Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6304. 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 20-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-b erny-631g 2 irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=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=4,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.31082 -1.36561 0.29801 C 2.39762 -0.77904 -0.57932 C 2.39762 0.77904 -0.57931 C 1.31082 1.36561 0.29803 C 0.93296 0.70166 1.46075 C 0.93296 -0.70168 1.46074 H 3.35706 1.14215 -0.1878 H 3.35705 -1.14215 -0.18782 H 2.32467 -1.17511 -1.59775 H 1.158 -2.44028 0.23193 H 1.15801 2.44028 0.23197 H 0.42664 1.24138 2.25646 H 0.42664 -1.24141 2.25645 H 2.32468 1.17513 -1.59773 C -1.50827 1.1418 -0.20679 C -0.3822 0.69694 -1.05698 C -0.3822 -0.69694 -1.05698 C -1.50827 -1.14179 -0.20679 O -2.06896 0. 0.37805 H -0.00568 1.34305 -1.83848 H -0.00569 -1.34304 -1.83849 O -1.9363 -2.24239 0.01617 O -1.9363 2.24239 0.01617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310815 -1.365614 0.298008 2 6 0 2.397615 -0.779036 -0.579324 3 6 0 2.397619 0.779043 -0.579311 4 6 0 1.310822 1.365613 0.298030 5 6 0 0.932957 0.701661 1.460750 6 6 0 0.932957 -0.701678 1.460741 7 1 0 3.357055 1.142146 -0.187801 8 1 0 3.357050 -1.142150 -0.187821 9 1 0 2.324670 -1.175106 -1.597745 10 1 0 1.158003 -2.440284 0.231933 11 1 0 1.158006 2.440282 0.231965 12 1 0 0.426642 1.241378 2.256463 13 1 0 0.426642 -1.241406 2.256447 14 1 0 2.324677 1.175130 -1.597725 15 6 0 -1.508272 1.141797 -0.206788 16 6 0 -0.382197 0.696939 -1.056980 17 6 0 -0.382196 -0.696937 -1.056977 18 6 0 -1.508273 -1.141793 -0.206785 19 8 0 -2.068956 0.000002 0.378047 20 1 0 -0.005677 1.343045 -1.838483 21 1 0 -0.005688 -1.343041 -1.838489 22 8 0 -1.936301 -2.242389 0.016171 23 8 0 -1.936301 2.242393 0.016166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514899 0.000000 3 C 2.559372 1.558079 0.000000 4 C 2.731227 2.559373 1.514899 0.000000 5 C 2.401743 2.915405 2.512583 1.391234 0.000000 6 C 1.391235 2.512583 2.915404 2.401743 1.403339 7 H 3.272914 2.182832 1.098017 2.114956 2.964456 8 H 2.114957 1.098017 2.182832 3.272915 3.463185 9 H 2.158257 1.095159 2.204819 3.328228 3.848832 10 H 1.087489 2.225875 3.543844 3.809537 3.381191 11 H 3.809535 3.543844 2.225876 1.087488 2.140879 12 H 3.378419 4.001062 3.484267 2.152363 1.086650 13 H 2.152364 3.484267 4.001061 3.378420 2.159861 14 H 3.328228 2.204819 1.095159 2.158257 3.393424 15 C 3.806466 4.368562 3.940349 2.872669 2.988980 16 C 2.992726 3.183396 2.821752 2.269249 2.840531 17 C 2.269229 2.821744 3.183403 2.992736 3.166173 18 C 2.872659 3.940348 4.368567 3.806471 3.484049 19 O 3.646116 4.633974 4.633976 3.646121 3.267423 20 H 3.692503 3.444491 2.771181 2.509655 3.489605 21 H 2.509643 2.771184 3.444511 3.692522 3.993349 22 O 3.375193 4.612900 5.316626 4.862194 4.357394 23 O 4.862192 5.316622 4.612900 3.375203 3.562769 6 7 8 9 10 6 C 0.000000 7 H 3.463182 0.000000 8 H 2.964456 2.284296 0.000000 9 H 3.393425 2.902312 1.747793 0.000000 10 H 2.140880 4.224430 2.587886 2.511874 0.000000 11 H 3.381191 2.587890 4.224433 4.216631 4.880566 12 H 2.159860 3.817276 4.499224 4.929181 4.264768 13 H 1.086650 4.499221 3.817275 4.296708 2.463910 14 H 3.848832 1.747792 2.902311 2.350236 4.216633 15 C 3.484057 4.865364 5.374768 4.689802 4.486959 16 C 3.166177 3.864672 4.256719 3.335282 3.725008 17 C 2.840520 4.256723 3.864661 2.801464 2.659466 18 C 2.988971 5.374770 4.865360 4.077663 2.997929 19 O 3.267424 5.573713 5.573711 4.958688 4.048408 20 H 3.993345 3.751410 4.495421 3.439412 4.467029 21 H 3.489602 4.495438 3.751409 2.348772 2.616250 22 O 3.562754 6.286199 5.410333 4.679711 3.108124 23 O 4.357407 5.410339 6.286200 5.695602 5.616826 11 12 13 14 15 11 H 0.000000 12 H 2.463911 0.000000 13 H 4.264768 2.482784 0.000000 14 H 2.511871 4.296707 4.929181 0.000000 15 C 2.997934 3.133914 3.935870 4.077660 0.000000 16 C 2.659483 3.453916 3.923035 2.801471 1.479449 17 C 3.725015 3.923031 3.453903 3.335297 2.317717 18 C 4.486960 3.935860 3.133900 4.689814 2.283590 19 O 4.048406 3.361171 3.361174 4.958691 1.400034 20 H 2.616265 4.118958 4.861557 2.348768 2.227268 21 H 4.467046 4.861560 4.118949 3.439441 3.330860 22 O 5.616824 4.768547 3.406509 5.695615 3.418426 23 O 3.108129 3.406532 4.768565 4.679704 1.201761 16 17 18 19 20 16 C 0.000000 17 C 1.393876 0.000000 18 C 2.317717 1.479450 0.000000 19 O 2.321676 2.321676 1.400032 0.000000 20 H 1.081650 2.216764 3.330864 3.312686 0.000000 21 H 2.216762 1.081651 2.227267 3.312683 2.686086 22 O 3.493786 2.440351 1.201761 2.275273 4.474638 23 O 2.440350 3.493786 3.418425 2.275274 2.824156 21 22 23 21 H 0.000000 22 O 2.824156 0.000000 23 O 4.474634 4.484782 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2239983 0.8479193 0.6468209 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3888278305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683395763 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-01 1.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.79D-02 3.28D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.90D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-07 8.09D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-10 3.98D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.90D-13 1.05D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.16D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does 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 -- -19.20127 -19.14543 -19.14543 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23148 -10.23145 -10.22561 -10.22505 -10.21706 Alpha occ. eigenvalues -- -10.21689 -10.20984 -10.20932 -1.12094 -1.05650 Alpha occ. eigenvalues -- -1.01833 -0.87274 -0.81559 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64121 -0.62292 -0.61480 -0.57390 Alpha occ. eigenvalues -- -0.53480 -0.50384 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43493 -0.42616 Alpha occ. eigenvalues -- -0.42027 -0.39954 -0.38853 -0.38175 -0.36453 Alpha occ. eigenvalues -- -0.35780 -0.34488 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26658 -0.24223 Alpha virt. eigenvalues -- -0.06777 -0.05264 0.01828 0.05336 0.05759 Alpha virt. eigenvalues -- 0.09717 0.10261 0.10575 0.12017 0.13759 Alpha virt. eigenvalues -- 0.14172 0.15262 0.16668 0.17506 0.17706 Alpha virt. eigenvalues -- 0.19840 0.21249 0.22064 0.22444 0.25424 Alpha virt. eigenvalues -- 0.27491 0.27661 0.30575 0.32445 0.38996 Alpha virt. eigenvalues -- 0.39926 0.42231 0.44301 0.45572 0.46120 Alpha virt. eigenvalues -- 0.48471 0.49907 0.52367 0.54084 0.54213 Alpha virt. eigenvalues -- 0.55882 0.56262 0.57120 0.59321 0.61795 Alpha virt. eigenvalues -- 0.62009 0.63284 0.64369 0.65597 0.67821 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72977 0.75264 0.77413 Alpha virt. eigenvalues -- 0.77516 0.78683 0.81830 0.82097 0.82288 Alpha virt. eigenvalues -- 0.82949 0.83577 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86569 0.87615 0.89295 0.90768 0.92062 Alpha virt. eigenvalues -- 0.94365 0.94388 0.97266 0.99765 1.03091 Alpha virt. eigenvalues -- 1.04348 1.04437 1.07570 1.07802 1.08164 Alpha virt. eigenvalues -- 1.14987 1.15949 1.18245 1.19672 1.23772 Alpha virt. eigenvalues -- 1.24274 1.31776 1.35117 1.35612 1.37409 Alpha virt. eigenvalues -- 1.38487 1.40375 1.43684 1.45289 1.48604 Alpha virt. eigenvalues -- 1.50192 1.51633 1.52380 1.61575 1.63355 Alpha virt. eigenvalues -- 1.69149 1.71397 1.72031 1.73000 1.76318 Alpha virt. eigenvalues -- 1.77760 1.77916 1.79647 1.80460 1.82043 Alpha virt. eigenvalues -- 1.82443 1.84884 1.86000 1.86507 1.89833 Alpha virt. eigenvalues -- 1.92878 1.95326 1.96031 1.98622 2.01085 Alpha virt. eigenvalues -- 2.04069 2.05353 2.07169 2.08644 2.08798 Alpha virt. eigenvalues -- 2.13531 2.14460 2.22493 2.22561 2.26004 Alpha virt. eigenvalues -- 2.26709 2.29472 2.29544 2.31461 2.37112 Alpha virt. eigenvalues -- 2.37558 2.38753 2.41448 2.42279 2.46734 Alpha virt. eigenvalues -- 2.52131 2.57986 2.58166 2.62364 2.64354 Alpha virt. eigenvalues -- 2.65800 2.67076 2.67367 2.69234 2.69764 Alpha virt. eigenvalues -- 2.72647 2.81365 2.83421 2.89753 2.92093 Alpha virt. eigenvalues -- 2.99344 3.03272 3.08490 3.14581 3.23704 Alpha virt. eigenvalues -- 4.03913 4.09595 4.10942 4.17768 4.30240 Alpha virt. eigenvalues -- 4.34200 4.40749 4.41732 4.50943 4.54863 Alpha virt. eigenvalues -- 4.55467 4.74078 4.93966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989122 0.372834 -0.031944 -0.021631 -0.042791 0.546637 2 C 0.372834 5.061453 0.327479 -0.031944 -0.028381 -0.031219 3 C -0.031944 0.327479 5.061452 0.372834 -0.031219 -0.028381 4 C -0.021631 -0.031944 0.372834 4.989119 0.546639 -0.042791 5 C -0.042791 -0.028381 -0.031219 0.546639 4.896157 0.512033 6 C 0.546637 -0.031219 -0.028381 -0.042791 0.512033 4.896161 7 H 0.001682 -0.032122 0.375154 -0.035592 -0.005813 0.001668 8 H -0.035592 0.375154 -0.032122 0.001682 0.001668 -0.005813 9 H -0.033844 0.364430 -0.029474 0.001400 0.000743 0.003594 10 H 0.364716 -0.045657 0.004713 0.000226 0.006670 -0.038226 11 H 0.000226 0.004713 -0.045657 0.364717 -0.038226 0.006670 12 H 0.005498 -0.000087 0.005057 -0.047000 0.372210 -0.045376 13 H -0.047000 0.005057 -0.000087 0.005498 -0.045376 0.372210 14 H 0.001400 -0.029474 0.364430 -0.033844 0.003594 0.000743 15 C 0.000233 0.000133 0.000739 -0.005495 -0.002573 -0.000918 16 C -0.018671 -0.010338 -0.012706 0.100401 -0.003707 -0.029977 17 C 0.100403 -0.012707 -0.010338 -0.018670 -0.029976 -0.003708 18 C -0.005495 0.000739 0.000133 0.000233 -0.000918 -0.002573 19 O -0.002035 -0.000007 -0.000007 -0.002035 0.003601 0.003601 20 H 0.000940 -0.000388 -0.003127 -0.009847 0.000291 0.000616 21 H -0.009847 -0.003127 -0.000388 0.000940 0.000616 0.000291 22 O -0.002602 0.000089 0.000000 0.000023 0.000145 -0.002287 23 O 0.000023 0.000000 0.000089 -0.002602 -0.002287 0.000145 7 8 9 10 11 12 1 C 0.001682 -0.035592 -0.033844 0.364716 0.000226 0.005498 2 C -0.032122 0.375154 0.364430 -0.045657 0.004713 -0.000087 3 C 0.375154 -0.032122 -0.029474 0.004713 -0.045657 0.005057 4 C -0.035592 0.001682 0.001400 0.000226 0.364717 -0.047000 5 C -0.005813 0.001668 0.000743 0.006670 -0.038226 0.372210 6 C 0.001668 -0.005813 0.003594 -0.038226 0.006670 -0.045376 7 H 0.570714 -0.011447 0.004234 -0.000094 -0.000719 -0.000088 8 H -0.011447 0.570714 -0.037951 -0.000719 -0.000094 -0.000002 9 H 0.004234 -0.037951 0.587122 -0.001299 -0.000143 0.000012 10 H -0.000094 -0.000719 -0.001299 0.559468 -0.000004 -0.000121 11 H -0.000719 -0.000094 -0.000143 -0.000004 0.559467 -0.006577 12 H -0.000088 -0.000002 0.000012 -0.000121 -0.006577 0.557543 13 H -0.000002 -0.000088 -0.000151 -0.006577 -0.000121 -0.006162 14 H -0.037951 0.004234 -0.009553 -0.000143 -0.001299 -0.000151 15 C -0.000028 0.000002 -0.000019 -0.000021 -0.000207 0.001553 16 C 0.002096 0.000186 0.001200 0.001413 -0.013613 0.000664 17 C 0.000186 0.002096 -0.005197 -0.013614 0.001413 -0.000076 18 C 0.000002 -0.000028 0.000255 -0.000207 -0.000021 -0.000066 19 O 0.000000 0.000000 0.000000 0.000071 0.000071 -0.000308 20 H 0.000061 0.000014 -0.000242 -0.000042 -0.000241 -0.000073 21 H 0.000014 0.000061 0.004547 -0.000241 -0.000042 0.000007 22 O 0.000000 -0.000001 0.000004 0.002781 0.000000 0.000002 23 O -0.000001 0.000000 0.000000 0.000000 0.002781 0.000302 13 14 15 16 17 18 1 C -0.047000 0.001400 0.000233 -0.018671 0.100403 -0.005495 2 C 0.005057 -0.029474 0.000133 -0.010338 -0.012707 0.000739 3 C -0.000087 0.364430 0.000739 -0.012706 -0.010338 0.000133 4 C 0.005498 -0.033844 -0.005495 0.100401 -0.018670 0.000233 5 C -0.045376 0.003594 -0.002573 -0.003707 -0.029976 -0.000918 6 C 0.372210 0.000743 -0.000918 -0.029977 -0.003708 -0.002573 7 H -0.000002 -0.037951 -0.000028 0.002096 0.000186 0.000002 8 H -0.000088 0.004234 0.000002 0.000186 0.002096 -0.000028 9 H -0.000151 -0.009553 -0.000019 0.001200 -0.005197 0.000255 10 H -0.006577 -0.000143 -0.000021 0.001413 -0.013614 -0.000207 11 H -0.000121 -0.001299 -0.000207 -0.013613 0.001413 -0.000021 12 H -0.006162 -0.000151 0.001553 0.000664 -0.000076 -0.000066 13 H 0.557543 0.000012 -0.000066 -0.000076 0.000664 0.001553 14 H 0.000012 0.587122 0.000255 -0.005197 0.001200 -0.000019 15 C -0.000066 0.000255 4.305802 0.325400 -0.030402 -0.025505 16 C -0.000076 -0.005197 0.325400 5.396892 0.368632 -0.030402 17 C 0.000664 0.001200 -0.030402 0.368632 5.396897 0.325398 18 C 0.001553 -0.000019 -0.025505 -0.030402 0.325398 4.305803 19 O -0.000308 0.000000 0.215462 -0.099418 -0.099419 0.215463 20 H 0.000007 0.004547 -0.026624 0.356143 -0.030394 0.003713 21 H -0.000073 -0.000242 0.003713 -0.030394 0.356143 -0.026624 22 O 0.000302 0.000000 0.000060 0.003665 -0.074190 0.610113 23 O 0.000002 0.000004 0.610114 -0.074190 0.003665 0.000060 19 20 21 22 23 1 C -0.002035 0.000940 -0.009847 -0.002602 0.000023 2 C -0.000007 -0.000388 -0.003127 0.000089 0.000000 3 C -0.000007 -0.003127 -0.000388 0.000000 0.000089 4 C -0.002035 -0.009847 0.000940 0.000023 -0.002602 5 C 0.003601 0.000291 0.000616 0.000145 -0.002287 6 C 0.003601 0.000616 0.000291 -0.002287 0.000145 7 H 0.000000 0.000061 0.000014 0.000000 -0.000001 8 H 0.000000 0.000014 0.000061 -0.000001 0.000000 9 H 0.000000 -0.000242 0.004547 0.000004 0.000000 10 H 0.000071 -0.000042 -0.000241 0.002781 0.000000 11 H 0.000071 -0.000241 -0.000042 0.000000 0.002781 12 H -0.000308 -0.000073 0.000007 0.000002 0.000302 13 H -0.000308 0.000007 -0.000073 0.000302 0.000002 14 H 0.000000 0.004547 -0.000242 0.000000 0.000004 15 C 0.215462 -0.026624 0.003713 0.000060 0.610114 16 C -0.099418 0.356143 -0.030394 0.003665 -0.074190 17 C -0.099419 -0.030394 0.356143 -0.074190 0.003665 18 C 0.215463 0.003713 -0.026624 0.610113 0.000060 19 O 8.360831 0.002655 0.002655 -0.065068 -0.065068 20 H 0.002655 0.527655 -0.002599 -0.000034 0.000416 21 H 0.002655 -0.002599 0.527655 0.000416 -0.000034 22 O -0.065068 -0.000034 0.000416 7.984717 -0.000027 23 O -0.065068 0.000416 -0.000034 -0.000027 7.984717 Mulliken charges: 1 1 C -0.132261 2 C -0.286629 3 C -0.286631 4 C -0.132260 5 C -0.113098 6 C -0.113097 7 H 0.168048 8 H 0.168048 9 H 0.150332 10 H 0.166907 11 H 0.166907 12 H 0.163238 13 H 0.163238 14 H 0.150332 15 C 0.628391 16 C -0.228004 17 C -0.228007 18 C 0.628392 19 O -0.470738 20 H 0.176554 21 H 0.176555 22 O -0.458109 23 O -0.458109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034646 2 C 0.031750 3 C 0.031749 4 C 0.034647 5 C 0.050141 6 C 0.050141 15 C 0.628391 16 C -0.051450 17 C -0.051452 18 C 0.628392 19 O -0.470738 22 O -0.458109 23 O -0.458109 APT charges: 1 1 C -0.520787 2 C -0.989666 3 C -0.989667 4 C -0.520781 5 C -0.452026 6 C -0.452022 7 H 0.630897 8 H 0.630897 9 H 0.428247 10 H 0.504773 11 H 0.504772 12 H 0.499630 13 H 0.499630 14 H 0.428248 15 C -0.389467 16 C -0.567856 17 C -0.567861 18 C -0.389465 19 O -0.173405 20 H 0.522879 21 H 0.522881 22 O 0.420074 23 O 0.420076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016014 2 C 0.069478 3 C 0.069477 4 C -0.016009 5 C 0.047604 6 C 0.047608 15 C -0.389467 16 C -0.044977 17 C -0.044979 18 C -0.389465 19 O -0.173405 22 O 0.420074 23 O 0.420076 Electronic spatial extent (au): = 1919.6980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9138 Y= 0.0000 Z= -1.5529 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1646 YY= -82.0847 ZZ= -69.1618 XY= 0.0001 XZ= 0.6979 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6942 YY= -4.6143 ZZ= 8.3085 XY= 0.0001 XZ= 0.6979 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7875 YYY= -0.0001 ZZZ= 1.7496 XYY= 27.6194 XXY= 0.0000 XXZ= -9.5757 XZZ= -7.9232 YZZ= 0.0000 YYZ= -1.0106 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3232 YYYY= -846.9687 ZZZZ= -371.7644 XXXY= 0.0001 XXXZ= 3.5660 YYYX= 0.0003 YYYZ= 0.0001 ZZZX= -14.3873 ZZZY= 0.0000 XXYY= -393.3977 XXZZ= -282.7564 YYZZ= -183.2125 XXYZ= 0.0001 YYXZ= -1.2218 ZZXY= 0.0001 N-N= 8.133888278305D+02 E-N=-3.054149243116D+03 KE= 6.071005702750D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 182.079 0.000 232.743 16.710 0.000 170.768 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012018 -0.000001119 0.000020608 2 6 0.000011310 0.000010890 -0.000005916 3 6 0.000011055 -0.000010800 -0.000005682 4 6 0.000011862 0.000000215 0.000020020 5 6 -0.000003610 0.000008946 -0.000015892 6 6 -0.000003852 -0.000009161 -0.000016310 7 1 -0.000006470 0.000000268 -0.000001365 8 1 -0.000006729 -0.000000259 -0.000001388 9 1 -0.000001656 0.000008506 0.000005511 10 1 -0.000002019 -0.000001322 -0.000000560 11 1 -0.000001957 0.000001979 -0.000000547 12 1 -0.000003865 0.000001422 0.000000923 13 1 -0.000003712 -0.000001246 0.000000786 14 1 -0.000001640 -0.000008342 0.000005227 15 6 0.000006213 0.000040017 0.000017066 16 6 -0.000012704 -0.000011047 -0.000013019 17 6 -0.000012214 0.000010676 -0.000014608 18 6 0.000005920 -0.000039918 0.000017195 19 8 -0.000028541 0.000000131 0.000003251 20 1 0.000006356 0.000002157 0.000003240 21 1 0.000006425 -0.000002004 0.000003932 22 8 0.000008942 0.000034034 -0.000011279 23 8 0.000008870 -0.000034023 -0.000011191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040017 RMS 0.000012725 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 0.2749 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376778 -1.360600 0.272474 2 6 0 2.477757 -0.778883 -0.592520 3 6 0 2.477761 0.778889 -0.592507 4 6 0 1.376786 1.360599 0.272496 5 6 0 1.013425 0.698525 1.449202 6 6 0 1.013425 -0.698542 1.449193 7 1 0 3.432662 1.143381 -0.191516 8 1 0 3.432657 -1.143385 -0.191536 9 1 0 2.412131 -1.174765 -1.611475 10 1 0 1.230021 -2.436541 0.211827 11 1 0 1.230024 2.436539 0.211859 12 1 0 0.519325 1.241897 2.250215 13 1 0 0.519325 -1.241925 2.250199 14 1 0 2.412138 1.174789 -1.611455 15 6 0 -1.425441 1.142493 -0.218596 16 6 0 -0.287117 0.701351 -1.056251 17 6 0 -0.287116 -0.701349 -1.056248 18 6 0 -1.425442 -1.142489 -0.218593 19 8 0 -1.987792 0.000002 0.363558 20 1 0 0.068128 1.339133 -1.855551 21 1 0 0.068117 -1.339130 -1.855557 22 8 0 -1.856204 -2.242275 0.002904 23 8 0 -1.856205 2.242279 0.002899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516168 0.000000 3 C 2.556906 1.557772 0.000000 4 C 2.721199 2.556907 1.516167 0.000000 5 C 2.399314 2.914727 2.513825 1.398217 0.000000 6 C 1.398218 2.513825 2.914726 2.399314 1.397067 7 H 3.272898 2.183516 1.097945 2.118754 2.956782 8 H 2.118755 1.097945 2.183516 3.272899 3.455045 9 H 2.157720 1.095125 2.204398 3.324057 3.851408 10 H 1.087596 2.225231 3.541582 3.800460 3.377373 11 H 3.800457 3.541582 2.225232 1.087595 2.144441 12 H 3.379301 4.000019 3.482947 2.158866 1.086743 13 H 2.158867 3.482947 4.000018 3.379302 2.156636 14 H 3.324057 2.204397 1.095124 2.157719 3.398654 15 C 3.789334 4.366515 3.937893 2.853281 2.987762 16 C 2.964068 3.170279 2.804572 2.229069 2.822891 17 C 2.229049 2.804564 3.170285 2.964078 3.150926 18 C 2.853271 3.937892 4.366520 3.789340 3.481227 19 O 3.630409 4.632697 4.632699 3.630414 3.267088 20 H 3.678262 3.447833 2.777676 2.498325 3.496478 21 H 2.498313 2.777679 3.447852 3.678282 3.995882 22 O 3.361874 4.612946 5.316504 4.848258 4.356014 23 O 4.848256 5.316499 4.612947 3.361885 3.565073 6 7 8 9 10 6 C 0.000000 7 H 3.455042 0.000000 8 H 2.956782 2.286766 0.000000 9 H 3.398655 2.903716 1.748909 0.000000 10 H 2.144442 4.222577 2.585838 2.512747 0.000000 11 H 3.377372 2.585843 4.222579 4.214670 4.873081 12 H 2.156635 3.802537 4.487675 4.933115 4.265094 13 H 1.086743 4.487671 3.802537 4.301134 2.467216 14 H 3.851407 1.748909 2.903715 2.349554 4.214673 15 C 3.481235 4.858178 5.369086 4.694332 4.477301 16 C 3.150930 3.844465 4.241167 3.333771 3.708921 17 C 2.822879 4.241171 3.844455 2.796129 2.630706 18 C 2.987753 5.369088 4.858174 4.082662 2.985183 19 O 3.267089 5.567472 5.567471 4.963886 4.039070 20 H 3.995878 3.758646 4.500211 3.445810 4.458673 21 H 3.496474 4.500228 3.758644 2.362413 2.613123 22 O 3.565058 6.282720 5.405314 4.686629 3.099383 23 O 4.356027 5.405320 6.282721 5.700972 5.608904 11 12 13 14 15 11 H 0.000000 12 H 2.467217 0.000000 13 H 4.265094 2.483822 0.000000 14 H 2.512744 4.301133 4.933115 0.000000 15 C 2.985187 3.144364 3.944935 4.082660 0.000000 16 C 2.630723 3.446049 3.919092 2.796136 1.480558 17 C 3.708929 3.919088 3.446035 3.333785 2.323187 18 C 4.477302 3.944924 3.144350 4.694343 2.284982 19 O 4.039068 3.374524 3.374527 4.963889 1.400153 20 H 2.613137 4.131628 4.870588 2.362408 2.224643 21 H 4.458690 4.870590 4.131618 3.445839 3.326981 22 O 5.608901 4.778389 3.419674 5.700985 3.419251 23 O 3.099388 3.419698 4.778407 4.686622 1.201727 16 17 18 19 20 16 C 0.000000 17 C 1.402700 0.000000 18 C 2.323187 1.480559 0.000000 19 O 2.323800 2.323799 1.400152 0.000000 20 H 1.082519 2.220057 3.326986 3.308252 0.000000 21 H 2.220054 1.082520 2.224643 3.308249 2.678263 22 O 3.499825 2.440962 1.201727 2.274905 4.470280 23 O 2.440962 3.499825 3.419250 2.274906 2.823573 21 22 23 21 H 0.000000 22 O 2.823573 0.000000 23 O 4.470275 4.484554 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2269781 0.8509142 0.6482614 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2125783392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.152541 0.000000 -0.023847 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683696624 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-01 1.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.66D-02 3.02D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-07 8.35D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.68D-10 3.66D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.84D-13 9.32D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.03D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002700734 0.000874000 -0.002522550 2 6 -0.000034679 0.000007746 -0.000036881 3 6 -0.000034929 -0.000007663 -0.000036648 4 6 -0.002700823 -0.000874856 -0.002523099 5 6 -0.000148829 -0.000605176 0.000317759 6 6 -0.000149079 0.000604954 0.000317336 7 1 -0.000104225 0.000006998 0.000101547 8 1 -0.000104486 -0.000006991 0.000101524 9 1 0.000088139 0.000013286 0.000007133 10 1 -0.000094473 0.000057731 -0.000088494 11 1 -0.000094413 -0.000057071 -0.000088483 12 1 0.000233698 -0.000008150 0.000062265 13 1 0.000233848 0.000008324 0.000062127 14 1 0.000088153 -0.000013122 0.000006850 15 6 0.000288287 0.000173529 0.000196522 16 6 0.002750729 0.001322364 0.002256321 17 6 0.002751272 -0.001322764 0.002254754 18 6 0.000288000 -0.000173431 0.000196677 19 8 0.000054897 0.000000126 -0.000457959 20 1 -0.000205038 -0.000228028 0.000099188 21 1 -0.000204972 0.000228188 0.000099890 22 8 -0.000100133 0.000106015 -0.000162929 23 8 -0.000100208 -0.000106008 -0.000162848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751272 RMS 0.000929978 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 = 0.000002618 at pt 42 Maximum DWI gradient std dev = 0.047194597 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27491 NET REACTION COORDINATE UP TO THIS POINT = 0.27491 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362178 -1.355668 0.259331 2 6 0 2.477463 -0.778718 -0.592886 3 6 0 2.477467 0.778725 -0.592873 4 6 0 1.362184 1.355667 0.259351 5 6 0 1.012876 0.695281 1.450421 6 6 0 1.012876 -0.695299 1.450412 7 1 0 3.427959 1.144778 -0.183338 8 1 0 3.427953 -1.144782 -0.183358 9 1 0 2.418429 -1.174196 -1.612352 10 1 0 1.223290 -2.433183 0.205421 11 1 0 1.223293 2.433181 0.205453 12 1 0 0.532352 1.242755 2.256909 13 1 0 0.532351 -1.242783 2.256893 14 1 0 2.418436 1.174220 -1.612333 15 6 0 -1.423658 1.143175 -0.217798 16 6 0 -0.272789 0.706399 -1.043061 17 6 0 -0.272789 -0.706398 -1.043059 18 6 0 -1.423660 -1.143171 -0.217795 19 8 0 -1.987574 0.000002 0.361670 20 1 0 0.059858 1.334547 -1.860347 21 1 0 0.059850 -1.334545 -1.860350 22 8 0 -1.856790 -2.242139 0.002400 23 8 0 -1.856790 2.242143 0.002395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517566 0.000000 3 C 2.554556 1.557442 0.000000 4 C 2.711335 2.554555 1.517565 0.000000 5 C 2.397311 2.914239 2.515361 1.405977 0.000000 6 C 1.405978 2.515361 2.914239 2.397311 1.390580 7 H 3.273475 2.184263 1.097793 2.123175 2.950227 8 H 2.123176 1.097792 2.184263 3.273475 3.447850 9 H 2.156802 1.095080 2.203797 3.319507 3.853713 10 H 1.087765 2.224298 3.539291 3.791778 3.373661 11 H 3.791777 3.539291 2.224298 1.087765 2.148143 12 H 3.380937 3.998892 3.481387 2.166012 1.086763 13 H 2.166012 3.481387 3.998891 3.380936 2.153460 14 H 3.319509 2.203797 1.095080 2.156802 3.403740 15 C 3.772632 4.364987 3.936024 2.834386 2.986681 16 C 2.936233 3.157866 2.787797 2.188827 2.805443 17 C 2.188810 2.787789 3.157873 2.936242 3.136093 18 C 2.834377 3.936023 4.364992 3.772636 3.478442 19 O 3.615128 4.631861 4.631862 3.615131 3.266725 20 H 3.664196 3.452124 2.785725 2.487895 3.504011 21 H 2.487880 2.785724 3.452140 3.664211 3.998707 22 O 3.348671 4.613211 5.316554 4.834462 4.354330 23 O 4.834461 5.316550 4.613211 3.348680 3.567148 6 7 8 9 10 6 C 0.000000 7 H 3.447847 0.000000 8 H 2.950227 2.289560 0.000000 9 H 3.403740 2.904973 1.749865 0.000000 10 H 2.148143 4.220604 2.582957 2.513505 0.000000 11 H 3.373660 2.582962 4.220607 4.212592 4.866364 12 H 2.153460 3.788000 4.476578 4.936610 4.265971 13 H 1.086763 4.476574 3.788000 4.305003 2.470422 14 H 3.853713 1.749865 2.904972 2.348415 4.212595 15 C 3.478449 4.851740 5.364147 4.698576 4.469427 16 C 3.136096 3.824505 4.226282 3.332174 3.695123 17 C 2.805433 4.226287 3.824494 2.790265 2.603601 18 C 2.986672 5.364149 4.851735 4.087468 2.974825 19 O 3.266726 5.561972 5.561971 4.968738 4.031680 20 H 3.998705 3.767290 4.505933 3.452267 4.451602 21 H 3.504002 4.505947 3.767284 2.376995 2.613045 22 O 3.567132 6.279671 5.400667 4.693125 3.092669 23 O 4.354342 5.400673 6.279672 5.705810 5.602390 11 12 13 14 15 11 H 0.000000 12 H 2.470423 0.000000 13 H 4.265972 2.485537 0.000000 14 H 2.513503 4.305002 4.936611 0.000000 15 C 2.974830 3.155957 3.955106 4.087467 0.000000 16 C 2.603618 3.438856 3.916280 2.790273 1.482002 17 C 3.695132 3.916278 3.438843 3.332189 2.329480 18 C 4.469429 3.955096 3.155944 4.698589 2.286346 19 O 4.031678 3.389158 3.389160 4.968742 1.400224 20 H 2.613065 4.145295 4.880322 2.376996 2.221578 21 H 4.451617 4.880322 4.145282 3.452295 3.322329 22 O 5.602389 4.789080 3.433576 5.705824 3.420006 23 O 3.092675 3.433599 4.789098 4.693119 1.201590 16 17 18 19 20 16 C 0.000000 17 C 1.412797 0.000000 18 C 2.329479 1.482004 0.000000 19 O 2.326531 2.326532 1.400223 0.000000 20 H 1.083135 2.223526 3.322331 3.303081 0.000000 21 H 2.223525 1.083135 2.221578 3.303079 2.669092 22 O 3.506554 2.441423 1.201590 2.274506 4.464980 23 O 2.441422 3.506555 3.420005 2.274506 2.822600 21 22 23 21 H 0.000000 22 O 2.822600 0.000000 23 O 4.464977 4.484282 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298189 0.8537437 0.6496044 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.9804301986 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= -0.000007 0.000000 0.000061 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684679969 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-02 2.80D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-07 8.76D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.84D-10 3.29D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.90D-13 8.15D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.00D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005894451 0.001940777 -0.005414892 2 6 -0.000093725 0.000035584 -0.000101774 3 6 -0.000093739 -0.000035594 -0.000101792 4 6 -0.005894495 -0.001940746 -0.005415005 5 6 -0.000285171 -0.001253316 0.000591506 6 6 -0.000285190 0.001253304 0.000591535 7 1 -0.000179957 0.000036466 0.000254516 8 1 -0.000179949 -0.000036471 0.000254515 9 1 0.000208198 0.000014561 -0.000017407 10 1 -0.000207461 0.000130541 -0.000202055 11 1 -0.000207478 -0.000130554 -0.000202073 12 1 0.000492470 0.000003948 0.000176254 13 1 0.000492469 -0.000003948 0.000176256 14 1 0.000208199 -0.000014565 -0.000017406 15 6 0.000645750 0.000274603 0.000361277 16 6 0.005904820 0.002455966 0.005115548 17 6 0.005904791 -0.002455913 0.005115568 18 6 0.000645755 -0.000274598 0.000361244 19 8 0.000117904 0.000000003 -0.001035329 20 1 -0.000369791 -0.000332023 0.000032689 21 1 -0.000369765 0.000331970 0.000032598 22 8 -0.000279595 0.000110159 -0.000277901 23 8 -0.000279589 -0.000110155 -0.000277870 ------------------------------------------------------------------- Cartesian Forces: Max 0.005904820 RMS 0.002007385 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 = 0.000002336 at pt 46 Maximum DWI gradient std dev = 0.024365432 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 0.54974 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347657 -1.350820 0.246079 2 6 0 2.477240 -0.778579 -0.593175 3 6 0 2.477244 0.778586 -0.593162 4 6 0 1.347664 1.350818 0.246100 5 6 0 1.012238 0.692085 1.451688 6 6 0 1.012237 -0.692102 1.451679 7 1 0 3.423392 1.146194 -0.175445 8 1 0 3.423387 -1.146199 -0.175466 9 1 0 2.424603 -1.173667 -1.613136 10 1 0 1.217319 -2.429951 0.199412 11 1 0 1.217323 2.429949 0.199443 12 1 0 0.546022 1.243818 2.263655 13 1 0 0.546022 -1.243846 2.263639 14 1 0 2.424611 1.173691 -1.613116 15 6 0 -1.422026 1.143815 -0.216992 16 6 0 -0.258458 0.711751 -1.029981 17 6 0 -0.258457 -0.711749 -1.029980 18 6 0 -1.422027 -1.143811 -0.216989 19 8 0 -1.987406 0.000002 0.359752 20 1 0 0.051117 1.329450 -1.864974 21 1 0 0.051110 -1.329448 -1.864977 22 8 0 -1.857345 -2.241991 0.001946 23 8 0 -1.857345 2.241995 0.001942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519132 0.000000 3 C 2.552383 1.557165 0.000000 4 C 2.701638 2.552383 1.519132 0.000000 5 C 2.395716 2.913854 2.516970 1.414172 0.000000 6 C 1.414173 2.516970 2.913853 2.395716 1.384187 7 H 3.274361 2.185053 1.097643 2.127962 2.944052 8 H 2.127962 1.097643 2.185053 3.274361 3.441011 9 H 2.155893 1.095073 2.203272 3.315054 3.856028 10 H 1.087975 2.223201 3.536989 3.783303 3.370068 11 H 3.783302 3.536989 2.223202 1.087975 2.151824 12 H 3.383101 3.997645 3.479578 2.173616 1.086765 13 H 2.173617 3.479578 3.997644 3.383101 2.150453 14 H 3.315056 2.203273 1.095073 2.155893 3.408778 15 C 3.756166 4.363644 3.934362 2.815757 2.985665 16 C 2.908975 3.145779 2.771163 2.148585 2.788142 17 C 2.148567 2.771156 3.145786 2.908984 3.121552 18 C 2.815748 3.934361 4.363649 3.756170 3.475722 19 O 3.600040 4.631125 4.631127 3.600043 3.266369 20 H 3.649851 3.456491 2.794109 2.477523 3.511443 21 H 2.477509 2.794109 3.456508 3.649866 4.001328 22 O 3.335540 4.613499 5.316644 4.820785 4.352592 23 O 4.820784 5.316640 4.613499 3.335550 3.569102 6 7 8 9 10 6 C 0.000000 7 H 3.441008 0.000000 8 H 2.944053 2.292394 0.000000 9 H 3.408778 2.906250 1.750776 0.000000 10 H 2.151824 4.218541 2.579784 2.514183 0.000000 11 H 3.370068 2.579789 4.218544 4.210584 4.859900 12 H 2.150453 3.773327 4.465503 4.939920 4.267120 13 H 1.086765 4.465499 3.773327 4.308524 2.473564 14 H 3.856028 1.750776 2.906249 2.347359 4.210588 15 C 3.475729 4.845597 5.359470 4.702818 4.462212 16 C 3.121555 3.804602 4.211669 3.330719 3.682338 17 C 2.788132 4.211674 3.804592 2.784287 2.577118 18 C 2.985655 5.359472 4.845593 4.092271 2.965417 19 O 3.266369 5.556701 5.556700 4.973491 4.025002 20 H 4.001326 3.776285 4.511705 3.458678 4.444639 21 H 3.511436 4.511719 3.776279 2.391895 2.613973 22 O 3.569087 6.276739 5.396144 4.699456 3.086727 23 O 4.352604 5.396150 6.276740 5.710543 5.596394 11 12 13 14 15 11 H 0.000000 12 H 2.473565 0.000000 13 H 4.267120 2.487664 0.000000 14 H 2.514180 4.308523 4.939921 0.000000 15 C 2.965421 3.168095 3.965812 4.092270 0.000000 16 C 2.577134 3.431956 3.914010 2.784295 1.483752 17 C 3.682347 3.914008 3.431943 3.330734 2.336227 18 C 4.462213 3.965802 3.168082 4.702830 2.287625 19 O 4.025000 3.404436 3.404438 4.973495 1.400213 20 H 2.613992 4.159068 4.890013 2.391896 2.218210 21 H 4.444654 4.890014 4.159055 3.458706 3.317079 22 O 5.596393 4.800246 3.447857 5.710557 3.420689 23 O 3.086732 3.447880 4.800264 4.699451 1.201430 16 17 18 19 20 16 C 0.000000 17 C 1.423500 0.000000 18 C 2.336227 1.483754 0.000000 19 O 2.329636 2.329637 1.400211 0.000000 20 H 1.083791 2.227004 3.317081 3.297335 0.000000 21 H 2.227003 1.083792 2.218210 3.297333 2.658898 22 O 3.513674 2.441916 1.201430 2.274087 4.459015 23 O 2.441915 3.513674 3.420689 2.274088 2.821408 21 22 23 21 H 0.000000 22 O 2.821408 0.000000 23 O 4.459012 4.483986 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2325683 0.8564930 0.6508962 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.7235696812 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000012 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.686432847 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.25D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.45D-02 2.71D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.80D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-07 9.26D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.05D-10 2.94D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.06D-13 7.53D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009374605 0.003091548 -0.008618787 2 6 -0.000114472 0.000071724 -0.000146322 3 6 -0.000114490 -0.000071753 -0.000146346 4 6 -0.009374588 -0.003091480 -0.008618858 5 6 -0.000488771 -0.001929322 0.000862491 6 6 -0.000488773 0.001929308 0.000862531 7 1 -0.000269508 0.000071185 0.000408118 8 1 -0.000269503 -0.000071191 0.000408117 9 1 0.000331840 0.000028521 -0.000032978 10 1 -0.000302596 0.000196754 -0.000312224 11 1 -0.000302617 -0.000196752 -0.000312244 12 1 0.000795352 0.000031201 0.000310313 13 1 0.000795349 -0.000031203 0.000310314 14 1 0.000331840 -0.000028524 -0.000032980 15 6 0.000997951 0.000412528 0.000577099 16 6 0.009367134 0.003778397 0.008233342 17 6 0.009367192 -0.003778433 0.008233292 18 6 0.000997963 -0.000412527 0.000577095 19 8 0.000098416 -0.000000005 -0.001690596 20 1 -0.000545475 -0.000444885 -0.000041126 21 1 -0.000545490 0.000444905 -0.000041126 22 8 -0.000446077 0.000166703 -0.000394577 23 8 -0.000446072 -0.000166698 -0.000394546 ------------------------------------------------------------------- Cartesian Forces: Max 0.009374605 RMS 0.003191491 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 = 0.000001491 at pt 46 Maximum DWI gradient std dev = 0.012476342 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 0.82459 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333193 -1.346034 0.232765 2 6 0 2.477062 -0.778444 -0.593402 3 6 0 2.477065 0.778451 -0.593389 4 6 0 1.333199 1.346033 0.232785 5 6 0 1.011492 0.689010 1.452911 6 6 0 1.011491 -0.689027 1.452902 7 1 0 3.418857 1.147691 -0.167768 8 1 0 3.418851 -1.147696 -0.167788 9 1 0 2.430684 -1.173097 -1.613854 10 1 0 1.211938 -2.426789 0.193685 11 1 0 1.211941 2.426787 0.193716 12 1 0 0.560279 1.245098 2.270361 13 1 0 0.560279 -1.245126 2.270345 14 1 0 2.430691 1.173121 -1.613835 15 6 0 -1.420477 1.144419 -0.216120 16 6 0 -0.244098 0.717290 -1.016968 17 6 0 -0.244096 -0.717288 -1.016966 18 6 0 -1.420478 -1.144415 -0.216118 19 8 0 -1.987346 0.000002 0.357775 20 1 0 0.042314 1.323912 -1.869103 21 1 0 0.042306 -1.323909 -1.869106 22 8 0 -1.857869 -2.241813 0.001519 23 8 0 -1.857869 2.241817 0.001515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520903 0.000000 3 C 2.550375 1.556895 0.000000 4 C 2.692067 2.550374 1.520902 0.000000 5 C 2.394505 2.913539 2.518581 1.422632 0.000000 6 C 1.422633 2.518581 2.913539 2.394504 1.378037 7 H 3.275528 2.185895 1.097480 2.133014 2.938094 8 H 2.133015 1.097480 2.185895 3.275528 3.434463 9 H 2.155086 1.095091 2.202735 3.310674 3.858315 10 H 1.088237 2.221955 3.534628 3.774972 3.366605 11 H 3.774971 3.534627 2.221955 1.088237 2.155371 12 H 3.385729 3.996238 3.477484 2.181584 1.086762 13 H 2.181585 3.477484 3.996237 3.385729 2.147713 14 H 3.310676 2.202735 1.095091 2.155086 3.413711 15 C 3.739860 4.362402 3.932823 2.797301 2.984549 16 C 2.882184 3.133901 2.754612 2.108332 2.770849 17 C 2.108315 2.754605 3.133908 2.882193 3.107164 18 C 2.797293 3.932822 4.362407 3.739864 3.472979 19 O 3.585166 4.630513 4.630514 3.585169 3.266050 20 H 3.634946 3.460536 2.802319 2.466740 3.518264 21 H 2.466726 2.802318 3.460553 3.634961 4.003369 22 O 3.322464 4.613784 5.316725 4.807186 4.350804 23 O 4.807185 5.316721 4.613784 3.322474 3.570853 6 7 8 9 10 6 C 0.000000 7 H 3.434460 0.000000 8 H 2.938094 2.295387 0.000000 9 H 3.413712 2.907526 1.751636 0.000000 10 H 2.155370 4.216402 2.576278 2.514813 0.000000 11 H 3.366605 2.576283 4.216404 4.208540 4.853575 12 H 2.147713 3.758381 4.454376 4.942996 4.268488 13 H 1.086762 4.454372 3.758380 4.311683 2.476591 14 H 3.858316 1.751636 2.907525 2.346218 4.208544 15 C 3.472985 4.839576 5.354925 4.707014 4.455454 16 C 3.107167 3.784656 4.197198 3.329308 3.670279 17 C 2.770839 4.197203 3.784645 2.778216 2.551099 18 C 2.984540 5.354927 4.839572 4.097064 2.956693 19 O 3.266051 5.551613 5.551612 4.978199 4.018912 20 H 4.003367 3.785054 4.517115 3.464753 4.437440 21 H 3.518257 4.517129 3.785049 2.406708 2.615242 22 O 3.570838 6.273853 5.391617 4.705663 3.081372 23 O 4.350816 5.391623 6.273854 5.715132 5.590753 11 12 13 14 15 11 H 0.000000 12 H 2.476592 0.000000 13 H 4.268489 2.490224 0.000000 14 H 2.514811 4.311682 4.942997 0.000000 15 C 2.956697 3.180585 3.976912 4.097063 0.000000 16 C 2.551114 3.425220 3.912099 2.778224 1.485821 17 C 3.670287 3.912097 3.425208 3.329323 2.343327 18 C 4.455455 3.976902 3.180572 4.707026 2.288835 19 O 4.018910 3.420328 3.420330 4.978203 1.400138 20 H 2.615260 4.172489 4.899313 2.406709 2.214571 21 H 4.437454 4.899314 4.172476 3.464781 3.311305 22 O 5.590751 4.811822 3.462426 5.715146 3.421294 23 O 3.081377 3.462449 4.811840 4.705658 1.201232 16 17 18 19 20 16 C 0.000000 17 C 1.434578 0.000000 18 C 2.343326 1.485823 0.000000 19 O 2.333095 2.333096 1.400137 0.000000 20 H 1.084507 2.230396 3.311308 3.291085 0.000000 21 H 2.230394 1.084508 2.214571 3.291083 2.647821 22 O 3.521060 2.442488 1.201232 2.273636 4.452451 23 O 2.442488 3.521061 3.421293 2.273636 2.820009 21 22 23 21 H 0.000000 22 O 2.820009 0.000000 23 O 4.452448 4.483631 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2352774 0.8591912 0.6521490 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4575250187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.53D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000034 0.000000 0.000084 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.689004498 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.37D-02 2.76D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.06D-07 9.77D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.34D-10 2.66D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.31D-13 7.49D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.16D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012951251 0.004247239 -0.011948817 2 6 -0.000141547 0.000106355 -0.000168991 3 6 -0.000141560 -0.000106393 -0.000169015 4 6 -0.012951191 -0.004247129 -0.011948879 5 6 -0.000749624 -0.002548304 0.001094024 6 6 -0.000749629 0.002548285 0.001094062 7 1 -0.000364961 0.000109986 0.000560449 8 1 -0.000364958 -0.000109994 0.000560449 9 1 0.000456580 0.000044062 -0.000046387 10 1 -0.000384978 0.000263029 -0.000419798 11 1 -0.000385003 -0.000263026 -0.000419821 12 1 0.001130696 0.000069870 0.000444272 13 1 0.001130693 -0.000069875 0.000444270 14 1 0.000456578 -0.000044066 -0.000046388 15 6 0.001348063 0.000532584 0.000854015 16 6 0.012964371 0.005199720 0.011450449 17 6 0.012964461 -0.005199774 0.011450401 18 6 0.001348091 -0.000532588 0.000854029 19 8 0.000002400 -0.000000007 -0.002419210 20 1 -0.000713721 -0.000572386 -0.000095854 21 1 -0.000713741 0.000572410 -0.000095854 22 8 -0.000594888 0.000250838 -0.000513716 23 8 -0.000594883 -0.000250836 -0.000513689 ------------------------------------------------------------------- Cartesian Forces: Max 0.012964461 RMS 0.004416425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000465 at pt 48 Maximum DWI gradient std dev = 0.008186548 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 1.09945 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318763 -1.341303 0.219423 2 6 0 2.476887 -0.778311 -0.593583 3 6 0 2.476890 0.778318 -0.593570 4 6 0 1.318769 1.341302 0.219444 5 6 0 1.010648 0.686114 1.454032 6 6 0 1.010647 -0.686131 1.454023 7 1 0 3.414264 1.149280 -0.160225 8 1 0 3.414259 -1.149285 -0.160245 9 1 0 2.436715 -1.172492 -1.614527 10 1 0 1.206962 -2.423644 0.188125 11 1 0 1.206965 2.423643 0.188155 12 1 0 0.575111 1.246601 2.276955 13 1 0 0.575110 -1.246629 2.276939 14 1 0 2.436723 1.172516 -1.614508 15 6 0 -1.418964 1.144983 -0.215149 16 6 0 -0.229694 0.722925 -1.003987 17 6 0 -0.229693 -0.722924 -1.003986 18 6 0 -1.418965 -1.144979 -0.215147 19 8 0 -1.987401 0.000002 0.355720 20 1 0 0.033717 1.317975 -1.872538 21 1 0 0.033709 -1.317972 -1.872541 22 8 0 -1.858361 -2.241601 0.001103 23 8 0 -1.858361 2.241605 0.001098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522889 0.000000 3 C 2.548531 1.556629 0.000000 4 C 2.682605 2.548530 1.522888 0.000000 5 C 2.393661 2.913267 2.520128 1.431230 0.000000 6 C 1.431231 2.520128 2.913266 2.393660 1.372245 7 H 3.276928 2.186797 1.097301 2.138251 2.932187 8 H 2.138252 1.097301 2.186797 3.276929 3.428108 9 H 2.154458 1.095134 2.202186 3.306420 3.860588 10 H 1.088550 2.220562 3.532184 3.766736 3.363281 11 H 3.766735 3.532184 2.220563 1.088550 2.158701 12 H 3.388761 3.994623 3.475050 2.189828 1.086757 13 H 2.189829 3.475050 3.994622 3.388761 2.145312 14 H 3.306422 2.202186 1.095134 2.154458 3.418511 15 C 3.723657 4.361184 3.931327 2.778956 2.983244 16 C 2.855782 3.122134 2.738085 2.068069 2.753482 17 C 2.068052 2.738078 3.122140 2.855791 3.092844 18 C 2.778947 3.931326 4.361189 3.723661 3.470170 19 O 3.570489 4.629990 4.629991 3.570492 3.265782 20 H 3.619310 3.463989 2.809997 2.455258 3.524161 21 H 2.455244 2.809997 3.464005 3.619326 4.004605 22 O 3.309428 4.614027 5.316762 4.793644 4.348992 23 O 4.793643 5.316758 4.614027 3.309438 3.572364 6 7 8 9 10 6 C 0.000000 7 H 3.428105 0.000000 8 H 2.932187 2.298564 0.000000 9 H 3.418511 2.908817 1.752446 0.000000 10 H 2.158701 4.214180 2.572453 2.515399 0.000000 11 H 3.363281 2.572458 4.214183 4.206439 4.847287 12 H 2.145312 3.743008 4.443082 4.945828 4.270029 13 H 1.086757 4.443077 3.743007 4.314461 2.479465 14 H 3.860589 1.752446 2.908816 2.345007 4.206443 15 C 3.470177 4.833542 5.350395 4.711180 4.448957 16 C 3.092847 3.764590 4.182757 3.327928 3.658690 17 C 2.753472 4.182762 3.764580 2.772112 2.525382 18 C 2.983234 5.350397 4.833538 4.101865 2.948407 19 O 3.265783 5.546622 5.546621 4.982912 4.013241 20 H 4.004603 3.793227 4.521878 3.470360 4.429735 21 H 3.524154 4.521892 3.793221 2.421193 2.616367 22 O 3.572348 6.270939 5.386994 4.711787 3.076414 23 O 4.349004 5.387000 6.270940 5.719614 5.585314 11 12 13 14 15 11 H 0.000000 12 H 2.479465 0.000000 13 H 4.270029 2.493231 0.000000 14 H 2.515396 4.314461 4.945829 0.000000 15 C 2.948411 3.193313 3.988314 4.101864 0.000000 16 C 2.525397 3.418556 3.910413 2.772119 1.488208 17 C 3.658698 3.910411 3.418544 3.327943 2.350682 18 C 4.448958 3.988304 3.193299 4.711192 2.289962 19 O 4.013238 3.436803 3.436805 4.982916 1.399997 20 H 2.616385 4.185271 4.908000 2.421193 2.210689 21 H 4.429750 4.908001 4.185259 3.470387 3.305050 22 O 5.585312 4.823779 3.477237 5.719628 3.421811 23 O 3.076418 3.477261 4.823796 4.711781 1.201005 16 17 18 19 20 16 C 0.000000 17 C 1.445849 0.000000 18 C 2.350682 1.488210 0.000000 19 O 2.336868 2.336869 1.399996 0.000000 20 H 1.085288 2.233616 3.305054 3.284373 0.000000 21 H 2.233614 1.085289 2.210689 3.284370 2.635948 22 O 3.528623 2.443183 1.201005 2.273145 4.445343 23 O 2.443183 3.528624 3.421810 2.273146 2.818433 21 22 23 21 H 0.000000 22 O 2.818433 0.000000 23 O 4.445340 4.483206 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2379774 0.8618636 0.6533739 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1941631002 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000055 0.000000 0.000098 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.692398906 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-01 1.10D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.30D-02 2.82D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.20D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.70D-10 2.68D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.63D-13 7.56D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.37D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016438659 0.005349988 -0.015190403 2 6 -0.000204753 0.000139802 -0.000180184 3 6 -0.000204759 -0.000139847 -0.000180207 4 6 -0.016438582 -0.005349845 -0.015190476 5 6 -0.001046241 -0.003029826 0.001224678 6 6 -0.001046254 0.003029801 0.001224712 7 1 -0.000467076 0.000151842 0.000708588 8 1 -0.000467075 -0.000151854 0.000708588 9 1 0.000578806 0.000059680 -0.000057786 10 1 -0.000461413 0.000329270 -0.000525731 11 1 -0.000461439 -0.000329265 -0.000525756 12 1 0.001481407 0.000118235 0.000565058 13 1 0.001481401 -0.000118242 0.000565054 14 1 0.000578803 -0.000059685 -0.000057787 15 6 0.001710749 0.000624325 0.001204151 16 6 0.016502999 0.006574865 0.014607355 17 6 0.016503095 -0.006574928 0.014607287 18 6 0.001710796 -0.000624337 0.001204179 19 8 -0.000175563 -0.000000007 -0.003206151 20 1 -0.000848522 -0.000708997 -0.000111083 21 1 -0.000848544 0.000709025 -0.000111082 22 8 -0.000719590 0.000364531 -0.000641513 23 8 -0.000719585 -0.000364533 -0.000641491 ------------------------------------------------------------------- Cartesian Forces: Max 0.016503095 RMS 0.005612747 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 = 0.000001346 at pt 13 Maximum DWI gradient std dev = 0.006026899 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 1.37432 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304348 -1.336619 0.206089 2 6 0 2.476673 -0.778178 -0.593734 3 6 0 2.476677 0.778185 -0.593721 4 6 0 1.304354 1.336617 0.206110 5 6 0 1.009717 0.683442 1.454996 6 6 0 1.009716 -0.683459 1.454987 7 1 0 3.409525 1.150967 -0.152736 8 1 0 3.409520 -1.150972 -0.152756 9 1 0 2.442742 -1.171863 -1.615167 10 1 0 1.202210 -2.420473 0.182620 11 1 0 1.202212 2.420471 0.182650 12 1 0 0.590509 1.248330 2.283365 13 1 0 0.590508 -1.248358 2.283348 14 1 0 2.442749 1.171887 -1.615148 15 6 0 -1.417443 1.145503 -0.214049 16 6 0 -0.215241 0.728571 -0.991006 17 6 0 -0.215240 -0.728570 -0.991005 18 6 0 -1.417444 -1.145499 -0.214046 19 8 0 -1.987575 0.000002 0.353566 20 1 0 0.025591 1.311689 -1.875116 21 1 0 0.025582 -1.311686 -1.875119 22 8 0 -1.858825 -2.241349 0.000683 23 8 0 -1.858825 2.241353 0.000678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525097 0.000000 3 C 2.546850 1.556363 0.000000 4 C 2.673236 2.546849 1.525096 0.000000 5 C 2.393161 2.913003 2.521546 1.439849 0.000000 6 C 1.439851 2.521546 2.913003 2.393160 1.366901 7 H 3.278507 2.187760 1.097106 2.143591 2.926169 8 H 2.143591 1.097106 2.187760 3.278507 3.421842 9 H 2.154080 1.095201 2.201633 3.302340 3.862851 10 H 1.088909 2.219035 3.529643 3.758552 3.360101 11 H 3.758551 3.529643 2.219035 1.088909 2.161756 12 H 3.392138 3.992749 3.472217 2.198263 1.086751 13 H 2.198264 3.472217 3.992748 3.392137 2.143305 14 H 3.302342 2.201633 1.095201 2.154080 3.423148 15 C 3.707504 4.359913 3.929789 2.760659 2.981663 16 C 2.829699 3.110389 2.721529 2.027801 2.735961 17 C 2.027783 2.721522 3.110395 2.829708 3.078509 18 C 2.760650 3.929788 4.359918 3.707508 3.467251 19 O 3.555990 4.629520 4.629521 3.555993 3.265577 20 H 3.602800 3.466596 2.816811 2.442818 3.528859 21 H 2.442804 2.816811 3.466612 3.602815 4.004837 22 O 3.296421 4.614190 5.316717 4.780141 4.347179 23 O 4.780140 5.316713 4.614190 3.296430 3.573606 6 7 8 9 10 6 C 0.000000 7 H 3.421838 0.000000 8 H 2.926169 2.301940 0.000000 9 H 3.423149 2.910140 1.753209 0.000000 10 H 2.161755 4.211875 2.568332 2.515946 0.000000 11 H 3.360101 2.568337 4.211878 4.204274 4.840944 12 H 2.143305 3.727052 4.431497 4.948399 4.271700 13 H 1.086751 4.431493 3.727052 4.316833 2.482154 14 H 3.862851 1.753209 2.910139 2.343749 4.204278 15 C 3.467258 4.827360 5.345758 4.715330 4.442534 16 C 3.078511 3.744335 4.168242 3.326575 3.647334 17 C 2.735951 4.168246 3.744325 2.766035 2.499818 18 C 2.981653 5.345759 4.827356 4.106686 2.940321 19 O 3.265578 5.541638 5.541637 4.987673 4.007823 20 H 4.004835 3.800452 4.525727 3.475374 4.421283 21 H 3.528852 4.525741 3.800447 2.435115 2.616897 22 O 3.573590 6.267923 5.382186 4.717865 3.071664 23 O 4.347191 5.382192 6.267924 5.724026 5.579933 11 12 13 14 15 11 H 0.000000 12 H 2.482156 0.000000 13 H 4.271700 2.496688 0.000000 14 H 2.515944 4.316832 4.948399 0.000000 15 C 2.940324 3.206168 3.999928 4.106685 0.000000 16 C 2.499833 3.411874 3.908821 2.766043 1.490900 17 C 3.647341 3.908818 3.411861 3.326589 2.358199 18 C 4.442534 3.999919 3.206155 4.715342 2.291001 19 O 4.007821 3.453833 3.453835 4.987677 1.399789 20 H 2.616914 4.197155 4.915872 2.435115 2.206606 21 H 4.421297 4.915873 4.197143 3.475401 3.298371 22 O 5.579931 4.836087 3.492252 5.724040 3.422235 23 O 3.071668 3.492275 4.836104 4.717859 1.200756 16 17 18 19 20 16 C 0.000000 17 C 1.457142 0.000000 18 C 2.358198 1.490902 0.000000 19 O 2.340909 2.340910 1.399788 0.000000 20 H 1.086129 2.236584 3.298374 3.277252 0.000000 21 H 2.236582 1.086129 2.206605 3.277250 2.623375 22 O 3.536276 2.444037 1.200756 2.272611 4.437761 23 O 2.444036 3.536277 3.422235 2.272611 2.816718 21 22 23 21 H 0.000000 22 O 2.816718 0.000000 23 O 4.437758 4.482702 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2406993 0.8645346 0.6545816 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.9452251537 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000077 0.000000 0.000112 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.696574653 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.23D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.23D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.41D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-10 2.58D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.98D-13 7.51D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.67D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019659981 0.006347063 -0.018143907 2 6 -0.000328087 0.000171676 -0.000189213 3 6 -0.000328085 -0.000171727 -0.000189235 4 6 -0.019659919 -0.006346903 -0.018144017 5 6 -0.001355547 -0.003323794 0.001207658 6 6 -0.001355570 0.003323763 0.001207687 7 1 -0.000575651 0.000195044 0.000849410 8 1 -0.000575650 -0.000195059 0.000849409 9 1 0.000694704 0.000073926 -0.000067197 10 1 -0.000537547 0.000394376 -0.000630331 11 1 -0.000537575 -0.000394370 -0.000630358 12 1 0.001829884 0.000173324 0.000661578 13 1 0.001829876 -0.000173333 0.000661571 14 1 0.000694700 -0.000073931 -0.000067198 15 6 0.002100020 0.000681671 0.001629228 16 6 0.019792389 0.007767872 0.017557815 17 6 0.019792459 -0.007767930 0.017557704 18 6 0.002100089 -0.000681690 0.001629263 19 8 -0.000431737 -0.000000003 -0.004033271 20 1 -0.000928274 -0.000844977 -0.000076591 21 1 -0.000928296 0.000845008 -0.000076589 22 8 -0.000816104 0.000505484 -0.000781715 23 8 -0.000816099 -0.000505489 -0.000781700 ------------------------------------------------------------------- Cartesian Forces: Max 0.019792459 RMS 0.006715729 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 = 0.000002221 at pt 18 Maximum DWI gradient std dev = 0.004747961 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27487 NET REACTION COORDINATE UP TO THIS POINT = 1.64918 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289937 -1.331975 0.192795 2 6 0 2.476382 -0.778044 -0.593869 3 6 0 2.476386 0.778050 -0.593856 4 6 0 1.289943 1.331973 0.192815 5 6 0 1.008709 0.681022 1.455753 6 6 0 1.008708 -0.681040 1.455743 7 1 0 3.404559 1.152757 -0.145227 8 1 0 3.404554 -1.152762 -0.145248 9 1 0 2.448802 -1.171222 -1.615783 10 1 0 1.197518 -2.417239 0.177073 11 1 0 1.197520 2.417237 0.177103 12 1 0 0.606474 1.250282 2.289522 13 1 0 0.606473 -1.250310 2.289506 14 1 0 2.448810 1.171246 -1.615764 15 6 0 -1.415866 1.145976 -0.212790 16 6 0 -0.200741 0.734150 -0.977991 17 6 0 -0.200740 -0.734149 -0.977990 18 6 0 -1.415867 -1.145972 -0.212787 19 8 0 -1.987874 0.000002 0.351292 20 1 0 0.018173 1.305107 -1.876710 21 1 0 0.018165 -1.305104 -1.876713 22 8 0 -1.859262 -2.241053 0.000247 23 8 0 -1.859262 2.241057 0.000243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527524 0.000000 3 C 2.545326 1.556094 0.000000 4 C 2.663948 2.545325 1.527524 0.000000 5 C 2.392970 2.912711 2.522774 1.448393 0.000000 6 C 1.448394 2.522774 2.912710 2.392969 1.362062 7 H 3.280210 2.188786 1.096895 2.148951 2.919892 8 H 2.148952 1.096894 2.188785 3.280209 3.415558 9 H 2.154011 1.095289 2.201081 3.298480 3.865101 10 H 1.089306 2.217387 3.526997 3.750384 3.357066 11 H 3.750384 3.526997 2.217388 1.089306 2.164495 12 H 3.395797 3.990564 3.468925 2.206804 1.086748 13 H 2.206805 3.468925 3.990563 3.395796 2.141724 14 H 3.298482 2.201081 1.095289 2.154010 3.427597 15 C 3.691356 4.358517 3.928130 2.742356 2.979728 16 C 2.803878 3.098592 2.704902 1.987542 2.718217 17 C 1.987524 2.704895 3.098598 2.803887 3.064079 18 C 2.742348 3.928129 4.358522 3.691360 3.464174 19 O 3.541656 4.629067 4.629069 3.541659 3.265445 20 H 3.585308 3.468139 2.822466 2.429209 3.532131 21 H 2.429195 2.822466 3.468156 3.585323 4.003898 22 O 3.283437 4.614237 5.316558 4.766666 4.345374 23 O 4.766664 5.316554 4.614238 3.283446 3.574560 6 7 8 9 10 6 C 0.000000 7 H 3.415555 0.000000 8 H 2.919892 2.305519 0.000000 9 H 3.427597 2.911509 1.753931 0.000000 10 H 2.164494 4.209487 2.563942 2.516466 0.000000 11 H 3.357066 2.563948 4.209490 4.202045 4.834476 12 H 2.141724 3.710363 4.419500 4.950683 4.273463 13 H 1.086748 4.419495 3.710363 4.318762 2.484639 14 H 3.865102 1.753931 2.911508 2.342468 4.202049 15 C 3.464181 4.820903 5.340900 4.719476 4.436019 16 C 3.064081 3.723831 4.153559 3.325252 3.636008 17 C 2.718206 4.153563 3.723821 2.760052 2.474285 18 C 2.979719 5.340901 4.820899 4.111533 2.932216 19 O 3.265445 5.536579 5.536578 4.992518 4.002515 20 H 4.003896 3.806422 4.528428 3.479690 4.411886 21 H 3.532124 4.528442 3.806417 2.448266 2.616439 22 O 3.574544 6.264737 5.377110 4.723930 3.066955 23 O 4.345387 5.377116 6.264738 5.728404 5.574486 11 12 13 14 15 11 H 0.000000 12 H 2.484640 0.000000 13 H 4.273463 2.500592 0.000000 14 H 2.516464 4.318762 4.950683 0.000000 15 C 2.932219 3.219054 4.011674 4.111532 0.000000 16 C 2.474300 3.405089 3.907200 2.760059 1.493875 17 C 3.636015 3.907198 3.405077 3.325267 2.365783 18 C 4.436019 4.011664 3.219040 4.719488 2.291948 19 O 4.002512 3.471394 3.471396 4.992522 1.399513 20 H 2.616455 4.207920 4.922764 2.448266 2.202368 21 H 4.411900 4.922766 4.207908 3.479718 3.291333 22 O 5.574484 4.848717 3.507439 5.728417 3.422565 23 O 3.066959 3.507462 4.848734 4.723924 1.200494 16 17 18 19 20 16 C 0.000000 17 C 1.468299 0.000000 18 C 2.365783 1.493877 0.000000 19 O 2.345167 2.345168 1.399512 0.000000 20 H 1.087019 2.239238 3.291337 3.269789 0.000000 21 H 2.239236 1.087020 2.202367 3.269786 2.610211 22 O 3.543936 2.445078 1.200494 2.272026 4.429784 23 O 2.445077 3.543937 3.422564 2.272027 2.814910 21 22 23 21 H 0.000000 22 O 2.814910 0.000000 23 O 4.429780 4.482111 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434719 0.8672269 0.6557821 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7217332340 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000100 0.000000 0.000127 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.701450345 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-01 9.98D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.16D-02 2.95D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.65D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.42D-10 2.39D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.30D-13 7.87D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.98D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022460045 0.007192444 -0.020645432 2 6 -0.000526184 0.000200697 -0.000202570 3 6 -0.000526175 -0.000200754 -0.000202591 4 6 -0.022460038 -0.007192285 -0.020645609 5 6 -0.001656466 -0.003416230 0.001019348 6 6 -0.001656498 0.003416192 0.001019372 7 1 -0.000689123 0.000237292 0.000979757 8 1 -0.000689122 -0.000237309 0.000979755 9 1 0.000800540 0.000085388 -0.000074307 10 1 -0.000617103 0.000456203 -0.000732824 11 1 -0.000617131 -0.000456196 -0.000732853 12 1 0.002159846 0.000231329 0.000725660 13 1 0.002159835 -0.000231340 0.000725652 14 1 0.000800536 -0.000085394 -0.000074307 15 6 0.002524883 0.000703120 0.002121003 16 6 0.022662284 0.008676222 0.020176747 17 6 0.022662294 -0.008676258 0.020176567 18 6 0.002524974 -0.000703148 0.002121038 19 8 -0.000753970 0.000000003 -0.004881090 20 1 -0.000939823 -0.000970299 0.000008710 21 1 -0.000939844 0.000970333 0.000008713 22 8 -0.000881837 0.000668178 -0.000935374 23 8 -0.000881832 -0.000668187 -0.000935365 ------------------------------------------------------------------- Cartesian Forces: Max 0.022662294 RMS 0.007671123 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 = 0.000002922 at pt 28 Maximum DWI gradient std dev = 0.003906620 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27487 NET REACTION COORDINATE UP TO THIS POINT = 1.92405 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275526 -1.327369 0.179571 2 6 0 2.475978 -0.777908 -0.593998 3 6 0 2.475982 0.777915 -0.593985 4 6 0 1.275532 1.327368 0.179591 5 6 0 1.007632 0.678868 1.456259 6 6 0 1.007632 -0.678885 1.456250 7 1 0 3.399291 1.154647 -0.137633 8 1 0 3.399285 -1.154652 -0.137653 9 1 0 2.454930 -1.170584 -1.616377 10 1 0 1.192741 -2.413920 0.171397 11 1 0 1.192743 2.413918 0.171427 12 1 0 0.623017 1.252451 2.295362 13 1 0 0.623016 -1.252480 2.295345 14 1 0 2.454938 1.170608 -1.616358 15 6 0 -1.414192 1.146402 -0.211349 16 6 0 -0.186205 0.739593 -0.964915 17 6 0 -0.186204 -0.739592 -0.964914 18 6 0 -1.414193 -1.146398 -0.211347 19 8 0 -1.988300 0.000002 0.348873 20 1 0 0.011670 1.298285 -1.877236 21 1 0 0.011661 -1.298281 -1.877239 22 8 0 -1.859674 -2.240710 -0.000215 23 8 0 -1.859674 2.240714 -0.000220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530164 0.000000 3 C 2.543954 1.555823 0.000000 4 C 2.654737 2.543953 1.530163 0.000000 5 C 2.393049 2.912351 2.523760 1.456779 0.000000 6 C 1.456780 2.523760 2.912350 2.393048 1.357753 7 H 3.281981 2.189873 1.096669 2.154255 2.913226 8 H 2.154256 1.096669 2.189873 3.281981 3.409158 9 H 2.154299 1.095398 2.200539 3.294881 3.867329 10 H 1.089731 2.215640 3.524248 3.742213 3.354172 11 H 3.742212 3.524248 2.215641 1.089731 2.166901 12 H 3.399678 3.988010 3.465110 2.215372 1.086748 13 H 2.215373 3.465110 3.988009 3.399677 2.140583 14 H 3.294884 2.200540 1.095398 2.154299 3.431832 15 C 3.675179 4.356927 3.926276 2.724005 2.977371 16 C 2.778280 3.086682 2.688178 1.947319 2.700189 17 C 1.947301 2.688171 3.086689 2.778289 3.049484 18 C 2.723996 3.926275 4.356931 3.675183 3.460887 19 O 3.527483 4.628599 4.628600 3.527486 3.265390 20 H 3.566769 3.468442 2.826721 2.414276 3.533809 21 H 2.414263 2.826721 3.468458 3.566784 4.001660 22 O 3.270473 4.614136 5.316256 4.753213 4.343581 23 O 4.753212 5.316252 4.614136 3.270482 3.575212 6 7 8 9 10 6 C 0.000000 7 H 3.409155 0.000000 8 H 2.913227 2.309299 0.000000 9 H 3.431833 2.912937 1.754618 0.000000 10 H 2.166901 4.207021 2.559317 2.516971 0.000000 11 H 3.354172 2.559323 4.207025 4.199764 4.827838 12 H 2.140584 3.692793 4.406969 4.952646 4.275288 13 H 1.086748 4.406965 3.692794 4.320207 2.486903 14 H 3.867329 1.754618 2.912936 2.341192 4.199767 15 C 3.460894 4.814054 5.335714 4.723625 4.429276 16 C 3.049486 3.703032 4.138632 3.323970 3.624547 17 C 2.700179 4.138636 3.703022 2.754224 2.448687 18 C 2.977362 5.335716 4.814050 4.116407 2.923904 19 O 3.265391 5.531367 5.531366 4.997476 3.997191 20 H 4.001658 3.810882 4.529789 3.483229 4.401397 21 H 3.533802 4.529803 3.810877 2.460471 2.614672 22 O 3.575197 6.261313 5.371691 4.730006 3.062139 23 O 4.343594 5.371698 6.261314 5.732777 5.568870 11 12 13 14 15 11 H 0.000000 12 H 2.486904 0.000000 13 H 4.275289 2.504931 0.000000 14 H 2.516968 4.320206 4.952647 0.000000 15 C 2.923907 3.231883 4.023477 4.116406 0.000000 16 C 2.448702 3.398127 3.905444 2.754231 1.497099 17 C 3.624554 3.905441 3.398115 3.323984 2.373349 18 C 4.429276 4.023467 3.231869 4.723637 2.292799 19 O 3.997188 3.489473 3.489475 4.997480 1.399171 20 H 2.614688 4.217394 4.928547 2.460471 2.198028 21 H 4.401410 4.928548 4.217382 3.483256 3.284009 22 O 5.568867 4.861646 3.522776 5.732790 3.422800 23 O 3.062143 3.522799 4.861663 4.730001 1.200229 16 17 18 19 20 16 C 0.000000 17 C 1.479185 0.000000 18 C 2.373348 1.497101 0.000000 19 O 2.349591 2.349592 1.399170 0.000000 20 H 1.087943 2.241523 3.284013 3.262051 0.000000 21 H 2.241521 1.087943 2.198028 3.262048 2.596566 22 O 3.551528 2.446324 1.200229 2.271387 4.421495 23 O 2.446324 3.551529 3.422799 2.271387 2.813057 21 22 23 21 H 0.000000 22 O 2.813057 0.000000 23 O 4.421491 4.481424 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2463211 0.8699606 0.6569842 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.5337538277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.80D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000123 0.000000 0.000141 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706912595 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-01 9.41D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.08D-02 2.99D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.11D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.90D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.67D-10 2.53D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.51D-13 7.49D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.25D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024708956 0.007847146 -0.022571514 2 6 -0.000803247 0.000224909 -0.000223132 3 6 -0.000803234 -0.000224974 -0.000223152 4 6 -0.024709047 -0.007847009 -0.022571790 5 6 -0.001931507 -0.003323705 0.000659485 6 6 -0.001931545 0.003323662 0.000659508 7 1 -0.000804520 0.000275912 0.001096385 8 1 -0.000804518 -0.000275931 0.001096381 9 1 0.000892800 0.000092847 -0.000078465 10 1 -0.000701282 0.000511729 -0.000831124 11 1 -0.000701310 -0.000511723 -0.000831156 12 1 0.002457301 0.000288025 0.000752589 13 1 0.002457287 -0.000288038 0.000752580 14 1 0.000892797 -0.000092855 -0.000078465 15 6 0.002986624 0.000690952 0.002662493 16 6 0.024970060 0.009236780 0.022361623 17 6 0.024969971 -0.009236775 0.022361348 18 6 0.002986733 -0.000690988 0.002662519 19 8 -0.001124092 0.000000010 -0.005729583 20 1 -0.000880155 -0.001076221 0.000137482 21 1 -0.000880173 0.001076257 0.000137483 22 8 -0.000914995 0.000844800 -0.001100748 23 8 -0.000914991 -0.000844812 -0.001100748 ------------------------------------------------------------------- Cartesian Forces: Max 0.024970060 RMS 0.008436500 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 = 0.000003470 at pt 28 Maximum DWI gradient std dev = 0.003316403 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27487 NET REACTION COORDINATE UP TO THIS POINT = 2.19892 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261120 -1.322804 0.166448 2 6 0 2.475428 -0.777771 -0.594130 3 6 0 2.475432 0.777778 -0.594117 4 6 0 1.261126 1.322803 0.166468 5 6 0 1.006493 0.676978 1.456478 6 6 0 1.006493 -0.676996 1.456469 7 1 0 3.393653 1.156632 -0.129891 8 1 0 3.393648 -1.156637 -0.129912 9 1 0 2.461155 -1.169963 -1.616947 10 1 0 1.187756 -2.410505 0.165523 11 1 0 1.187758 2.410504 0.165552 12 1 0 0.640161 1.254829 2.300823 13 1 0 0.640161 -1.254857 2.300806 14 1 0 2.461163 1.169987 -1.616927 15 6 0 -1.412379 1.146780 -0.209703 16 6 0 -0.171652 0.744842 -0.951751 17 6 0 -0.171651 -0.744841 -0.951751 18 6 0 -1.412379 -1.146777 -0.209700 19 8 0 -1.988856 0.000002 0.346284 20 1 0 0.006241 1.291271 -1.876646 21 1 0 0.006232 -1.291267 -1.876649 22 8 0 -1.860061 -2.240316 -0.000714 23 8 0 -1.860061 2.240320 -0.000719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532998 0.000000 3 C 2.542726 1.555549 0.000000 4 C 2.645608 2.542725 1.532997 0.000000 5 C 2.393354 2.911882 2.524456 1.464942 0.000000 6 C 1.464943 2.524457 2.911881 2.393353 1.353974 7 H 3.283765 2.191020 1.096433 2.159424 2.906057 8 H 2.159425 1.096433 2.191020 3.283765 3.402541 9 H 2.154981 1.095524 2.200017 3.291583 3.869518 10 H 1.090173 2.213818 3.521407 3.734030 3.351414 11 H 3.734029 3.521407 2.213819 1.090172 2.168976 12 H 3.403724 3.985024 3.460704 2.223890 1.086751 13 H 2.223891 3.460704 3.985023 3.403723 2.139878 14 H 3.291586 2.200018 1.095524 2.154980 3.435832 15 C 3.658953 4.355080 3.924157 2.705572 2.974528 16 C 2.752884 3.074618 2.671336 1.907173 2.681828 17 C 1.907156 2.671330 3.074624 2.752892 3.034659 18 C 2.705563 3.924155 4.355084 3.658956 3.457337 19 O 3.513475 4.628082 4.628083 3.513478 3.265417 20 H 3.547160 3.467372 2.829392 2.397926 3.533776 21 H 2.397913 2.829392 3.467388 3.547175 3.998030 22 O 3.257536 4.613853 5.315780 4.739787 4.341791 23 O 4.739786 5.315776 4.613854 3.257545 3.575555 6 7 8 9 10 6 C 0.000000 7 H 3.402537 0.000000 8 H 2.906057 2.313269 0.000000 9 H 3.435832 2.914434 1.755275 0.000000 10 H 2.168976 4.204487 2.554491 2.517476 0.000000 11 H 3.351414 2.554497 4.204490 4.197450 4.821009 12 H 2.139878 3.674198 4.393783 4.954246 4.277153 13 H 1.086751 4.393778 3.674198 4.321113 2.488939 14 H 3.869518 1.755275 2.914433 2.339950 4.197453 15 C 3.457344 4.806704 5.330102 4.727779 4.422192 16 C 3.034662 3.681905 4.123397 3.322745 3.612826 17 C 2.681818 4.123401 3.681895 2.748614 2.422958 18 C 2.974518 5.330104 4.806699 4.121304 2.915220 19 O 3.265418 5.525933 5.525932 5.002569 3.991753 20 H 3.998029 3.813638 4.529664 3.485932 4.389713 21 H 3.533769 4.529678 3.813633 2.471600 2.611352 22 O 3.575540 6.257591 5.365865 4.736114 3.057089 23 O 4.341803 5.365871 6.257592 5.737171 5.563003 11 12 13 14 15 11 H 0.000000 12 H 2.488941 0.000000 13 H 4.277154 2.509686 0.000000 14 H 2.517474 4.321112 4.954246 0.000000 15 C 2.915223 3.244585 4.035274 4.121303 0.000000 16 C 2.422972 3.390924 3.903456 2.748622 1.500531 17 C 3.612833 3.903454 3.390911 3.322760 2.380813 18 C 4.422191 4.035264 3.244572 4.727791 2.293557 19 O 3.991749 3.508069 3.508071 5.002572 1.398767 20 H 2.611367 4.225450 4.933126 2.471600 2.193640 21 H 4.389726 4.933127 4.225438 3.485959 3.276468 22 O 5.563000 4.874856 3.538253 5.737184 3.422940 23 O 3.057092 3.538276 4.874873 4.736108 1.199968 16 17 18 19 20 16 C 0.000000 17 C 1.489683 0.000000 18 C 2.380812 1.500533 0.000000 19 O 2.354127 2.354128 1.398766 0.000000 20 H 1.088880 2.243397 3.276472 3.254106 0.000000 21 H 2.243395 1.088881 2.193640 3.254103 2.582538 22 O 3.558984 2.447784 1.199968 2.270687 4.412971 23 O 2.447783 3.558985 3.422939 2.270688 2.811206 21 22 23 21 H 0.000000 22 O 2.811206 0.000000 23 O 4.412966 4.480636 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2492699 0.8727538 0.6581959 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.3904765156 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000147 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.712823575 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.21D-01 8.91D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.99D-02 3.02D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.19D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.08D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.76D-10 2.64D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.57D-13 7.88D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.38D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026297706 0.008277286 -0.023833344 2 6 -0.001153961 0.000242463 -0.000250409 3 6 -0.001153950 -0.000242535 -0.000250428 4 6 -0.026297939 -0.008277193 -0.023833751 5 6 -0.002166692 -0.003081779 0.000147593 6 6 -0.002166733 0.003081732 0.000147621 7 1 -0.000917606 0.000308038 0.001195878 8 1 -0.000917601 -0.000308058 0.001195870 9 1 0.000968024 0.000095339 -0.000078817 10 1 -0.000788599 0.000557176 -0.000921798 11 1 -0.000788628 -0.000557172 -0.000921833 12 1 0.002710723 0.000339097 0.000740922 13 1 0.002710706 -0.000339110 0.000740913 14 1 0.000968023 -0.000095350 -0.000078819 15 6 0.003477014 0.000650175 0.003230558 16 6 0.026598727 0.009421287 0.024026697 17 6 0.026598505 -0.009421220 0.024026301 18 6 0.003477136 -0.000650218 0.003230565 19 8 -0.001520500 0.000000019 -0.006558557 20 1 -0.000755830 -0.001156177 0.000296201 21 1 -0.000755846 0.001156215 0.000296197 22 8 -0.000913635 0.001026693 -0.001273776 23 8 -0.000913633 -0.001026708 -0.001273784 ------------------------------------------------------------------- Cartesian Forces: Max 0.026598727 RMS 0.008979115 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 = 0.000003919 at pt 28 Maximum DWI gradient std dev = 0.002895380 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27487 NET REACTION COORDINATE UP TO THIS POINT = 2.47378 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246735 -1.318289 0.153458 2 6 0 2.474698 -0.777633 -0.594271 3 6 0 2.474702 0.777640 -0.594258 4 6 0 1.246741 1.318288 0.153478 5 6 0 1.005295 0.675343 1.456375 6 6 0 1.005295 -0.675361 1.456366 7 1 0 3.387580 1.158699 -0.121946 8 1 0 3.387575 -1.158705 -0.121966 9 1 0 2.467503 -1.169375 -1.617484 10 1 0 1.182453 -2.406996 0.159386 11 1 0 1.182455 2.406994 0.159416 12 1 0 0.657954 1.257403 2.305849 13 1 0 0.657953 -1.257431 2.305832 14 1 0 2.467511 1.169399 -1.617465 15 6 0 -1.410385 1.147114 -0.207827 16 6 0 -0.157108 0.749848 -0.938477 17 6 0 -0.157107 -0.749847 -0.938476 18 6 0 -1.410386 -1.147110 -0.207825 19 8 0 -1.989548 0.000002 0.343490 20 1 0 0.002003 1.284105 -1.874928 21 1 0 0.001995 -1.284100 -1.874932 22 8 0 -1.860422 -2.239867 -0.001260 23 8 0 -1.860422 2.239871 -0.001265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536002 0.000000 3 C 2.541634 1.555273 0.000000 4 C 2.636578 2.541632 1.536001 0.000000 5 C 2.393837 2.911260 2.524820 1.472826 0.000000 6 C 1.472827 2.524821 2.911259 2.393836 1.350704 7 H 3.285504 2.192220 1.096189 2.164375 2.898277 8 H 2.164376 1.096189 2.192219 3.285504 3.395607 9 H 2.156082 1.095664 2.199525 3.288623 3.871647 10 H 1.090619 2.211949 3.518493 3.725844 3.348788 11 H 3.725843 3.518493 2.211950 1.090619 2.170738 12 H 3.407879 3.981535 3.455628 2.232281 1.086759 13 H 2.232282 3.455628 3.981534 3.407878 2.139589 14 H 3.288626 2.199526 1.095664 2.156081 3.439573 15 C 3.642667 4.352914 3.921701 2.687035 2.971136 16 C 2.727689 3.062365 2.654370 1.867158 2.663090 17 C 1.867141 2.654364 3.062371 2.727697 3.019546 18 C 2.687027 3.921700 4.352919 3.642671 3.453464 19 O 3.499647 4.627484 4.627486 3.499650 3.265530 20 H 3.526494 3.464833 2.830347 2.380120 3.531964 21 H 2.380107 2.830347 3.464849 3.526509 3.992949 22 O 3.244636 4.613356 5.315100 4.726402 4.339987 23 O 4.726401 5.315096 4.613356 3.244644 3.575583 6 7 8 9 10 6 C 0.000000 7 H 3.395604 0.000000 8 H 2.898278 2.317404 0.000000 9 H 3.439573 2.916009 1.755910 0.000000 10 H 2.170738 4.201894 2.549501 2.518001 0.000000 11 H 3.348788 2.549507 4.201897 4.195134 4.813990 12 H 2.139589 3.654420 4.379805 4.955428 4.279044 13 H 1.086759 4.379801 3.654421 4.321416 2.490749 14 H 3.871648 1.755910 2.916008 2.338775 4.195137 15 C 3.453471 4.798748 5.323964 4.731942 4.414674 16 C 3.019548 3.660423 4.107802 3.321604 3.600748 17 C 2.663080 4.107806 3.660413 2.743289 2.397054 18 C 2.971126 5.323965 4.798743 4.126216 2.906023 19 O 3.265531 5.520210 5.520209 5.007811 3.986116 20 H 3.992947 3.814552 4.527946 3.487769 4.376771 21 H 3.531957 4.527960 3.814547 2.481567 2.606305 22 O 3.575568 6.253506 5.359566 4.742264 3.051692 23 O 4.339999 5.359573 6.253507 5.741608 5.556821 11 12 13 14 15 11 H 0.000000 12 H 2.490750 0.000000 13 H 4.279044 2.514834 0.000000 14 H 2.517999 4.321416 4.955428 0.000000 15 C 2.906025 3.257109 4.047017 4.126215 0.000000 16 C 2.397067 3.383428 3.901158 2.743296 1.504119 17 C 3.600755 3.901156 3.383416 3.321618 2.388098 18 C 4.414674 4.047007 3.257095 4.731954 2.294224 19 O 3.986113 3.527206 3.527207 5.007815 1.398301 20 H 2.606320 4.232007 4.936440 2.481567 2.189254 21 H 4.376784 4.936441 4.231995 3.487796 3.268769 22 O 5.556819 4.888340 3.553881 5.741621 3.422987 23 O 3.051695 3.553904 4.888357 4.742258 1.199716 16 17 18 19 20 16 C 0.000000 17 C 1.499694 0.000000 18 C 2.388097 1.504121 0.000000 19 O 2.358717 2.358718 1.398300 0.000000 20 H 1.089811 2.244820 3.268774 3.246009 0.000000 21 H 2.244818 1.089811 2.189253 3.246006 2.568205 22 O 3.566237 2.449452 1.199716 2.269921 4.404275 23 O 2.449452 3.566239 3.422987 2.269921 2.809400 21 22 23 21 H 0.000000 22 O 2.809400 0.000000 23 O 4.404270 4.479738 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2523389 0.8756233 0.6594245 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.3004947858 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.85D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000171 0.000000 0.000168 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.719026371 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-01 9.00D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-02 3.02D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-04 1.71D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.15D-07 9.61D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.70D-10 2.86D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.47D-13 8.59D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.39D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027131019 0.008451621 -0.024365870 2 6 -0.001565510 0.000251948 -0.000281039 3 6 -0.001565508 -0.000252028 -0.000281057 4 6 -0.027131432 -0.008451596 -0.024366433 5 6 -0.002349947 -0.002733594 -0.000482586 6 6 -0.002349986 0.002733546 -0.000482545 7 1 -0.001023061 0.000330672 0.001274365 8 1 -0.001023052 -0.000330692 0.001274352 9 1 0.001022700 0.000092195 -0.000074512 10 1 -0.000874925 0.000588219 -0.001000134 11 1 -0.000874956 -0.000588219 -0.001000173 12 1 0.002910619 0.000380289 0.000691977 13 1 0.002910601 -0.000380302 0.000691969 14 1 0.001022702 -0.000092209 -0.000074514 15 6 0.003978392 0.000586697 0.003797579 16 6 0.027449855 0.009226515 0.025094676 17 6 0.027449472 -0.009226370 0.025094137 18 6 0.003978519 -0.000586743 0.003797560 19 8 -0.001920878 0.000000028 -0.007346934 20 1 -0.000580947 -0.001205872 0.000467866 21 1 -0.000580961 0.001205912 0.000467854 22 8 -0.000875338 0.001204623 -0.001448261 23 8 -0.000875341 -0.001204639 -0.001448277 ------------------------------------------------------------------- Cartesian Forces: Max 0.027449855 RMS 0.009272374 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 = 0.000004323 at pt 19 Maximum DWI gradient std dev = 0.002626974 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 2.74865 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232395 -1.313840 0.140634 2 6 0 2.473754 -0.777496 -0.594424 3 6 0 2.473758 0.777502 -0.594411 4 6 0 1.232401 1.313839 0.140653 5 6 0 1.004040 0.673946 1.455917 6 6 0 1.004040 -0.673964 1.455908 7 1 0 3.381005 1.160832 -0.113736 8 1 0 3.381000 -1.160838 -0.113756 9 1 0 2.474000 -1.168841 -1.617976 10 1 0 1.176732 -2.403406 0.152934 11 1 0 1.176734 2.403404 0.152963 12 1 0 0.676474 1.260160 2.310389 13 1 0 0.676473 -1.260188 2.310373 14 1 0 2.474008 1.168864 -1.617957 15 6 0 -1.408169 1.147403 -0.205695 16 6 0 -0.142607 0.754565 -0.925069 17 6 0 -0.142606 -0.754563 -0.925069 18 6 0 -1.408169 -1.147399 -0.205692 19 8 0 -1.990383 0.000002 0.340450 20 1 0 -0.000970 1.276809 -1.872094 21 1 0 -0.000979 -1.276805 -1.872098 22 8 0 -1.860752 -2.239359 -0.001864 23 8 0 -1.860752 2.239362 -0.001869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539138 0.000000 3 C 2.540666 1.554998 0.000000 4 C 2.627679 2.540664 1.539137 0.000000 5 C 2.394454 2.910437 2.524805 1.480382 0.000000 6 C 1.480383 2.524805 2.910436 2.394453 1.347910 7 H 3.287131 2.193463 1.095942 2.169015 2.889781 8 H 2.169016 1.095942 2.193463 3.287131 3.388251 9 H 2.157618 1.095815 2.199076 3.286038 3.873689 10 H 1.091056 2.210066 3.515533 3.717682 3.346294 11 H 3.717681 3.515533 2.210067 1.091056 2.172220 12 H 3.412090 3.977460 3.449790 2.240466 1.086769 13 H 2.240467 3.449790 3.977459 3.412089 2.139689 14 H 3.286041 2.199076 1.095815 2.157618 3.443029 15 C 3.626326 4.350364 3.918837 2.668383 2.967131 16 C 2.702712 3.049898 2.637276 1.827347 2.643935 17 C 1.827332 2.637270 3.049905 2.702720 3.004086 18 C 2.668375 3.918835 4.350368 3.626329 3.449203 19 O 3.486030 4.626771 4.626773 3.486033 3.265737 20 H 3.504815 3.460761 2.829498 2.360874 3.528335 21 H 2.360862 2.829498 3.460777 3.504829 3.986374 22 O 3.231787 4.612604 5.314182 4.713080 4.338145 23 O 4.713079 5.314179 4.612604 3.231796 3.575291 6 7 8 9 10 6 C 0.000000 7 H 3.388248 0.000000 8 H 2.889782 2.321670 0.000000 9 H 3.443030 2.917666 1.756528 0.000000 10 H 2.172219 4.199253 2.544385 2.518566 0.000000 11 H 3.346294 2.544391 4.199256 4.192858 4.806810 12 H 2.139689 3.633282 4.364879 4.956127 4.280956 13 H 1.086769 4.364875 3.633282 4.321038 2.492338 14 H 3.873690 1.756528 2.917665 2.337705 4.192862 15 C 3.449210 4.790076 5.317196 4.736112 4.406650 16 C 3.004088 3.638565 4.091797 3.320578 3.588248 17 C 2.643926 4.091801 3.638556 2.738316 2.370954 18 C 2.967121 5.317197 4.790071 4.131131 2.896184 19 O 3.265738 5.514130 5.514128 5.013217 3.980220 20 H 3.986372 3.813533 4.524555 3.488733 4.362534 21 H 3.528329 4.524569 3.813528 2.490332 2.599420 22 O 3.575275 6.248986 5.352728 4.748463 3.045847 23 O 4.338158 5.352734 6.248988 5.746105 5.550276 11 12 13 14 15 11 H 0.000000 12 H 2.492340 0.000000 13 H 4.280956 2.520348 0.000000 14 H 2.518564 4.321037 4.956127 0.000000 15 C 2.896186 3.269423 4.058672 4.131130 0.000000 16 C 2.370967 3.375605 3.898487 2.738322 1.507802 17 C 3.588254 3.898485 3.375593 3.320593 2.395125 18 C 4.406650 4.058663 3.269409 4.736124 2.294802 19 O 3.980216 3.546940 3.546942 5.013221 1.397775 20 H 2.599434 4.237024 4.938452 2.490332 2.184912 21 H 4.362547 4.938454 4.237012 3.488759 3.260960 22 O 5.550274 4.902107 3.569695 5.746119 3.422942 23 O 3.045850 3.569718 4.902124 4.748457 1.199480 16 17 18 19 20 16 C 0.000000 17 C 1.509128 0.000000 18 C 2.395124 1.507804 0.000000 19 O 2.363298 2.363300 1.397774 0.000000 20 H 1.090714 2.245750 3.260965 3.237801 0.000000 21 H 2.245748 1.090714 2.184912 3.237797 2.553614 22 O 3.573221 2.451316 1.199480 2.269079 4.395451 23 O 2.451315 3.573222 3.422941 2.269079 2.807676 21 22 23 21 H 0.000000 22 O 2.807675 0.000000 23 O 4.395446 4.478721 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2555482 0.8785857 0.6606770 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.2722659522 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000196 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.725347882 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-01 9.05D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-02 2.99D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.10D-07 8.65D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.51D-10 2.94D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.24D-13 9.02D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.29D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.60D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027122024 0.008339340 -0.024118695 2 6 -0.002018644 0.000252162 -0.000309244 3 6 -0.002018662 -0.000252251 -0.000309266 4 6 -0.027122644 -0.008339404 -0.024119428 5 6 -0.002468766 -0.002320671 -0.001187289 6 6 -0.002468796 0.002320623 -0.001187224 7 1 -0.001114414 0.000340702 0.001327287 8 1 -0.001114398 -0.000340720 0.001327269 9 1 0.001053107 0.000083046 -0.000064801 10 1 -0.000953598 0.000600205 -0.001060095 11 1 -0.000953633 -0.000600210 -0.001060139 12 1 0.003048691 0.000407453 0.000609433 13 1 0.003048673 -0.000407465 0.000609428 14 1 0.001053113 -0.000083064 -0.000064804 15 6 0.004463805 0.000506111 0.004332497 16 6 0.027436281 0.008664253 0.025489284 17 6 0.027435722 -0.008664017 0.025488591 18 6 0.004463925 -0.000506155 0.004332442 19 8 -0.002304362 0.000000037 -0.008071574 20 1 -0.000374828 -0.001222948 0.000634208 21 1 -0.000374843 0.001222991 0.000634185 22 8 -0.000796848 0.001368965 -0.001616020 23 8 -0.000796857 -0.001368981 -0.001616044 ------------------------------------------------------------------- Cartesian Forces: Max 0.027436281 RMS 0.009292842 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= -0.0018667525 Current lowest Hessian eigenvalue = 0.0002217217 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004723 at pt 19 Maximum DWI gradient std dev = 0.002497667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 3.02351 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218141 -1.309482 0.128016 2 6 0 2.472553 -0.777359 -0.594591 3 6 0 2.472556 0.777365 -0.594578 4 6 0 1.218146 1.309481 0.128035 5 6 0 1.002729 0.672767 1.455067 6 6 0 1.002728 -0.672784 1.455058 7 1 0 3.373852 1.163005 -0.105194 8 1 0 3.373847 -1.163011 -0.105215 9 1 0 2.480672 -1.168381 -1.618403 10 1 0 1.170501 -2.399763 0.146112 11 1 0 1.170503 2.399762 0.146141 12 1 0 0.695851 1.263084 2.314395 13 1 0 0.695850 -1.263113 2.314379 14 1 0 2.480680 1.168404 -1.618384 15 6 0 -1.405683 1.147648 -0.203270 16 6 0 -0.128196 0.758945 -0.911504 17 6 0 -0.128196 -0.758944 -0.911504 18 6 0 -1.405683 -1.147645 -0.203268 19 8 0 -1.991374 0.000002 0.337105 20 1 0 -0.002644 1.269388 -1.868170 21 1 0 -0.002653 -1.269383 -1.868173 22 8 0 -1.861046 -2.238783 -0.002538 23 8 0 -1.861046 2.238787 -0.002543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542357 0.000000 3 C 2.539810 1.554724 0.000000 4 C 2.618964 2.539808 1.542356 0.000000 5 C 2.395157 2.909354 2.524357 1.487556 0.000000 6 C 1.487557 2.524357 2.909353 2.395156 1.345551 7 H 3.288567 2.194735 1.095695 2.173228 2.880446 8 H 2.173228 1.095695 2.194735 3.288567 3.380349 9 H 2.159600 1.095972 2.198684 3.283872 3.875610 10 H 1.091471 2.208206 3.512565 3.709594 3.343942 11 H 3.709594 3.512565 2.208207 1.091471 2.173464 12 H 3.416305 3.972692 3.443070 2.248359 1.086782 13 H 2.248359 3.443071 3.972691 3.416304 2.140145 14 H 3.283876 2.198684 1.095972 2.159600 3.446171 15 C 3.609943 4.347355 3.915478 2.649610 2.962439 16 C 2.677987 3.037196 2.620056 1.787839 2.624324 17 C 1.787824 2.620050 3.037202 2.677995 2.988218 18 C 2.649602 3.915477 4.347359 3.609946 3.444477 19 O 3.472672 4.625904 4.625906 3.472674 3.266054 20 H 3.482189 3.455108 2.826789 2.340249 3.522873 21 H 2.340238 2.826790 3.455124 3.482203 3.978274 22 O 3.219011 4.611547 5.312981 4.699857 4.336236 23 O 4.699856 5.312978 4.611547 3.219019 3.574668 6 7 8 9 10 6 C 0.000000 7 H 3.380345 0.000000 8 H 2.880447 2.326016 0.000000 9 H 3.446171 2.919406 1.757137 0.000000 10 H 2.173463 4.196573 2.539184 2.519199 0.000000 11 H 3.343942 2.539190 4.196577 4.190680 4.799525 12 H 2.140145 3.610557 4.348806 4.956260 4.282896 13 H 1.086782 4.348802 3.610557 4.319877 2.493722 14 H 3.875611 1.757137 2.919405 2.336785 4.190684 15 C 3.444484 4.780565 5.309677 4.740289 4.398059 16 C 2.988219 3.616316 4.075331 3.319711 3.575277 17 C 2.624315 4.075336 3.616307 2.733776 2.344665 18 C 2.962429 5.309678 4.780561 4.136036 2.885584 19 O 3.266054 5.507618 5.507617 5.018797 3.974017 20 H 3.978272 3.810528 4.519432 3.488833 4.346984 21 H 3.522866 4.519446 3.810523 2.497897 2.590636 22 O 3.574652 6.243945 5.345272 4.754713 3.039455 23 O 4.336248 5.345278 6.243947 5.750679 5.543331 11 12 13 14 15 11 H 0.000000 12 H 2.493723 0.000000 13 H 4.282896 2.526197 0.000000 14 H 2.519197 4.319876 4.956260 0.000000 15 C 2.885586 3.281525 4.070229 4.136036 0.000000 16 C 2.344677 3.367438 3.895394 2.733783 1.511509 17 C 3.575283 3.895392 3.367426 3.319726 2.401804 18 C 4.398058 4.070220 3.281511 4.740301 2.295293 19 O 3.974013 3.567385 3.567386 5.018801 1.397187 20 H 2.590649 4.240493 4.939146 2.497896 2.180649 21 H 4.346996 4.939148 4.240482 3.488860 3.253066 22 O 5.543328 4.916195 3.585770 5.750692 3.422801 23 O 3.039458 3.585794 4.916212 4.754707 1.199262 16 17 18 19 20 16 C 0.000000 17 C 1.517889 0.000000 18 C 2.401803 1.511510 0.000000 19 O 2.367795 2.367796 1.397186 0.000000 20 H 1.091570 2.246130 3.253070 3.229493 0.000000 21 H 2.246128 1.091570 2.180648 3.229490 2.538771 22 O 3.579855 2.453348 1.199262 2.268149 4.386514 23 O 2.453347 3.579856 3.422801 2.268150 2.806057 21 22 23 21 H 0.000000 22 O 2.806057 0.000000 23 O 4.386509 4.477570 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2589186 0.8816595 0.6619607 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.3146934566 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.80D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000220 0.000000 0.000191 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.731599972 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.19D-01 9.06D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.70D-02 2.96D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.17D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.95D-07 7.77D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.25D-10 2.78D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.93D-13 9.16D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.09D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026190936 0.007909382 -0.023050863 2 6 -0.002486593 0.000241971 -0.000327245 3 6 -0.002486644 -0.000242073 -0.000327272 4 6 -0.026191767 -0.007909550 -0.023051759 5 6 -0.002507815 -0.001878312 -0.001913813 6 6 -0.002507825 0.001878266 -0.001913713 7 1 -0.001183785 0.000334981 0.001349169 8 1 -0.001183759 -0.000334997 0.001349145 9 1 0.001055038 0.000067794 -0.000049082 10 1 -0.001015564 0.000588187 -0.001094235 11 1 -0.001015604 -0.000588201 -0.001094286 12 1 0.003116895 0.000416341 0.000498453 13 1 0.003116878 -0.000416350 0.000498453 14 1 0.001055048 -0.000067816 -0.000049086 15 6 0.004895886 0.000413270 0.004800788 16 6 0.026477532 0.007754531 0.025130508 17 6 0.026476804 -0.007754199 0.025129666 18 6 0.004895987 -0.000413306 0.004800690 19 8 -0.002652681 0.000000045 -0.008705415 20 1 -0.000160160 -0.001206382 0.000776758 21 1 -0.000160178 0.001206431 0.000776721 22 8 -0.000673368 0.001509892 -0.001766776 23 8 -0.000673387 -0.001509905 -0.001766807 ------------------------------------------------------------------- Cartesian Forces: Max 0.026477532 RMS 0.009018713 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 = 0.000005139 at pt 19 Maximum DWI gradient std dev = 0.002490301 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 3.29837 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204026 -1.305259 0.115654 2 6 0 2.471040 -0.777225 -0.594770 3 6 0 2.471044 0.777231 -0.594757 4 6 0 1.204031 1.305258 0.115673 5 6 0 1.001365 0.671784 1.453775 6 6 0 1.001364 -0.671801 1.453767 7 1 0 3.366026 1.165180 -0.096239 8 1 0 3.366022 -1.165185 -0.096260 9 1 0 2.487550 -1.168025 -1.618737 10 1 0 1.163669 -2.396116 0.138871 11 1 0 1.163670 2.396115 0.138899 12 1 0 0.716291 1.266160 2.317821 13 1 0 0.716290 -1.266188 2.317805 14 1 0 2.487557 1.168049 -1.618717 15 6 0 -1.402870 1.147850 -0.200503 16 6 0 -0.113939 0.762933 -0.897756 17 6 0 -0.113939 -0.762931 -0.897757 18 6 0 -1.402871 -1.147846 -0.200501 19 8 0 -1.992546 0.000002 0.333369 20 1 0 -0.003022 1.261817 -1.863188 21 1 0 -0.003031 -1.261811 -1.863192 22 8 0 -1.861291 -2.238130 -0.003299 23 8 0 -1.861291 2.238134 -0.003304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545590 0.000000 3 C 2.539052 1.554456 0.000000 4 C 2.610518 2.539050 1.545589 0.000000 5 C 2.395900 2.907939 2.523402 1.494283 0.000000 6 C 1.494284 2.523403 2.907938 2.395899 1.343585 7 H 3.289713 2.196012 1.095453 2.176868 2.870123 8 H 2.176868 1.095453 2.196012 3.289713 3.371746 9 H 2.162031 1.096132 2.198370 3.282183 3.877367 10 H 1.091850 2.206413 3.509640 3.701667 3.341755 11 H 3.701667 3.509640 2.206414 1.091850 2.174525 12 H 3.420471 3.967083 3.435305 2.255854 1.086796 13 H 2.255855 3.435305 3.967082 3.420470 2.140923 14 H 3.282187 2.198370 1.096132 2.162030 3.448950 15 C 3.593551 4.343793 3.911522 2.630718 2.956962 16 C 2.653573 3.024236 2.602720 1.748771 2.604211 17 C 1.748758 2.602714 3.024243 2.653581 2.971871 18 C 2.630712 3.911521 4.343798 3.593553 3.439191 19 O 3.459650 4.624838 4.624839 3.459652 3.266513 20 H 3.458708 3.447834 2.822188 2.318352 3.515563 21 H 2.318342 2.822188 3.447850 3.458721 3.968611 22 O 3.206332 4.610116 5.311436 4.686785 4.334220 23 O 4.686785 5.311432 4.610116 3.206339 3.573700 6 7 8 9 10 6 C 0.000000 7 H 3.371742 0.000000 8 H 2.870125 2.330365 0.000000 9 H 3.448951 2.921226 1.757741 0.000000 10 H 2.174524 4.193863 2.533937 2.519931 0.000000 11 H 3.341755 2.533943 4.193866 4.188679 4.792231 12 H 2.140923 3.585943 4.331317 4.955714 4.284885 13 H 1.086796 4.331312 3.585944 4.317795 2.494922 14 H 3.877367 1.757741 2.921225 2.336074 4.188684 15 C 3.439198 4.770068 5.301258 4.744474 4.388849 16 C 2.971872 3.593660 4.058345 3.319060 3.561807 17 C 2.604202 4.058350 3.593652 2.729772 2.318226 18 C 2.956952 5.301258 4.770063 4.140915 2.874105 19 O 3.266513 5.500591 5.500590 5.024566 3.967481 20 H 3.968609 3.805514 4.512519 3.488099 4.330113 21 H 3.515557 4.512533 3.805509 2.504306 2.579941 22 O 3.573684 6.238269 5.337101 4.761006 3.032417 23 O 4.334233 5.337107 6.238270 5.755342 5.535961 11 12 13 14 15 11 H 0.000000 12 H 2.494924 0.000000 13 H 4.284885 2.532348 0.000000 14 H 2.519929 4.317794 4.955714 0.000000 15 C 2.874106 3.293448 4.081702 4.140914 0.000000 16 C 2.318237 3.358937 3.891844 2.729778 1.515146 17 C 3.561813 3.891842 3.358926 3.319074 2.408026 18 C 4.388848 4.081693 3.293434 4.744486 2.295697 19 O 3.967477 3.588733 3.588734 5.024570 1.396529 20 H 2.579953 4.242437 4.938514 2.504305 2.176485 21 H 4.330125 4.938515 4.242426 3.488126 3.245081 22 O 5.535958 4.930677 3.602238 5.755355 3.422558 23 O 3.032419 3.602261 4.930694 4.761000 1.199064 16 17 18 19 20 16 C 0.000000 17 C 1.525864 0.000000 18 C 2.408026 1.515147 0.000000 19 O 2.372108 2.372110 1.396528 0.000000 20 H 1.092358 2.245877 3.245086 3.221063 0.000000 21 H 2.245875 1.092358 2.176484 3.221060 2.523628 22 O 3.586038 2.455505 1.199064 2.267115 4.377439 23 O 2.455504 3.586039 3.422557 2.267115 2.804555 21 22 23 21 H 0.000000 22 O 2.804555 0.000000 23 O 4.377434 4.476264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2624752 0.8848668 0.6632840 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4378706619 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000246 0.000000 0.000202 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.737580102 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.19D-01 9.04D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.62D-02 3.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.09D-04 1.69D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.76D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.96D-10 2.74D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.60D-13 9.02D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.79D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024268441 0.007132421 -0.021130930 2 6 -0.002933056 0.000219222 -0.000324733 3 6 -0.002933152 -0.000219338 -0.000324770 4 6 -0.024269460 -0.007132698 -0.021131958 5 6 -0.002446350 -0.001434208 -0.002600478 6 6 -0.002446331 0.001434165 -0.002600333 7 1 -0.001221401 0.000310320 0.001333023 8 1 -0.001221363 -0.000310332 0.001332993 9 1 0.001023557 0.000046719 -0.000027106 10 1 -0.001049402 0.000547456 -0.001093589 11 1 -0.001049448 -0.000547478 -0.001093647 12 1 0.003106114 0.000402426 0.000365605 13 1 0.003106100 -0.000402431 0.000365613 14 1 0.001023572 -0.000046744 -0.000027111 15 6 0.005225012 0.000310524 0.005161871 16 6 0.024501617 0.006525049 0.023933973 17 6 0.024500757 -0.006524628 0.023933010 18 6 0.005225083 -0.000310545 0.005161723 19 8 -0.002951688 0.000000051 -0.009213981 20 1 0.000037868 -0.001155915 0.000877489 21 1 0.000037846 0.001155970 0.000877437 22 8 -0.000498700 0.001615235 -0.001887033 23 8 -0.000498732 -0.001615241 -0.001887070 ------------------------------------------------------------------- Cartesian Forces: Max 0.024501617 RMS 0.008430408 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 = 0.000005567 at pt 19 Maximum DWI gradient std dev = 0.002644100 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 3.57321 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190133 -1.301241 0.103621 2 6 0 2.469140 -0.777097 -0.594952 3 6 0 2.469144 0.777103 -0.594940 4 6 0 1.190138 1.301240 0.103639 5 6 0 0.999957 0.670978 1.451977 6 6 0 0.999956 -0.670996 1.451968 7 1 0 3.357410 1.167294 -0.086767 8 1 0 3.357405 -1.167300 -0.086788 9 1 0 2.494668 -1.167815 -1.618935 10 1 0 1.156137 -2.392543 0.131159 11 1 0 1.156137 2.392542 0.131187 12 1 0 0.738123 1.269361 2.320618 13 1 0 0.738122 -1.269389 2.320601 14 1 0 2.494676 1.167838 -1.618916 15 6 0 -1.399658 1.148004 -0.197319 16 6 0 -0.099934 0.766448 -0.883794 17 6 0 -0.099934 -0.766446 -0.883796 18 6 0 -1.399658 -1.148000 -0.197316 19 8 0 -1.993946 0.000002 0.329111 20 1 0 -0.002155 1.254033 -1.857183 21 1 0 -0.002164 -1.254027 -1.857187 22 8 0 -1.861465 -2.237384 -0.004172 23 8 0 -1.861465 2.237387 -0.004177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548738 0.000000 3 C 2.538380 1.554200 0.000000 4 C 2.602481 2.538377 1.548738 0.000000 5 C 2.396639 2.906086 2.521833 1.500471 0.000000 6 C 1.500472 2.521833 2.906086 2.396638 1.341974 7 H 3.290441 2.197255 1.095219 2.179739 2.858609 8 H 2.179739 1.095219 2.197255 3.290441 3.362236 9 H 2.164905 1.096291 2.198164 3.281051 3.878894 10 H 1.092179 2.204741 3.506831 3.694042 3.339778 11 H 3.694042 3.506831 2.204742 1.092179 2.175467 12 H 3.424527 3.960424 3.426255 2.262814 1.086810 13 H 2.262815 3.426256 3.960423 3.424526 2.141983 14 H 3.281055 2.198164 1.096291 2.164904 3.451295 15 C 3.577204 4.339553 3.906827 2.611723 2.950573 16 C 2.629563 3.010997 2.585287 1.710354 2.583544 17 C 1.710343 2.585283 3.011004 2.629570 2.954959 18 C 2.611717 3.906826 4.339557 3.577205 3.433220 19 O 3.447092 4.623518 4.623519 3.447093 3.267184 20 H 3.434491 3.438897 2.815677 2.295346 3.506382 21 H 2.295337 2.815678 3.438913 3.434503 3.957330 22 O 3.193780 4.608210 5.309455 4.673945 4.332052 23 O 4.673945 5.309451 4.608210 3.193787 3.572360 6 7 8 9 10 6 C 0.000000 7 H 3.362232 0.000000 8 H 2.858611 2.334595 0.000000 9 H 3.451295 2.923115 1.758349 0.000000 10 H 2.175467 4.191126 2.528696 2.520804 0.000000 11 H 3.339778 2.528702 4.191130 4.186972 4.785085 12 H 2.141983 3.559014 4.312025 4.954327 4.286958 13 H 1.086810 4.312020 3.559016 4.314594 2.495971 14 H 3.878895 1.758349 2.923113 2.335653 4.186976 15 C 3.433228 4.758391 5.291739 4.748661 4.378979 16 C 2.954960 3.570596 4.040767 3.318699 3.547826 17 C 2.583536 4.040771 3.570588 2.726442 2.291733 18 C 2.950563 5.291739 4.758387 4.145741 2.861620 19 O 3.267185 5.492953 5.492953 5.030541 3.960616 20 H 3.957328 3.798496 4.503754 3.486579 4.311921 21 H 3.506377 4.503768 3.798492 2.509655 2.567372 22 O 3.572344 6.231798 5.328087 4.767319 3.024617 23 O 4.332064 5.328093 6.231800 5.760099 5.528155 11 12 13 14 15 11 H 0.000000 12 H 2.495973 0.000000 13 H 4.286958 2.538750 0.000000 14 H 2.520802 4.314593 4.954327 0.000000 15 C 2.861622 3.305274 4.093142 4.145741 0.000000 16 C 2.291742 3.350152 3.887817 2.726448 1.518590 17 C 3.547832 3.887816 3.350142 3.318714 2.413638 18 C 4.378977 4.093132 3.305260 4.748673 2.296004 19 O 3.960612 3.611312 3.611313 5.030545 1.395785 20 H 2.567383 4.242907 4.936552 2.509654 2.172419 21 H 4.311932 4.936554 4.242897 3.486605 3.236959 22 O 5.528151 4.945681 3.619314 5.760112 3.422195 23 O 3.024619 3.619337 4.945698 4.767314 1.198885 16 17 18 19 20 16 C 0.000000 17 C 1.532894 0.000000 18 C 2.413638 1.518592 0.000000 19 O 2.376102 2.376103 1.395784 0.000000 20 H 1.093062 2.244856 3.236964 3.212430 0.000000 21 H 2.244855 1.093063 2.172419 3.212427 2.508061 22 O 3.591620 2.457719 1.198885 2.265949 4.368143 23 O 2.457719 3.591620 3.422195 2.265949 2.803150 21 22 23 21 H 0.000000 22 O 2.803151 0.000000 23 O 4.368137 4.474771 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2662506 0.8882366 0.6646566 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.6540603212 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.64D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000274 0.000000 0.000213 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.743073092 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-01 8.99D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.54D-02 3.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.56D-07 7.29D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.70D-10 2.61D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.29D-13 8.66D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.43D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021307165 0.005987334 -0.018346274 2 6 -0.003308547 0.000180535 -0.000289126 3 6 -0.003308698 -0.000180670 -0.000289175 4 6 -0.021308304 -0.005987707 -0.018347369 5 6 -0.002255111 -0.001007601 -0.003172329 6 6 -0.002255051 0.001007560 -0.003172132 7 1 -0.001214496 0.000263761 0.001269771 8 1 -0.001214445 -0.000263768 0.001269735 9 1 0.000952589 0.000020799 0.000001087 10 1 -0.001041024 0.000474130 -0.001047224 11 1 -0.001041078 -0.000474160 -0.001047288 12 1 0.003004226 0.000360419 0.000218719 13 1 0.003004219 -0.000360418 0.000218737 14 1 0.000952609 -0.000020828 0.000001082 15 6 0.005384464 0.000198517 0.005364095 16 6 0.021455087 0.005018154 0.021815598 17 6 0.021454169 -0.005017669 0.021814577 18 6 0.005384494 -0.000198514 0.005363895 19 8 -0.003192874 0.000000056 -0.009549303 20 1 0.000192239 -0.001071199 0.000919683 21 1 0.000192212 0.001071263 0.000919618 22 8 -0.000264733 0.001669213 -0.001958168 23 8 -0.000264781 -0.001669208 -0.001958208 ------------------------------------------------------------------- Cartesian Forces: Max 0.021815598 RMS 0.007514183 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 = 0.000005979 at pt 19 Maximum DWI gradient std dev = 0.003048405 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 3.84805 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176597 -1.297550 0.092033 2 6 0 2.466740 -0.776982 -0.595120 3 6 0 2.466744 0.776988 -0.595108 4 6 0 1.176601 1.297548 0.092050 5 6 0 0.998534 0.670336 1.449568 6 6 0 0.998533 -0.670353 1.449559 7 1 0 3.347849 1.169243 -0.076642 8 1 0 3.347846 -1.169249 -0.076664 9 1 0 2.502059 -1.167811 -1.618934 10 1 0 1.147800 -2.389176 0.122932 11 1 0 1.147800 2.389174 0.122960 12 1 0 0.761877 1.272641 2.322728 13 1 0 0.761875 -1.272669 2.322712 14 1 0 2.502067 1.167835 -1.618915 15 6 0 -1.395944 1.148097 -0.193599 16 6 0 -0.086341 0.769369 -0.869580 17 6 0 -0.086342 -0.769367 -0.869583 18 6 0 -1.395945 -1.148093 -0.193596 19 8 0 -1.995667 0.000002 0.324109 20 1 0 -0.000167 1.245922 -1.850180 21 1 0 -0.000177 -1.245916 -1.850185 22 8 0 -1.861525 -2.236518 -0.005192 23 8 0 -1.861525 2.236522 -0.005197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551657 0.000000 3 C 2.537784 1.553971 0.000000 4 C 2.595097 2.537782 1.551656 0.000000 5 C 2.397328 2.903637 2.519467 1.505975 0.000000 6 C 1.505975 2.519468 2.903636 2.397327 1.340689 7 H 3.290570 2.198400 1.094996 2.181568 2.845612 8 H 2.181568 1.094996 2.198400 3.290570 3.351525 9 H 2.168199 1.096444 2.198116 3.280595 3.880087 10 H 1.092443 2.203264 3.504253 3.686966 3.338091 11 H 3.686965 3.504252 2.203265 1.092443 2.176367 12 H 3.428392 3.952385 3.415554 2.269040 1.086824 13 H 2.269040 3.415554 3.952384 3.428391 2.143281 14 H 3.280599 2.198116 1.096444 2.168199 3.453072 15 C 3.561003 4.334452 3.901191 2.592666 2.943090 16 C 2.606121 2.997458 2.567807 1.672940 2.562266 17 C 1.672931 2.567804 2.997465 2.606127 2.937372 18 C 2.592661 3.901189 4.334456 3.561003 3.426397 19 O 3.435223 4.621879 4.621880 3.435223 3.268217 20 H 3.409723 3.428257 2.807268 2.271498 3.495288 21 H 2.271491 2.807270 3.428273 3.409734 3.944339 22 O 3.181400 4.605664 5.306895 4.661469 4.329672 23 O 4.661470 5.306892 4.605665 3.181405 3.570605 6 7 8 9 10 6 C 0.000000 7 H 3.351521 0.000000 8 H 2.845615 2.338492 0.000000 9 H 3.453072 2.925038 1.758964 0.000000 10 H 2.176366 4.188364 2.523541 2.521874 0.000000 11 H 3.338091 2.523547 4.188367 4.185732 4.778350 12 H 2.143281 3.529153 4.290354 4.951842 4.289165 13 H 1.086824 4.290349 3.529156 4.309966 2.496909 14 H 3.880088 1.758964 2.925036 2.335646 4.185737 15 C 3.426405 4.745282 5.280843 4.752835 4.368423 16 C 2.937373 3.547156 4.022511 3.318736 3.533354 17 C 2.562260 4.022515 3.547150 2.723987 2.265386 18 C 2.943080 5.280843 4.745278 4.150471 2.848002 19 O 3.268218 5.484605 5.484605 5.036739 3.953483 20 H 3.944337 3.789529 4.493061 3.484354 4.292428 21 H 3.495283 4.493075 3.789526 2.514113 2.553054 22 O 3.570589 6.224299 5.318056 4.773590 3.015918 23 O 4.329685 5.318061 6.224301 5.764937 5.519922 11 12 13 14 15 11 H 0.000000 12 H 2.496910 0.000000 13 H 4.289165 2.545310 0.000000 14 H 2.521871 4.309964 4.951842 0.000000 15 C 2.848002 3.317168 4.104645 4.150471 0.000000 16 C 2.265394 3.341196 3.883313 2.723992 1.521659 17 C 3.533359 3.883312 3.341187 3.318751 2.418404 18 C 4.368421 4.104636 3.317154 4.752846 2.296190 19 O 3.953478 3.635675 3.635677 5.036743 1.394923 20 H 2.553064 4.242002 4.933258 2.514112 2.168415 21 H 4.292438 4.933260 4.241993 3.484380 3.228581 22 O 5.519917 4.961416 3.637358 5.764951 3.421678 23 O 3.015919 3.637381 4.961432 4.773585 1.198720 16 17 18 19 20 16 C 0.000000 17 C 1.538735 0.000000 18 C 2.418404 1.521660 0.000000 19 O 2.379568 2.379569 1.394922 0.000000 20 H 1.093665 2.242852 3.228587 3.203414 0.000000 21 H 2.242851 1.093665 2.168414 3.203411 2.491838 22 O 3.596360 2.459874 1.198720 2.264609 4.358443 23 O 2.459873 3.596360 3.421678 2.264610 2.801768 21 22 23 21 H 0.000000 22 O 2.801769 0.000000 23 O 4.358436 4.473040 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2702902 0.8918080 0.6660904 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.9788491961 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.52D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000305 0.000000 0.000226 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.747856376 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-01 8.93D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.48D-02 3.29D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-04 1.68D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.36D-07 6.15D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.46D-10 2.43D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.02D-13 8.16D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.10D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017309106 0.004477073 -0.014725589 2 6 -0.003543160 0.000122030 -0.000206288 3 6 -0.003543371 -0.000122183 -0.000206352 4 6 -0.017310251 -0.004477508 -0.014726646 5 6 -0.001892240 -0.000612466 -0.003531445 6 6 -0.001892130 0.000612427 -0.003531196 7 1 -0.001146302 0.000193278 0.001147098 8 1 -0.001146238 -0.000193279 0.001147058 9 1 0.000834557 -0.000007761 0.000034431 10 1 -0.000973452 0.000366558 -0.000942260 11 1 -0.000973510 -0.000366594 -0.000942326 12 1 0.002793228 0.000283662 0.000066696 13 1 0.002793230 -0.000283655 0.000066725 14 1 0.000834579 0.000007731 0.000034426 15 6 0.005280389 0.000075598 0.005335305 16 6 0.017332388 0.003311664 0.018706505 17 6 0.017331532 -0.003311161 0.018705526 18 6 0.005280375 -0.000075565 0.005335056 19 8 -0.003375533 0.000000059 -0.009638604 20 1 0.000274739 -0.000950220 0.000888021 21 1 0.000274710 0.000950291 0.000887948 22 8 0.000037815 0.001647146 -0.001952025 23 8 0.000037749 -0.001647125 -0.001952065 ------------------------------------------------------------------- Cartesian Forces: Max 0.018706505 RMS 0.006271304 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 = 0.000006282 at pt 19 Maximum DWI gradient std dev = 0.003900548 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27479 NET REACTION COORDINATE UP TO THIS POINT = 4.12283 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163662 -1.294409 0.081103 2 6 0 2.463656 -0.776898 -0.595229 3 6 0 2.463660 0.776905 -0.595216 4 6 0 1.163665 1.294407 0.081120 5 6 0 0.997186 0.669849 1.446389 6 6 0 0.997185 -0.669867 1.446380 7 1 0 3.337165 1.170821 -0.065706 8 1 0 3.337162 -1.170827 -0.065728 9 1 0 2.509721 -1.168113 -1.618620 10 1 0 1.138565 -2.386250 0.114194 11 1 0 1.138564 2.386248 0.114221 12 1 0 0.788426 1.275887 2.324088 13 1 0 0.788425 -1.275916 2.324072 14 1 0 2.509730 1.168135 -1.618601 15 6 0 -1.391591 1.148097 -0.189153 16 6 0 -0.073463 0.771497 -0.855077 17 6 0 -0.073465 -0.771494 -0.855080 18 6 0 -1.391591 -1.148093 -0.189151 19 8 0 -1.997909 0.000002 0.317961 20 1 0 0.002643 1.237296 -1.842197 21 1 0 0.002633 -1.237289 -1.842203 22 8 0 -1.861379 -2.235498 -0.006414 23 8 0 -1.861380 2.235502 -0.006419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554101 0.000000 3 C 2.537271 1.553803 0.000000 4 C 2.588817 2.537269 1.554100 0.000000 5 C 2.397922 2.900313 2.515981 1.510546 0.000000 6 C 1.510546 2.515981 2.900313 2.397921 1.339716 7 H 3.289837 2.199323 1.094789 2.181957 2.830708 8 H 2.181956 1.094789 2.199323 3.289838 3.339173 9 H 2.171840 1.096586 2.198311 3.281004 3.880741 10 H 1.092630 2.202081 3.502098 3.680892 3.336836 11 H 3.680892 3.502097 2.202082 1.092630 2.177311 12 H 3.431939 3.942428 3.402607 2.274215 1.086839 13 H 2.274215 3.402608 3.942427 3.431939 2.144740 14 H 3.281009 2.198311 1.096586 2.171840 3.454018 15 C 3.545164 4.328214 3.894307 2.573671 2.934275 16 C 2.583579 2.983626 2.550402 1.637188 2.540347 17 C 1.637181 2.550399 2.983634 2.583584 2.918993 18 C 2.573668 3.894306 4.328217 3.545164 3.418503 19 O 3.424490 4.619854 4.619855 3.424489 3.269960 20 H 3.384757 3.415918 2.797056 2.247305 3.482227 21 H 2.247300 2.797059 3.415933 3.384767 3.929522 22 O 3.169256 4.602190 5.303511 4.649601 4.327017 23 O 4.649603 5.303507 4.602190 3.169261 3.568377 6 7 8 9 10 6 C 0.000000 7 H 3.339168 0.000000 8 H 2.830711 2.341648 0.000000 9 H 3.454018 2.926912 1.759585 0.000000 10 H 2.177310 4.185566 2.518622 2.523207 0.000000 11 H 3.336836 2.518627 4.185570 4.185246 4.772498 12 H 2.144740 3.495458 4.265406 4.947822 4.291559 13 H 1.086839 4.265400 3.495461 4.303407 2.497799 14 H 3.880742 1.759585 2.926910 2.336248 4.185251 15 C 3.418510 4.730421 5.268182 4.756936 4.357214 16 C 2.918993 3.523485 4.003506 3.319326 3.518503 17 C 2.540342 4.003511 3.523481 2.722710 2.239630 18 C 2.934266 5.268182 4.730418 4.155000 2.833150 19 O 3.269961 5.475493 5.475494 5.043170 3.946287 20 H 3.929520 3.778806 4.480392 3.481583 4.271752 21 H 3.482223 4.480406 3.778804 2.517988 2.537310 22 O 3.568362 6.215416 5.306776 4.779649 3.006150 23 O 4.327030 5.306781 6.215419 5.769775 5.511334 11 12 13 14 15 11 H 0.000000 12 H 2.497801 0.000000 13 H 4.291559 2.551803 0.000000 14 H 2.523205 4.303405 4.947823 0.000000 15 C 2.833150 3.329443 4.116383 4.155000 0.000000 16 C 2.239635 3.332319 3.878368 2.722715 1.524054 17 C 3.518507 3.878368 3.332312 3.319341 2.421930 18 C 4.357211 4.116373 3.329430 4.756947 2.296190 19 O 3.946282 3.662799 3.662800 5.043175 1.393882 20 H 2.537317 4.239915 4.928639 2.517987 2.164347 21 H 4.271762 4.928641 4.239906 3.481608 3.219704 22 O 5.511329 4.978207 3.656970 5.769789 3.420937 23 O 3.006151 3.656993 4.978224 4.779644 1.198559 16 17 18 19 20 16 C 0.000000 17 C 1.542992 0.000000 18 C 2.421930 1.524055 0.000000 19 O 2.382165 2.382166 1.393881 0.000000 20 H 1.094151 2.239516 3.219710 3.193647 0.000000 21 H 2.239515 1.094151 2.164347 3.193644 2.474584 22 O 3.599847 2.461743 1.198559 2.263034 4.347985 23 O 2.461742 3.599846 3.420937 2.263034 2.800192 21 22 23 21 H 0.000000 22 O 2.800194 0.000000 23 O 4.347979 4.471000 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2746567 0.8956329 0.6675963 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.4312510063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000342 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.751714285 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-01 8.84D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.44D-02 3.28D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.83D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.17D-07 5.73D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.26D-10 2.30D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.81D-13 7.57D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012399495 0.002666947 -0.010399036 2 6 -0.003531422 0.000041302 -0.000065718 3 6 -0.003531684 -0.000041472 -0.000065794 4 6 -0.012400485 -0.002667379 -0.010399915 5 6 -0.001298090 -0.000259563 -0.003536516 6 6 -0.001297926 0.000259524 -0.003536232 7 1 -0.000994832 0.000100311 0.000948588 8 1 -0.000994759 -0.000100308 0.000948550 9 1 0.000660717 -0.000034069 0.000069631 10 1 -0.000827103 0.000228654 -0.000764677 11 1 -0.000827158 -0.000228690 -0.000764738 12 1 0.002444651 0.000164062 -0.000079942 13 1 0.002444664 -0.000164047 -0.000079903 14 1 0.000660737 0.000034038 0.000069627 15 6 0.004774308 -0.000059277 0.004964666 16 6 0.012253479 0.001564410 0.014595134 17 6 0.012252837 -0.001563961 0.014594335 18 6 0.004774261 0.000059343 0.004964383 19 8 -0.003511211 0.000000059 -0.009361263 20 1 0.000258589 -0.000787375 0.000770938 21 1 0.000258564 0.000787448 0.000770870 22 8 0.000415721 0.001506211 -0.001821479 23 8 0.000415638 -0.001506167 -0.001821510 ------------------------------------------------------------------- Cartesian Forces: Max 0.014595134 RMS 0.004741092 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 = 0.000006242 at pt 28 Maximum DWI gradient std dev = 0.005693355 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27468 NET REACTION COORDINATE UP TO THIS POINT = 4.39751 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151835 -1.292283 0.071288 2 6 0 2.459581 -0.776887 -0.595173 3 6 0 2.459584 0.776893 -0.595161 4 6 0 1.151836 1.292280 0.071303 5 6 0 0.996221 0.669526 1.442204 6 6 0 0.996220 -0.669544 1.442196 7 1 0 3.325254 1.171603 -0.053890 8 1 0 3.325252 -1.171609 -0.053913 9 1 0 2.517474 -1.168868 -1.617801 10 1 0 1.128466 -2.384239 0.105152 11 1 0 1.128465 2.384236 0.105178 12 1 0 0.819209 1.278785 2.324665 13 1 0 0.819208 -1.278813 2.324650 14 1 0 2.517483 1.168890 -1.617782 15 6 0 -1.386454 1.147920 -0.183685 16 6 0 -0.061949 0.772517 -0.840292 17 6 0 -0.061952 -0.772514 -0.840295 18 6 0 -1.386454 -1.147916 -0.183683 19 8 0 -2.001186 0.000002 0.309847 20 1 0 0.005501 1.227915 -1.833272 21 1 0 0.005491 -1.227906 -1.833278 22 8 0 -1.860799 -2.234291 -0.007915 23 8 0 -1.860799 2.234295 -0.007920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555637 0.000000 3 C 2.536898 1.553780 0.000000 4 C 2.584563 2.536896 1.555636 0.000000 5 C 2.398399 2.895590 2.510740 1.513739 0.000000 6 C 1.513739 2.510741 2.895589 2.398399 1.339070 7 H 3.287880 2.199770 1.094602 2.180363 2.813321 8 H 2.180362 1.094602 2.199770 3.287882 3.324535 9 H 2.175598 1.096708 2.198893 3.282574 3.880404 10 H 1.092731 2.201341 3.500724 3.676749 3.336267 11 H 3.676749 3.500723 2.201342 1.092731 2.178384 12 H 3.434929 3.929640 3.386460 2.277820 1.086861 13 H 2.277819 3.386462 3.929639 3.434928 2.146176 14 H 3.282579 2.198893 1.096708 2.175598 3.453566 15 C 3.530228 4.320439 3.885741 2.555147 2.923955 16 C 2.562743 2.969655 2.533425 1.604505 2.517959 17 C 1.604501 2.533423 2.969663 2.562747 2.899830 18 C 2.555145 3.885740 4.320442 3.530226 3.409361 19 O 3.415911 4.617474 4.617474 3.415909 3.273368 20 H 3.360480 3.402150 2.785474 2.223878 3.467284 21 H 2.223875 2.785477 3.402165 3.360488 3.912873 22 O 3.157469 4.597236 5.298849 4.638852 4.324067 23 O 4.638856 5.298846 4.597237 3.157473 3.565658 6 7 8 9 10 6 C 0.000000 7 H 3.324529 0.000000 8 H 2.813325 2.343212 0.000000 9 H 3.453566 2.928503 1.760187 0.000000 10 H 2.178383 4.182724 2.514287 2.524883 0.000000 11 H 3.336267 2.514292 4.182728 4.185995 4.768474 12 H 2.146176 3.456773 4.235837 4.941473 4.294138 13 H 1.086861 4.235831 3.456778 4.294079 2.498755 14 H 3.880405 1.760187 2.928501 2.337759 4.186000 15 C 3.409369 4.713555 5.253306 4.760762 4.345618 16 C 2.899830 3.500121 3.983861 3.320681 3.503721 17 C 2.517955 3.983866 3.500118 2.723059 2.215541 18 C 2.923946 5.253305 4.713553 4.159061 2.817222 19 O 3.273370 5.465887 5.465888 5.049789 3.939698 20 H 3.912871 3.766979 4.465935 3.478650 4.250433 21 H 3.467281 4.465948 3.766978 2.521899 2.521049 22 O 3.565643 6.204625 5.294009 4.784990 2.995158 23 O 4.324081 5.294013 6.204629 5.774297 5.502667 11 12 13 14 15 11 H 0.000000 12 H 2.498757 0.000000 13 H 4.294138 2.557598 0.000000 14 H 2.524881 4.294078 4.941474 0.000000 15 C 2.817221 3.342737 4.128646 4.159062 0.000000 16 C 2.215544 3.324109 3.873145 2.723063 1.525245 17 C 3.503724 3.873144 3.324103 3.320696 2.423533 18 C 4.345613 4.128636 3.342725 4.760773 2.295837 19 O 3.939692 3.694510 3.694512 5.049794 1.392546 20 H 2.521054 4.237115 4.922816 2.521898 2.159878 21 H 4.250441 4.922817 4.237109 3.478674 3.209863 22 O 5.502661 4.996506 3.679162 5.774311 3.419832 23 O 2.995157 3.679184 4.996523 4.784986 1.198377 16 17 18 19 20 16 C 0.000000 17 C 1.545032 0.000000 18 C 2.423534 1.525246 0.000000 19 O 2.383325 2.383325 1.392546 0.000000 20 H 1.094507 2.234338 3.209869 3.182376 0.000000 21 H 2.234338 1.094507 2.159878 3.182373 2.455821 22 O 3.601334 2.462823 1.198377 2.261139 4.336112 23 O 2.462823 3.601333 3.419832 2.261139 2.797818 21 22 23 21 H 0.000000 22 O 2.797820 0.000000 23 O 4.336105 4.468586 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794076 0.8997531 0.6691645 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.0234365357 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000388 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754474716 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-01 8.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.41D-02 3.24D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-04 1.60D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D-07 5.92D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.08D-10 2.31D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.63D-13 6.92D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.62D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007016951 0.000782938 -0.005748184 2 6 -0.003104207 -0.000054912 0.000116639 3 6 -0.003104483 0.000054733 0.000116559 4 6 -0.007017614 -0.000783278 -0.005748749 5 6 -0.000400852 0.000036401 -0.002966881 6 6 -0.000400644 -0.000036441 -0.002966607 7 1 -0.000736008 -0.000001467 0.000656986 8 1 -0.000735938 0.000001472 0.000656960 9 1 0.000425667 -0.000047253 0.000097099 10 1 -0.000585752 0.000078318 -0.000506479 11 1 -0.000585792 -0.000078346 -0.000506523 12 1 0.001916149 -0.000003371 -0.000208264 13 1 0.001916175 0.000003391 -0.000208223 14 1 0.000425679 0.000047225 0.000097097 15 6 0.003661693 -0.000193963 0.004072948 16 6 0.006670315 0.000106307 0.009652152 17 6 0.006670026 -0.000105996 0.009651671 18 6 0.003661645 0.000194054 0.004072670 19 8 -0.003630503 0.000000054 -0.008506540 20 1 0.000131808 -0.000571616 0.000567616 21 1 0.000131798 0.000571680 0.000567568 22 8 0.000853941 0.001165521 -0.001479753 23 8 0.000853848 -0.001165449 -0.001479762 ------------------------------------------------------------------- Cartesian Forces: Max 0.009652152 RMS 0.003057013 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 = 0.000005356 at pt 28 Maximum DWI gradient std dev = 0.009846604 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27429 NET REACTION COORDINATE UP TO THIS POINT = 4.67180 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142307 -1.292144 0.063715 2 6 0 2.454131 -0.777047 -0.594738 3 6 0 2.454133 0.777053 -0.594726 4 6 0 1.142307 1.292141 0.063730 5 6 0 0.996854 0.669395 1.436961 6 6 0 0.996854 -0.669413 1.436953 7 1 0 3.312776 1.170788 -0.041997 8 1 0 3.312775 -1.170794 -0.042020 9 1 0 2.524281 -1.170162 -1.616249 10 1 0 1.118298 -2.384124 0.096919 11 1 0 1.118296 2.384120 0.096944 12 1 0 0.855998 1.280395 2.324739 13 1 0 0.855997 -1.280423 2.324724 14 1 0 2.524290 1.170184 -1.616231 15 6 0 -1.380802 1.147370 -0.176981 16 6 0 -0.053347 0.772081 -0.825577 17 6 0 -0.053350 -0.772077 -0.825582 18 6 0 -1.380803 -1.147366 -0.176980 19 8 0 -2.007132 0.000002 0.297906 20 1 0 0.006283 1.217908 -1.823637 21 1 0 0.006273 -1.217898 -1.823644 22 8 0 -1.859125 -2.233041 -0.009665 23 8 0 -1.859126 2.233045 -0.009669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555560 0.000000 3 C 2.536929 1.554100 0.000000 4 C 2.584285 2.536927 1.555560 0.000000 5 C 2.398874 2.888538 2.502600 1.514838 0.000000 6 C 1.514838 2.502601 2.888537 2.398873 1.338808 7 H 3.284531 2.199285 1.094442 2.176428 2.793243 8 H 2.176428 1.094442 2.199285 3.284533 3.307139 9 H 2.178765 1.096789 2.200018 3.285593 3.878028 10 H 1.092748 2.201257 3.500838 3.676493 3.336831 11 H 3.676493 3.500837 2.201257 1.092748 2.179605 12 H 3.436882 3.912856 3.366105 2.279095 1.086881 13 H 2.279094 3.366107 3.912855 3.436882 2.147034 14 H 3.285598 2.200018 1.096789 2.178765 3.450482 15 C 3.517846 4.310987 3.875354 2.538696 2.913162 16 C 2.545870 2.956438 2.518089 1.578264 2.496507 17 C 1.578263 2.518089 2.956445 2.545872 2.880949 18 C 2.538696 3.875354 4.310990 3.517843 3.399805 19 O 3.412250 4.615569 4.615570 3.412246 3.281685 20 H 3.339612 3.388509 2.774265 2.204135 3.451607 21 H 2.204135 2.774268 3.388523 3.339618 3.895468 22 O 3.146310 4.589815 5.292179 4.630431 4.321282 23 O 4.630436 5.292177 4.589816 3.146313 3.562914 6 7 8 9 10 6 C 0.000000 7 H 3.307133 0.000000 8 H 2.793248 2.341582 0.000000 9 H 3.450483 2.929171 1.760659 0.000000 10 H 2.179604 4.180003 2.511415 2.526942 0.000000 11 H 3.336831 2.511418 4.180007 4.188645 4.768244 12 H 2.147034 3.413094 4.200670 4.931510 4.296590 13 H 1.086881 4.200663 3.413100 4.280958 2.500015 14 H 3.878029 1.760659 2.929167 2.340346 4.188651 15 C 3.399813 4.695576 5.236579 4.763625 4.334970 16 C 2.880950 3.479044 3.964782 3.322896 3.490756 17 C 2.496504 3.964786 3.479043 2.725401 2.196010 18 C 2.913154 5.236577 4.695576 4.161934 2.801802 19 O 3.281687 5.457810 5.457813 5.056380 3.936085 20 H 3.895466 3.756242 4.451172 3.476521 4.230808 21 H 3.451606 4.451185 3.756242 2.526986 2.507038 22 O 3.562899 6.191579 5.279959 4.788014 2.983158 23 O 4.321296 5.279962 6.191585 5.777298 5.494967 11 12 13 14 15 11 H 0.000000 12 H 2.500016 0.000000 13 H 4.296590 2.560819 0.000000 14 H 2.526940 4.280956 4.931511 0.000000 15 C 2.801799 3.358507 4.141978 4.161935 0.000000 16 C 2.196011 3.318099 3.868343 2.725405 1.524354 17 C 3.490758 3.868342 3.318095 3.322910 2.422207 18 C 4.334965 4.141967 3.358497 4.763636 2.294736 19 O 3.936077 3.734296 3.734299 5.056385 1.390777 20 H 2.507041 4.234966 4.916561 2.526985 2.154172 21 H 4.230814 4.916562 4.234962 3.476545 3.198433 22 O 5.494960 5.016529 3.705232 5.777311 3.418182 23 O 2.983158 3.705253 5.016547 4.788011 1.198114 16 17 18 19 20 16 C 0.000000 17 C 1.544158 0.000000 18 C 2.422208 1.524355 0.000000 19 O 2.382351 2.382351 1.390776 0.000000 20 H 1.094733 2.227040 3.198438 3.168293 0.000000 21 H 2.227040 1.094733 2.154172 3.168290 2.435806 22 O 3.599626 2.461902 1.198114 2.258979 4.321955 23 O 2.461902 3.599625 3.418181 2.258979 2.792979 21 22 23 21 H 0.000000 22 O 2.792982 0.000000 23 O 4.321947 4.466086 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843446 0.9039706 0.6706261 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.6708063367 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.02D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\Part3\ts-endo-berny-631g 2 irc.chk" B after Tr= 0.000436 0.000000 0.000317 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy.