 O -0.254974 13 O -0.254974 14 C 0.031384 15 C 0.031384 APT charges: 1 1 C -0.163521 2 C -0.163521 3 C -0.067031 4 C -0.067031 5 H 0.145560 6 H 0.145560 7 C 0.305171 8 C -0.136841 9 C -0.136841 10 C 0.305171 11 O -0.249330 12 O -0.254974 13 O -0.254974 14 C -0.164547 15 C -0.164547 16 H 0.097261 17 H 0.098670 18 H 0.098670 19 H 0.097261 20 H 0.122524 21 H 0.142394 22 H 0.142394 23 H 0.122524 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017961 2 C -0.017961 3 C 0.055492 4 C 0.055492 7 C 0.305171 8 C 0.005553 9 C 0.005553 10 C 0.305171 11 O -0.249330 12 O -0.254974 13 O -0.254974 14 C 0.031384 15 C 0.031384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9767 Y= 0.0000 Z= -1.6908 Tot= 5.2561 N-N= 4.754041783933D+02 E-N=-8.524191359759D+02 KE=-4.740278712693D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.163 0.000 94.382 9.026 0.000 39.464 This type of calculation cannot be archived. Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 3 minutes 39.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 16:34:01 2015.