Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10006322/Gau-25210.inp" -scrdir="/home/scan-user-1/run/10006322/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25211. 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: ES64L-G09RevD.01 24-Apr-2013 2-Dec-2015 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.945453.cx1b/rwf -------------------------------------------------------------------- # irc=(maxpoints=50,calcall) b3lyp/6-31g(d) geom=connectivity genchk -------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=50,44=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=-5,140=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=3,42=50,44=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=-5,140=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=3,42=50,44=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 0.70132 2.33303 0.70176 C -0.09994 1.41047 1.36724 C -0.09994 1.41047 -1.36724 C 0.70132 2.33303 -0.70176 H 1.47916 2.87024 1.23978 H 1.47916 2.87024 -1.23978 C -1.44416 1.03487 0.77919 H -1.79201 0.08014 1.18327 H -2.16144 1.78348 1.14052 C -1.44416 1.03487 -0.77919 H -1.79201 0.08014 -1.18327 H -2.16144 1.78348 -1.14052 H 0.0042 1.2844 -2.44234 H 0.0042 1.2844 2.44234 C 1.11316 -0.41384 -0.69893 H 1.93403 -0.12686 -1.33962 C 1.11316 -0.41384 0.69893 H 1.93403 -0.12686 1.33962 C 0.19385 -1.48636 1.1386 C 0.19385 -1.48636 -1.1386 O -0.07726 -1.87706 -2.24268 O -0.07726 -1.87706 2.24268 O -0.40782 -2.03599 0. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= 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 0.701324 2.333029 0.701756 2 6 0 -0.099942 1.410471 1.367242 3 6 0 -0.099942 1.410471 -1.367242 4 6 0 0.701324 2.333029 -0.701756 5 1 0 1.479160 2.870237 1.239779 6 1 0 1.479160 2.870237 -1.239779 7 6 0 -1.444162 1.034874 0.779189 8 1 0 -1.792006 0.080143 1.183265 9 1 0 -2.161436 1.783479 1.140521 10 6 0 -1.444162 1.034874 -0.779189 11 1 0 -1.792006 0.080143 -1.183265 12 1 0 -2.161436 1.783479 -1.140521 13 1 0 0.004195 1.284397 -2.442336 14 1 0 0.004195 1.284397 2.442336 15 6 0 1.113163 -0.413839 -0.698932 16 1 0 1.934030 -0.126856 -1.339622 17 6 0 1.113163 -0.413839 0.698932 18 1 0 1.934030 -0.126856 1.339622 19 6 0 0.193849 -1.486356 1.138595 20 6 0 0.193849 -1.486356 -1.138595 21 8 0 -0.077258 -1.877065 -2.242679 22 8 0 -0.077258 -1.877065 2.242679 23 8 0 -0.407818 -2.035989 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391406 0.000000 3 C 2.402892 2.734483 0.000000 4 C 1.403512 2.402892 1.391406 0.000000 5 H 1.087699 2.154235 3.379502 2.159439 0.000000 6 H 2.159439 3.379502 2.154235 1.087699 2.479557 7 C 2.508846 1.514531 2.560306 2.912304 3.482314 8 H 3.394707 2.160254 3.337355 3.852985 4.299807 9 H 2.947866 2.107200 3.267685 3.448389 3.800636 10 C 2.912304 2.560306 1.514531 2.508846 3.998824 11 H 3.852985 3.337355 2.160254 3.394707 4.935209 12 H 3.448389 3.267685 2.107200 2.947866 4.483392 13 H 3.386876 3.813085 1.087459 2.148310 4.271811 14 H 2.148310 1.087459 3.813085 3.386876 2.477206 15 C 3.110758 3.011445 2.290496 2.777571 3.831149 16 H 3.426050 3.718538 2.549741 2.824441 3.980299 17 C 2.777571 2.290496 3.011445 3.110758 3.348376 18 H 2.824441 2.549741 3.718538 3.426050 3.033058 19 C 3.877635 2.920650 3.841502 4.269909 4.543365 20 C 4.269909 3.841502 2.920650 3.877635 5.127240 21 O 5.196227 4.882615 3.402175 4.550332 6.089895 22 O 4.550332 3.402175 4.882615 5.196227 5.095598 23 O 4.561904 3.720513 3.720513 4.561904 5.400813 6 7 8 9 10 6 H 0.000000 7 C 3.998824 0.000000 8 H 4.935209 1.093519 0.000000 9 H 4.483392 1.097931 1.743462 0.000000 10 C 3.482314 1.558379 2.209917 2.181784 0.000000 11 H 4.299807 2.209917 2.366531 2.904792 1.093519 12 H 3.800636 2.181784 2.904792 2.281042 1.097931 13 H 2.477206 3.540935 4.221558 4.216148 2.219472 14 H 4.271811 2.219472 2.502364 2.575609 3.540935 15 C 3.348376 3.289912 3.496669 4.351413 2.940259 16 H 3.033058 4.153451 4.504571 5.154933 3.616059 17 C 3.831149 2.940259 2.986404 3.968149 3.289912 18 H 3.980299 3.616059 3.735056 4.523479 4.153451 19 C 5.127240 3.028011 2.529730 4.029788 3.566171 20 C 4.543365 3.566171 3.433450 4.629639 3.028011 21 O 5.095598 4.413559 4.302106 5.402723 3.534065 22 O 6.089895 3.534065 2.809516 4.354094 4.413559 23 O 5.400813 3.333368 2.791793 4.354802 3.333368 11 12 13 14 15 11 H 0.000000 12 H 1.743462 0.000000 13 H 2.502364 2.575609 0.000000 14 H 4.221558 4.216148 4.884671 0.000000 15 C 2.986404 3.968149 2.674560 3.739168 0.000000 16 H 3.735056 4.523479 2.632845 4.474271 1.080123 17 C 3.496669 4.351413 3.739168 2.674560 1.397863 18 H 4.504571 5.154933 4.474271 2.632845 2.216277 19 C 3.433450 4.629639 4.531678 3.068025 2.317744 20 C 2.529730 4.029788 3.068025 4.531678 1.479438 21 O 2.809516 4.354094 3.168807 5.652507 2.437476 22 O 4.302106 5.402723 5.652507 3.168807 3.494453 23 O 2.791793 4.354802 4.142429 4.142429 2.330935 16 17 18 19 20 16 H 0.000000 17 C 2.216277 0.000000 18 H 2.679244 1.080123 0.000000 19 C 3.319342 1.479438 2.217404 0.000000 20 C 2.217404 2.317744 3.319342 2.277191 0.000000 21 O 2.814964 3.494453 4.465578 3.414552 1.202145 22 O 4.465578 2.437476 2.814964 1.202145 3.414552 23 O 3.305091 2.330935 3.305091 1.400178 1.400178 21 22 23 21 O 0.000000 22 O 4.485357 0.000000 23 O 2.272473 2.272473 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1958938 0.8576260 0.6606049 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 814.1652095896 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= 7.72D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.679310956 A.U. after 16 cycles NFock= 16 Conv=0.27D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.00D-01 1.37D-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= 1.73D-02 3.87D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-07 6.67D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-10 2.68D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.14D-13 6.92D-08. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.85D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 402 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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81606 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62133 -0.61582 -0.57097 Alpha occ. eigenvalues -- -0.53391 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24217 Alpha virt. eigenvalues -- -0.07840 -0.05187 0.03437 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17168 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21437 0.22503 0.24408 Alpha virt. eigenvalues -- 0.27108 0.27932 0.32354 0.32747 0.39010 Alpha virt. eigenvalues -- 0.40195 0.42382 0.44883 0.45760 0.46692 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52322 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58960 0.60041 0.60797 Alpha virt. eigenvalues -- 0.61604 0.63703 0.64179 0.64839 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73254 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83833 0.84026 0.85383 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89330 0.91080 0.93355 Alpha virt. eigenvalues -- 0.94485 0.97564 0.98516 0.99970 1.00645 Alpha virt. eigenvalues -- 1.03240 1.07038 1.07685 1.10061 1.10349 Alpha virt. eigenvalues -- 1.13319 1.16466 1.17527 1.21532 1.22878 Alpha virt. eigenvalues -- 1.24037 1.27619 1.33207 1.35506 1.38808 Alpha virt. eigenvalues -- 1.38850 1.39701 1.43768 1.47162 1.47351 Alpha virt. eigenvalues -- 1.48138 1.50627 1.51627 1.60112 1.62368 Alpha virt. eigenvalues -- 1.68557 1.70751 1.71616 1.73488 1.76209 Alpha virt. eigenvalues -- 1.77182 1.78513 1.80425 1.80957 1.83288 Alpha virt. eigenvalues -- 1.84633 1.85161 1.85175 1.87089 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95139 1.95990 1.98226 1.98761 Alpha virt. eigenvalues -- 2.04133 2.04612 2.06699 2.09128 2.09856 Alpha virt. eigenvalues -- 2.14605 2.15954 2.22483 2.22934 2.25724 Alpha virt. eigenvalues -- 2.25855 2.28491 2.29266 2.30831 2.36272 Alpha virt. eigenvalues -- 2.36519 2.40348 2.42318 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52767 2.55811 2.58304 2.62663 2.64353 Alpha virt. eigenvalues -- 2.65718 2.65993 2.67467 2.69510 2.70049 Alpha virt. eigenvalues -- 2.72313 2.81563 2.82334 2.90360 2.91249 Alpha virt. eigenvalues -- 2.99701 3.02484 3.09362 3.14508 3.23546 Alpha virt. eigenvalues -- 4.04689 4.11118 4.12091 4.20147 4.28982 Alpha virt. eigenvalues -- 4.29797 4.37616 4.39942 4.48847 4.55247 Alpha virt. eigenvalues -- 4.58705 4.73811 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899111 0.538838 -0.039105 0.514798 0.370491 -0.047980 2 C 0.538838 4.979779 -0.022518 -0.039105 -0.048884 0.005576 3 C -0.039105 -0.022518 4.979779 0.538838 0.005576 -0.048884 4 C 0.514798 -0.039105 0.538838 4.899111 -0.047980 0.370491 5 H 0.370491 -0.048884 0.005576 -0.047980 0.585933 -0.006810 6 H -0.047980 0.005576 -0.048884 0.370491 -0.006810 0.585933 7 C -0.031819 0.381305 -0.033537 -0.029365 0.005150 -0.000144 8 H 0.003526 -0.031108 0.001458 0.000809 -0.000168 0.000013 9 H -0.006107 -0.038412 0.001986 0.001710 -0.000045 -0.000004 10 C -0.029365 -0.033537 0.381305 -0.031819 -0.000144 0.005150 11 H 0.000809 0.001458 -0.031108 0.003526 0.000013 -0.000168 12 H 0.001710 0.001986 -0.038412 -0.006107 -0.000004 -0.000045 13 H 0.006560 0.000205 0.364986 -0.039223 -0.000125 -0.006820 14 H -0.039223 0.364986 0.000205 0.006560 -0.006820 -0.000125 15 C -0.028564 -0.016546 0.099057 -0.010269 -0.000162 0.000790 16 H -0.000017 0.000915 -0.010207 -0.004738 -0.000002 0.000776 17 C -0.010269 0.099057 -0.016546 -0.028564 0.000790 -0.000162 18 H -0.004738 -0.010207 0.000915 -0.000017 0.000776 -0.000002 19 C 0.000629 -0.001989 -0.000146 0.000411 -0.000021 0.000006 20 C 0.000411 -0.000146 -0.001989 0.000629 0.000006 -0.000021 21 O 0.000003 0.000013 -0.000622 0.000156 0.000000 -0.000001 22 O 0.000156 -0.000622 0.000013 0.000003 -0.000001 0.000000 23 O -0.000002 -0.001346 -0.001346 -0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.031819 0.003526 -0.006107 -0.029365 0.000809 0.001710 2 C 0.381305 -0.031108 -0.038412 -0.033537 0.001458 0.001986 3 C -0.033537 0.001458 0.001986 0.381305 -0.031108 -0.038412 4 C -0.029365 0.000809 0.001710 -0.031819 0.003526 -0.006107 5 H 0.005150 -0.000168 -0.000045 -0.000144 0.000013 -0.000004 6 H -0.000144 0.000013 -0.000004 0.005150 -0.000168 -0.000045 7 C 5.081272 0.360088 0.376819 0.321502 -0.026268 -0.032831 8 H 0.360088 0.544443 -0.035935 -0.026268 -0.008525 0.003827 9 H 0.376819 -0.035935 0.572294 -0.032831 0.003827 -0.012213 10 C 0.321502 -0.026268 -0.032831 5.081272 0.360088 0.376819 11 H -0.026268 -0.008525 0.003827 0.360088 0.544443 -0.035935 12 H -0.032831 0.003827 -0.012213 0.376819 -0.035935 0.572294 13 H 0.004806 -0.000129 -0.000103 -0.045514 -0.000899 -0.000809 14 H -0.045514 -0.000899 -0.000809 0.004806 -0.000129 -0.000103 15 C -0.009487 0.000913 0.000118 -0.004648 -0.008218 0.001865 16 H 0.000096 -0.000021 0.000005 0.000908 0.000148 -0.000035 17 C -0.004648 -0.008218 0.001865 -0.009487 0.000913 0.000118 18 H 0.000908 0.000148 -0.000035 0.000096 -0.000021 0.000005 19 C -0.004081 0.007962 0.000185 0.000600 -0.000192 -0.000058 20 C 0.000600 -0.000192 -0.000058 -0.004081 0.007962 0.000185 21 O 0.000024 -0.000013 -0.000001 -0.003708 0.004247 -0.000021 22 O -0.003708 0.004247 -0.000021 0.000024 -0.000013 -0.000001 23 O 0.001221 -0.000004 0.000040 0.001221 -0.000004 0.000040 13 14 15 16 17 18 1 C 0.006560 -0.039223 -0.028564 -0.000017 -0.010269 -0.004738 2 C 0.000205 0.364986 -0.016546 0.000915 0.099057 -0.010207 3 C 0.364986 0.000205 0.099057 -0.010207 -0.016546 0.000915 4 C -0.039223 0.006560 -0.010269 -0.004738 -0.028564 -0.000017 5 H -0.000125 -0.006820 -0.000162 -0.000002 0.000790 0.000776 6 H -0.006820 -0.000125 0.000790 0.000776 -0.000162 -0.000002 7 C 0.004806 -0.045514 -0.009487 0.000096 -0.004648 0.000908 8 H -0.000129 -0.000899 0.000913 -0.000021 -0.008218 0.000148 9 H -0.000103 -0.000809 0.000118 0.000005 0.001865 -0.000035 10 C -0.045514 0.004806 -0.004648 0.000908 -0.009487 0.000096 11 H -0.000899 -0.000129 -0.008218 0.000148 0.000913 -0.000021 12 H -0.000809 -0.000103 0.001865 -0.000035 0.000118 0.000005 13 H 0.562654 -0.000003 -0.011806 -0.000684 0.001323 -0.000033 14 H -0.000003 0.562654 0.001323 -0.000033 -0.011806 -0.000684 15 C -0.011806 0.001323 5.385468 0.365871 0.356858 -0.031305 16 H -0.000684 -0.000033 0.365871 0.528287 -0.031305 -0.002777 17 C 0.001323 -0.011806 0.356858 -0.031305 5.385468 0.365871 18 H -0.000033 -0.000684 -0.031305 -0.002777 0.365871 0.528287 19 C -0.000007 -0.000329 -0.029130 0.004091 0.327330 -0.029701 20 C -0.000329 -0.000007 0.327330 -0.029701 -0.029130 0.004091 21 O 0.002159 0.000000 -0.074049 0.000190 0.003832 -0.000034 22 O 0.000000 0.002159 0.003832 -0.000034 -0.074049 0.000190 23 O 0.000042 0.000042 -0.098227 0.002656 -0.098227 0.002656 19 20 21 22 23 1 C 0.000629 0.000411 0.000003 0.000156 -0.000002 2 C -0.001989 -0.000146 0.000013 -0.000622 -0.001346 3 C -0.000146 -0.001989 -0.000622 0.000013 -0.001346 4 C 0.000411 0.000629 0.000156 0.000003 -0.000002 5 H -0.000021 0.000006 0.000000 -0.000001 0.000000 6 H 0.000006 -0.000021 -0.000001 0.000000 0.000000 7 C -0.004081 0.000600 0.000024 -0.003708 0.001221 8 H 0.007962 -0.000192 -0.000013 0.004247 -0.000004 9 H 0.000185 -0.000058 -0.000001 -0.000021 0.000040 10 C 0.000600 -0.004081 -0.003708 0.000024 0.001221 11 H -0.000192 0.007962 0.004247 -0.000013 -0.000004 12 H -0.000058 0.000185 -0.000021 -0.000001 0.000040 13 H -0.000007 -0.000329 0.002159 0.000000 0.000042 14 H -0.000329 -0.000007 0.000000 0.002159 0.000042 15 C -0.029130 0.327330 -0.074049 0.003832 -0.098227 16 H 0.004091 -0.029701 0.000190 -0.000034 0.002656 17 C 0.327330 -0.029130 0.003832 -0.074049 -0.098227 18 H -0.029701 0.004091 -0.000034 0.000190 0.002656 19 C 4.324125 -0.024536 -0.000008 0.590940 0.209104 20 C -0.024536 4.324125 0.590940 -0.000008 0.209104 21 O -0.000008 0.590940 7.998495 -0.000030 -0.063853 22 O 0.590940 -0.000008 -0.000030 7.998495 -0.063853 23 O 0.209104 0.209104 -0.063853 -0.063853 8.376156 Mulliken charges: 1 1 C -0.099853 2 C -0.129698 3 C -0.129698 4 C -0.099853 5 H 0.142431 6 H 0.142431 7 C -0.312389 8 H 0.184046 9 H 0.167728 10 C -0.312389 11 H 0.184046 12 H 0.167728 13 H 0.163749 14 H 0.163749 15 C -0.221013 16 H 0.175610 17 C -0.221013 18 H 0.175610 19 C 0.624815 20 C 0.624815 21 O -0.457719 22 O -0.457719 23 O -0.475418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042579 2 C 0.034051 3 C 0.034051 4 C 0.042579 7 C 0.039385 10 C 0.039385 15 C -0.045403 17 C -0.045403 19 C 0.624815 20 C 0.624815 21 O -0.457719 22 O -0.457719 23 O -0.475418 APT charges: 1 1 C -0.405846 2 C -0.683053 3 C -0.683053 4 C -0.405846 5 H 0.628198 6 H 0.628198 7 C -0.897985 8 H 0.340581 9 H 0.603484 10 C -0.897985 11 H 0.340581 12 H 0.603484 13 H 0.509089 14 H 0.509089 15 C -0.585390 16 H 0.550635 17 C -0.585390 18 H 0.550635 19 C -0.354215 20 C -0.354215 21 O 0.386464 22 O 0.386464 23 O -0.183925 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.222352 2 C -0.173964 3 C -0.173964 4 C 0.222352 7 C 0.046081 10 C 0.046081 15 C -0.034755 17 C -0.034755 19 C -0.354215 20 C -0.354215 21 O 0.386464 22 O 0.386464 23 O -0.183925 Electronic spatial extent (au): = 1897.9720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6314 Y= 5.3049 Z= 0.0000 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4203 YY= -81.4272 ZZ= -81.7953 XY= -1.7990 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7940 YY= -4.2129 ZZ= -4.5810 XY= -1.7990 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8631 YYY= 0.6054 ZZZ= 0.0000 XYY= 10.7840 XXY= -0.2127 XXZ= 0.0000 XZZ= 4.0852 YZZ= 26.9243 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.8745 YYYY= -1249.9567 ZZZZ= -844.9367 XXXY= 4.2220 XXXZ= 0.0000 YYYX= 8.2128 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -253.6070 XXZZ= -189.1878 YYZZ= -374.7316 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9373 N-N= 8.141652095896D+02 E-N=-3.055683371030D+03 KE= 6.071045460158D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 134.565 7.542 224.841 0.000 0.000 242.564 Calling FoFJK, ICntrl= 100127 FMM=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 0.000009544 -0.000009087 -0.000062152 2 6 0.000000875 -0.000000286 0.000008374 3 6 0.000000875 -0.000000286 -0.000008374 4 6 0.000009544 -0.000009087 0.000062152 5 1 -0.000001907 0.000001442 0.000001991 6 1 -0.000001907 0.000001442 -0.000001991 7 6 0.000002535 0.000012905 0.000000970 8 1 0.000000533 -0.000000588 -0.000000302 9 1 -0.000002407 -0.000002708 0.000001196 10 6 0.000002535 0.000012905 -0.000000970 11 1 0.000000533 -0.000000588 0.000000302 12 1 -0.000002407 -0.000002708 -0.000001196 13 1 0.000001072 -0.000003129 -0.000002319 14 1 0.000001072 -0.000003129 0.000002319 15 6 0.000000689 -0.000003767 -0.000044139 16 1 -0.000002851 -0.000000788 -0.000001575 17 6 0.000000689 -0.000003767 0.000044139 18 1 -0.000002851 -0.000000788 0.000001575 19 6 -0.000007409 0.000002652 -0.000000184 20 6 -0.000007409 0.000002652 0.000000184 21 8 -0.000000328 0.000005368 0.000008065 22 8 -0.000000328 0.000005368 -0.000008065 23 8 -0.000000696 -0.000004030 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062152 RMS 0.000013685 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 0.2790 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 0.696655 2.399495 0.698610 2 6 0 -0.096666 1.458496 1.362347 3 6 0 -0.096666 1.458496 -1.362347 4 6 0 0.696655 2.399495 -0.698610 5 1 0 1.465154 2.946494 1.240293 6 1 0 1.465154 2.946494 -1.240293 7 6 0 -1.449087 1.099599 0.779027 8 1 0 -1.803972 0.147311 1.182813 9 1 0 -2.158283 1.854993 1.141915 10 6 0 -1.449087 1.099599 -0.779027 11 1 0 -1.803972 0.147311 -1.182813 12 1 0 -2.158283 1.854993 -1.141915 13 1 0 0.003619 1.339929 -2.438752 14 1 0 0.003619 1.339929 2.438752 15 6 0 1.094387 -0.332842 -0.703358 16 1 0 1.929951 -0.067542 -1.335907 17 6 0 1.094387 -0.332842 0.703358 18 1 0 1.929951 -0.067542 1.335907 19 6 0 0.186872 -1.418530 1.139281 20 6 0 0.186872 -1.418530 -1.139281 21 8 0 -0.082676 -1.812391 -2.242592 22 8 0 -0.082676 -1.812391 2.242592 23 8 0 -0.412080 -1.970057 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398350 0.000000 3 C 2.400496 2.724695 0.000000 4 C 1.397220 2.400496 1.398350 0.000000 5 H 1.087759 2.160628 3.380408 2.156188 0.000000 6 H 2.156188 3.380408 2.160628 1.087759 2.480587 7 C 2.510061 1.515953 2.557995 2.911589 3.480889 8 H 3.399988 2.160170 3.333458 3.855544 4.304173 9 H 2.940012 2.110939 3.267844 3.440158 3.785544 10 C 2.911589 2.557995 1.515953 2.510061 3.997684 11 H 3.855544 3.333458 2.160170 3.399988 4.939034 12 H 3.440158 3.267844 2.110939 2.940012 4.471642 13 H 3.383197 3.804271 1.087549 2.151993 4.272296 14 H 2.151993 1.087549 3.804271 3.383197 2.480613 15 C 3.096671 2.982388 2.249837 2.761137 3.830051 16 H 3.427323 3.703585 2.537058 2.830801 3.992149 17 C 2.761137 2.249837 2.982388 3.096671 3.343623 18 H 2.830801 2.537058 3.703585 3.427323 3.051162 19 C 3.877033 2.899558 3.823064 4.267908 4.549467 20 C 4.267908 3.823064 2.899558 3.877033 5.133207 21 O 5.195961 4.867698 3.387289 4.553155 6.096987 22 O 4.553155 3.387289 4.867698 5.195961 5.103662 23 O 4.561835 3.702763 3.702763 4.561835 5.406923 6 7 8 9 10 6 H 0.000000 7 C 3.997684 0.000000 8 H 4.939034 1.093544 0.000000 9 H 4.471642 1.097845 1.744530 0.000000 10 C 3.480889 1.558054 2.209437 2.182566 0.000000 11 H 4.304173 2.209437 2.365627 2.906213 1.093544 12 H 3.785544 2.182566 2.906213 2.283830 1.097845 13 H 2.480613 3.538675 4.219652 4.214296 2.218739 14 H 4.272296 2.218739 2.503418 2.573110 3.538675 15 C 3.343623 3.273930 3.491228 4.332610 2.920082 16 H 3.051162 4.153681 4.509134 5.152610 3.618043 17 C 3.830051 2.920082 2.976728 3.944466 3.273930 18 H 3.992149 3.618043 3.743231 4.521883 4.153681 19 C 5.133207 3.024421 2.533222 4.026873 3.563320 20 C 4.549467 3.563320 3.436196 4.628127 3.024421 21 O 5.103662 4.413270 4.305426 5.404880 3.533948 22 O 6.096987 3.533948 2.815390 4.355380 4.413270 23 O 5.406923 3.332425 2.796365 4.357086 3.332425 11 12 13 14 15 11 H 0.000000 12 H 1.744530 0.000000 13 H 2.503418 2.573110 0.000000 14 H 4.219652 4.214296 4.877505 0.000000 15 C 2.976728 3.944466 2.645662 3.723009 0.000000 16 H 3.743231 4.521883 2.628307 4.465398 1.081049 17 C 3.491228 4.332610 3.723009 2.645662 1.406716 18 H 4.509134 5.152610 4.465398 2.628307 2.219719 19 C 3.436196 4.628127 4.521615 3.054718 2.323279 20 C 2.533222 4.026873 3.054718 4.521615 1.480653 21 O 2.815390 4.355380 3.159595 5.644427 2.437988 22 O 4.305426 5.404880 5.644427 3.159595 3.500452 23 O 2.796365 4.357086 4.132351 4.132351 2.333374 16 17 18 19 20 16 H 0.000000 17 C 2.219719 0.000000 18 H 2.671813 1.081049 0.000000 19 C 3.315124 1.480653 2.214081 0.000000 20 C 2.214081 2.323279 3.315124 2.278562 0.000000 21 O 2.813760 3.500452 4.461033 3.415384 1.202114 22 O 4.461033 2.437988 2.813760 1.202114 3.415384 23 O 3.299897 2.333374 3.299897 1.400317 1.400317 21 22 23 21 O 0.000000 22 O 4.485185 0.000000 23 O 2.272133 2.272133 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1991969 0.8608938 0.6620643 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 815.0351679262 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= 7.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.011270 0.123803 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.679626315 A.U. after 13 cycles NFock= 13 Conv=0.55D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.00D-01 1.37D-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= 1.82D-02 3.93D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-04 1.61D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.48D-07 5.84D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.11D-10 2.42D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.40D-13 6.51D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.02D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 401 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 0.000385429 0.000259367 -0.000670992 2 6 0.001669576 -0.003366605 -0.000861077 3 6 0.001669576 -0.003366605 0.000861077 4 6 0.000385429 0.000259367 0.000670992 5 1 -0.000191436 0.000153179 -0.000007877 6 1 -0.000191436 0.000153179 0.000007877 7 6 0.000160094 -0.000040781 -0.000002848 8 1 -0.000073472 0.000039809 -0.000008617 9 1 0.000141756 0.000050915 0.000010454 10 6 0.000160094 -0.000040781 0.000002848 11 1 -0.000073472 0.000039809 0.000008617 12 1 0.000141756 0.000050915 -0.000010454 13 1 0.000057223 -0.000116097 0.000056129 14 1 0.000057223 -0.000116097 -0.000056129 15 6 -0.002169151 0.002940918 -0.001334011 16 1 -0.000129536 -0.000157826 0.000203717 17 6 -0.002169151 0.002940918 0.001334011 18 1 -0.000129536 -0.000157826 -0.000203717 19 6 -0.000219832 0.000331120 0.000156994 20 6 -0.000219832 0.000331120 -0.000156994 21 8 0.000150261 -0.000146276 0.000079284 22 8 0.000150261 -0.000146276 -0.000079284 23 8 0.000438173 0.000104553 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366605 RMS 0.000951240 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 = 0.000002463 at pt 42 Maximum DWI gradient std dev = 0.041484832 at pt 40 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 = 0.27898 NET REACTION COORDINATE UP TO THIS POINT = 0.27898 # 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 0.698289 2.400564 0.695323 2 6 0 -0.087508 1.440873 1.357484 3 6 0 -0.087508 1.440873 -1.357484 4 6 0 0.698289 2.400564 -0.695323 5 1 0 1.456121 2.958163 1.241166 6 1 0 1.456121 2.958163 -1.241166 7 6 0 -1.448188 1.099154 0.778859 8 1 0 -1.809516 0.149072 1.182187 9 1 0 -2.149770 1.860563 1.143493 10 6 0 -1.448188 1.099154 -0.778859 11 1 0 -1.809516 0.149072 -1.182187 12 1 0 -2.149770 1.860563 -1.143493 13 1 0 0.007798 1.331726 -2.435493 14 1 0 0.007798 1.331726 2.435493 15 6 0 1.081810 -0.317408 -0.708412 16 1 0 1.931922 -0.074429 -1.331691 17 6 0 1.081810 -0.317408 0.708412 18 1 0 1.931922 -0.074429 1.331691 19 6 0 0.185975 -1.416535 1.139989 20 6 0 0.185975 -1.416535 -1.139989 21 8 0 -0.082226 -1.813138 -2.242505 22 8 0 -0.082226 -1.813138 2.242505 23 8 0 -0.410317 -1.969700 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406037 0.000000 3 C 2.398437 2.714968 0.000000 4 C 1.390646 2.398437 1.406037 0.000000 5 H 1.087737 2.167600 3.382002 2.152955 0.000000 6 H 2.152955 3.382002 2.167600 1.087737 2.482331 7 C 2.511575 1.517574 2.555813 2.911055 3.479175 8 H 3.405193 2.159813 3.329263 3.857894 4.308000 9 H 2.933240 2.115385 3.268631 3.432825 3.770506 10 C 2.911055 2.555813 1.517574 2.511575 3.996427 11 H 3.857894 3.329263 2.159813 3.405193 4.942471 12 H 3.432825 3.268631 2.115385 2.933240 4.460244 13 H 3.379527 3.795744 1.087704 2.155779 4.273261 14 H 2.155779 1.087704 3.795744 3.379527 2.483819 15 C 3.083006 2.954113 2.209106 2.744928 3.830186 16 H 3.428735 3.688618 2.524857 2.837676 4.005321 17 C 2.744928 2.209106 2.954113 3.083006 3.339656 18 H 2.837676 2.524857 3.688618 3.428735 3.071026 19 C 3.876910 2.878694 3.804858 4.266272 4.556478 20 C 4.266272 3.804858 2.878694 3.876910 5.140151 21 O 5.195702 4.852683 3.372222 4.556123 6.104735 22 O 4.556123 3.372222 4.852683 5.195702 5.112192 23 O 4.561983 3.684967 3.684967 4.561983 5.413679 6 7 8 9 10 6 H 0.000000 7 C 3.996427 0.000000 8 H 4.942471 1.093566 0.000000 9 H 4.460244 1.097688 1.745415 0.000000 10 C 3.479175 1.557717 2.208826 2.183437 0.000000 11 H 4.308000 2.208826 2.364373 2.907535 1.093566 12 H 3.770506 2.183437 2.907535 2.286986 1.097688 13 H 2.483819 3.536388 4.217690 4.212352 2.217751 14 H 4.273261 2.217751 2.504412 2.569830 3.536388 15 C 3.339656 3.258759 3.485934 4.314652 2.900431 16 H 3.071026 4.154138 4.513080 5.150819 3.620506 17 C 3.830186 2.900431 2.966789 3.921219 3.258759 18 H 4.005321 3.620506 3.751088 4.521042 4.154138 19 C 5.140151 3.021522 2.536709 4.024312 3.561061 20 C 4.556478 3.561061 3.438838 4.627026 3.021522 21 O 5.112192 4.413154 4.308400 5.407014 3.534056 22 O 6.104735 3.534056 2.821006 4.356448 4.413154 23 O 5.413679 3.331915 2.800807 4.359379 3.331915 11 12 13 14 15 11 H 0.000000 12 H 1.745415 0.000000 13 H 2.504412 2.569830 0.000000 14 H 4.217690 4.212352 4.870986 0.000000 15 C 2.966789 3.921219 2.618388 3.709082 0.000000 16 H 3.751088 4.521042 2.626387 4.457713 1.081760 17 C 3.485934 4.314652 3.709082 2.618388 1.416824 18 H 4.513080 5.150819 4.457713 2.626387 2.223454 19 C 3.438838 4.627026 4.513176 3.043521 2.329632 20 C 2.536709 4.024312 3.043521 4.513176 1.482181 21 O 2.821006 4.356448 3.152066 5.637548 2.438367 22 O 4.308400 5.407014 5.637548 3.152066 3.507150 23 O 2.800807 4.359379 4.123817 4.123817 2.336314 16 17 18 19 20 16 H 0.000000 17 C 2.223454 0.000000 18 H 2.663382 1.081760 0.000000 19 C 3.310405 1.482181 2.210504 0.000000 20 C 2.210504 2.329632 3.310405 2.279978 0.000000 21 O 2.812380 3.507150 4.455870 3.416210 1.201985 22 O 4.455870 2.438367 2.812380 1.201985 3.416210 23 O 3.294167 2.336314 3.294167 1.400404 1.400404 21 22 23 21 O 0.000000 22 O 4.485010 0.000000 23 O 2.271780 2.271780 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2023366 0.8639990 0.6634323 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 815.8522139056 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= 7.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000002 0.000078 0.000000 Rot= 1.000000 0.000000 0.000000 0.000016 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.680637478 A.U. after 13 cycles NFock= 13 Conv=0.45D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.00D-01 1.36D-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= 1.91D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-04 1.68D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.74D-07 5.68D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-10 2.14D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-13 6.60D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.22D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 0.000740748 0.000497444 -0.001235233 2 6 0.003662120 -0.007158673 -0.001916835 3 6 0.003662120 -0.007158673 0.001916835 4 6 0.000740748 0.000497444 0.001235233 5 1 -0.000372188 0.000362232 0.000003547 6 1 -0.000372188 0.000362232 -0.000003547 7 6 0.000350242 -0.000143686 -0.000049235 8 1 -0.000177220 0.000070724 -0.000020133 9 1 0.000297735 0.000157737 0.000041984 10 6 0.000350242 -0.000143686 0.000049235 11 1 -0.000177220 0.000070724 0.000020133 12 1 0.000297735 0.000157737 -0.000041984 13 1 0.000128260 -0.000256212 0.000128770 14 1 0.000128260 -0.000256212 -0.000128770 15 6 -0.004868034 0.006281973 -0.002379395 16 1 -0.000108791 -0.000274428 0.000291925 17 6 -0.004868034 0.006281973 0.002379395 18 1 -0.000108791 -0.000274428 -0.000291925 19 6 -0.000410013 0.000740336 0.000312588 20 6 -0.000410013 0.000740336 -0.000312588 21 8 0.000269878 -0.000369975 0.000093705 22 8 0.000269878 -0.000369975 -0.000093705 23 8 0.000974528 0.000185059 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007158673 RMS 0.002027631 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 = 0.000002081 at pt 46 Maximum DWI gradient std dev = 0.020739862 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 = 0.27890 NET REACTION COORDINATE UP TO THIS POINT = 0.55787 # 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 0.699997 2.401682 0.692138 2 6 0 -0.078393 1.423210 1.352660 3 6 0 -0.078393 1.423210 -1.352660 4 6 0 0.699997 2.401682 -0.692138 5 1 0 1.446531 2.970119 1.242268 6 1 0 1.446531 2.970119 -1.242268 7 6 0 -1.447307 1.098766 0.778685 8 1 0 -1.814900 0.150847 1.181541 9 1 0 -2.141410 1.865921 1.145094 10 6 0 -1.447307 1.098766 -0.778685 11 1 0 -1.814900 0.150847 -1.181541 12 1 0 -2.141410 1.865921 -1.145094 13 1 0 0.011531 1.324136 -2.432302 14 1 0 0.011531 1.324136 2.432302 15 6 0 1.069311 -0.301973 -0.713693 16 1 0 1.933563 -0.081203 -1.327028 17 6 0 1.069311 -0.301973 0.713693 18 1 0 1.933563 -0.081203 1.327028 19 6 0 0.185070 -1.414662 1.140705 20 6 0 0.185070 -1.414662 -1.140705 21 8 0 -0.081781 -1.813869 -2.242409 22 8 0 -0.081781 -1.813869 2.242409 23 8 0 -0.408499 -1.969397 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414068 0.000000 3 C 2.396768 2.705321 0.000000 4 C 1.384276 2.396768 1.414068 0.000000 5 H 1.087693 2.174973 3.384076 2.149968 0.000000 6 H 2.149968 3.384076 2.174973 1.087693 2.484536 7 C 2.513164 1.519420 2.553786 2.910639 3.477235 8 H 3.410349 2.159547 3.325138 3.860264 4.311486 9 H 2.926739 2.120169 3.269680 3.425792 3.755266 10 C 2.910639 2.553786 1.519420 2.513164 3.995060 11 H 3.860264 3.325138 2.159547 3.410349 4.945713 12 H 3.425792 3.269680 2.120169 2.926739 4.448828 13 H 3.375977 3.787326 1.087901 2.159459 4.274453 14 H 2.159459 1.087901 3.787326 3.375977 2.486899 15 C 3.069610 2.926311 2.168354 2.728848 3.830752 16 H 3.429787 3.673140 2.512346 2.844203 4.018588 17 C 2.728848 2.168354 2.926311 3.069610 3.335906 18 H 2.844203 2.512346 3.673140 3.429787 3.091108 19 C 3.876963 2.857945 3.786792 4.264849 4.563759 20 C 4.264849 3.786792 2.857945 3.876963 5.147440 21 O 5.195538 4.837687 3.357134 4.559100 6.112712 22 O 4.559100 3.357134 4.837687 5.195538 5.120797 23 O 4.562253 3.667211 3.667211 4.562253 5.420625 6 7 8 9 10 6 H 0.000000 7 C 3.995060 0.000000 8 H 4.945713 1.093604 0.000000 9 H 4.448828 1.097525 1.746258 0.000000 10 C 3.477235 1.557370 2.208203 2.184315 0.000000 11 H 4.311486 2.208203 2.363082 2.908834 1.093604 12 H 3.755266 2.184315 2.908834 2.290187 1.097525 13 H 2.486899 3.534040 4.215723 4.210279 2.216630 14 H 4.274453 2.216630 2.505366 2.566241 3.534040 15 C 3.335906 3.243860 3.480751 4.296927 2.880913 16 H 3.091108 4.154111 4.516386 5.148600 3.622608 17 C 3.830752 2.880913 2.956789 3.898025 3.243860 18 H 4.018588 3.622608 3.758455 4.519934 4.154111 19 C 5.147440 3.018780 2.540151 4.021785 3.558937 20 C 4.563759 3.558937 3.441442 4.625971 3.018780 21 O 5.120797 4.413062 4.311292 5.409076 3.534204 22 O 6.112712 3.534204 2.826526 4.357411 4.413062 23 O 5.420625 3.331531 2.805252 4.361638 3.331531 11 12 13 14 15 11 H 0.000000 12 H 1.746258 0.000000 13 H 2.505366 2.566241 0.000000 14 H 4.215723 4.210279 4.864604 0.000000 15 C 2.956789 3.898025 2.591668 3.696000 0.000000 16 H 3.758455 4.519934 2.625036 4.449916 1.082521 17 C 3.480751 4.296927 3.696000 2.591668 1.427386 18 H 4.516386 5.148600 4.449916 2.625036 2.227154 19 C 3.441442 4.625971 4.505275 3.033043 2.336396 20 C 2.540151 4.021785 3.033043 4.505275 1.484013 21 O 2.826526 4.357411 3.145130 5.631048 2.438815 22 O 4.311292 5.409076 5.631048 3.145130 3.514169 23 O 2.805252 4.361638 4.115808 4.115808 2.339569 16 17 18 19 20 16 H 0.000000 17 C 2.227154 0.000000 18 H 2.654057 1.082521 0.000000 19 C 3.305305 1.484013 2.206820 0.000000 20 C 2.206820 2.336396 3.305305 2.281409 0.000000 21 O 2.810990 3.514169 4.450239 3.417021 1.201802 22 O 4.450239 2.438815 2.810990 1.201802 3.417021 23 O 3.288089 2.339569 3.288089 1.400451 1.400451 21 22 23 21 O 0.000000 22 O 4.484818 0.000000 23 O 2.271416 2.271416 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2054219 0.8670330 0.6647459 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 816.6523851865 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= 7.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000026 0.000094 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.682420757 A.U. after 13 cycles NFock= 13 Conv=0.54D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.00D-01 1.34D-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= 2.01D-02 4.41D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.06D-07 5.85D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.94D-10 2.01D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.03D-13 6.66D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.37D-16 1.83D-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 0.001164403 0.000735048 -0.001882670 2 6 0.005806485 -0.011263966 -0.003038985 3 6 0.005806485 -0.011263966 0.003038985 4 6 0.001164403 0.000735048 0.001882670 5 1 -0.000586046 0.000607830 0.000031677 6 1 -0.000586046 0.000607830 -0.000031677 7 6 0.000553233 -0.000208974 -0.000097153 8 1 -0.000279595 0.000104958 -0.000036105 9 1 0.000458769 0.000257864 0.000079117 10 6 0.000553233 -0.000208974 0.000097153 11 1 -0.000279595 0.000104958 0.000036105 12 1 0.000458769 0.000257864 -0.000079117 13 1 0.000187390 -0.000385149 0.000193447 14 1 0.000187390 -0.000385149 -0.000193447 15 6 -0.007767047 0.009878137 -0.003623240 16 1 -0.000092819 -0.000387496 0.000387073 17 6 -0.007767047 0.009878137 0.003623240 18 1 -0.000092819 -0.000387496 -0.000387073 19 6 -0.000628850 0.001137881 0.000478282 20 6 -0.000628850 0.001137881 -0.000478282 21 8 0.000392399 -0.000591891 0.000123235 22 8 0.000392399 -0.000591891 -0.000123235 23 8 0.001583355 0.000231518 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011263966 RMS 0.003194178 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 = 0.000001220 at pt 46 Maximum DWI gradient std dev = 0.010629114 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 = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 0.83679 # 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 0.701773 2.402768 0.689083 2 6 0 -0.069274 1.405541 1.347870 3 6 0 -0.069274 1.405541 -1.347870 4 6 0 0.701773 2.402768 -0.689083 5 1 0 1.436340 2.982336 1.243597 6 1 0 1.436340 2.982336 -1.243597 7 6 0 -1.446411 1.098434 0.778505 8 1 0 -1.820135 0.152639 1.180850 9 1 0 -2.133124 1.871084 1.146765 10 6 0 -1.446411 1.098434 -0.778505 11 1 0 -1.820135 0.152639 -1.180850 12 1 0 -2.133124 1.871084 -1.146765 13 1 0 0.014940 1.317020 -2.429142 14 1 0 0.014940 1.317020 2.429142 15 6 0 1.056854 -0.286535 -0.719123 16 1 0 1.934680 -0.087607 -1.322003 17 6 0 1.056854 -0.286535 0.719123 18 1 0 1.934680 -0.087607 1.322003 19 6 0 0.184120 -1.412868 1.141419 20 6 0 0.184120 -1.412868 -1.141419 21 8 0 -0.081345 -1.814580 -2.242296 22 8 0 -0.081345 -1.814580 2.242296 23 8 0 -0.406617 -1.969163 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422313 0.000000 3 C 2.395445 2.695741 0.000000 4 C 1.378167 2.395445 1.422313 0.000000 5 H 1.087646 2.182666 3.386571 2.147264 0.000000 6 H 2.147264 3.386571 2.182666 1.087646 2.487194 7 C 2.514752 1.521512 2.551920 2.910291 3.475004 8 H 3.415397 2.159439 3.321100 3.862610 4.314598 9 H 2.920411 2.125241 3.270996 3.419015 3.739697 10 C 2.910291 2.551920 1.521512 2.514752 3.993524 11 H 3.862610 3.321100 2.159439 3.415397 4.948713 12 H 3.419015 3.270996 2.125241 2.920411 4.437317 13 H 3.372524 3.778988 1.088152 2.162959 4.275824 14 H 2.162959 1.088152 3.778988 3.372524 2.489814 15 C 3.056384 2.898922 2.127583 2.712810 3.831684 16 H 3.430233 3.656986 2.499198 2.850021 4.031774 17 C 2.712810 2.127583 2.898922 3.056384 3.332357 18 H 2.850021 2.499198 3.656986 3.430233 3.111116 19 C 3.877068 2.837298 3.768846 4.263541 4.571249 20 C 4.263541 3.768846 2.837298 3.877068 5.155015 21 O 5.195410 4.822719 3.342053 4.561991 6.120884 22 O 4.561991 3.342053 4.822719 5.195410 5.129442 23 O 4.562581 3.649545 3.649545 4.562581 5.427740 6 7 8 9 10 6 H 0.000000 7 C 3.993524 0.000000 8 H 4.948713 1.093655 0.000000 9 H 4.437317 1.097350 1.747048 0.000000 10 C 3.475004 1.557010 2.207548 2.185229 0.000000 11 H 4.314598 2.207548 2.361699 2.910121 1.093655 12 H 3.739697 2.185229 2.910121 2.293530 1.097350 13 H 2.489814 3.531618 4.213707 4.208120 2.215384 14 H 4.275824 2.215384 2.506296 2.562353 3.531618 15 C 3.332357 3.229143 3.475606 4.279347 2.861468 16 H 3.111116 4.153385 4.518919 5.145708 3.624067 17 C 3.831684 2.861468 2.946715 3.874810 3.229143 18 H 4.031774 3.624067 3.765140 4.518208 4.153385 19 C 5.155015 3.016119 2.543502 4.019202 3.556877 20 C 4.571249 3.556877 3.443949 4.624904 3.016119 21 O 5.129442 4.412969 4.314077 5.411067 3.534365 22 O 6.120884 3.534365 2.831962 4.358222 4.412969 23 O 5.427740 3.331275 2.809712 4.363873 3.331275 11 12 13 14 15 11 H 0.000000 12 H 1.747048 0.000000 13 H 2.506296 2.562353 0.000000 14 H 4.213707 4.208120 4.858284 0.000000 15 C 2.946715 3.874810 2.565373 3.683551 0.000000 16 H 3.765140 4.518208 2.623764 4.441787 1.083336 17 C 3.475606 4.279347 3.683551 2.565373 1.438246 18 H 4.518919 5.145708 4.441787 2.623764 2.230773 19 C 3.443949 4.624904 4.497757 3.023101 2.343482 20 C 2.543502 4.019202 3.023101 4.497757 1.486144 21 O 2.831962 4.358222 3.138646 5.624813 2.439359 22 O 4.314077 5.411067 5.624813 3.138646 3.521422 23 O 2.809712 4.363873 4.108216 4.108216 2.343100 16 17 18 19 20 16 H 0.000000 17 C 2.230773 0.000000 18 H 2.644007 1.083336 0.000000 19 C 3.299883 1.486144 2.203041 0.000000 20 C 2.203041 2.343482 3.299883 2.282838 0.000000 21 O 2.809578 3.521422 4.444212 3.417802 1.201571 22 O 4.444212 2.439359 2.809578 1.201571 3.417802 23 O 3.281709 2.343100 3.281709 1.400454 1.400454 21 22 23 21 O 0.000000 22 O 4.484591 0.000000 23 O 2.271032 2.271032 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2084827 0.8700213 0.6660172 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 817.4476736804 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= 7.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000052 0.000113 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.685015474 A.U. after 13 cycles NFock= 13 Conv=0.67D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 1.99D-01 1.30D-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= 2.10D-02 4.67D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-07 6.06D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.48D-10 2.19D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.41D-13 7.19D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.55D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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. Calling FoFJK, ICntrl= 100127 FMM=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 0.001619789 0.000939832 -0.002461190 2 6 0.008011725 -0.015453377 -0.004164097 3 6 0.008011725 -0.015453377 0.004164097 4 6 0.001619789 0.000939832 0.002461190 5 1 -0.000829004 0.000865286 0.000070310 6 1 -0.000829004 0.000865286 -0.000070310 7 6 0.000792110 -0.000265605 -0.000147339 8 1 -0.000378734 0.000140677 -0.000053501 9 1 0.000624615 0.000352817 0.000119220 10 6 0.000792110 -0.000265605 0.000147339 11 1 -0.000378734 0.000140677 0.000053501 12 1 0.000624615 0.000352817 -0.000119220 13 1 0.000240340 -0.000505821 0.000258942 14 1 0.000240340 -0.000505821 -0.000258942 15 6 -0.010737340 0.013559479 -0.004934609 16 1 -0.000098469 -0.000475643 0.000495099 17 6 -0.010737340 0.013559479 0.004934609 18 1 -0.000098469 -0.000475643 -0.000495099 19 6 -0.000895581 0.001532473 0.000641079 20 6 -0.000895581 0.001532473 -0.000641079 21 8 0.000523742 -0.000806064 0.000168623 22 8 0.000523742 -0.000806064 -0.000168623 23 8 0.002253614 0.000231889 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015453377 RMS 0.004387719 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 = 0.000000440 at pt 12 Maximum DWI gradient std dev = 0.007006347 at pt 16 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 = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.11571 # 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 0.703589 2.403773 0.686216 2 6 0 -0.060117 1.387898 1.343112 3 6 0 -0.060117 1.387898 -1.343112 4 6 0 0.703589 2.403773 -0.686216 5 1 0 1.425535 2.994742 1.245156 6 1 0 1.425535 2.994742 -1.245156 7 6 0 -1.445463 1.098126 0.778318 8 1 0 -1.825258 0.154446 1.180121 9 1 0 -2.124804 1.876083 1.148511 10 6 0 -1.445463 1.098126 -0.778318 11 1 0 -1.825258 0.154446 -1.180121 12 1 0 -2.124804 1.876083 -1.148511 13 1 0 0.018150 1.310205 -2.425967 14 1 0 0.018150 1.310205 2.425967 15 6 0 1.044401 -0.271086 -0.724614 16 1 0 1.935142 -0.093398 -1.316641 17 6 0 1.044401 -0.271086 0.724614 18 1 0 1.935142 -0.093398 1.316641 19 6 0 0.183091 -1.411109 1.142126 20 6 0 0.183091 -1.411109 -1.142126 21 8 0 -0.080905 -1.815273 -2.242162 22 8 0 -0.080905 -1.815273 2.242162 23 8 0 -0.404658 -1.969003 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430650 0.000000 3 C 2.394456 2.686223 0.000000 4 C 1.372433 2.394456 1.430650 0.000000 5 H 1.087596 2.190595 3.389431 2.144913 0.000000 6 H 2.144913 3.389431 2.190595 1.087596 2.490312 7 C 2.516271 1.523858 2.550219 2.909983 3.472423 8 H 3.420304 2.159558 3.317202 3.864939 4.317310 9 H 2.914100 2.130522 3.272528 3.412402 3.723660 10 C 2.909983 2.550219 1.523858 2.516271 3.991770 11 H 3.864939 3.317202 2.159558 3.420304 4.951455 12 H 3.412402 3.272528 2.130522 2.914100 4.425601 13 H 3.369184 3.770692 1.088457 2.166206 4.277329 14 H 2.166206 1.088457 3.770692 3.369184 2.492531 15 C 3.043265 2.871877 2.086799 2.696757 3.832870 16 H 3.429872 3.639998 2.485156 2.854824 4.044641 17 C 2.696757 2.086799 2.871877 3.043265 3.328943 18 H 2.854824 2.485156 3.639998 3.429872 3.130722 19 C 3.877125 2.816733 3.751000 4.262286 4.578843 20 C 4.262286 3.751000 2.816733 3.877125 5.162781 21 O 5.195304 4.807798 3.327015 4.564729 6.129192 22 O 4.564729 3.327015 4.807798 5.195304 5.138057 23 O 4.562924 3.632003 3.632003 4.562924 5.434960 6 7 8 9 10 6 H 0.000000 7 C 3.991770 0.000000 8 H 4.951455 1.093719 0.000000 9 H 4.425601 1.097161 1.747788 0.000000 10 C 3.472423 1.556637 2.206867 2.186182 0.000000 11 H 4.317310 2.206867 2.360242 2.911407 1.093719 12 H 3.723660 2.186182 2.911407 2.297023 1.097161 13 H 2.492531 3.529106 4.211627 4.205873 2.214021 14 H 4.277329 2.214021 2.507203 2.558196 3.529106 15 C 3.328943 3.214494 3.470451 4.261783 2.842015 16 H 3.130722 4.151756 4.520603 5.141886 3.624640 17 C 3.832870 2.842015 2.936581 3.851478 3.214494 18 H 4.044641 3.624640 3.771030 4.515560 4.151756 19 C 5.162781 3.013438 2.546737 4.016473 3.554794 20 C 4.578843 3.554794 3.446340 4.623747 3.013438 21 O 5.138057 4.412847 4.316779 5.412975 3.534509 22 O 6.129192 3.534509 2.837338 4.358865 4.412847 23 O 5.434960 3.331117 2.814219 4.366082 3.331117 11 12 13 14 15 11 H 0.000000 12 H 1.747788 0.000000 13 H 2.507203 2.558196 0.000000 14 H 4.211627 4.205873 4.851935 0.000000 15 C 2.936581 3.851478 2.539346 3.671489 0.000000 16 H 3.771030 4.515560 2.622130 4.433066 1.084199 17 C 3.470451 4.261783 3.671489 2.539346 1.449227 18 H 4.520603 5.141886 4.433066 2.622130 2.234214 19 C 3.446340 4.623747 4.490440 3.013471 2.350792 20 C 2.546737 4.016473 3.013471 4.490440 1.488564 21 O 2.837338 4.358865 3.132445 5.618706 2.440037 22 O 4.316779 5.412975 5.618706 3.132445 3.528822 23 O 2.814219 4.366082 4.100889 4.100889 2.346862 16 17 18 19 20 16 H 0.000000 17 C 2.234214 0.000000 18 H 2.633282 1.084199 0.000000 19 C 3.294174 1.488564 2.199204 0.000000 20 C 2.199204 2.350792 3.294174 2.284252 0.000000 21 O 2.808182 3.528822 4.437835 3.418545 1.201300 22 O 4.437835 2.440037 2.808182 1.201300 3.418545 23 O 3.275072 2.346862 3.275072 1.400410 1.400410 21 22 23 21 O 0.000000 22 O 4.484324 0.000000 23 O 2.270625 2.270625 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2115477 0.8729884 0.6672561 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 818.2491253001 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= 7.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000077 0.000132 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.688418774 A.U. after 13 cycles NFock= 13 Conv=0.57D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 1.99D-01 1.25D-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= 2.17D-02 4.90D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-07 6.42D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.02D-10 2.25D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.79D-13 7.62D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.68D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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. Calling FoFJK, ICntrl= 100127 FMM=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 0.002059589 0.001063124 -0.002901114 2 6 0.010189007 -0.019483005 -0.005238189 3 6 0.010189007 -0.019483005 0.005238189 4 6 0.002059589 0.001063124 0.002901114 5 1 -0.001090329 0.001117122 0.000117951 6 1 -0.001090329 0.001117122 -0.000117951 7 6 0.001081372 -0.000332416 -0.000197866 8 1 -0.000472231 0.000176534 -0.000070743 9 1 0.000793992 0.000439940 0.000160639 10 6 0.001081372 -0.000332416 0.000197866 11 1 -0.000472231 0.000176534 0.000070743 12 1 0.000793992 0.000439940 -0.000160639 13 1 0.000292370 -0.000622496 0.000324867 14 1 0.000292370 -0.000622496 -0.000324867 15 6 -0.013652326 0.017141389 -0.006178100 16 1 -0.000135390 -0.000520324 0.000611226 17 6 -0.013652326 0.017141389 0.006178100 18 1 -0.000135390 -0.000520324 -0.000611226 19 6 -0.001219752 0.001937495 0.000789617 20 6 -0.001219752 0.001937495 -0.000789617 21 8 0.000668727 -0.001006299 0.000232296 22 8 0.000668727 -0.001006299 -0.000232296 23 8 0.002969940 0.000177874 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019483005 RMS 0.005545432 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 = 0.000001331 at pt 18 Maximum DWI gradient std dev = 0.005193458 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 1.39464 # 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 0.705416 2.404651 0.683579 2 6 0 -0.050897 1.370314 1.338382 3 6 0 -0.050897 1.370314 -1.338382 4 6 0 0.705416 2.404651 -0.683579 5 1 0 1.414104 3.007260 1.246943 6 1 0 1.414104 3.007260 -1.246943 7 6 0 -1.444429 1.097815 0.778127 8 1 0 -1.830304 0.156275 1.179368 9 1 0 -2.116349 1.880954 1.150331 10 6 0 -1.444429 1.097815 -0.778127 11 1 0 -1.830304 0.156275 -1.179368 12 1 0 -2.116349 1.880954 -1.150331 13 1 0 0.021286 1.303525 -2.422740 14 1 0 0.021286 1.303525 2.422740 15 6 0 1.031915 -0.255619 -0.730081 16 1 0 1.934850 -0.098373 -1.310968 17 6 0 1.031915 -0.255619 0.730081 18 1 0 1.934850 -0.098373 1.310968 19 6 0 0.181957 -1.409338 1.142820 20 6 0 0.181957 -1.409338 -1.142820 21 8 0 -0.080450 -1.815954 -2.242004 22 8 0 -0.080450 -1.815954 2.242004 23 8 0 -0.402607 -1.968923 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438968 0.000000 3 C 2.393782 2.676764 0.000000 4 C 1.367159 2.393782 1.438968 0.000000 5 H 1.087545 2.198676 3.392598 2.142963 0.000000 6 H 2.142963 3.392598 2.198676 1.087545 2.493886 7 C 2.517657 1.526458 2.548686 2.909680 3.469435 8 H 3.425037 2.159969 3.313494 3.867252 4.319590 9 H 2.907657 2.135933 3.274224 3.405854 3.707019 10 C 2.909680 2.548686 1.526458 2.517657 3.989749 11 H 3.867252 3.313494 2.159969 3.425037 4.953915 12 H 3.405854 3.274224 2.135933 2.907657 4.413568 13 H 3.365967 3.762408 1.088808 2.169146 4.278929 14 H 2.169146 1.088808 3.762408 3.365967 2.495026 15 C 3.030194 2.845116 2.046014 2.680635 3.834198 16 H 3.428536 3.622056 2.470017 2.858366 4.056974 17 C 2.680635 2.046014 2.845116 3.030194 3.325597 18 H 2.858366 2.470017 3.622056 3.428536 3.149640 19 C 3.877038 2.796235 3.733236 4.261016 4.586432 20 C 4.261016 3.733236 2.796235 3.877038 5.170637 21 O 5.195203 4.792947 3.312056 4.567251 6.137576 22 O 4.567251 3.312056 4.792947 5.195203 5.146575 23 O 4.563239 3.614620 3.614620 4.563239 5.442215 6 7 8 9 10 6 H 0.000000 7 C 3.989749 0.000000 8 H 4.953915 1.093796 0.000000 9 H 4.413568 1.096959 1.748480 0.000000 10 C 3.469435 1.556253 2.206169 2.187175 0.000000 11 H 4.319590 2.206169 2.358735 2.912703 1.093796 12 H 3.707019 2.187175 2.912703 2.300663 1.096959 13 H 2.495026 3.526498 4.209483 4.203540 2.212553 14 H 4.278929 2.212553 2.508095 2.553807 3.526498 15 C 3.325597 3.199806 3.465249 4.244109 2.822477 16 H 3.149640 4.149061 4.521393 5.136919 3.624129 17 C 3.834198 2.822477 2.926399 3.827939 3.199806 18 H 4.056974 3.624129 3.776049 4.511735 4.149061 19 C 5.170637 3.010639 2.549837 4.013512 3.552602 20 C 4.586432 3.552602 3.448607 4.622420 3.010639 21 O 5.146575 4.412672 4.319428 5.414790 3.534604 22 O 6.137576 3.534604 2.842687 4.359330 4.412672 23 O 5.442215 3.331030 2.818811 4.368264 3.331030 11 12 13 14 15 11 H 0.000000 12 H 1.748480 0.000000 13 H 2.508095 2.553807 0.000000 14 H 4.209483 4.203540 4.845481 0.000000 15 C 2.926399 3.827939 2.513443 3.659588 0.000000 16 H 3.776049 4.511735 2.619749 4.423530 1.085102 17 C 3.465249 4.244109 3.659588 2.513443 1.460162 18 H 4.521393 5.136919 4.423530 2.619749 2.237386 19 C 3.448607 4.622420 4.483153 3.003936 2.358231 20 C 2.549837 4.013512 3.003936 4.483153 1.491257 21 O 2.842687 4.359330 3.126366 5.612605 2.440883 22 O 4.319428 5.414790 5.612605 3.126366 3.536282 23 O 2.818811 4.368264 4.093687 4.093687 2.350805 16 17 18 19 20 16 H 0.000000 17 C 2.237386 0.000000 18 H 2.621935 1.085102 0.000000 19 C 3.288212 1.491257 2.195344 0.000000 20 C 2.195344 2.358231 3.288212 2.285640 0.000000 21 O 2.806840 3.536282 4.431154 3.419243 1.200999 22 O 4.431154 2.440883 2.806840 1.200999 3.419243 23 O 3.268226 2.350805 3.268226 1.400317 1.400317 21 22 23 21 O 0.000000 22 O 4.484007 0.000000 23 O 2.270190 2.270190 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2146447 0.8759575 0.6684724 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 819.0674713909 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= 8.04D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000100 0.000151 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.692587433 A.U. after 12 cycles NFock= 12 Conv=0.83D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.98D-01 1.19D-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= 2.22D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-07 6.06D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.42D-10 2.48D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.06D-13 7.54D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.74D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.002445801 0.001067734 -0.003163055 2 6 0.012248902 -0.023135186 -0.006211696 3 6 0.012248902 -0.023135186 0.006211696 4 6 0.002445801 0.001067734 0.003163055 5 1 -0.001359182 0.001347196 0.000171504 6 1 -0.001359182 0.001347196 -0.000171504 7 6 0.001428624 -0.000421727 -0.000245518 8 1 -0.000558108 0.000211562 -0.000086239 9 1 0.000964445 0.000517214 0.000201370 10 6 0.001428624 -0.000421727 0.000245518 11 1 -0.000558108 0.000211562 0.000086239 12 1 0.000964445 0.000517214 -0.000201370 13 1 0.000347402 -0.000738032 0.000389908 14 1 0.000347402 -0.000738032 -0.000389908 15 6 -0.016396117 0.020452049 -0.007238537 16 1 -0.000206594 -0.000511477 0.000728971 17 6 -0.016396117 0.020452049 0.007238537 18 1 -0.000206594 -0.000511477 -0.000728971 19 6 -0.001602072 0.002364435 0.000914197 20 6 -0.001602072 0.002364435 -0.000914197 21 8 0.000829540 -0.001187581 0.000313428 22 8 0.000829540 -0.001187581 -0.000313428 23 8 0.003714720 0.000067627 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023135186 RMS 0.006610964 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 = 0.000002086 at pt 27 Maximum DWI gradient std dev = 0.004121813 at pt 24 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 1.67357 # 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 0.707230 2.405360 0.681197 2 6 0 -0.041594 1.352822 1.333683 3 6 0 -0.041594 1.352822 -1.333683 4 6 0 0.707230 2.405360 -0.681197 5 1 0 1.402031 3.019817 1.248949 6 1 0 1.402031 3.019817 -1.248949 7 6 0 -1.443277 1.097476 0.777931 8 1 0 -1.835310 0.158136 1.178605 9 1 0 -2.107666 1.885727 1.152220 10 6 0 -1.443277 1.097476 -0.777931 11 1 0 -1.835310 0.158136 -1.178605 12 1 0 -2.107666 1.885727 -1.152220 13 1 0 0.024455 1.296832 -2.419434 14 1 0 0.024455 1.296832 2.419434 15 6 0 1.019362 -0.240138 -0.735452 16 1 0 1.933743 -0.102382 -1.305011 17 6 0 1.019362 -0.240138 0.735452 18 1 0 1.933743 -0.102382 1.305011 19 6 0 0.180692 -1.407510 1.143496 20 6 0 0.180692 -1.407510 -1.143496 21 8 0 -0.079969 -1.816627 -2.241818 22 8 0 -0.079969 -1.816627 2.241818 23 8 0 -0.400448 -1.968927 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447173 0.000000 3 C 2.393390 2.667365 0.000000 4 C 1.362395 2.393390 1.447173 0.000000 5 H 1.087496 2.206831 3.396014 2.141441 0.000000 6 H 2.141441 3.396014 2.206831 1.087496 2.497898 7 C 2.518849 1.529306 2.547318 2.909347 3.465982 8 H 3.429569 2.160727 3.310027 3.869547 4.321405 9 H 2.900952 2.141395 3.276027 3.399276 3.689647 10 C 2.909347 2.547318 1.529306 2.518849 3.987407 11 H 3.869547 3.310027 2.160727 3.429569 4.956068 12 H 3.399276 3.276027 2.141395 2.900952 4.401108 13 H 3.362876 3.754115 1.089199 2.171746 4.280587 14 H 2.171746 1.089199 3.754115 3.362876 2.497284 15 C 3.017115 2.818594 2.005250 2.664401 3.835569 16 H 3.426094 3.603092 2.453649 2.860462 4.068606 17 C 2.664401 2.005250 2.818594 3.017115 3.322262 18 H 2.860462 2.453649 3.603092 3.426094 3.167646 19 C 3.876718 2.775791 3.715543 4.259663 4.593911 20 C 4.259663 3.715543 2.775791 3.876718 5.178483 21 O 5.195082 4.778189 3.297210 4.569507 6.145972 22 O 4.569507 3.297210 4.778189 5.195082 5.154930 23 O 4.563482 3.597430 3.597430 4.563482 5.449438 6 7 8 9 10 6 H 0.000000 7 C 3.987407 0.000000 8 H 4.956068 1.093887 0.000000 9 H 4.401108 1.096743 1.749127 0.000000 10 C 3.465982 1.555862 2.205466 2.188203 0.000000 11 H 4.321405 2.205466 2.357210 2.914016 1.093887 12 H 3.689647 2.188203 2.914016 2.304439 1.096743 13 H 2.497284 3.523794 4.207284 4.201125 2.210998 14 H 4.280587 2.210998 2.508986 2.549230 3.523794 15 C 3.322262 3.184985 3.459970 4.226217 2.802786 16 H 3.167646 4.145186 4.521280 5.130647 3.622393 17 C 3.835569 2.802786 2.916189 3.804117 3.184985 18 H 4.068606 3.622393 3.780159 4.506540 4.145186 19 C 5.178483 3.007635 2.552792 4.010246 3.550227 20 C 4.593911 3.550227 3.450748 4.620855 3.007635 21 O 5.154930 4.412425 4.322060 5.416500 3.534625 22 O 6.145972 3.534625 2.848040 4.359611 4.412425 23 O 5.449438 3.330991 2.823533 4.370419 3.330991 11 12 13 14 15 11 H 0.000000 12 H 1.749127 0.000000 13 H 2.508986 2.549230 0.000000 14 H 4.207284 4.201125 4.838868 0.000000 15 C 2.916189 3.804117 2.487551 3.647660 0.000000 16 H 3.780159 4.506540 2.616317 4.413011 1.086032 17 C 3.459970 4.226217 3.647660 2.487551 1.470905 18 H 4.521280 5.130647 4.413011 2.616317 2.240214 19 C 3.450748 4.620855 4.475751 2.994310 2.365707 20 C 2.552792 4.010246 2.994310 4.475751 1.494197 21 O 2.848040 4.359611 3.120269 5.606408 2.441922 22 O 4.322060 5.416500 5.606408 3.120269 3.543725 23 O 2.823533 4.370419 4.086488 4.086488 2.354880 16 17 18 19 20 16 H 0.000000 17 C 2.240214 0.000000 18 H 2.610021 1.086032 0.000000 19 C 3.282031 1.494197 2.191491 0.000000 20 C 2.191491 2.365707 3.282031 2.286992 0.000000 21 O 2.805580 3.543725 4.424214 3.419893 1.200680 22 O 4.424214 2.441922 2.805580 1.200680 3.419893 23 O 3.261210 2.354880 3.261210 1.400177 1.400177 21 22 23 21 O 0.000000 22 O 4.483636 0.000000 23 O 2.269725 2.269725 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2177988 0.8789496 0.6696753 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 819.9124894159 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= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000121 0.000170 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.697443704 A.U. after 12 cycles NFock= 12 Conv=0.84D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.98D-01 1.12D-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= 2.24D-02 5.26D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-07 5.66D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.60D-10 2.41D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.12D-13 8.07D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.55D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 401 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 0.002753572 0.000933268 -0.003240709 2 6 0.014105207 -0.026235499 -0.007041128 3 6 0.014105207 -0.026235499 0.007041128 4 6 0.002753572 0.000933268 0.003240709 5 1 -0.001625034 0.001542562 0.000227241 6 1 -0.001625034 0.001542562 -0.000227241 7 6 0.001833459 -0.000538201 -0.000286579 8 1 -0.000634604 0.000245376 -0.000098512 9 1 0.001132392 0.000583392 0.000239115 10 6 0.001833459 -0.000538201 0.000286579 11 1 -0.000634604 0.000245376 0.000098512 12 1 0.001132392 0.000583392 -0.000239115 13 1 0.000407582 -0.000853308 0.000451713 14 1 0.000407582 -0.000853308 -0.000451713 15 6 -0.018868460 0.023343091 -0.008034590 16 1 -0.000309254 -0.000447691 0.000841577 17 6 -0.018868460 0.023343091 0.008034590 18 1 -0.000309254 -0.000447691 -0.000841577 19 6 -0.002035878 0.002819738 0.001008331 20 6 -0.002035878 0.002819738 -0.001008331 21 8 0.001005972 -0.001345539 0.000409294 22 8 0.001005972 -0.001345539 -0.000409294 23 8 0.004470092 -0.000094378 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026235499 RMS 0.007538159 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 = 0.000002690 at pt 28 Maximum DWI gradient std dev = 0.003420650 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 1.95250 # 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 0.709015 2.405862 0.679079 2 6 0 -0.032200 1.335454 1.329017 3 6 0 -0.032200 1.335454 -1.329017 4 6 0 0.709015 2.405862 -0.679079 5 1 0 1.389295 3.032351 1.251164 6 1 0 1.389295 3.032351 -1.251164 7 6 0 -1.441977 1.097093 0.777734 8 1 0 -1.840310 0.160046 1.177849 9 1 0 -2.098676 1.890434 1.154167 10 6 0 -1.441977 1.097093 -0.777734 11 1 0 -1.840310 0.160046 -1.177849 12 1 0 -2.098676 1.890434 -1.154167 13 1 0 0.027754 1.290004 -2.416034 14 1 0 0.027754 1.290004 2.416034 15 6 0 1.006711 -0.224651 -0.740665 16 1 0 1.931786 -0.105323 -1.298798 17 6 0 1.006711 -0.224651 0.740665 18 1 0 1.931786 -0.105323 1.298798 19 6 0 0.179274 -1.405585 1.144150 20 6 0 0.179274 -1.405585 -1.144150 21 8 0 -0.079452 -1.817296 -2.241603 22 8 0 -0.079452 -1.817296 2.241603 23 8 0 -0.398163 -1.969018 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455195 0.000000 3 C 2.393246 2.658035 0.000000 4 C 1.358159 2.393246 1.455195 0.000000 5 H 1.087451 2.214987 3.399624 2.140352 0.000000 6 H 2.140352 3.399624 2.214987 1.087451 2.502328 7 C 2.519797 1.532384 2.546112 2.908943 3.462002 8 H 3.433878 2.161873 3.306845 3.871812 4.322713 9 H 2.893873 2.146834 3.277885 3.392579 3.671419 10 C 2.908943 2.546112 1.532384 2.519797 3.984689 11 H 3.871812 3.306845 2.161873 3.433878 4.957880 12 H 3.392579 3.277885 2.146834 2.893873 4.388112 13 H 3.359908 3.745807 1.089617 2.173997 4.282278 14 H 2.173997 1.089617 3.745807 3.359908 2.499297 15 C 3.003980 2.792284 1.964541 2.648020 3.836901 16 H 3.422457 3.583084 2.435979 2.860990 4.079411 17 C 2.648020 1.964541 2.792284 3.003980 3.318891 18 H 2.860990 2.435979 3.583084 3.422457 3.184582 19 C 3.876086 2.755394 3.697915 4.258159 4.601182 20 C 4.258159 3.697915 2.755394 3.876086 5.186227 21 O 5.194913 4.763548 3.282511 4.571457 6.154324 22 O 4.571457 3.282511 4.763548 5.194913 5.163066 23 O 4.563613 3.580468 3.580468 4.563613 5.456565 6 7 8 9 10 6 H 0.000000 7 C 3.984689 0.000000 8 H 4.957880 1.093992 0.000000 9 H 4.388112 1.096515 1.749730 0.000000 10 C 3.462002 1.555468 2.204774 2.189266 0.000000 11 H 4.322713 2.204774 2.355698 2.915355 1.093992 12 H 3.671419 2.189266 2.915355 2.308335 1.096515 13 H 2.499297 3.521005 4.205051 4.198637 2.209378 14 H 4.282278 2.209378 2.509894 2.544509 3.521005 15 C 3.318891 3.169956 3.454594 4.208017 2.782886 16 H 3.184582 4.140056 4.520277 5.122959 3.619335 17 C 3.836901 2.782886 2.905968 3.779947 3.169956 18 H 4.079411 3.619335 3.783352 4.499843 4.140056 19 C 5.186227 3.004350 2.555594 4.006608 3.547604 20 C 4.601182 3.547604 3.452767 4.618990 3.004350 21 O 5.163066 4.412089 4.324714 5.418098 3.534551 22 O 6.154324 3.534551 2.853432 4.359707 4.412089 23 O 5.456565 3.330984 2.828432 4.372553 3.330984 11 12 13 14 15 11 H 0.000000 12 H 1.749730 0.000000 13 H 2.509894 2.544509 0.000000 14 H 4.205051 4.198637 4.832067 0.000000 15 C 2.905968 3.779947 2.461584 3.635558 0.000000 16 H 3.783352 4.499843 2.611607 4.401392 1.086975 17 C 3.454594 4.208017 3.635558 2.461584 1.481331 18 H 4.520277 5.122959 4.401392 2.611607 2.242635 19 C 3.452767 4.618990 4.468117 2.984434 2.373139 20 C 2.555594 4.006608 2.984434 4.468117 1.497350 21 O 2.853432 4.359707 3.114038 5.600034 2.443170 22 O 4.324714 5.418098 5.600034 3.114038 3.551083 23 O 2.828432 4.372553 4.079197 4.079197 2.359041 16 17 18 19 20 16 H 0.000000 17 C 2.242635 0.000000 18 H 2.597596 1.086975 0.000000 19 C 3.275664 1.497350 2.187669 0.000000 20 C 2.187669 2.373139 3.275664 2.288300 0.000000 21 O 2.804426 3.551083 4.417054 3.420492 1.200353 22 O 4.417054 2.443170 2.804426 1.200353 3.420492 23 O 3.254059 2.359041 3.254059 1.399989 1.399989 21 22 23 21 O 0.000000 22 O 4.483205 0.000000 23 O 2.269224 2.269224 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2210314 0.8819828 0.6708727 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 820.7928878435 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= 8.10D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000141 0.000188 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000025 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.702882427 A.U. after 12 cycles NFock= 12 Conv=0.37D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.97D-01 1.04D-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= 2.24D-02 5.38D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-07 6.11D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.55D-10 2.21D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.00D-13 8.21D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.28D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 0.002970373 0.000656488 -0.003153694 2 6 0.015676879 -0.028654227 -0.007689970 3 6 0.015676879 -0.028654227 0.007689970 4 6 0.002970373 0.000656488 0.003153694 5 1 -0.001878310 0.001694077 0.000281161 6 1 -0.001878310 0.001694077 -0.000281161 7 6 0.002288501 -0.000678370 -0.000317250 8 1 -0.000699991 0.000277798 -0.000106338 9 1 0.001293266 0.000637565 0.000271460 10 6 0.002288501 -0.000678370 0.000317250 11 1 -0.000699991 0.000277798 0.000106338 12 1 0.001293266 0.000637565 -0.000271460 13 1 0.000473139 -0.000967068 0.000507302 14 1 0.000473139 -0.000967068 -0.000507302 15 6 -0.020984631 0.025690667 -0.008519999 16 1 -0.000435906 -0.000334811 0.000942818 17 6 -0.020984631 0.025690667 0.008519999 18 1 -0.000435906 -0.000334811 -0.000942818 19 6 -0.002507763 0.003303844 0.001069129 20 6 -0.002507763 0.003303844 -0.001069129 21 8 0.001195347 -0.001476399 0.000515456 22 8 0.001195347 -0.001476399 -0.000515456 23 8 0.005218193 -0.000299125 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028654227 RMS 0.008291108 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 = 0.000003168 at pt 28 Maximum DWI gradient std dev = 0.002937490 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 2.23143 # 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 0.710760 2.406122 0.677222 2 6 0 -0.022718 1.318243 1.324394 3 6 0 -0.022718 1.318243 -1.324394 4 6 0 0.710760 2.406122 -0.677222 5 1 0 1.375858 3.044811 1.253573 6 1 0 1.375858 3.044811 -1.253573 7 6 0 -1.440503 1.096654 0.777538 8 1 0 -1.845330 0.162026 1.177116 9 1 0 -2.089307 1.895105 1.156161 10 6 0 -1.440503 1.096654 -0.777538 11 1 0 -1.845330 0.162026 -1.177116 12 1 0 -2.089307 1.895105 -1.156161 13 1 0 0.031262 1.282938 -2.412535 14 1 0 0.031262 1.282938 2.412535 15 6 0 0.993937 -0.209174 -0.745669 16 1 0 1.928966 -0.107135 -1.292353 17 6 0 0.993937 -0.209174 0.745669 18 1 0 1.928966 -0.107135 1.292353 19 6 0 0.177684 -1.403524 1.144780 20 6 0 0.177684 -1.403524 -1.144780 21 8 0 -0.078889 -1.817962 -2.241355 22 8 0 -0.078889 -1.817962 2.241355 23 8 0 -0.395734 -1.969198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462978 0.000000 3 C 2.393311 2.648788 0.000000 4 C 1.354443 2.393311 1.462978 0.000000 5 H 1.087410 2.223076 3.403376 2.139684 0.000000 6 H 2.139684 3.403376 2.223076 1.087410 2.507147 7 C 2.520456 1.535665 2.545061 2.908429 3.457428 8 H 3.437943 2.163433 3.303983 3.874032 4.323464 9 H 2.886329 2.152177 3.279743 3.385676 3.652216 10 C 2.908429 2.545061 1.535665 2.520456 3.981534 11 H 3.874032 3.303983 2.163433 3.437943 4.959309 12 H 3.385676 3.279743 2.152177 2.886329 4.374473 13 H 3.357061 3.737486 1.090051 2.175908 4.283980 14 H 2.175908 1.090051 3.737486 3.357061 2.501065 15 C 2.990749 2.766180 1.923931 2.631473 3.838131 16 H 3.417560 3.562042 2.416982 2.859874 4.089308 17 C 2.631473 1.923931 2.766180 2.990749 3.315456 18 H 2.859874 2.416982 3.562042 3.417560 3.200344 19 C 3.875072 2.735038 3.680353 4.256438 4.608160 20 C 4.256438 3.680353 2.735038 3.875072 5.193785 21 O 5.194663 4.749053 3.267989 4.573068 6.162579 22 O 4.573068 3.267989 4.749053 5.194663 5.170934 23 O 4.563594 3.563766 3.563766 4.563594 5.463541 6 7 8 9 10 6 H 0.000000 7 C 3.981534 0.000000 8 H 4.959309 1.094110 0.000000 9 H 4.374473 1.096279 1.750293 0.000000 10 C 3.457428 1.555076 2.204107 2.190357 0.000000 11 H 4.323464 2.204107 2.354232 2.916722 1.094110 12 H 3.652216 2.190357 2.916722 2.312323 1.096279 13 H 2.501065 3.518147 4.202813 4.196088 2.207716 14 H 4.283980 2.207716 2.510837 2.539693 3.518147 15 C 3.315456 3.154654 3.449106 4.189432 2.762734 16 H 3.200344 4.133628 4.518411 5.113777 3.614895 17 C 3.838131 2.762734 2.895751 3.755381 3.154654 18 H 4.089308 3.614895 3.785636 4.491552 4.133628 19 C 5.193785 3.000714 2.558237 4.002540 3.544675 20 C 4.608160 3.544675 3.454668 4.616766 3.000714 21 O 5.170934 4.411654 4.327425 5.419572 3.534365 22 O 6.162579 3.534365 2.858894 4.359621 4.411654 23 O 5.463541 3.331000 2.833558 4.374670 3.331000 11 12 13 14 15 11 H 0.000000 12 H 1.750293 0.000000 13 H 2.510837 2.539693 0.000000 14 H 4.202813 4.196088 4.825071 0.000000 15 C 2.895751 3.755381 2.435484 3.623175 0.000000 16 H 3.785636 4.491552 2.605454 4.388597 1.087913 17 C 3.449106 4.189432 3.623175 2.435484 1.491339 18 H 4.518411 5.113777 4.388597 2.605454 2.244600 19 C 3.454668 4.616766 4.460158 2.974175 2.380450 20 C 2.558237 4.002540 2.974175 4.460158 1.500677 21 O 2.858894 4.359621 3.107574 5.593425 2.444633 22 O 4.327425 5.419572 5.593425 3.107574 3.558296 23 O 2.833558 4.374670 4.071737 4.071737 2.363238 16 17 18 19 20 16 H 0.000000 17 C 2.244600 0.000000 18 H 2.584706 1.087913 0.000000 19 C 3.269133 1.500677 2.183894 0.000000 20 C 2.183894 2.380450 3.269133 2.289561 0.000000 21 O 2.803393 3.558296 4.409706 3.421038 1.200027 22 O 4.409706 2.444633 2.803393 1.200027 3.421038 23 O 3.246796 2.363238 3.246796 1.399756 1.399756 21 22 23 21 O 0.000000 22 O 4.482710 0.000000 23 O 2.268686 2.268686 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2243609 0.8850733 0.6720716 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 821.7165094449 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= 8.12D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000160 0.000205 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000030 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.708777230 A.U. after 12 cycles NFock= 12 Conv=0.36D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.96D-01 9.56D-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= 2.23D-02 5.47D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-07 6.71D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.34D-10 2.21D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.77D-13 7.97D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.94D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.003093580 0.000250862 -0.002934938 2 6 0.016887618 -0.030299514 -0.008127402 3 6 0.016887618 -0.030299514 0.008127402 4 6 0.003093580 0.000250862 0.002934938 5 1 -0.002110369 0.001796256 0.000329469 6 1 -0.002110369 0.001796256 -0.000329469 7 6 0.002779371 -0.000832188 -0.000334699 8 1 -0.000751697 0.000308730 -0.000108909 9 1 0.001441645 0.000679212 0.000296153 10 6 0.002779371 -0.000832188 0.000334699 11 1 -0.000751697 0.000308730 0.000108909 12 1 0.001441645 0.000679212 -0.000296153 13 1 0.000542466 -0.001076025 0.000552990 14 1 0.000542466 -0.001076025 -0.000552990 15 6 -0.022670013 0.027390437 -0.008676426 16 1 -0.000576007 -0.000183625 0.001027661 17 6 -0.022670013 0.027390437 0.008676426 18 1 -0.000576007 -0.000183625 -0.001027661 19 6 -0.003001038 0.003808722 0.001096621 20 6 -0.003001038 0.003808722 -0.001096621 21 8 0.001393408 -0.001575963 0.000627114 22 8 0.001393408 -0.001575963 -0.000627114 23 8 0.005942074 -0.000533807 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030299514 RMS 0.008841810 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 = 0.000003571 at pt 19 Maximum DWI gradient std dev = 0.002604398 at pt 25 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 2.51036 # 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 0.712457 2.406113 0.675611 2 6 0 -0.013157 1.301218 1.319825 3 6 0 -0.013157 1.301218 -1.319825 4 6 0 0.712457 2.406113 -0.675611 5 1 0 1.361668 3.057164 1.256163 6 1 0 1.361668 3.057164 -1.256163 7 6 0 -1.438826 1.096152 0.777347 8 1 0 -1.850387 0.164100 1.176423 9 1 0 -2.079494 1.899769 1.158186 10 6 0 -1.438826 1.096152 -0.777347 11 1 0 -1.850387 0.164100 -1.176423 12 1 0 -2.079494 1.899769 -1.158186 13 1 0 0.035050 1.275546 -2.408946 14 1 0 0.035050 1.275546 2.408946 15 6 0 0.981015 -0.193733 -0.750422 16 1 0 1.925288 -0.107789 -1.285689 17 6 0 0.981015 -0.193733 0.750422 18 1 0 1.925288 -0.107789 1.285689 19 6 0 0.175898 -1.401286 1.145386 20 6 0 0.175898 -1.401286 -1.145386 21 8 0 -0.078271 -1.818628 -2.241073 22 8 0 -0.078271 -1.818628 2.241073 23 8 0 -0.393135 -1.969471 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470483 0.000000 3 C 2.393549 2.639651 0.000000 4 C 1.351222 2.393549 1.470483 0.000000 5 H 1.087374 2.231041 3.407228 2.139414 0.000000 6 H 2.139414 3.407228 2.231041 1.087374 2.512326 7 C 2.520787 1.539112 2.544153 2.907766 3.452187 8 H 3.441744 2.165413 3.301470 3.876186 4.323595 9 H 2.878238 2.157346 3.281547 3.378489 3.631908 10 C 2.907766 2.544153 1.539112 2.520787 3.977876 11 H 3.876186 3.301470 2.165413 3.441744 4.960301 12 H 3.378489 3.281547 2.157346 2.878238 4.360073 13 H 3.354334 3.729172 1.090490 2.177501 4.285686 14 H 2.177501 1.090490 3.729172 3.354334 2.502596 15 C 2.977396 2.740288 1.883474 2.614750 3.839219 16 H 3.411357 3.539996 2.396671 2.857071 4.098244 17 C 2.614750 1.883474 2.740288 2.977396 3.311948 18 H 2.857071 2.396671 3.539996 3.411357 3.214881 19 C 3.873612 2.714719 3.662859 4.254435 4.614769 20 C 4.254435 3.662859 2.714719 3.873612 5.201083 21 O 5.194298 4.734730 3.253671 4.574315 6.170691 22 O 4.574315 3.253671 4.734730 5.194298 5.178496 23 O 4.563389 3.547355 3.547355 4.563389 5.470314 6 7 8 9 10 6 H 0.000000 7 C 3.977876 0.000000 8 H 4.960301 1.094242 0.000000 9 H 4.360073 1.096036 1.750820 0.000000 10 C 3.452187 1.554694 2.203479 2.191470 0.000000 11 H 4.323595 2.203479 2.352846 2.918122 1.094242 12 H 3.631908 2.191470 2.918122 2.316371 1.096036 13 H 2.502596 3.515246 4.200602 4.193493 2.206039 14 H 4.285686 2.206039 2.511832 2.534828 3.515246 15 C 3.311948 3.139030 3.443489 4.170402 2.742291 16 H 3.214881 4.125876 4.515710 5.103047 3.609037 17 C 3.839219 2.742291 2.885543 3.730381 3.139030 18 H 4.098244 3.609037 3.787028 4.481610 4.125876 19 C 5.201083 2.996662 2.560709 3.997990 3.541389 20 C 4.614769 3.541389 3.456453 4.614131 2.996662 21 O 5.178496 4.411112 4.330229 5.420916 3.534055 22 O 6.170691 3.534055 2.864452 4.359360 4.411112 23 O 5.470314 3.331033 2.838958 4.376782 3.331033 11 12 13 14 15 11 H 0.000000 12 H 1.750820 0.000000 13 H 2.511832 2.534828 0.000000 14 H 4.200602 4.193493 4.817893 0.000000 15 C 2.885543 3.730381 2.409219 3.610434 0.000000 16 H 3.787028 4.481610 2.597753 4.374580 1.088829 17 C 3.443489 4.170402 3.610434 2.409219 1.500843 18 H 4.515710 5.103047 4.374580 2.597753 2.246060 19 C 3.456453 4.614131 4.451803 2.963419 2.387569 20 C 2.560709 3.997990 2.963419 4.451803 1.504126 21 O 2.864452 4.359360 3.100796 5.586540 2.446306 22 O 4.330229 5.420916 5.586540 3.100796 3.565307 23 O 2.838958 4.376782 4.064050 4.064050 2.367418 16 17 18 19 20 16 H 0.000000 17 C 2.246060 0.000000 18 H 2.571378 1.088829 0.000000 19 C 3.262457 1.504126 2.180180 0.000000 20 C 2.180180 2.387569 3.262457 2.290773 0.000000 21 O 2.802495 3.565307 4.402189 3.421532 1.199710 22 O 4.402189 2.446306 2.802495 1.199710 3.421532 23 O 3.239435 2.367418 3.239435 1.399480 1.399480 21 22 23 21 O 0.000000 22 O 4.482145 0.000000 23 O 2.268105 2.268105 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2278040 0.8882354 0.6732781 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 822.6906298202 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= 8.11D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000177 0.000221 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000035 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.714984574 A.U. after 11 cycles NFock= 11 Conv=0.94D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.96D-01 8.67D-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= 2.20D-02 5.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.47D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-07 7.10D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.04D-10 2.24D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.52D-13 7.54D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.71D-16 1.90D-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 0.003125937 -0.000257720 -0.002622337 2 6 0.017663765 -0.031102629 -0.008327064 3 6 0.017663765 -0.031102629 0.008327064 4 6 0.003125937 -0.000257720 0.002622337 5 1 -0.002313273 0.001846482 0.000368664 6 1 -0.002313273 0.001846482 -0.000368664 7 6 0.003287311 -0.000984750 -0.000337030 8 1 -0.000786394 0.000337682 -0.000105848 9 1 0.001571142 0.000707763 0.000311154 10 6 0.003287311 -0.000984750 0.000337030 11 1 -0.000786394 0.000337682 0.000105848 12 1 0.001571142 0.000707763 -0.000311154 13 1 0.000612159 -0.001175127 0.000584902 14 1 0.000612159 -0.001175127 -0.000584902 15 6 -0.023853895 0.028349779 -0.008504176 16 1 -0.000717398 -0.000008369 0.001092477 17 6 -0.023853895 0.028349779 0.008504176 18 1 -0.000717398 -0.000008369 -0.001092477 19 6 -0.003495644 0.004318818 0.001092932 20 6 -0.003495644 0.004318818 -0.001092932 21 8 0.001594255 -0.001639704 0.000739131 22 8 0.001594255 -0.001639704 -0.000739131 23 8 0.006624070 -0.000784448 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031102629 RMS 0.009166682 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 = 0.000003955 at pt 19 Maximum DWI gradient std dev = 0.002388915 at pt 25 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 2.78929 # 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 0.714105 2.405806 0.674230 2 6 0 -0.003538 1.284410 1.315328 3 6 0 -0.003538 1.284410 -1.315328 4 6 0 0.714105 2.405806 -0.674230 5 1 0 1.346643 3.069393 1.258919 6 1 0 1.346643 3.069393 -1.258919 7 6 0 -1.436916 1.095584 0.777163 8 1 0 -1.855485 0.166295 1.175787 9 1 0 -2.069170 1.904459 1.160221 10 6 0 -1.436916 1.095584 -0.777163 11 1 0 -1.855485 0.166295 -1.175787 12 1 0 -2.069170 1.904459 -1.160221 13 1 0 0.039179 1.267752 -2.405284 14 1 0 0.039179 1.267752 2.405284 15 6 0 0.967923 -0.178362 -0.754884 16 1 0 1.920765 -0.107278 -1.278804 17 6 0 0.967923 -0.178362 0.754884 18 1 0 1.920765 -0.107278 1.278804 19 6 0 0.173894 -1.398833 1.145968 20 6 0 0.173894 -1.398833 -1.145968 21 8 0 -0.077588 -1.819296 -2.240752 22 8 0 -0.077588 -1.819296 2.240752 23 8 0 -0.390335 -1.969840 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477683 0.000000 3 C 2.393925 2.630655 0.000000 4 C 1.348460 2.393925 1.477683 0.000000 5 H 1.087343 2.238824 3.411144 2.139513 0.000000 6 H 2.139513 3.411144 2.238824 1.087343 2.517839 7 C 2.520748 1.542676 2.543373 2.906908 3.446188 8 H 3.445251 2.167800 3.299324 3.878242 4.323021 9 H 2.869522 2.162257 3.283236 3.370932 3.610345 10 C 2.906908 2.543373 1.542676 2.520748 3.973633 11 H 3.878242 3.299324 2.167800 3.445251 4.960785 12 H 3.370932 3.283236 2.162257 2.869522 4.344778 13 H 3.351730 3.720894 1.090920 2.178816 4.287395 14 H 2.178816 1.090920 3.720894 3.351730 2.503902 15 C 2.963901 2.714630 1.843241 2.597855 3.840149 16 H 3.403815 3.516996 2.375095 2.852565 4.106202 17 C 2.597855 1.843241 2.714630 2.963901 3.308382 18 H 2.852565 2.375095 3.516996 3.403815 3.228196 19 C 3.871646 2.694431 3.645443 4.252085 4.620946 20 C 4.252085 3.645443 2.694431 3.871646 5.208058 21 O 5.193783 4.720612 3.239581 4.575178 6.178625 22 O 4.575178 3.239581 4.720612 5.193783 5.185721 23 O 4.562965 3.531266 3.531266 4.562965 5.476845 6 7 8 9 10 6 H 0.000000 7 C 3.973633 0.000000 8 H 4.960785 1.094385 0.000000 9 H 4.344778 1.095790 1.751318 0.000000 10 C 3.446188 1.554327 2.202906 2.192597 0.000000 11 H 4.323021 2.202906 2.351574 2.919556 1.094385 12 H 3.610345 2.192597 2.919556 2.320442 1.095790 13 H 2.503902 3.512331 4.198455 4.190866 2.204376 14 H 4.287395 2.204376 2.512891 2.529963 3.512331 15 C 3.308382 3.123037 3.437719 4.150868 2.721523 16 H 3.228196 4.116783 4.512197 5.090728 3.601742 17 C 3.840149 2.721523 2.875340 3.704913 3.123037 18 H 4.106202 3.601742 3.787548 4.469981 4.116783 19 C 5.208058 2.992130 2.562985 3.992903 3.537692 20 C 4.620946 3.537692 3.458114 4.611028 2.992130 21 O 5.185721 4.410455 4.333155 5.422118 3.533609 22 O 6.178625 3.533609 2.870129 4.358933 4.410455 23 O 5.476845 3.331087 2.844681 4.378902 3.331087 11 12 13 14 15 11 H 0.000000 12 H 1.751318 0.000000 13 H 2.512891 2.529963 0.000000 14 H 4.198455 4.190866 4.810567 0.000000 15 C 2.875340 3.704913 2.382778 3.597286 0.000000 16 H 3.787548 4.469981 2.588441 4.359309 1.089703 17 C 3.437719 4.150868 3.597286 2.382778 1.509767 18 H 4.512197 5.090728 4.359309 2.588441 2.246964 19 C 3.458114 4.611028 4.442996 2.952067 2.394425 20 C 2.562985 3.992903 2.952067 4.442996 1.507640 21 O 2.870129 4.358933 3.093633 5.579350 2.448176 22 O 4.333155 5.422118 5.579350 3.093633 3.572057 23 O 2.844681 4.378902 4.056090 4.056090 2.371520 16 17 18 19 20 16 H 0.000000 17 C 2.246964 0.000000 18 H 2.557608 1.089703 0.000000 19 C 3.255640 1.507640 2.176538 0.000000 20 C 2.176538 2.394425 3.255640 2.291936 0.000000 21 O 2.801743 3.572057 4.394507 3.421974 1.199410 22 O 4.394507 2.448176 2.801743 1.199410 3.421974 23 O 3.231975 2.371520 3.231975 1.399159 1.399159 21 22 23 21 O 0.000000 22 O 4.481505 0.000000 23 O 2.267476 2.267476 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2313778 0.8914833 0.6744976 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 823.7224757334 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= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000193 0.000237 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000039 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.721345403 A.U. after 11 cycles NFock= 11 Conv=0.84D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.95D-01 7.78D-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= 2.16D-02 5.56D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-07 7.22D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.72D-10 2.17D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.29D-13 6.96D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.44D-16 1.90D-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 0.003072438 -0.000834838 -0.002251392 2 6 0.017930534 -0.031003423 -0.008264207 3 6 0.017930534 -0.031003423 0.008264207 4 6 0.003072438 -0.000834838 0.002251392 5 1 -0.002479218 0.001844032 0.000395446 6 1 -0.002479218 0.001844032 -0.000395446 7 6 0.003790488 -0.001118638 -0.000323870 8 1 -0.000800024 0.000363597 -0.000097128 9 1 0.001674451 0.000722211 0.000314560 10 6 0.003790488 -0.001118638 0.000323870 11 1 -0.000800024 0.000363597 0.000097128 12 1 0.001674451 0.000722211 -0.000314560 13 1 0.000677243 -0.001257631 0.000599150 14 1 0.000677243 -0.001257631 -0.000599150 15 6 -0.024462810 0.028481756 -0.008014559 16 1 -0.000846902 0.000174197 0.001134688 17 6 -0.024462810 0.028481756 0.008014559 18 1 -0.000846902 0.000174197 -0.001134688 19 6 -0.003969106 0.004809969 0.001060504 20 6 -0.003969106 0.004809969 -0.001060504 21 8 0.001790520 -0.001662530 0.000845747 22 8 0.001790520 -0.001662530 -0.000845747 23 8 0.007244771 -0.001037404 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031003423 RMS 0.009243314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004362 at pt 19 Maximum DWI gradient std dev = 0.002304438 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 3.06822 # 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 0.715705 2.405172 0.673057 2 6 0 0.006106 1.267857 1.310924 3 6 0 0.006106 1.267857 -1.310924 4 6 0 0.715705 2.405172 -0.673057 5 1 0 1.330660 3.081507 1.261831 6 1 0 1.330660 3.081507 -1.261831 7 6 0 -1.434736 1.094952 0.776990 8 1 0 -1.860615 0.168644 1.175226 9 1 0 -2.058260 1.909209 1.162244 10 6 0 -1.434736 1.094952 -0.776990 11 1 0 -1.860615 0.168644 -1.175226 12 1 0 -2.058260 1.909209 -1.162244 13 1 0 0.043706 1.259482 -2.401574 14 1 0 0.043706 1.259482 2.401574 15 6 0 0.954635 -0.163107 -0.759017 16 1 0 1.915420 -0.105622 -1.271674 17 6 0 0.954635 -0.163107 0.759017 18 1 0 1.915420 -0.105622 1.271674 19 6 0 0.171638 -1.396120 1.146527 20 6 0 0.171638 -1.396120 -1.146527 21 8 0 -0.076825 -1.819965 -2.240390 22 8 0 -0.076825 -1.819965 2.240390 23 8 0 -0.387292 -1.970311 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484550 0.000000 3 C 2.394410 2.621848 0.000000 4 C 1.346115 2.394410 1.484550 0.000000 5 H 1.087315 2.246370 3.415090 2.139951 0.000000 6 H 2.139951 3.415090 2.246370 1.087315 2.523662 7 C 2.520292 1.546288 2.542697 2.905806 3.439314 8 H 3.448427 2.170560 3.297553 3.880158 4.321632 9 H 2.860099 2.166806 3.284737 3.362914 3.587336 10 C 2.905806 2.542697 1.546288 2.520292 3.968703 11 H 3.880158 3.297553 2.170560 3.448427 4.960670 12 H 3.362914 3.284737 2.166806 2.860099 4.328418 13 H 3.349261 3.712698 1.091330 2.179899 4.289121 14 H 2.179899 1.091330 3.712698 3.349261 2.505003 15 C 2.950251 2.689242 1.803321 2.580801 3.840930 16 H 3.394905 3.493099 2.352332 2.846356 4.113196 17 C 2.580801 1.803321 2.689242 2.950251 3.304805 18 H 2.846356 2.352332 3.493099 3.394905 3.240345 19 C 3.869108 2.674173 3.628118 4.249319 4.626637 20 C 4.249319 3.628118 2.674173 3.869108 5.214658 21 O 5.193078 4.706735 3.225745 4.575633 6.186355 22 O 4.575633 3.225745 4.706735 5.193078 5.192593 23 O 4.562286 3.515539 3.515539 4.562286 5.483105 6 7 8 9 10 6 H 0.000000 7 C 3.968703 0.000000 8 H 4.960670 1.094537 0.000000 9 H 4.328418 1.095544 1.751798 0.000000 10 C 3.439314 1.553981 2.202400 2.193724 0.000000 11 H 4.321632 2.202400 2.350452 2.921026 1.094537 12 H 3.587336 2.193724 2.921026 2.324487 1.095544 13 H 2.505003 3.509435 4.196411 4.188222 2.202756 14 H 4.289121 2.202756 2.514020 2.525143 3.509435 15 C 3.304805 3.106626 3.431761 4.130772 2.700394 16 H 3.240345 4.106330 4.507880 5.076774 3.592998 17 C 3.840930 2.700394 2.865121 3.678943 3.106626 18 H 4.113196 3.592998 3.787210 4.456642 4.106330 19 C 5.214658 2.987044 2.565026 3.987216 3.533525 20 C 4.626637 3.533525 3.459635 4.607393 2.987044 21 O 5.192593 4.409677 4.336231 5.423167 3.533016 22 O 6.186355 3.533016 2.875943 4.358351 4.409677 23 O 5.483105 3.331169 2.850783 4.381052 3.331169 11 12 13 14 15 11 H 0.000000 12 H 1.751798 0.000000 13 H 2.514020 2.525143 0.000000 14 H 4.196411 4.188222 4.803149 0.000000 15 C 2.865121 3.678943 2.356172 3.583698 0.000000 16 H 3.787210 4.456642 2.577499 4.342762 1.090518 17 C 3.431761 4.130772 3.583698 2.356172 1.518033 18 H 4.507880 5.076774 4.342762 2.577499 2.247247 19 C 3.459635 4.607393 4.433691 2.940022 2.400938 20 C 2.565026 3.987216 2.940022 4.433691 1.511148 21 O 2.875943 4.358351 3.086018 5.571836 2.450215 22 O 4.336231 5.423167 5.571836 3.086018 3.578481 23 O 2.850783 4.381052 4.047824 4.047824 2.375470 16 17 18 19 20 16 H 0.000000 17 C 2.247247 0.000000 18 H 2.543348 1.090518 0.000000 19 C 3.248670 1.511148 2.172975 0.000000 20 C 2.172975 2.400938 3.248670 2.293055 0.000000 21 O 2.801147 3.578481 4.386639 3.422366 1.199131 22 O 4.386639 2.450215 2.801147 1.199131 3.422366 23 O 3.224391 2.375470 3.224391 1.398793 1.398793 21 22 23 21 O 0.000000 22 O 4.480780 0.000000 23 O 2.266791 2.266791 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2351019 0.8948324 0.6757351 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 824.8198347132 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= 8.04D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000209 0.000252 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.727684968 A.U. after 12 cycles NFock= 12 Conv=0.31D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.95D-01 7.49D-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= 2.11D-02 5.59D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-07 7.14D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.44D-10 1.96D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.12D-13 6.71D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.34D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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. Calling FoFJK, ICntrl= 100127 FMM=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 0.002937800 -0.001440402 -0.001852030 2 6 0.017611886 -0.029940874 -0.007913934 3 6 0.017611886 -0.029940874 0.007913934 4 6 0.002937800 -0.001440402 0.001852030 5 1 -0.002599652 0.001789126 0.000406554 6 1 -0.002599652 0.001789126 -0.000406554 7 6 0.004264078 -0.001215654 -0.000296480 8 1 -0.000788367 0.000385009 -0.000082924 9 1 0.001742860 0.000721119 0.000304521 10 6 0.004264078 -0.001215654 0.000296480 11 1 -0.000788367 0.000385009 0.000082924 12 1 0.001742860 0.000721119 -0.000304521 13 1 0.000731186 -0.001314819 0.000591588 14 1 0.000731186 -0.001314819 -0.000591588 15 6 -0.024416578 0.027701774 -0.007224838 16 1 -0.000950998 0.000345242 0.001152183 17 6 -0.024416578 0.027701774 0.007224838 18 1 -0.000950998 0.000345242 -0.001152183 19 6 -0.004396120 0.005248080 0.001001816 20 6 -0.004396120 0.005248080 -0.001001816 21 8 0.001973328 -0.001638169 0.000941216 22 8 0.001973328 -0.001638169 -0.000941216 23 8 0.007781154 -0.001280868 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029940874 RMS 0.009048739 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= -0.0000549264 Current lowest Hessian eigenvalue = 0.0002668125 Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004814 at pt 19 Maximum DWI gradient std dev = 0.002331457 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 = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.34715 # 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 0.717260 2.404174 0.672072 2 6 0 0.015730 1.251607 1.306649 3 6 0 0.015730 1.251607 -1.306649 4 6 0 0.717260 2.404174 -0.672072 5 1 0 1.313531 3.093543 1.264888 6 1 0 1.313531 3.093543 -1.264888 7 6 0 -1.432230 1.094260 0.776830 8 1 0 -1.865756 0.171187 1.174761 9 1 0 -2.046671 1.914062 1.164219 10 6 0 -1.432230 1.094260 -0.776830 11 1 0 -1.865756 0.171187 -1.174761 12 1 0 -2.046671 1.914062 -1.164219 13 1 0 0.048685 1.250666 -2.397859 14 1 0 0.048685 1.250666 2.397859 15 6 0 0.941119 -0.148031 -0.762775 16 1 0 1.909277 -0.102869 -1.264248 17 6 0 0.941119 -0.148031 0.762775 18 1 0 1.909277 -0.102869 1.264248 19 6 0 0.169085 -1.393094 1.147065 20 6 0 0.169085 -1.393094 -1.147065 21 8 0 -0.075965 -1.820636 -2.239979 22 8 0 -0.075965 -1.820636 2.239979 23 8 0 -0.383943 -1.970897 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491054 0.000000 3 C 2.394972 2.613298 0.000000 4 C 1.344144 2.394972 1.491054 0.000000 5 H 1.087290 2.253610 3.419037 2.140696 0.000000 6 H 2.140696 3.419037 2.253610 1.087290 2.529775 7 C 2.519357 1.549857 2.542093 2.904394 3.431405 8 H 3.451217 2.173636 3.296164 3.881880 4.319277 9 H 2.849865 2.170860 3.285960 3.354324 3.562620 10 C 2.904394 2.542093 1.549857 2.519357 3.962947 11 H 3.881880 3.296164 2.173636 3.451217 4.959830 12 H 3.354324 3.285960 2.170860 2.849865 4.310765 13 H 3.346947 3.704655 1.091708 2.180806 4.290891 14 H 2.180806 1.091708 3.704655 3.346947 2.505924 15 C 2.936435 2.664179 1.763840 2.563609 3.841603 16 H 3.384598 3.468376 2.328502 2.838457 4.119282 17 C 2.563609 1.763840 2.664179 2.936435 3.301305 18 H 2.838457 2.328502 3.468376 3.384598 3.251455 19 C 3.865923 2.653946 3.610911 4.246057 4.631797 20 C 4.246057 3.610911 2.653946 3.865923 5.220841 21 O 5.192135 4.693150 3.212194 4.575648 6.193863 22 O 4.575648 3.212194 4.693150 5.192135 5.199102 23 O 4.561313 3.500229 3.500229 4.561313 5.489072 6 7 8 9 10 6 H 0.000000 7 C 3.962947 0.000000 8 H 4.959830 1.094695 0.000000 9 H 4.310765 1.095300 1.752271 0.000000 10 C 3.431405 1.553661 2.201980 2.194832 0.000000 11 H 4.319277 2.201980 2.349521 2.922528 1.094695 12 H 3.562620 2.194832 2.922528 2.328439 1.095300 13 H 2.505924 3.506598 4.194517 4.185572 2.201206 14 H 4.290891 2.201206 2.515220 2.520412 3.506598 15 C 3.301305 3.089734 3.425565 4.110039 2.678856 16 H 3.251455 4.094483 4.502749 5.061125 3.582787 17 C 3.841603 2.678856 2.854852 3.652434 3.089734 18 H 4.119282 3.582787 3.786026 4.441569 4.094483 19 C 5.220841 2.981311 2.566773 3.980848 3.528812 20 C 4.631797 3.528812 3.460987 4.603139 2.981311 21 O 5.199102 4.408765 4.339488 5.424040 3.532262 22 O 6.193863 3.532262 2.881909 4.357627 4.408765 23 O 5.489072 3.331300 2.857334 4.383261 3.331300 11 12 13 14 15 11 H 0.000000 12 H 1.752271 0.000000 13 H 2.515220 2.520412 0.000000 14 H 4.194517 4.185572 4.795719 0.000000 15 C 2.854852 3.652434 2.329440 3.569650 0.000000 16 H 3.786026 4.441569 2.564943 4.324915 1.091258 17 C 3.425565 4.110039 3.569650 2.329440 1.525551 18 H 4.502749 5.061125 4.324915 2.564943 2.246819 19 C 3.460987 4.603139 4.423851 2.927191 2.407012 20 C 2.566773 3.980848 2.927191 4.423851 1.514561 21 O 2.881909 4.357627 3.077883 5.563989 2.452386 22 O 4.339488 5.424040 5.563989 3.077883 3.584494 23 O 2.857334 4.383261 4.039228 4.039228 2.379171 16 17 18 19 20 16 H 0.000000 17 C 2.246819 0.000000 18 H 2.528496 1.091258 0.000000 19 C 3.241509 1.514561 2.169488 0.000000 20 C 2.169488 2.407012 3.241509 2.294131 0.000000 21 O 2.800707 3.584494 4.378529 3.422705 1.198875 22 O 4.378529 2.452386 2.800707 1.198875 3.422705 23 O 3.216630 2.379171 3.216630 1.398376 1.398376 21 22 23 21 O 0.000000 22 O 4.479957 0.000000 23 O 2.266039 2.266039 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2390019 0.8983016 0.6769956 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 825.9918310358 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= 7.97D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000224 0.000268 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000047 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.733812099 A.U. after 12 cycles NFock= 12 Conv=0.30D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.94D-01 7.58D-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= 2.06D-02 5.61D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.19D-07 6.93D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.22D-10 1.71D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-13 6.61D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.25D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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. Calling FoFJK, ICntrl= 100127 FMM=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 0.002724855 -0.002028903 -0.001448160 2 6 0.016635600 -0.027851673 -0.007250151 3 6 0.016635600 -0.027851673 0.007250151 4 6 0.002724855 -0.002028903 0.001448160 5 1 -0.002664285 0.001682011 0.000398244 6 1 -0.002664285 0.001682011 -0.000398244 7 6 0.004677347 -0.001255877 -0.000256650 8 1 -0.000747786 0.000400012 -0.000063537 9 1 0.001765844 0.000702331 0.000278996 10 6 0.004677347 -0.001255877 0.000256650 11 1 -0.000747786 0.000400012 0.000063537 12 1 0.001765844 0.000702331 -0.000278996 13 1 0.000765879 -0.001335746 0.000558080 14 1 0.000765879 -0.001335746 -0.000558080 15 6 -0.023627486 0.025928981 -0.006157577 16 1 -0.001016369 0.000484103 0.001142560 17 6 -0.023627486 0.025928981 0.006157577 18 1 -0.001016369 0.000484103 -0.001142560 19 6 -0.004746692 0.005587269 0.000917465 20 6 -0.004746692 0.005587269 -0.000917465 21 8 0.002131350 -0.001559142 0.001018223 22 8 0.002131350 -0.001559142 -0.001018223 23 8 0.008203485 -0.001506733 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027851673 RMS 0.008559776 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 = 0.000005302 at pt 19 Maximum DWI gradient std dev = 0.002500241 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 = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.62606 # 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 0.718773 2.402762 0.671254 2 6 0 0.025269 1.235737 1.302557 3 6 0 0.025269 1.235737 -1.302557 4 6 0 0.718773 2.402762 -0.671254 5 1 0 1.294969 3.105576 1.268078 6 1 0 1.294969 3.105576 -1.268078 7 6 0 -1.429321 1.093516 0.776686 8 1 0 -1.870879 0.173982 1.174421 9 1 0 -2.034281 1.919073 1.166097 10 6 0 -1.429321 1.093516 -0.776686 11 1 0 -1.870879 0.173982 -1.174421 12 1 0 -2.034281 1.919073 -1.166097 13 1 0 0.054175 1.241231 -2.394202 14 1 0 0.054175 1.241231 2.394202 15 6 0 0.927332 -0.133224 -0.766097 16 1 0 1.902355 -0.099102 -1.256437 17 6 0 0.927332 -0.133224 0.766097 18 1 0 1.902355 -0.099102 1.256437 19 6 0 0.166168 -1.389688 1.147583 20 6 0 0.166168 -1.389688 -1.147583 21 8 0 -0.074979 -1.821307 -2.239509 22 8 0 -0.074979 -1.821307 2.239509 23 8 0 -0.380193 -1.971624 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497143 0.000000 3 C 2.395584 2.605114 0.000000 4 C 1.342508 2.395584 1.497143 0.000000 5 H 1.087267 2.260448 3.422952 2.141719 0.000000 6 H 2.141719 3.422952 2.260448 1.087267 2.536156 7 C 2.517846 1.553255 2.541518 2.902579 3.422223 8 H 3.453539 2.176952 3.295166 3.883332 4.315740 9 H 2.838684 2.174239 3.286783 3.345013 3.535830 10 C 2.902579 2.541518 1.553255 2.517846 3.956160 11 H 3.883332 3.295166 2.176952 3.453539 4.958088 12 H 3.345013 3.286783 2.174239 2.838684 4.291492 13 H 3.344827 3.696876 1.092042 2.181604 4.292744 14 H 2.181604 1.092042 3.696876 3.344827 2.506693 15 C 2.922447 2.639527 1.724981 2.546314 3.842246 16 H 3.372860 3.442920 2.303774 2.828892 4.124568 17 C 2.546314 1.724981 2.639527 2.922447 3.298025 18 H 2.828892 2.303774 3.442920 3.372860 3.261751 19 C 3.861986 2.633766 3.593869 4.242195 4.636390 20 C 4.242195 3.593869 2.633766 3.861986 5.226568 21 O 5.190890 4.679936 3.198976 4.575175 6.201137 22 O 4.575175 3.198976 4.679936 5.190890 5.205249 23 O 4.559996 3.485430 3.485430 4.559996 5.494739 6 7 8 9 10 6 H 0.000000 7 C 3.956160 0.000000 8 H 4.958088 1.094856 0.000000 9 H 4.291492 1.095062 1.752744 0.000000 10 C 3.422223 1.553372 2.201666 2.195888 0.000000 11 H 4.315740 2.201666 2.348842 2.924049 1.094856 12 H 3.535830 2.195888 2.924049 2.332194 1.095062 13 H 2.506693 3.503871 4.192842 4.182923 2.199759 14 H 4.292744 2.199759 2.516490 2.515822 3.503871 15 C 3.298025 3.072277 3.419060 4.088575 2.656843 16 H 3.261751 4.081176 4.496770 5.043689 3.571074 17 C 3.842246 2.656843 2.844483 3.625337 3.072277 18 H 4.124568 3.571074 3.783992 4.424736 4.081176 19 C 5.226568 2.974803 2.568140 3.973690 3.523450 20 C 4.636390 3.523450 3.462128 4.598150 2.974803 21 O 5.205249 4.407706 4.342966 5.424708 3.531329 22 O 6.201137 3.531329 2.888052 4.356778 4.407706 23 O 5.494739 3.331516 2.864444 4.385580 3.331516 11 12 13 14 15 11 H 0.000000 12 H 1.752744 0.000000 13 H 2.516490 2.515822 0.000000 14 H 4.192842 4.182923 4.788404 0.000000 15 C 2.844483 3.625337 2.302662 3.555140 0.000000 16 H 3.783992 4.424736 2.550837 4.305743 1.091910 17 C 3.419060 4.088575 3.555140 2.302662 1.532195 18 H 4.496770 5.043689 4.305743 2.550837 2.245547 19 C 3.462128 4.598150 4.413447 2.913474 2.412518 20 C 2.568140 3.973690 2.913474 4.413447 1.517763 21 O 2.888052 4.356778 3.069161 5.555817 2.454627 22 O 4.342966 5.424708 5.555817 3.069161 3.589975 23 O 2.864444 4.385580 4.030300 4.030300 2.382487 16 17 18 19 20 16 H 0.000000 17 C 2.245547 0.000000 18 H 2.512874 1.091910 0.000000 19 C 3.234079 1.517763 2.166057 0.000000 20 C 2.166057 2.412518 3.234079 2.295167 0.000000 21 O 2.800405 3.589975 4.370066 3.422987 1.198645 22 O 4.370066 2.454627 2.800405 1.198645 3.422987 23 O 3.208582 2.382487 3.208582 1.397894 1.397894 21 22 23 21 O 0.000000 22 O 4.479018 0.000000 23 O 2.265204 2.265204 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2431137 0.9019155 0.6782839 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 827.2498264238 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= 7.88D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000241 0.000284 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000051 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.739519378 A.U. after 11 cycles NFock= 11 Conv=0.99D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.94D-01 7.64D-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= 2.02D-02 5.63D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-04 1.60D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.06D-07 6.65D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-10 1.64D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-13 6.78D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.31D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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. Calling FoFJK, ICntrl= 100127 FMM=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 0.002432979 -0.002545711 -0.001057167 2 6 0.014945484 -0.024681617 -0.006247973 3 6 0.014945484 -0.024681617 0.006247973 4 6 0.002432979 -0.002545711 0.001057167 5 1 -0.002659371 0.001522288 0.000365682 6 1 -0.002659371 0.001522288 -0.000365682 7 6 0.004987642 -0.001215217 -0.000205060 8 1 -0.000675539 0.000406445 -0.000039669 9 1 0.001730018 0.000663199 0.000235851 10 6 0.004987642 -0.001215217 0.000205060 11 1 -0.000675539 0.000406445 0.000039669 12 1 0.001730018 0.000663199 -0.000235851 13 1 0.000771538 -0.001306691 0.000494856 14 1 0.000771538 -0.001306691 -0.000494856 15 6 -0.022003742 0.023094969 -0.004844425 16 1 -0.001030742 0.000568706 0.001102171 17 6 -0.022003742 0.023094969 0.004844425 18 1 -0.001030742 0.000568706 -0.001102171 19 6 -0.004982329 0.005766409 0.000806429 20 6 -0.004982329 0.005766409 -0.000806429 21 8 0.002249144 -0.001416178 0.001067107 22 8 0.002249144 -0.001416178 -0.001067107 23 8 0.008469834 -0.001713205 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024681617 RMS 0.007756360 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 = 0.000005787 at pt 19 Maximum DWI gradient std dev = 0.002888587 at pt 72 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 = 0.27890 NET REACTION COORDINATE UP TO THIS POINT = 3.90497 # 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 0.720243 2.400856 0.670586 2 6 0 0.034626 1.220376 1.298742 3 6 0 0.034626 1.220376 -1.298742 4 6 0 0.720243 2.400856 -0.670586 5 1 0 1.274532 3.117739 1.271378 6 1 0 1.274532 3.117739 -1.271378 7 6 0 -1.425888 1.092744 0.776562 8 1 0 -1.875937 0.177121 1.174249 9 1 0 -2.020930 1.924321 1.167788 10 6 0 -1.425888 1.092744 -0.776562 11 1 0 -1.875937 0.177121 -1.174249 12 1 0 -2.020930 1.924321 -1.167788 13 1 0 0.060241 1.231108 -2.390708 14 1 0 0.060241 1.231108 2.390708 15 6 0 0.913212 -0.118828 -0.768888 16 1 0 1.894657 -0.094477 -1.248099 17 6 0 0.913212 -0.118828 0.768888 18 1 0 1.894657 -0.094477 1.248099 19 6 0 0.162779 -1.385809 1.148080 20 6 0 0.162779 -1.385809 -1.148080 21 8 0 -0.073826 -1.821971 -2.238967 22 8 0 -0.073826 -1.821971 2.238967 23 8 0 -0.375890 -1.972546 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502726 0.000000 3 C 2.396217 2.597484 0.000000 4 C 1.341172 2.396217 1.502726 0.000000 5 H 1.087248 2.266738 3.426787 2.142984 0.000000 6 H 2.142984 3.426787 2.266738 1.087248 2.542756 7 C 2.515604 1.556298 2.540921 2.900219 3.411409 8 H 3.455260 2.180397 3.294589 3.884400 4.310698 9 H 2.826363 2.176695 3.287038 3.334776 3.506430 10 C 2.900219 2.540921 1.556298 2.515604 3.948029 11 H 3.884400 3.294589 2.180397 3.455260 4.955177 12 H 3.334776 3.287038 2.176695 2.826363 4.270111 13 H 3.342967 3.689554 1.092319 2.182368 4.294735 14 H 2.182368 1.092319 3.689554 3.342967 2.507345 15 C 2.908286 2.615430 1.687046 2.528974 3.842994 16 H 3.359656 3.416863 2.278403 2.817704 4.129243 17 C 2.528974 1.687046 2.615430 2.908286 3.295210 18 H 2.817704 2.278403 3.416863 3.359656 3.271609 19 C 3.857149 2.613679 3.577088 4.237587 4.640381 20 C 4.237587 3.577088 2.613679 3.857149 5.231798 21 O 5.189250 4.667229 3.186167 4.574127 6.208166 22 O 4.574127 3.186167 4.667229 5.189250 5.211049 23 O 4.558272 3.471312 3.471312 4.558272 5.500118 6 7 8 9 10 6 H 0.000000 7 C 3.948029 0.000000 8 H 4.955177 1.095018 0.000000 9 H 4.270111 1.094830 1.753218 0.000000 10 C 3.411409 1.553124 2.201494 2.196837 0.000000 11 H 4.310698 2.201494 2.348499 2.925555 1.095018 12 H 3.506430 2.196837 2.925555 2.335576 1.094830 13 H 2.507345 3.501331 4.191490 4.180276 2.198451 14 H 4.294735 2.198451 2.517825 2.511444 3.501331 15 C 3.295210 3.054130 3.412143 4.066246 2.634265 16 H 3.271609 4.066297 4.489868 5.024329 3.557789 17 C 3.842994 2.634265 2.833947 3.597606 3.054130 18 H 4.129243 3.557789 3.781084 4.406112 4.066297 19 C 5.231798 2.967341 2.569007 3.965594 3.517291 20 C 4.640381 3.517291 3.462993 4.592253 2.967341 21 O 5.211049 4.406479 4.346725 5.425118 3.530193 22 O 6.208166 3.530193 2.894408 4.355840 4.406479 23 O 5.500118 3.331899 2.872294 4.388105 3.331899 11 12 13 14 15 11 H 0.000000 12 H 1.753218 0.000000 13 H 2.517825 2.511444 0.000000 14 H 4.191490 4.180276 4.781415 0.000000 15 C 2.833947 3.597606 2.276002 3.540188 0.000000 16 H 3.781084 4.406112 2.535313 4.285227 1.092461 17 C 3.412143 4.066246 3.540188 2.276002 1.537776 18 H 4.489868 5.024329 4.285227 2.535313 2.243226 19 C 3.462993 4.592253 4.402475 2.898774 2.417262 20 C 2.569007 3.965594 2.898774 4.402475 1.520584 21 O 2.894408 4.355840 3.059786 5.547356 2.456842 22 O 4.346725 5.425118 5.547356 3.059786 3.594737 23 O 2.872294 4.388105 4.021081 4.021081 2.385213 16 17 18 19 20 16 H 0.000000 17 C 2.243226 0.000000 18 H 2.496199 1.092461 0.000000 19 C 3.226238 1.520584 2.162624 0.000000 20 C 2.162624 2.417262 3.226238 2.296159 0.000000 21 O 2.800175 3.594737 4.361054 3.423201 1.198438 22 O 4.361054 2.456842 2.800175 1.198438 3.423201 23 O 3.200044 2.385213 3.200044 1.397323 1.397323 21 22 23 21 O 0.000000 22 O 4.477934 0.000000 23 O 2.264264 2.264264 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2474896 0.9057071 0.6796035 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 828.6084420136 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= 7.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000260 0.000302 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000057 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.744586914 A.U. after 11 cycles NFock= 11 Conv=0.95D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.94D-01 7.68D-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= 1.98D-02 5.65D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-04 1.51D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.94D-07 6.31D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.93D-10 1.64D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.79D-13 6.91D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.37D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.002057225 -0.002917676 -0.000690514 2 6 0.012523972 -0.020415804 -0.004894226 3 6 0.012523972 -0.020415804 0.004894226 4 6 0.002057225 -0.002917676 0.000690514 5 1 -0.002565178 0.001307970 0.000302186 6 1 -0.002565178 0.001307970 -0.000302186 7 6 0.005130189 -0.001061349 -0.000140094 8 1 -0.000569759 0.000401665 -0.000013027 9 1 0.001618085 0.000600633 0.000173458 10 6 0.005130189 -0.001061349 0.000140094 11 1 -0.000569759 0.000401665 0.000013027 12 1 0.001618085 0.000600633 -0.000173458 13 1 0.000736789 -0.001210981 0.000399351 14 1 0.000736789 -0.001210981 -0.000399351 15 6 -0.019460432 0.019169838 -0.003340603 16 1 -0.000983199 0.000576386 0.001024742 17 6 -0.019460432 0.019169838 0.003340603 18 1 -0.000983199 0.000576386 -0.001024742 19 6 -0.005049840 0.005700727 0.000665150 20 6 -0.005049840 0.005700727 -0.000665150 21 8 0.002303746 -0.001197526 0.001073191 22 8 0.002303746 -0.001197526 -0.001073191 23 8 0.008516806 -0.001907767 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020415804 RMS 0.006629892 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 = 0.000006174 at pt 19 Maximum DWI gradient std dev = 0.003658736 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 = 0.27887 NET REACTION COORDINATE UP TO THIS POINT = 4.18384 # 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 0.721656 2.398334 0.670056 2 6 0 0.043653 1.205760 1.295381 3 6 0 0.043653 1.205760 -1.295381 4 6 0 0.721656 2.398334 -0.670056 5 1 0 1.251527 3.130251 1.274721 6 1 0 1.251527 3.130251 -1.274721 7 6 0 -1.421737 1.092003 0.776471 8 1 0 -1.880844 0.180758 1.174311 9 1 0 -2.006425 1.929932 1.169129 10 6 0 -1.421737 1.092003 -0.776471 11 1 0 -1.880844 0.180758 -1.174311 12 1 0 -2.006425 1.929932 -1.169129 13 1 0 0.066950 1.220265 -2.387563 14 1 0 0.066950 1.220265 2.387563 15 6 0 0.898670 -0.105102 -0.770992 16 1 0 1.886156 -0.089297 -1.239024 17 6 0 0.898670 -0.105102 0.770992 18 1 0 1.886156 -0.089297 1.239024 19 6 0 0.158739 -1.381330 1.148544 20 6 0 0.158739 -1.381330 -1.148544 21 8 0 -0.072432 -1.822611 -2.238333 22 8 0 -0.072432 -1.822611 2.238333 23 8 0 -0.370773 -1.973782 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507631 0.000000 3 C 2.396845 2.590763 0.000000 4 C 1.340112 2.396845 1.507631 0.000000 5 H 1.087237 2.272234 3.430459 2.144440 0.000000 6 H 2.144440 3.430459 2.272234 1.087237 2.549441 7 C 2.512361 1.558709 2.540252 2.897081 3.398389 8 H 3.456143 2.183799 3.294495 3.884886 4.303643 9 H 2.812633 2.177885 3.286496 3.323316 3.473639 10 C 2.897081 2.540252 1.558709 2.512361 3.938043 11 H 3.884886 3.294495 2.183799 3.456143 4.950658 12 H 3.323316 3.286496 2.177885 2.812633 4.245871 13 H 3.341485 3.683047 1.092527 2.183190 4.296928 14 H 2.183190 1.092527 3.683047 3.341485 2.507925 15 C 2.893984 2.592164 1.650576 2.511715 3.844081 16 H 3.344988 3.390457 2.252813 2.805011 4.133660 17 C 2.511715 1.650576 2.592164 2.893984 3.293290 18 H 2.805011 2.252813 3.390457 3.344988 3.281694 19 C 3.851193 2.593809 3.560766 4.232026 4.643756 20 C 4.232026 3.560766 2.593809 3.851193 5.236484 21 O 5.187068 4.655282 3.173904 4.572356 6.214922 22 O 4.572356 3.173904 4.655282 5.187068 5.216537 23 O 4.556070 3.458215 3.458215 4.556070 5.505263 6 7 8 9 10 6 H 0.000000 7 C 3.938043 0.000000 8 H 4.950658 1.095182 0.000000 9 H 4.245871 1.094607 1.753684 0.000000 10 C 3.398389 1.552943 2.201522 2.197577 0.000000 11 H 4.303643 2.201522 2.348622 2.926960 1.095182 12 H 3.473639 2.197577 2.926960 2.338258 1.094607 13 H 2.507925 3.499108 4.190636 4.177628 2.197329 14 H 4.296928 2.197329 2.519218 2.507408 3.499108 15 C 3.293290 3.035126 3.404647 4.042896 2.611011 16 H 3.281694 4.049672 4.481897 5.002866 3.542820 17 C 3.844081 2.611011 2.823133 3.569237 3.035126 18 H 4.133660 3.542820 3.777222 4.385699 4.049672 19 C 5.236484 2.958669 2.569179 3.956364 3.510123 20 C 4.643756 3.510123 3.463477 4.585194 2.958669 21 O 5.216537 4.405070 4.350860 5.425192 3.528829 22 O 6.214922 3.528829 2.901031 4.354894 4.405070 23 O 5.505263 3.332637 2.881208 4.391036 3.332637 11 12 13 14 15 11 H 0.000000 12 H 1.753684 0.000000 13 H 2.519218 2.507408 0.000000 14 H 4.190636 4.177628 4.775127 0.000000 15 C 2.823133 3.569237 2.249813 3.524887 0.000000 16 H 3.777222 4.385699 2.518651 4.263402 1.092901 17 C 3.404647 4.042896 3.524887 2.249813 1.541984 18 H 4.481897 5.002866 4.263402 2.518651 2.239540 19 C 3.463477 4.585194 4.390988 2.883035 2.420924 20 C 2.569179 3.956364 2.883035 4.390988 1.522761 21 O 2.901031 4.354894 3.049719 5.538722 2.458854 22 O 4.350860 5.425192 5.538722 3.049719 3.598460 23 O 2.881208 4.391036 4.011732 4.011732 2.387023 16 17 18 19 20 16 H 0.000000 17 C 2.239540 0.000000 18 H 2.478047 1.092901 0.000000 19 C 3.217732 1.522761 2.159052 0.000000 20 C 2.159052 2.420924 3.217732 2.297088 0.000000 21 O 2.799833 3.598460 4.351144 3.423318 1.198252 22 O 4.351144 2.458854 2.799833 1.198252 3.423318 23 O 3.190641 2.387023 3.190641 1.396616 1.396616 21 22 23 21 O 0.000000 22 O 4.476666 0.000000 23 O 2.263182 2.263182 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2522062 0.9097185 0.6809523 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 830.0857633433 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= 7.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000287 0.000323 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000063 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.748793804 A.U. after 12 cycles NFock= 12 Conv=0.37D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.94D-01 7.71D-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= 1.95D-02 5.69D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-04 1.42D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-07 5.90D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-10 1.62D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.72D-13 7.02D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.47D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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. Calling FoFJK, ICntrl= 100127 FMM=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 0.001589099 -0.003035310 -0.000354918 2 6 0.009438642 -0.015146685 -0.003217257 3 6 0.009438642 -0.015146685 0.003217257 4 6 0.001589099 -0.003035310 0.000354918 5 1 -0.002351968 0.001034163 0.000198695 6 1 -0.002351968 0.001034163 -0.000198695 7 6 0.005000799 -0.000750127 -0.000058864 8 1 -0.000430060 0.000381915 0.000012630 9 1 0.001407997 0.000511496 0.000092796 10 6 0.005000799 -0.000750127 0.000058864 11 1 -0.000430060 0.000381915 -0.000012630 12 1 0.001407997 0.000511496 -0.000092796 13 1 0.000649087 -0.001029632 0.000272457 14 1 0.000649087 -0.001029632 -0.000272457 15 6 -0.015947062 0.014226597 -0.001759969 16 1 -0.000865611 0.000486383 0.000899636 17 6 -0.015947062 0.014226597 0.001759969 18 1 -0.000865611 0.000486383 -0.000899636 19 6 -0.004868613 0.005267180 0.000488531 20 6 -0.004868613 0.005267180 -0.000488531 21 8 0.002257228 -0.000889318 0.001012213 22 8 0.002257228 -0.000889318 -0.001012213 23 8 0.008240924 -0.002113323 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015947062 RMS 0.005201622 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 = 0.000006267 at pt 28 Maximum DWI gradient std dev = 0.005197465 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 = 0.27880 NET REACTION COORDINATE UP TO THIS POINT = 4.46264 # 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 0.722951 2.395012 0.669664 2 6 0 0.052097 1.192375 1.292835 3 6 0 0.052097 1.192375 -1.292835 4 6 0 0.722951 2.395012 -0.669664 5 1 0 1.224896 3.143477 1.277900 6 1 0 1.224896 3.143477 -1.277900 7 6 0 -1.416553 1.091471 0.776445 8 1 0 -1.885399 0.185180 1.174701 9 1 0 -1.990603 1.936124 1.169797 10 6 0 -1.416553 1.091471 -0.776445 11 1 0 -1.885399 0.185180 -1.174701 12 1 0 -1.990603 1.936124 -1.169797 13 1 0 0.074342 1.208829 -2.385142 14 1 0 0.074342 1.208829 2.385142 15 6 0 0.883588 -0.092569 -0.772160 16 1 0 1.876776 -0.084264 -1.228927 17 6 0 0.883588 -0.092569 0.772160 18 1 0 1.876776 -0.084264 1.228927 19 6 0 0.153740 -1.376103 1.148941 20 6 0 0.153740 -1.376103 -1.148941 21 8 0 -0.070675 -1.823175 -2.237586 22 8 0 -0.070675 -1.823175 2.237586 23 8 0 -0.364360 -1.975635 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511531 0.000000 3 C 2.397453 2.585670 0.000000 4 C 1.339327 2.397453 1.511531 0.000000 5 H 1.087244 2.276505 3.433793 2.145962 0.000000 6 H 2.145962 3.433793 2.276505 1.087244 2.555801 7 C 2.507609 1.560056 2.539495 2.892738 3.382224 8 H 3.455708 2.186845 3.295006 3.884396 4.293729 9 H 2.797157 2.177366 3.284866 3.310222 3.436396 10 C 2.892738 2.539495 1.560056 2.507609 3.925343 11 H 3.884396 3.295006 2.186845 3.455708 4.943754 12 H 3.310222 3.284866 2.177366 2.797157 4.217624 13 H 3.340593 3.678081 1.092657 2.184168 4.299362 14 H 2.184168 1.092657 3.678081 3.340593 2.508510 15 C 2.879708 2.570343 1.616651 2.494869 3.845937 16 H 3.329080 3.364305 2.227857 2.791218 4.138531 17 C 2.494869 1.616651 2.570343 2.879708 3.293062 18 H 2.791218 2.227857 3.364305 3.329080 3.293275 19 C 3.843829 2.574513 3.545375 4.225238 4.646569 20 C 4.225238 3.545375 2.574513 3.843829 5.240566 21 O 5.184115 4.644619 3.162462 4.569609 6.221316 22 O 4.569609 3.162462 4.644619 5.184115 5.221794 23 O 4.553378 3.446904 3.446904 4.553378 5.510360 6 7 8 9 10 6 H 0.000000 7 C 3.925343 0.000000 8 H 4.943754 1.095348 0.000000 9 H 4.217624 1.094394 1.754109 0.000000 10 C 3.382224 1.552891 2.201852 2.197916 0.000000 11 H 4.293729 2.201852 2.349401 2.928062 1.095348 12 H 3.436396 2.197916 2.928062 2.339595 1.094394 13 H 2.508510 3.497453 4.190575 4.174991 2.196462 14 H 4.299362 2.196462 2.520637 2.504001 3.497453 15 C 3.293062 3.015092 3.396277 4.018428 2.587009 16 H 3.293275 4.031115 4.472582 4.979204 3.526062 17 C 3.845937 2.587009 2.811845 3.540436 3.015092 18 H 4.138531 3.526062 3.772201 4.363724 4.031115 19 C 5.240566 2.948473 2.568337 3.945819 3.501693 20 C 4.646569 3.501693 3.463380 4.576636 2.948473 21 O 5.221794 4.403513 4.355503 5.424824 3.527248 22 O 6.221316 3.527248 2.907995 4.354150 4.403513 23 O 5.510360 3.334234 2.891817 4.394878 3.334234 11 12 13 14 15 11 H 0.000000 12 H 1.754109 0.000000 13 H 2.520637 2.504001 0.000000 14 H 4.190575 4.174991 4.770284 0.000000 15 C 2.811845 3.540436 2.224910 3.509568 0.000000 16 H 3.772201 4.363724 2.501537 4.240560 1.093219 17 C 3.396277 4.018428 3.509568 2.224910 1.544320 18 H 4.472582 4.979204 4.240560 2.501537 2.234019 19 C 3.463380 4.576636 4.379260 2.866421 2.422967 20 C 2.568337 3.945819 2.866421 4.379260 1.523844 21 O 2.907995 4.354150 3.039054 5.530252 2.460302 22 O 4.355503 5.424824 5.530252 3.039054 3.600581 23 O 2.891817 4.394878 4.002770 4.002770 2.387371 16 17 18 19 20 16 H 0.000000 17 C 2.234019 0.000000 18 H 2.457854 1.093219 0.000000 19 C 3.208108 1.523844 2.155017 0.000000 20 C 2.155017 2.422967 3.208108 2.297881 0.000000 21 O 2.798887 3.600581 4.339710 3.423273 1.198075 22 O 4.339710 2.460302 2.798887 1.198075 3.423273 23 O 3.179659 2.387371 3.179659 1.395683 1.395683 21 22 23 21 O 0.000000 22 O 4.475171 0.000000 23 O 2.261920 2.261920 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2573659 0.9139824 0.6823010 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 831.6972932709 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= 7.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000327 0.000350 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000071 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.751946485 A.U. after 12 cycles NFock= 12 Conv=0.40D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.93D-01 7.74D-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= 1.92D-02 5.74D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-04 1.32D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.78D-07 6.55D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.72D-10 1.63D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.66D-13 7.14D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.53D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.001025479 -0.002723556 -0.000057446 2 6 0.005938443 -0.009223570 -0.001360304 3 6 0.005938443 -0.009223570 0.001360304 4 6 0.001025479 -0.002723556 0.000057446 5 1 -0.001974500 0.000691951 0.000045512 6 1 -0.001974500 0.000691951 -0.000045512 7 6 0.004428097 -0.000229611 0.000036907 8 1 -0.000261697 0.000341386 0.000029541 9 1 0.001076273 0.000393868 0.000003451 10 6 0.004428097 -0.000229611 -0.000036907 11 1 -0.000261697 0.000341386 -0.000029541 12 1 0.001076273 0.000393868 -0.000003451 13 1 0.000497791 -0.000746866 0.000125191 14 1 0.000497791 -0.000746866 -0.000125191 15 6 -0.011518572 0.008597271 -0.000346199 16 1 -0.000676148 0.000289311 0.000710103 17 6 -0.011518572 0.008597271 0.000346199 18 1 -0.000676148 0.000289311 -0.000710103 19 6 -0.004306254 0.004282995 0.000275185 20 6 -0.004306254 0.004282995 -0.000275185 21 8 0.002039303 -0.000483315 0.000839386 22 8 0.002039303 -0.000483315 -0.000839386 23 8 0.007463571 -0.002379729 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011518572 RMS 0.003561163 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 = 0.000005691 at pt 28 Maximum DWI gradient std dev = 0.008575127 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 = 0.27856 NET REACTION COORDINATE UP TO THIS POINT = 4.74120 # 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 0.723898 2.390751 0.669425 2 6 0 0.059506 1.181325 1.291885 3 6 0 0.059506 1.181325 -1.291885 4 6 0 0.723898 2.390751 -0.669425 5 1 0 1.193408 3.157958 1.280265 6 1 0 1.193408 3.157958 -1.280265 7 6 0 -1.409883 1.091764 0.776565 8 1 0 -1.889078 0.190995 1.175490 9 1 0 -1.973724 1.943346 1.169183 10 6 0 -1.409883 1.091764 -0.776565 11 1 0 -1.889078 0.190995 -1.175490 12 1 0 -1.973724 1.943346 -1.169183 13 1 0 0.082262 1.197615 -2.384236 14 1 0 0.082262 1.197615 2.384236 15 6 0 0.867887 -0.082389 -0.772071 16 1 0 1.866394 -0.081239 -1.217658 17 6 0 0.867887 -0.082389 0.772071 18 1 0 1.866394 -0.081239 1.217658 19 6 0 0.147276 -1.370159 1.149156 20 6 0 0.147276 -1.370159 -1.149156 21 8 0 -0.068360 -1.823498 -2.236767 22 8 0 -0.068360 -1.823498 2.236767 23 8 0 -0.355667 -1.979082 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513798 0.000000 3 C 2.398095 2.583769 0.000000 4 C 1.338850 2.398095 1.513798 0.000000 5 H 1.087277 2.278803 3.436388 2.147169 0.000000 6 H 2.147169 3.436388 2.278803 1.087277 2.560530 7 C 2.500373 1.559705 2.538820 2.886395 3.361546 8 H 3.452922 2.188900 3.296312 3.882046 4.279669 9 H 2.779765 2.174800 3.282005 3.295120 3.393869 10 C 2.886395 2.538820 1.559705 2.500373 3.908558 11 H 3.882046 3.296312 2.188900 3.452922 4.933084 12 H 3.295120 3.282005 2.174800 2.779765 4.183994 13 H 3.340676 3.676227 1.092710 2.185371 4.301878 14 H 2.185371 1.092710 3.676227 3.340676 2.509251 15 C 2.866193 2.551542 1.587658 2.479454 3.849402 16 H 3.313173 3.340167 2.205543 2.777875 4.145471 17 C 2.479454 1.587658 2.551542 2.866193 3.296070 18 H 2.777875 2.205543 3.340167 3.313173 3.308962 19 C 3.834981 2.556980 3.532202 4.217128 4.649239 20 C 4.217128 3.532202 2.556980 3.834981 5.244075 21 O 5.180108 4.636453 3.152477 4.565537 6.227076 22 O 4.565537 3.152477 4.636453 5.180108 5.227031 23 O 4.550718 3.439406 3.439406 4.550718 5.516149 6 7 8 9 10 6 H 0.000000 7 C 3.908558 0.000000 8 H 4.933084 1.095515 0.000000 9 H 4.183994 1.094193 1.754405 0.000000 10 C 3.361546 1.553129 2.202619 2.197509 0.000000 11 H 4.279669 2.202619 2.350980 2.928377 1.095515 12 H 3.393869 2.197509 2.928377 2.338367 1.094193 13 H 2.509251 3.496908 4.191792 4.172527 2.195976 14 H 4.301878 2.195976 2.522010 2.501909 3.496908 15 C 3.296070 2.994185 3.386530 3.993347 2.562594 16 H 3.308962 4.010841 4.461484 4.954035 3.507775 17 C 3.849402 2.562594 2.799704 3.512272 2.994185 18 H 4.145471 3.507775 3.765562 4.341405 4.010841 19 C 5.244075 2.936773 2.566055 3.934255 3.492021 20 C 4.649239 3.492021 3.462358 4.566471 2.936773 21 O 5.227031 4.402113 4.360814 5.424023 3.525709 22 O 6.227076 3.525709 2.915391 4.354223 4.402113 23 O 5.516149 3.338341 2.905575 4.401198 3.338341 11 12 13 14 15 11 H 0.000000 12 H 1.754405 0.000000 13 H 2.522010 2.501909 0.000000 14 H 4.191792 4.172527 4.768472 0.000000 15 C 2.799704 3.512272 2.203337 3.495410 0.000000 16 H 3.765562 4.341405 2.485860 4.218084 1.093419 17 C 3.386530 3.993347 3.495410 2.203337 1.544141 18 H 4.461484 4.954035 4.218084 2.485860 2.226216 19 C 3.462358 4.566471 4.368358 2.850109 2.422549 20 C 2.566055 3.934255 2.850109 4.368358 1.523097 21 O 2.915391 4.354223 3.028458 5.522996 2.460356 22 O 4.360814 5.424023 5.522996 3.028458 3.600156 23 O 2.905575 4.401198 3.995970 3.995970 2.385503 16 17 18 19 20 16 H 0.000000 17 C 2.226216 0.000000 18 H 2.435315 1.093419 0.000000 19 C 3.196636 1.523097 2.149738 0.000000 20 C 2.149738 2.422549 3.196636 2.298311 0.000000 21 O 2.795947 3.600156 4.325712 3.422935 1.197879 22 O 4.325712 2.460356 2.795947 1.197879 3.422935 23 O 3.165762 2.385503 3.165762 1.394381 1.394381 21 22 23 21 O 0.000000 22 O 4.473534 0.000000 23 O 2.260504 2.260504 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2630219 0.9183772 0.6834916 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 833.4082610775 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= 7.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000393 0.000388 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000078 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.753941119 A.U. after 12 cycles NFock= 12 Conv=0.43D-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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.93D-01 7.76D-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= 1.90D-02 5.81D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-04 1.49D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.72D-07 7.43D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.62D-10 1.66D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.61D-13 7.21D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.000419152 -0.001722150 0.000182077 2 6 0.002639202 -0.003586128 0.000239923 3 6 0.002639202 -0.003586128 -0.000239923 4 6 0.000419152 -0.001722150 -0.000182077 5 1 -0.001374566 0.000275587 -0.000149671 6 1 -0.001374566 0.000275587 0.000149671 7 6 0.003150290 0.000507379 0.000121922 8 1 -0.000091076 0.000272769 0.000023517 9 1 0.000623766 0.000254982 -0.000060344 10 6 0.003150290 0.000507379 -0.000121922 11 1 -0.000091076 0.000272769 -0.000023517 12 1 0.000623766 0.000254982 0.000060344 13 1 0.000288295 -0.000376479 -0.000005922 14 1 0.000288295 -0.000376479 0.000005922 15 6 -0.006533745 0.003237139 0.000444084 16 1 -0.000430384 0.000026186 0.000439474 17 6 -0.006533745 0.003237139 -0.000444084 18 1 -0.000430384 0.000026186 -0.000439474 19 6 -0.003151823 0.002521559 0.000059367 20 6 -0.003151823 0.002521559 -0.000059367 21 8 0.001510905 -0.000020757 0.000475765 22 8 0.001510905 -0.000020757 -0.000475765 23 8 0.005899971 -0.002780176 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006533745 RMS 0.001939881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003836 at pt 27 Maximum DWI gradient std dev = 0.017370211 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27770 NET REACTION COORDINATE UP TO THIS POINT = 5.01891 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723841 2.386666 0.669367 2 6 0 0.065086 1.175259 1.293827 3 6 0 0.065086 1.175259 -1.293827 4 6 0 0.723841 2.386666 -0.669367 5 1 0 1.159555 3.173508 1.280161 6 1 0 1.159555 3.173508 -1.280161 7 6 0 -1.401983 1.095379 0.776993 8 1 0 -1.891047 0.199857 1.176215 9 1 0 -1.958148 1.952988 1.166953 10 6 0 -1.401983 1.095379 -0.776993 11 1 0 -1.891047 0.199857 -1.176215 12 1 0 -1.958148 1.952988 -1.166953 13 1 0 0.089656 1.190034 -2.386159 14 1 0 0.089656 1.190034 2.386159 15 6 0 0.852197 -0.077019 -0.770869 16 1 0 1.855136 -0.084504 -1.206684 17 6 0 0.852197 -0.077019 0.770869 18 1 0 1.855136 -0.084504 1.206684 19 6 0 0.139262 -1.365383 1.148962 20 6 0 0.139262 -1.365383 -1.148962 21 8 0 -0.065647 -1.823136 -2.236507 22 8 0 -0.065647 -1.823136 2.236507 23 8 0 -0.342627 -1.988149 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513743 0.000000 3 C 2.399083 2.587655 0.000000 4 C 1.338734 2.399083 1.513743 0.000000 5 H 1.087215 2.278387 3.437482 2.147004 0.000000 6 H 2.147004 3.437482 2.278387 1.087215 2.560323 7 C 2.489605 1.557495 2.539089 2.877240 3.336657 8 H 3.446254 2.188994 3.298329 3.876332 4.261405 9 H 2.762016 2.171275 3.279295 3.279209 3.350009 10 C 2.877240 2.539089 1.557495 2.489605 3.887413 11 H 3.876332 3.298329 2.188994 3.446254 4.917576 12 H 3.279209 3.279295 2.171275 2.762016 4.147060 13 H 3.342209 3.680098 1.092708 2.186663 4.303575 14 H 2.186663 1.092708 3.680098 3.342209 2.510395 15 C 2.856659 2.539826 1.568831 2.469114 3.855791 16 H 3.302435 3.323227 2.190633 2.770419 4.157267 17 C 2.469114 1.568831 2.539826 2.856659 3.304508 18 H 2.770419 2.190633 3.323227 3.302435 3.332247 19 C 3.827482 2.545849 3.525277 4.210217 4.654003 20 C 4.210217 3.525277 2.545849 3.827482 5.248158 21 O 5.175889 4.633651 3.145807 4.560883 6.231735 22 O 4.560883 3.145807 4.633651 5.175889 5.232797 23 O 4.552408 3.442001 3.442001 4.552408 5.526126 6 7 8 9 10 6 H 0.000000 7 C 3.887413 0.000000 8 H 4.917576 1.095683 0.000000 9 H 4.147060 1.094020 1.754439 0.000000 10 C 3.336657 1.553986 2.203671 2.196301 0.000000 11 H 4.261405 2.203671 2.352431 2.927184 1.095683 12 H 3.350009 2.196301 2.927184 2.333905 1.094020 13 H 2.510395 3.498497 4.194538 4.171355 2.196216 14 H 4.303575 2.196216 2.523410 2.502412 3.498497 15 C 3.304508 2.975185 3.375379 3.971665 2.540844 16 H 3.332247 3.991982 4.448927 4.932206 3.490785 17 C 3.855791 2.540844 2.786818 3.489391 2.975185 18 H 4.157267 3.490785 3.757083 4.323665 3.991982 19 C 5.248158 2.927311 2.563762 3.925689 3.484263 20 C 4.654003 3.484263 3.461009 4.557869 2.927311 21 O 5.232797 4.402807 4.367066 5.424408 3.526146 22 O 6.231735 3.526146 2.923834 4.357134 4.402807 23 O 5.526126 3.351731 2.927193 4.416361 3.351731 11 12 13 14 15 11 H 0.000000 12 H 1.754439 0.000000 13 H 2.523410 2.502412 0.000000 14 H 4.194538 4.171355 4.772318 0.000000 15 C 2.786818 3.489391 2.189990 3.486218 0.000000 16 H 3.757083 4.323665 2.476394 4.201177 1.093561 17 C 3.375379 3.971665 3.486218 2.189990 1.541738 18 H 4.448927 4.932206 4.201177 2.476394 2.217354 19 C 3.461009 4.557869 4.362304 2.839590 2.419485 20 C 2.563762 3.925689 2.839590 4.362304 1.520234 21 O 2.923834 4.357134 3.020878 5.520177 2.457530 22 O 4.367066 5.424408 5.520177 3.020878 3.596619 23 O 2.927193 4.416361 3.997683 3.997683 2.382071 16 17 18 19 20 16 H 0.000000 17 C 2.217354 0.000000 18 H 2.413368 1.093561 0.000000 19 C 3.183385 1.520234 2.142010 0.000000 20 C 2.142010 2.419485 3.183385 2.297924 0.000000 21 O 2.787971 3.596619 4.309038 3.422415 1.197614 22 O 4.309038 2.457530 2.787971 1.197614 3.422415 23 O 3.148034 2.382071 3.148034 1.392899 1.392899 21 22 23 21 O 0.000000 22 O 4.473015 0.000000 23 O 2.259627 2.259627 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2684642 0.9215696 0.6836676 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 834.8014578538 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= 7.13D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000467 0.000464 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000052 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.754886185 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.94D-01 7.79D-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= 1.89D-02 5.85D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-04 1.54D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.66D-07 7.70D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.49D-10 1.67D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-13 7.28D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.62D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000073325 -0.000099229 0.000267429 2 6 0.000570646 -0.000169126 0.000614513 3 6 0.000570646 -0.000169126 -0.000614513 4 6 0.000073325 -0.000099229 -0.000267429 5 1 -0.000582055 -0.000106105 -0.000254130 6 1 -0.000582055 -0.000106105 0.000254130 7 6 0.001124693 0.001143317 0.000117594 8 1 -0.000006658 0.000181828 -0.000007774 9 1 0.000187510 0.000140301 -0.000036901 10 6 0.001124693 0.001143317 -0.000117594 11 1 -0.000006658 0.000181828 0.000007774 12 1 0.000187510 0.000140301 0.000036901 13 1 0.000086743 -0.000056328 -0.000040702 14 1 0.000086743 -0.000056328 0.000040702 15 6 -0.002218511 0.000164554 0.000275608 16 1 -0.000191321 -0.000107684 0.000144104 17 6 -0.002218511 0.000164554 -0.000275608 18 1 -0.000191321 -0.000107684 -0.000144104 19 6 -0.001321893 0.000225734 -0.000004416 20 6 -0.001321893 0.000225734 0.000004416 21 8 0.000492335 0.000215724 -0.000093415 22 8 0.000492335 0.000215724 0.000093415 23 8 0.003570371 -0.003065970 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003570371 RMS 0.000801892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000892 at pt 31 Maximum DWI gradient std dev = 0.044532742 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27246 NET REACTION COORDINATE UP TO THIS POINT = 5.29136 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723883 2.387172 0.669418 2 6 0 0.066905 1.176379 1.296109 3 6 0 0.066905 1.176379 -1.296109 4 6 0 0.723883 2.387172 -0.669418 5 1 0 1.143720 3.183048 1.278674 6 1 0 1.143720 3.183048 -1.278674 7 6 0 -1.398484 1.105830 0.777459 8 1 0 -1.894273 0.213492 1.175911 9 1 0 -1.949857 1.967102 1.165973 10 6 0 -1.398484 1.105830 -0.777459 11 1 0 -1.894273 0.213492 -1.175911 12 1 0 -1.949857 1.967102 -1.165973 13 1 0 0.092767 1.190622 -2.388409 14 1 0 0.092767 1.190622 2.388409 15 6 0 0.840949 -0.077071 -0.770071 16 1 0 1.846071 -0.090994 -1.201066 17 6 0 0.840949 -0.077071 0.770071 18 1 0 1.846071 -0.090994 1.201066 19 6 0 0.134692 -1.367692 1.149018 20 6 0 0.134692 -1.367692 -1.149018 21 8 0 -0.066002 -1.822681 -2.238335 22 8 0 -0.066002 -1.822681 2.238335 23 8 0 -0.324116 -2.007593 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513401 0.000000 3 C 2.400195 2.592218 0.000000 4 C 1.338836 2.400195 1.513401 0.000000 5 H 1.086681 2.277401 3.437406 2.145867 0.000000 6 H 2.145867 3.437406 2.277401 1.086681 2.557348 7 C 2.481523 1.556066 2.540084 2.870494 3.320972 8 H 3.440372 2.188108 3.299129 3.871029 4.249497 9 H 2.751711 2.170140 3.279393 3.270169 3.325875 10 C 2.870494 2.540084 1.556066 2.481523 3.873670 11 H 3.871029 3.299129 2.188108 3.440372 4.906389 12 H 3.270169 3.279393 2.170140 2.751711 4.126142 13 H 3.343702 3.684636 1.092699 2.187457 4.303691 14 H 2.187457 1.092699 3.684636 3.343702 2.511130 15 C 2.856279 2.537594 1.564289 2.469075 3.862306 16 H 3.301413 3.317763 2.186481 2.771870 4.166745 17 C 2.469075 1.564289 2.537594 2.856279 3.313416 18 H 2.771870 2.186481 3.317763 3.301413 3.349429 19 C 3.830948 2.549221 3.529240 4.213414 4.663066 20 C 4.213414 3.529240 2.549221 3.830948 5.255574 21 O 5.177046 4.637275 3.146397 4.561609 6.236193 22 O 4.561609 3.146397 4.637275 5.177046 5.238483 23 O 4.567317 3.459837 3.459837 4.567317 5.543672 6 7 8 9 10 6 H 0.000000 7 C 3.873670 0.000000 8 H 4.906389 1.095827 0.000000 9 H 4.126142 1.093958 1.754519 0.000000 10 C 3.320972 1.554918 2.204025 2.196072 0.000000 11 H 4.249497 2.204025 2.351822 2.926202 1.095827 12 H 3.325875 2.196072 2.926202 2.331946 1.093958 13 H 2.511130 3.500534 4.196128 4.172393 2.196857 14 H 4.303691 2.196857 2.524532 2.503914 3.500534 15 C 3.313416 2.968024 3.369379 3.964280 2.532661 16 H 3.349429 3.984230 4.442173 4.924196 3.484102 17 C 3.862306 2.532661 2.780391 3.481951 2.968024 18 H 4.166745 3.484102 3.752801 4.318108 3.984230 19 C 5.255574 2.933768 2.572462 3.932744 3.490022 20 C 4.663066 3.490022 3.467295 4.563483 2.933768 21 O 5.238483 4.409841 4.375574 5.431453 3.533531 22 O 6.236193 3.533531 2.935527 4.365927 4.409841 23 O 5.543672 3.384097 2.963338 4.449800 3.384097 11 12 13 14 15 11 H 0.000000 12 H 1.754519 0.000000 13 H 2.524532 2.503914 0.000000 14 H 4.196128 4.172393 4.776818 0.000000 15 C 2.780391 3.481951 2.187656 3.484655 0.000000 16 H 3.752801 4.318108 2.475156 4.195348 1.093718 17 C 3.369379 3.964280 3.484655 2.187656 1.540142 18 H 4.442173 4.924196 4.195348 2.475156 2.212656 19 C 3.467295 4.563483 4.365789 2.843029 2.418140 20 C 2.572462 3.932744 2.843029 4.365789 1.519243 21 O 2.935527 4.365927 3.021212 5.523763 2.454692 22 O 4.375574 5.431453 5.523763 3.021212 3.594471 23 O 2.963338 4.449800 4.013336 4.013336 2.382709 16 17 18 19 20 16 H 0.000000 17 C 2.212656 0.000000 18 H 2.402133 1.093718 0.000000 19 C 3.175164 1.519243 2.135763 0.000000 20 C 2.135763 2.418140 3.175164 2.298036 0.000000 21 O 2.780411 3.594471 4.299331 3.423661 1.197458 22 O 4.299331 2.454692 2.780411 1.197458 3.423661 23 O 3.134585 2.382709 3.134585 1.392918 1.392918 21 22 23 21 O 0.000000 22 O 4.476671 0.000000 23 O 2.260743 2.260743 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2705581 0.9196024 0.6812868 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 834.6653473560 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= 7.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000352 0.000623 0.000000 Rot= 1.000000 0.000000 0.000000 0.000075 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.755263959 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.94D-01 7.85D-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= 1.88D-02 5.85D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.63D-07 7.74D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-10 1.67D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.44D-13 7.76D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000160914 0.000211602 0.000056032 2 6 -0.000036229 0.000233713 0.000079517 3 6 -0.000036229 0.000233713 -0.000079517 4 6 0.000160914 0.000211602 -0.000056032 5 1 -0.000068728 -0.000034874 -0.000053961 6 1 -0.000068728 -0.000034874 0.000053961 7 6 -0.000002571 0.001002776 0.000030790 8 1 -0.000031280 0.000118127 -0.000009054 9 1 0.000042047 0.000099578 -0.000002621 10 6 -0.000002571 0.001002776 -0.000030790 11 1 -0.000031280 0.000118127 0.000009054 12 1 0.000042047 0.000099578 0.000002621 13 1 0.000003068 0.000017612 -0.000004599 14 1 0.000003068 0.000017612 0.000004599 15 6 -0.000718259 -0.000063167 0.000043075 16 1 -0.000067485 -0.000027837 0.000029495 17 6 -0.000718259 -0.000063167 -0.000043075 18 1 -0.000067485 -0.000027837 -0.000029495 19 6 -0.000186397 -0.000485780 0.000030307 20 6 -0.000186397 -0.000485780 -0.000030307 21 8 -0.000301990 -0.000000149 -0.000210589 22 8 -0.000301990 -0.000000149 0.000210589 23 8 0.002413820 -0.002143200 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413820 RMS 0.000460734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 34 Maximum DWI gradient std dev = 0.036073148 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26628 NET REACTION COORDINATE UP TO THIS POINT = 5.55764 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726299 2.388209 0.669435 2 6 0 0.065487 1.179133 1.296487 3 6 0 0.065487 1.179133 -1.296487 4 6 0 0.726299 2.388209 -0.669435 5 1 0 1.145349 3.184457 1.278509 6 1 0 1.145349 3.184457 -1.278509 7 6 0 -1.399819 1.117463 0.777562 8 1 0 -1.900603 0.227626 1.175695 9 1 0 -1.946357 1.981802 1.166152 10 6 0 -1.399819 1.117463 -0.777562 11 1 0 -1.900603 0.227626 -1.175695 12 1 0 -1.946357 1.981802 -1.166152 13 1 0 0.091605 1.193505 -2.388781 14 1 0 0.091605 1.193505 2.388781 15 6 0 0.833355 -0.077191 -0.769905 16 1 0 1.839658 -0.092049 -1.198524 17 6 0 0.833355 -0.077191 0.769905 18 1 0 1.839658 -0.092049 1.198524 19 6 0 0.134532 -1.372325 1.149560 20 6 0 0.134532 -1.372325 -1.149560 21 8 0 -0.070181 -1.823103 -2.239940 22 8 0 -0.070181 -1.823103 2.239940 23 8 0 -0.302513 -2.026803 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513847 0.000000 3 C 2.400705 2.592975 0.000000 4 C 1.338869 2.400705 1.513847 0.000000 5 H 1.086548 2.277663 3.437737 2.145716 0.000000 6 H 2.145716 3.437737 2.277663 1.086548 2.557018 7 C 2.479286 1.555702 2.540198 2.868618 3.316819 8 H 3.438754 2.187571 3.298873 3.869526 4.246321 9 H 2.748633 2.169972 3.279693 3.267665 3.319285 10 C 2.868618 2.540198 1.555702 2.479286 3.870113 11 H 3.869526 3.298873 2.187571 3.438754 4.903447 12 H 3.267665 3.279693 2.169972 2.748633 4.120849 13 H 3.344074 3.685389 1.092700 2.187762 4.303868 14 H 2.187762 1.092700 3.685389 3.344074 2.511368 15 C 2.856809 2.537312 1.563733 2.469768 3.864155 16 H 3.298563 3.314916 2.184762 2.769690 4.165723 17 C 2.469768 1.563733 2.537312 2.856809 3.315776 18 H 2.769690 2.184762 3.314916 3.298563 3.350217 19 C 3.836968 2.556617 3.535230 4.219069 4.669330 20 C 4.219069 3.535230 2.556617 3.836968 5.261324 21 O 5.180154 4.640921 3.149910 4.564649 6.239604 22 O 4.564649 3.149910 4.640921 5.180154 5.241901 23 O 4.582459 3.477691 3.477691 4.582459 5.557709 6 7 8 9 10 6 H 0.000000 7 C 3.870113 0.000000 8 H 4.903447 1.095949 0.000000 9 H 4.120849 1.093977 1.754798 0.000000 10 C 3.316819 1.555125 2.204044 2.196317 0.000000 11 H 4.246321 2.204044 2.351390 2.926341 1.095949 12 H 3.319285 2.196317 2.926341 2.332304 1.093977 13 H 2.511368 3.500836 4.196105 4.172798 2.196850 14 H 4.303868 2.196850 2.524557 2.503901 3.500836 15 C 3.315776 2.967982 3.369391 3.964160 2.532651 16 H 3.350217 3.982718 4.441695 4.922038 3.483438 17 C 3.864155 2.532651 2.780666 3.481847 2.967982 18 H 4.165723 3.483438 3.753967 4.316922 3.982718 19 C 5.261324 2.948162 2.588880 3.947219 3.502439 20 C 4.669330 3.502439 3.479716 4.576329 2.948162 21 O 5.241901 4.418166 4.384347 5.440478 3.543080 22 O 6.239604 3.543080 2.947635 4.376112 4.418166 23 O 5.557709 3.419809 3.003099 4.486764 3.419809 11 12 13 14 15 11 H 0.000000 12 H 1.754798 0.000000 13 H 2.524557 2.503901 0.000000 14 H 4.196105 4.172798 4.777561 0.000000 15 C 2.780666 3.481847 2.187606 3.484560 0.000000 16 H 3.753967 4.316922 2.474884 4.192504 1.093884 17 C 3.369391 3.964160 3.484560 2.187606 1.539810 18 H 4.441695 4.922038 4.192504 2.474884 2.210787 19 C 3.479716 4.576329 4.370947 2.849736 2.418691 20 C 2.588880 3.947219 2.849736 4.370947 1.519822 21 O 2.947635 4.376112 3.024608 5.527310 2.454707 22 O 4.384347 5.440478 5.527310 3.024608 3.594962 23 O 3.003099 4.486764 4.028894 4.028894 2.384100 16 17 18 19 20 16 H 0.000000 17 C 2.210787 0.000000 18 H 2.397048 1.093884 0.000000 19 C 3.171759 1.519822 2.132829 0.000000 20 C 2.132829 2.418691 3.171759 2.299119 0.000000 21 O 2.780033 3.594962 4.297333 3.425466 1.197513 22 O 4.297333 2.454707 2.780033 1.197513 3.425466 23 O 3.125481 2.384100 3.125481 1.393140 1.393140 21 22 23 21 O 0.000000 22 O 4.479881 0.000000 23 O 2.261151 2.261151 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2706320 0.9157760 0.6786673 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 833.9630818374 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= 7.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000213 0.000634 0.000000 Rot= 1.000000 0.000000 0.000000 0.000148 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.755498602 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.94D-01 7.91D-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= 1.88D-02 5.85D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-04 1.58D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-07 7.74D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.33D-10 1.67D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.38D-13 7.81D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-16 2.41D-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 0.000186167 0.000013353 0.000001316 2 6 -0.000138428 0.000163401 0.000010526 3 6 -0.000138428 0.000163401 -0.000010526 4 6 0.000186167 0.000013353 -0.000001316 5 1 0.000026514 -0.000004549 0.000000150 6 1 0.000026514 -0.000004549 -0.000000150 7 6 -0.000137284 0.000664669 0.000010213 8 1 -0.000030002 0.000079121 -0.000005574 9 1 0.000019138 0.000063422 -0.000001179 10 6 -0.000137284 0.000664669 -0.000010213 11 1 -0.000030002 0.000079121 0.000005574 12 1 0.000019138 0.000063422 0.000001179 13 1 -0.000010335 0.000014623 -0.000000707 14 1 -0.000010335 0.000014623 0.000000707 15 6 -0.000430877 -0.000001322 0.000015397 16 1 -0.000032151 -0.000001143 0.000011204 17 6 -0.000430877 -0.000001322 -0.000015397 18 1 -0.000032151 -0.000001143 -0.000011204 19 6 0.000000447 -0.000330439 0.000028136 20 6 0.000000447 -0.000330439 -0.000028136 21 8 -0.000399337 -0.000007357 -0.000052794 22 8 -0.000399337 -0.000007357 0.000052794 23 8 0.001892297 -0.001307560 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892297 RMS 0.000325655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 105 Maximum DWI gradient std dev = 0.013339842 at pt 97 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27755 NET REACTION COORDINATE UP TO THIS POINT = 5.83518 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729814 2.387947 0.669444 2 6 0 0.062996 1.181716 1.296670 3 6 0 0.062996 1.181716 -1.296670 4 6 0 0.729814 2.387947 -0.669444 5 1 0 1.152319 3.182416 1.278481 6 1 0 1.152319 3.182416 -1.278481 7 6 0 -1.402339 1.128298 0.777579 8 1 0 -1.907602 0.240815 1.175597 9 1 0 -1.944247 1.995481 1.166390 10 6 0 -1.402339 1.128298 -0.777579 11 1 0 -1.907602 0.240815 -1.175597 12 1 0 -1.944247 1.995481 -1.166390 13 1 0 0.089076 1.196281 -2.388963 14 1 0 0.089076 1.196281 2.388963 15 6 0 0.826470 -0.076754 -0.769894 16 1 0 1.833854 -0.091019 -1.196436 17 6 0 0.826470 -0.076754 0.769894 18 1 0 1.833854 -0.091019 1.196436 19 6 0 0.135522 -1.376465 1.150055 20 6 0 0.135522 -1.376465 -1.150055 21 8 0 -0.076167 -1.822996 -2.240927 22 8 0 -0.076167 -1.822996 2.240927 23 8 0 -0.278661 -2.044807 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514282 0.000000 3 C 2.401091 2.593339 0.000000 4 C 1.338888 2.401091 1.514282 0.000000 5 H 1.086562 2.278103 3.438142 2.145717 0.000000 6 H 2.145717 3.438142 2.278103 1.086562 2.556962 7 C 2.478807 1.555479 2.540191 2.868217 3.316110 8 H 3.438361 2.187055 3.298584 3.869149 4.245788 9 H 2.748015 2.169841 3.279924 3.267249 3.318147 10 C 2.868217 2.540191 1.555479 2.478807 3.869504 11 H 3.869149 3.298584 2.187055 3.438361 4.902921 12 H 3.267249 3.279924 2.169841 2.748015 4.120064 13 H 3.344318 3.685754 1.092702 2.188003 4.304110 14 H 2.188003 1.092702 3.685754 3.344318 2.511650 15 C 2.855833 2.537189 1.563372 2.468639 3.863186 16 H 3.293279 3.312306 2.183081 2.764398 4.159937 17 C 2.468639 1.563372 2.537189 2.855833 3.314668 18 H 2.764398 2.183081 3.312306 3.293279 3.344637 19 C 3.841220 2.563406 3.540624 4.223098 4.672662 20 C 4.223098 3.540624 2.563406 3.841220 5.264509 21 O 5.181882 4.643518 3.152664 4.566312 6.240958 22 O 4.566312 3.152664 4.643518 5.181882 5.243056 23 O 4.595049 3.494071 3.494071 4.595049 5.568310 6 7 8 9 10 6 H 0.000000 7 C 3.869504 0.000000 8 H 4.902921 1.096054 0.000000 9 H 4.120064 1.094004 1.755072 0.000000 10 C 3.316110 1.555159 2.204045 2.196517 0.000000 11 H 4.245788 2.204045 2.351194 2.926619 1.096054 12 H 3.318147 2.196517 2.926619 2.332779 1.094004 13 H 2.511650 3.500847 4.195918 4.172967 2.196702 14 H 4.304110 2.196702 2.524261 2.503559 3.500847 15 C 3.314668 2.968908 3.370599 3.964874 2.533732 16 H 3.344637 3.982011 4.442426 4.920414 3.483550 17 C 3.863186 2.533732 2.782193 3.482562 2.968908 18 H 4.159937 3.483550 3.756200 4.316067 3.982011 19 C 5.264509 2.962701 2.605879 3.961783 3.514915 20 C 4.672662 3.514915 3.492651 4.589267 2.962701 21 O 5.243056 4.424958 4.391596 5.447963 3.551092 22 O 6.240958 3.551092 2.957770 4.384646 4.424958 23 O 5.568310 3.454833 3.042950 4.523114 3.454833 11 12 13 14 15 11 H 0.000000 12 H 1.755072 0.000000 13 H 2.524261 2.503559 0.000000 14 H 4.195918 4.172967 4.777926 0.000000 15 C 2.782193 3.482562 2.187636 3.484645 0.000000 16 H 3.756200 4.316067 2.474574 4.190045 1.094058 17 C 3.370599 3.964874 3.484645 2.187636 1.539789 18 H 4.442426 4.920414 4.190045 2.474574 2.209407 19 C 3.492651 4.589267 4.375595 2.855885 2.419269 20 C 2.605879 3.961783 2.855885 4.375595 1.520257 21 O 2.957770 4.384646 3.027418 5.529849 2.455210 22 O 4.391596 5.447963 5.529849 3.027418 3.595715 23 O 3.042950 4.523114 4.043146 4.043146 2.384803 16 17 18 19 20 16 H 0.000000 17 C 2.209407 0.000000 18 H 2.392871 1.094058 0.000000 19 C 3.169025 1.520257 2.130459 0.000000 20 C 2.130459 2.419269 3.169025 2.300109 0.000000 21 O 2.781886 3.595715 4.296904 3.426800 1.197583 22 O 4.296904 2.455210 2.781886 1.197583 3.426800 23 O 3.116322 2.384803 3.116322 1.393145 1.393145 21 22 23 21 O 0.000000 22 O 4.481854 0.000000 23 O 2.260964 2.260964 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2703920 0.9123218 0.6765233 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 833.3240833188 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= 7.35D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000166 0.000565 0.000000 Rot= 1.000000 0.000000 0.000000 0.000164 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.755661497 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.94D-01 7.96D-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= 1.87D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-04 1.59D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.60D-07 7.73D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-10 1.67D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.33D-13 7.78D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.43D-16 2.42D-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 0.000132485 -0.000025434 0.000003661 2 6 -0.000102554 0.000093132 0.000004458 3 6 -0.000102554 0.000093132 -0.000004458 4 6 0.000132485 -0.000025434 -0.000003661 5 1 0.000021530 -0.000012443 -0.000001769 6 1 0.000021530 -0.000012443 0.000001769 7 6 -0.000101692 0.000377106 0.000007205 8 1 -0.000016910 0.000048978 -0.000004509 9 1 0.000011493 0.000033539 -0.000001551 10 6 -0.000101692 0.000377106 -0.000007205 11 1 -0.000016910 0.000048978 0.000004509 12 1 0.000011493 0.000033539 0.000001551 13 1 -0.000008042 0.000008278 -0.000000363 14 1 -0.000008042 0.000008278 0.000000363 15 6 -0.000255841 -0.000000575 0.000012142 16 1 -0.000019142 -0.000000201 0.000006538 17 6 -0.000255841 -0.000000575 -0.000012142 18 1 -0.000019142 -0.000000201 -0.000006538 19 6 0.000003347 -0.000220046 0.000026510 20 6 0.000003347 -0.000220046 -0.000026509 21 8 -0.000319647 0.000055629 0.000026633 22 8 -0.000319647 0.000055629 -0.000026633 23 8 0.001309947 -0.000715926 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309947 RMS 0.000210598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 59 Maximum DWI gradient std dev = 0.021275329 at pt 97 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27868 NET REACTION COORDINATE UP TO THIS POINT = 6.11386 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733294 2.387192 0.669452 2 6 0 0.060561 1.183867 1.296841 3 6 0 0.060561 1.183867 -1.296841 4 6 0 0.733294 2.387192 -0.669452 5 1 0 1.159778 3.179584 1.278438 6 1 0 1.159778 3.179584 -1.278438 7 6 0 -1.404784 1.137712 0.777583 8 1 0 -1.913941 0.252344 1.175562 9 1 0 -1.942576 2.007390 1.166598 10 6 0 -1.404784 1.137712 -0.777583 11 1 0 -1.913941 0.252344 -1.175562 12 1 0 -1.942576 2.007390 -1.166598 13 1 0 0.086534 1.198607 -2.389134 14 1 0 0.086534 1.198607 2.389134 15 6 0 0.820395 -0.076251 -0.769903 16 1 0 1.828780 -0.089710 -1.194533 17 6 0 0.820395 -0.076251 0.769903 18 1 0 1.828780 -0.089710 1.194533 19 6 0 0.136862 -1.380096 1.150441 20 6 0 0.136862 -1.380096 -1.150441 21 8 0 -0.083844 -1.821695 -2.241599 22 8 0 -0.083844 -1.821695 2.241599 23 8 0 -0.253498 -2.061993 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514654 0.000000 3 C 2.401430 2.593681 0.000000 4 C 1.338903 2.401430 1.514654 0.000000 5 H 1.086572 2.278487 3.438491 2.145705 0.000000 6 H 2.145705 3.438491 2.278487 1.086572 2.556876 7 C 2.478764 1.555312 2.540196 2.868185 3.316183 8 H 3.438252 2.186573 3.298359 3.869044 4.245829 9 H 2.748033 2.169726 3.280134 3.267355 3.318305 10 C 2.868185 2.540196 1.555312 2.478764 3.869553 11 H 3.869044 3.298359 2.186573 3.438252 4.902917 12 H 3.267355 3.280134 2.169726 2.748033 4.120296 13 H 3.344545 3.686096 1.092701 2.188227 4.304324 14 H 2.188227 1.092701 3.686096 3.344545 2.511925 15 C 2.854449 2.537061 1.562981 2.467028 3.861521 16 H 3.287792 3.309916 2.181528 2.758776 4.153485 17 C 2.467028 1.562981 2.537061 2.854449 3.312741 18 H 2.758776 2.181528 3.309916 3.287792 3.338097 19 C 3.844417 2.569273 3.545267 4.226133 4.674764 20 C 4.226133 3.545267 2.569273 3.844417 5.266545 21 O 5.182341 4.644869 3.153859 4.566628 6.240997 22 O 4.566628 3.153859 4.644869 5.182341 5.242811 23 O 4.606211 3.509422 3.509422 4.606211 5.577265 6 7 8 9 10 6 H 0.000000 7 C 3.869553 0.000000 8 H 4.902917 1.096132 0.000000 9 H 4.120296 1.094026 1.755302 0.000000 10 C 3.316183 1.555165 2.204063 2.196679 0.000000 11 H 4.245829 2.204063 2.351125 2.926896 1.096132 12 H 3.318305 2.196679 2.926896 2.333196 1.094026 13 H 2.511925 3.500833 4.195756 4.173086 2.196550 14 H 4.304324 2.196550 2.523899 2.503200 3.500833 15 C 3.312741 2.969821 3.371855 3.965552 2.534795 16 H 3.338097 3.981425 4.443232 4.918933 3.483726 17 C 3.861521 2.534795 2.783725 3.483236 2.969821 18 H 4.153485 3.483726 3.758367 4.315291 3.981425 19 C 5.266545 2.975744 2.621313 3.974844 3.526089 20 C 4.674764 3.526089 3.504418 4.600847 2.975744 21 O 5.242811 4.429270 4.396349 5.452759 3.556166 22 O 6.240997 3.556166 2.964342 4.390034 4.429270 23 O 5.577265 3.488296 3.081424 4.557830 3.488296 11 12 13 14 15 11 H 0.000000 12 H 1.755302 0.000000 13 H 2.523899 2.503200 0.000000 14 H 4.195756 4.173086 4.778268 0.000000 15 C 2.783725 3.483236 2.187630 3.484728 0.000000 16 H 3.758367 4.315291 2.474319 4.187823 1.094227 17 C 3.371855 3.965552 3.484728 2.187630 1.539806 18 H 4.443232 4.918933 4.187823 2.474319 2.208174 19 C 3.504418 4.600847 4.379593 2.861224 2.419701 20 C 2.621313 3.974844 2.861224 4.379593 1.520539 21 O 2.964342 4.390034 3.028699 5.531269 2.455629 22 O 4.396349 5.452759 5.531269 3.028699 3.596299 23 O 3.081424 4.557830 4.056489 4.056489 2.385198 16 17 18 19 20 16 H 0.000000 17 C 2.208174 0.000000 18 H 2.389067 1.094227 0.000000 19 C 3.166478 1.520539 2.128291 0.000000 20 C 2.128291 2.419701 3.166478 2.300882 0.000000 21 O 2.784645 3.596299 4.297081 3.427777 1.197642 22 O 4.297081 2.455629 2.784645 1.197642 3.427777 23 O 3.106878 2.385198 3.106878 1.393155 1.393155 21 22 23 21 O 0.000000 22 O 4.483198 0.000000 23 O 2.260817 2.260817 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2701613 0.9094476 0.6747866 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 832.7903345265 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= 7.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000135 0.000478 0.000000 Rot= 1.000000 0.000000 0.000000 0.000153 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.755754890 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641676. 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= 1.94D-01 7.98D-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= 1.87D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-04 1.60D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.59D-07 7.72D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D-10 1.67D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-13 7.69D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.28D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 394 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 0.000053857 -0.000015364 0.000004209 2 6 -0.000043887 0.000036166 0.000000967 3 6 -0.000043887 0.000036166 -0.000000967 4 6 0.000053857 -0.000015364 -0.000004209 5 1 0.000006857 -0.000009107 -0.000002509 6 1 0.000006857 -0.000009107 0.000002509 7 6 -0.000041882 0.000144851 0.000005538 8 1 -0.000004781 0.000024573 -0.000003345 9 1 0.000007073 0.000010492 -0.000001570 10 6 -0.000041882 0.000144851 -0.000005538 11 1 -0.000004781 0.000024573 0.000003345 12 1 0.000007073 0.000010492 0.000001570 13 1 -0.000003056 0.000003202 -0.000000074 14 1 -0.000003056 0.000003202 0.000000074 15 6 -0.000107473 -0.000012965 0.000011021 16 1 -0.000008352 -0.000002598 0.000003132 17 6 -0.000107473 -0.000012965 -0.000011021 18 1 -0.000008352 -0.000002598 -0.000003132 19 6 -0.000019887 -0.000142649 0.000032461 20 6 -0.000019888 -0.000142649 -0.000032461 21 8 -0.000189019 0.000075884 0.000089644 22 8 -0.000189019 0.000075884 -0.000089644 23 8 0.000701103 -0.000224969 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701103 RMS 0.000105561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 105 Maximum DWI gradient std dev = 0.043808516 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27855 NET REACTION COORDINATE UP TO THIS POINT = 6.39241 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694013 2.397540 0.704902 2 6 0 -0.115199 1.493423 1.372136 3 6 0 -0.115199 1.493423 -1.372136 4 6 0 0.694013 2.397540 -0.704902 5 1 0 1.481186 2.924958 1.239264 6 1 0 1.481186 2.924958 -1.239264 7 6 0 -1.451216 1.101127 0.779351 8 1 0 -1.792021 0.143953 1.183717 9 1 0 -2.176569 1.842944 1.139128 10 6 0 -1.451216 1.101127 -0.779351 11 1 0 -1.792021 0.143953 -1.183717 12 1 0 -2.176569 1.842944 -1.139128 13 1 0 -0.007208 1.359844 -2.445919 14 1 0 -0.007208 1.359844 2.445919 15 6 0 1.119960 -0.363858 -0.694505 16 1 0 1.926130 -0.055192 -1.343338 17 6 0 1.119960 -0.363858 0.694505 18 1 0 1.926130 -0.055192 1.343338 19 6 0 0.188846 -1.423203 1.137910 20 6 0 0.188846 -1.423203 -1.137910 21 8 0 -0.083820 -1.810761 -2.242765 22 8 0 -0.083820 -1.810761 2.242765 23 8 0 -0.415535 -1.970942 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384721 0.000000 3 C 2.405481 2.744272 0.000000 4 C 1.409804 2.405481 1.384721 0.000000 5 H 1.087821 2.148346 3.378927 2.162774 0.000000 6 H 2.162774 3.378927 2.148346 1.087821 2.478528 7 C 2.507636 1.513351 2.562760 2.913023 3.483800 8 H 3.389437 2.160625 3.341435 3.850441 4.295457 9 H 2.955735 2.103736 3.267699 3.456626 3.815751 10 C 2.913023 2.562760 1.513351 2.507636 4.000019 11 H 3.850441 3.341435 2.160625 3.389437 4.931400 12 H 3.456626 3.267699 2.103736 2.955735 4.495183 13 H 3.390604 3.821917 1.087435 2.144683 4.271472 14 H 2.144683 1.087435 3.821917 3.390604 2.474048 15 C 3.124914 3.040743 2.331157 2.794076 3.832265 16 H 3.424805 3.733501 2.562432 2.818085 3.968513 17 C 2.794076 2.331157 3.040743 3.124914 3.353142 18 H 2.818085 2.562432 3.733501 3.424805 3.014979 19 C 3.878243 2.941771 3.859985 4.271911 4.537281 20 C 4.271911 3.859985 2.941771 3.878243 5.121289 21 O 5.196495 4.897563 3.417106 4.547510 6.082828 22 O 4.547510 3.417106 4.897563 5.196495 5.087563 23 O 4.561975 3.738286 3.738286 4.561975 5.394735 6 7 8 9 10 6 H 0.000000 7 C 4.000019 0.000000 8 H 4.931400 1.093545 0.000000 9 H 4.495183 1.098120 1.742537 0.000000 10 C 3.483800 1.558703 2.210423 2.181053 0.000000 11 H 4.295457 2.210423 2.367434 2.903456 1.093545 12 H 3.815751 2.181053 2.903456 2.278255 1.098120 13 H 2.474048 3.543228 4.223530 4.218065 2.220257 14 H 4.271472 2.220257 2.501419 2.578220 3.543228 15 C 3.353142 3.305961 3.502174 4.370273 2.960460 16 H 3.014979 4.153233 4.500034 5.157295 3.614086 17 C 3.832265 2.960460 2.996136 3.991837 3.305961 18 H 3.968513 3.614086 3.726899 4.525125 4.153233 19 C 5.121289 3.031602 2.526245 4.032730 3.569025 20 C 4.537281 3.569025 3.430709 4.631178 3.031602 21 O 5.087563 4.413848 4.298795 5.400588 3.534182 22 O 6.082828 3.534182 2.803647 4.352835 4.413848 23 O 5.394735 3.334311 2.787235 4.352537 3.334311 11 12 13 14 15 11 H 0.000000 12 H 1.742537 0.000000 13 H 2.501419 2.578220 0.000000 14 H 4.223530 4.218065 4.891838 0.000000 15 C 2.996136 3.991837 2.703536 3.755518 0.000000 16 H 3.726899 4.525125 2.637386 4.483144 1.079893 17 C 3.502174 4.370273 3.755518 2.703536 1.389010 18 H 4.500034 5.157295 4.483144 2.637386 2.213140 19 C 3.430709 4.631178 4.541763 3.081343 2.312342 20 C 2.526245 4.032730 3.081343 4.541763 1.478442 21 O 2.803647 4.352835 3.178030 5.660597 2.437154 22 O 4.298795 5.400588 5.660597 3.178030 3.488577 23 O 2.787235 4.352537 4.152515 4.152515 2.328690 16 17 18 19 20 16 H 0.000000 17 C 2.213140 0.000000 18 H 2.686675 1.079893 0.000000 19 C 3.323582 1.478442 2.220768 0.000000 20 C 2.220768 2.312342 3.323582 2.275819 0.000000 21 O 2.816184 3.488577 4.470129 3.413723 1.202187 22 O 4.470129 2.437154 2.816184 1.202187 3.413723 23 O 3.310294 2.328690 3.310294 1.400047 1.400047 21 22 23 21 O 0.000000 22 O 4.485530 0.000000 23 O 2.272815 2.272815 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1925796 0.8543237 0.6591210 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 813.2872039579 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= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.004346 -0.006598 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000410 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.679586059 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.01D-01 1.37D-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= 1.66D-02 4.11D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.38D-07 7.43D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.43D-10 2.88D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-13 7.40D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.69D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 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 -0.000056771 -0.000057095 0.000365774 2 6 -0.001532344 0.002614818 0.000829461 3 6 -0.001532344 0.002614818 -0.000829460 4 6 -0.000056771 -0.000057095 -0.000365774 5 1 0.000039936 -0.000155604 -0.000022897 6 1 0.000039936 -0.000155604 0.000022897 7 6 -0.000212768 0.000228405 0.000053827 8 1 0.000100535 -0.000008627 0.000004666 9 1 -0.000124043 -0.000123311 -0.000030769 10 6 -0.000212768 0.000228405 -0.000053827 11 1 0.000100535 -0.000008627 -0.000004666 12 1 -0.000124043 -0.000123311 0.000030769 13 1 -0.000100573 0.000172795 -0.000047444 14 1 -0.000100573 0.000172795 0.000047444 15 6 0.002221704 -0.002378966 0.000134623 16 1 -0.000175261 0.000005568 0.000100971 17 6 0.002221704 -0.002378966 -0.000134623 18 1 -0.000175261 0.000005568 -0.000100971 19 6 0.000129831 -0.000479002 -0.000077934 20 6 0.000129831 -0.000479002 0.000077934 21 8 -0.000112035 0.000228295 0.000039170 22 8 -0.000112035 0.000228295 -0.000039170 23 8 -0.000356423 -0.000094553 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614818 RMS 0.000785103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003256 at pt 14 Maximum DWI gradient std dev = 0.050335561 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27897 NET REACTION COORDINATE UP TO THIS POINT = 0.27897 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693037 2.396717 0.707794 2 6 0 -0.124594 1.510647 1.377004 3 6 0 -0.124594 1.510647 -1.377004 4 6 0 0.693037 2.396717 -0.707794 5 1 0 1.488081 2.915338 1.239100 6 1 0 1.488081 2.915338 -1.239100 7 6 0 -1.452537 1.102292 0.779502 8 1 0 -1.785605 0.142398 1.183957 9 1 0 -2.186461 1.836477 1.137964 10 6 0 -1.452537 1.102292 -0.779502 11 1 0 -1.785605 0.142398 -1.183957 12 1 0 -2.186461 1.836477 -1.137964 13 1 0 -0.014103 1.371882 -2.449872 14 1 0 -0.014103 1.371882 2.449872 15 6 0 1.132979 -0.379431 -0.690814 16 1 0 1.924716 -0.050311 -1.346511 17 6 0 1.132979 -0.379431 0.690814 18 1 0 1.924716 -0.050311 1.346511 19 6 0 0.190017 -1.425958 1.137262 20 6 0 0.190017 -1.425958 -1.137262 21 8 0 -0.084548 -1.809881 -2.242865 22 8 0 -0.084548 -1.809881 2.242865 23 8 0 -0.417209 -1.971466 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378943 0.000000 3 C 2.408324 2.754008 0.000000 4 C 1.415587 2.408324 1.378943 0.000000 5 H 1.087818 2.143104 3.379035 2.165977 0.000000 6 H 2.165977 3.379035 2.143104 1.087818 2.478200 7 C 2.506824 1.512348 2.565289 2.913945 3.485054 8 H 3.384132 2.160632 3.345084 3.847641 4.290601 9 H 2.964864 2.101094 3.268413 3.465862 3.830982 10 C 2.913945 2.565289 1.512348 2.506824 4.001140 11 H 3.847641 3.345084 2.160632 3.384132 4.927212 12 H 3.465862 3.268413 2.101094 2.964864 4.507397 13 H 3.394288 3.830985 1.087433 2.141302 4.271689 14 H 2.141302 1.087433 3.830985 3.394288 2.470786 15 C 3.139530 3.070791 2.371654 2.810843 3.834862 16 H 3.424201 3.748839 2.576275 2.812995 3.958675 17 C 2.810843 2.371654 3.070791 3.139530 3.358901 18 H 2.812995 2.576275 3.748839 3.424201 2.999544 19 C 3.879474 2.963125 3.878681 4.274355 4.532350 20 C 4.274355 3.878681 2.963125 3.879474 5.116534 21 O 5.196777 4.912328 3.431796 4.544948 6.076589 22 O 4.544948 3.431796 4.912328 5.196777 5.080197 23 O 4.562307 3.755912 3.755912 4.562307 5.389467 6 7 8 9 10 6 H 0.000000 7 C 4.001140 0.000000 8 H 4.927212 1.093578 0.000000 9 H 4.507397 1.098256 1.741465 0.000000 10 C 3.485054 1.559004 2.210769 2.180447 0.000000 11 H 4.290601 2.210769 2.367914 2.902052 1.093578 12 H 3.830982 2.180447 2.902052 2.275928 1.098256 13 H 2.470786 3.545508 4.225466 4.219900 2.220790 14 H 4.271689 2.220790 2.500478 2.579939 3.545508 15 C 3.358901 3.322984 3.507878 4.390143 2.981319 16 H 2.999544 4.153825 4.495208 5.160849 3.613286 17 C 3.834862 2.981319 3.005600 4.016077 3.322984 18 H 3.958675 3.613286 3.718877 4.528271 4.153825 19 C 5.116534 3.036120 2.522896 4.036227 3.572676 20 C 4.532350 3.572676 3.427956 4.633334 3.036120 21 O 5.080197 4.414391 4.295125 5.398515 3.534625 22 O 6.076589 3.534625 2.797549 4.351410 4.414391 23 O 5.389467 3.335793 2.782568 4.350361 3.335793 11 12 13 14 15 11 H 0.000000 12 H 1.741465 0.000000 13 H 2.500478 2.579939 0.000000 14 H 4.225466 4.219900 4.899744 0.000000 15 C 3.005600 4.016077 2.734443 3.774493 0.000000 16 H 3.718877 4.528271 2.645574 4.493793 1.079401 17 C 3.507878 4.390143 3.774493 2.734443 1.381627 18 H 4.495208 5.160849 4.493793 2.645574 2.210398 19 C 3.427956 4.633334 4.553801 3.097179 2.307869 20 C 2.522896 4.036227 3.097179 4.553801 1.477739 21 O 2.797549 4.351410 3.189268 5.670128 2.436682 22 O 4.295125 5.398515 5.670128 3.189268 3.483536 23 O 2.782568 4.350361 4.164414 4.164414 2.326990 16 17 18 19 20 16 H 0.000000 17 C 2.210398 0.000000 18 H 2.693021 1.079401 0.000000 19 C 3.327268 1.477739 2.223819 0.000000 20 C 2.223819 2.307869 3.327268 2.274525 0.000000 21 O 2.817212 3.483536 4.474019 3.412923 1.202139 22 O 4.474019 2.436682 2.817212 1.202139 3.412923 23 O 3.314897 2.326990 3.314897 1.399881 1.399881 21 22 23 21 O 0.000000 22 O 4.485729 0.000000 23 O 2.273151 2.273151 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1890733 0.8508216 0.6575345 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 812.3410899403 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= 7.67D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000092 -0.000014 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000021 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.680336459 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.01D-01 1.35D-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= 1.61D-02 4.33D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.58D-07 8.06D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-10 3.02D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.99D-13 7.65D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.31D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 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 -0.000173853 -0.000127597 0.000717689 2 6 -0.002676482 0.004664932 0.001377087 3 6 -0.002676482 0.004664932 -0.001377087 4 6 -0.000173853 -0.000127597 -0.000717689 5 1 0.000116214 -0.000236876 -0.000018333 6 1 0.000116214 -0.000236876 0.000018333 7 6 -0.000412804 0.000398705 0.000071734 8 1 0.000168755 -0.000018925 0.000004669 9 1 -0.000223089 -0.000190006 -0.000043931 10 6 -0.000412804 0.000398705 -0.000071734 11 1 0.000168755 -0.000018925 -0.000004669 12 1 -0.000223089 -0.000190006 0.000043931 13 1 -0.000183886 0.000314170 -0.000096379 14 1 -0.000183886 0.000314170 0.000096379 15 6 0.003785970 -0.004265937 0.000594603 16 1 -0.000157978 0.000044789 0.000059246 17 6 0.003785970 -0.004265937 -0.000594603 18 1 -0.000157978 0.000044789 -0.000059246 19 6 0.000320627 -0.000853993 -0.000149856 20 6 0.000320627 -0.000853993 0.000149856 21 8 -0.000258549 0.000364181 0.000005582 22 8 -0.000258549 0.000364181 -0.000005582 23 8 -0.000609847 -0.000186881 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004664932 RMS 0.001385424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002761 at pt 14 Maximum DWI gradient std dev = 0.026363985 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27889 NET REACTION COORDINATE UP TO THIS POINT = 0.55785 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692189 2.396068 0.710519 2 6 0 -0.134077 1.527676 1.381780 3 6 0 -0.134077 1.527676 -1.381780 4 6 0 0.692189 2.396068 -0.710519 5 1 0 1.494349 2.906446 1.239113 6 1 0 1.494349 2.906446 -1.239113 7 6 0 -1.454049 1.103676 0.779642 8 1 0 -1.778934 0.140938 1.184109 9 1 0 -2.196761 1.829762 1.136890 10 6 0 -1.454049 1.103676 -0.779642 11 1 0 -1.778934 0.140938 -1.184109 12 1 0 -2.196761 1.829762 -1.136890 13 1 0 -0.021997 1.385285 -2.454042 14 1 0 -0.021997 1.385285 2.454042 15 6 0 1.146132 -0.395025 -0.687536 16 1 0 1.923821 -0.046381 -1.349278 17 6 0 1.146132 -0.395025 0.687536 18 1 0 1.923821 -0.046381 1.349278 19 6 0 0.191376 -1.428989 1.136655 20 6 0 0.191376 -1.428989 -1.136655 21 8 0 -0.085356 -1.808980 -2.242984 22 8 0 -0.085356 -1.808980 2.242984 23 8 0 -0.418825 -1.972012 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373831 0.000000 3 C 2.411335 2.763560 0.000000 4 C 1.421039 2.411335 1.373831 0.000000 5 H 1.087822 2.138488 3.379624 2.169104 0.000000 6 H 2.169104 3.379624 2.138488 1.087822 2.478226 7 C 2.506271 1.511513 2.567849 2.914995 3.486280 8 H 3.378809 2.160479 3.348490 3.844695 4.285492 9 H 2.974647 2.099021 3.269498 3.475580 3.846295 10 C 2.914995 2.567849 1.511513 2.506271 4.002300 11 H 3.844695 3.348490 2.160479 3.378809 4.922847 12 H 3.475580 3.269498 2.099021 2.974647 4.519837 13 H 3.397969 3.840101 1.087467 2.138134 4.272310 14 H 2.138134 1.087467 3.840101 3.397969 2.467649 15 C 3.154492 3.101255 2.411989 2.827860 3.838351 16 H 3.424214 3.764476 2.591073 2.809001 3.950114 17 C 2.827860 2.411989 3.101255 3.154492 3.365293 18 H 2.809001 2.591073 3.764476 3.424214 2.985929 19 C 3.881168 2.984606 3.897474 4.277140 4.528159 20 C 4.277140 3.897474 2.984606 3.881168 5.112534 21 O 5.197132 4.926922 3.446349 4.542626 6.070890 22 O 4.542626 3.446349 4.926922 5.197132 5.073309 23 O 4.562818 3.773356 3.773356 4.562818 5.384699 6 7 8 9 10 6 H 0.000000 7 C 4.002300 0.000000 8 H 4.922847 1.093622 0.000000 9 H 4.519837 1.098384 1.740383 0.000000 10 C 3.486280 1.559284 2.211048 2.179889 0.000000 11 H 4.285492 2.211048 2.368219 2.900645 1.093622 12 H 3.846295 2.179889 2.900645 2.273780 1.098384 13 H 2.467649 3.547787 4.227455 4.221606 2.221192 14 H 4.272310 2.221192 2.499591 2.581094 3.547787 15 C 3.365293 3.340608 3.513734 4.410571 3.002588 16 H 2.985929 4.155110 4.490383 5.165282 3.613464 17 C 3.838351 3.002588 3.014939 4.040610 3.340608 18 H 3.950114 3.613464 3.711168 4.532573 4.155110 19 C 5.112534 3.041262 2.519731 4.040130 3.576872 20 C 4.528159 3.576872 3.425309 4.635910 3.041262 21 O 5.073309 4.415105 4.291312 5.396482 3.535287 22 O 6.070890 3.535287 2.791344 4.349933 4.415105 23 O 5.384699 3.337572 2.777871 4.348225 3.337572 11 12 13 14 15 11 H 0.000000 12 H 1.740383 0.000000 13 H 2.499591 2.581094 0.000000 14 H 4.227455 4.221606 4.908085 0.000000 15 C 3.014939 4.040610 2.766690 3.795200 0.000000 16 H 3.711168 4.532573 2.656385 4.505677 1.079006 17 C 3.513734 4.410571 3.795200 2.766690 1.375072 18 H 4.490383 5.165282 4.505677 2.656385 2.207932 19 C 3.425309 4.635910 4.567141 3.114671 2.303978 20 C 2.519731 4.040130 3.114671 4.567141 1.477278 21 O 2.791344 4.349933 3.201857 5.680616 2.436237 22 O 4.291312 5.396482 5.680616 3.201857 3.479048 23 O 2.777871 4.348225 4.177468 4.177468 2.325658 16 17 18 19 20 16 H 0.000000 17 C 2.207932 0.000000 18 H 2.698557 1.079006 0.000000 19 C 3.330591 1.477278 2.226697 0.000000 20 C 2.226697 2.303978 3.330591 2.273310 0.000000 21 O 2.818201 3.479048 4.477487 3.412174 1.202055 22 O 4.477487 2.436237 2.818201 1.202055 3.412174 23 O 3.319126 2.325658 3.319126 1.399716 1.399716 21 22 23 21 O 0.000000 22 O 4.485967 0.000000 23 O 2.273490 2.273490 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1854606 0.8471770 0.6558757 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 811.3496836628 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= 7.67D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000115 0.000006 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000032 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.681445739 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.01D-01 1.34D-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= 1.57D-02 4.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.74D-07 8.54D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-10 3.09D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.12D-13 7.32D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-16 1.94D-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 -0.000207708 -0.000145045 0.000879257 2 6 -0.003534699 0.006112939 0.001757636 3 6 -0.003534699 0.006112939 -0.001757636 4 6 -0.000207708 -0.000145045 -0.000879257 5 1 0.000149953 -0.000275277 -0.000010463 6 1 0.000149953 -0.000275277 0.000010463 7 6 -0.000621104 0.000606992 0.000080303 8 1 0.000224920 -0.000024618 0.000000934 9 1 -0.000308119 -0.000245671 -0.000048008 10 6 -0.000621104 0.000606992 -0.000080303 11 1 0.000224920 -0.000024618 -0.000000934 12 1 -0.000308119 -0.000245671 0.000048008 13 1 -0.000268956 0.000449824 -0.000135731 14 1 -0.000268956 0.000449824 0.000135731 15 6 0.004969329 -0.005654896 0.000768928 16 1 -0.000130769 0.000043068 0.000036853 17 6 0.004969329 -0.005654896 -0.000768928 18 1 -0.000130769 0.000043068 -0.000036853 19 6 0.000515429 -0.001210103 -0.000191989 20 6 0.000515429 -0.001210103 0.000191989 21 8 -0.000402811 0.000476352 -0.000021758 22 8 -0.000402811 0.000476352 0.000021758 23 8 -0.000770928 -0.000267131 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006112939 RMS 0.001825127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002482 at pt 19 Maximum DWI gradient std dev = 0.015472471 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 0.83676 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691500 2.395569 0.713010 2 6 0 -0.143626 1.544483 1.386425 3 6 0 -0.143626 1.544483 -1.386425 4 6 0 0.691500 2.395569 -0.713010 5 1 0 1.499876 2.898466 1.239298 6 1 0 1.499876 2.898466 -1.239298 7 6 0 -1.455797 1.105360 0.779768 8 1 0 -1.772013 0.139626 1.184119 9 1 0 -2.207494 1.822840 1.135985 10 6 0 -1.455797 1.105360 -0.779768 11 1 0 -1.772013 0.139626 -1.184119 12 1 0 -2.207494 1.822840 -1.135985 13 1 0 -0.030961 1.400181 -2.458431 14 1 0 -0.030961 1.400181 2.458431 15 6 0 1.159410 -0.410640 -0.684711 16 1 0 1.923662 -0.043716 -1.351684 17 6 0 1.159410 -0.410640 0.684711 18 1 0 1.923662 -0.043716 1.351684 19 6 0 0.192959 -1.432325 1.136093 20 6 0 0.192959 -1.432325 -1.136093 21 8 0 -0.086277 -1.808056 -2.243123 22 8 0 -0.086277 -1.808056 2.243123 23 8 0 -0.420361 -1.972591 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369405 0.000000 3 C 2.414417 2.772851 0.000000 4 C 1.426020 2.414417 1.369405 0.000000 5 H 1.087822 2.134482 3.380649 2.172069 0.000000 6 H 2.172069 3.380649 2.134482 1.087822 2.478595 7 C 2.505988 1.510846 2.570412 2.916146 3.487463 8 H 3.373443 2.160139 3.351562 3.841520 4.280129 9 H 2.985145 2.097559 3.271023 3.485823 3.861637 10 C 2.916146 2.570412 1.510846 2.505988 4.003481 11 H 3.841520 3.351562 2.160139 3.373443 4.918273 12 H 3.485823 3.271023 2.097559 2.985145 4.532497 13 H 3.401586 3.849212 1.087526 2.135237 4.273349 14 H 2.135237 1.087526 3.849212 3.401586 2.464671 15 C 3.169759 3.132094 2.452104 2.845092 3.842904 16 H 3.425098 3.780648 2.607156 2.806464 3.943250 17 C 2.845092 2.452104 3.132094 3.169759 3.372487 18 H 2.806464 2.607156 3.780648 3.425098 2.974670 19 C 3.883338 3.006217 3.916347 4.280245 4.524868 20 C 4.280245 3.916347 3.006217 3.883338 5.109429 21 O 5.197511 4.941298 3.460742 4.540555 6.065846 22 O 4.540555 3.460742 4.941298 5.197511 5.067040 23 O 4.563490 3.790589 3.790589 4.563490 5.380554 6 7 8 9 10 6 H 0.000000 7 C 4.003481 0.000000 8 H 4.918273 1.093680 0.000000 9 H 4.532497 1.098507 1.739302 0.000000 10 C 3.487463 1.559536 2.211219 2.179435 0.000000 11 H 4.280129 2.211219 2.368238 2.899265 1.093680 12 H 3.861637 2.179435 2.899265 2.271970 1.098507 13 H 2.464671 3.550072 4.229472 4.223241 2.221483 14 H 4.273349 2.221483 2.498827 2.581628 3.550072 15 C 3.372487 3.358908 3.519738 4.431637 3.024334 16 H 2.974670 4.157428 4.485747 5.170975 3.614997 17 C 3.842904 3.024334 3.024143 4.065480 3.358908 18 H 3.943250 3.614997 3.704012 4.538392 4.157428 19 C 5.109429 3.047163 2.516833 4.044536 3.581726 20 C 4.524868 3.581726 3.422795 4.639031 3.047163 21 O 5.067040 4.416044 4.287325 5.394565 3.536238 22 O 6.065846 3.536238 2.785078 4.348416 4.416044 23 O 5.380554 3.339752 2.773186 4.346217 3.339752 11 12 13 14 15 11 H 0.000000 12 H 1.739302 0.000000 13 H 2.498827 2.581628 0.000000 14 H 4.229472 4.223241 4.916862 0.000000 15 C 3.024143 4.065480 2.800383 3.817774 0.000000 16 H 3.704012 4.538392 2.670258 4.519112 1.078688 17 C 3.519738 4.431637 3.817774 2.800383 1.369421 18 H 4.485747 5.170975 4.519112 2.670258 2.205815 19 C 3.422795 4.639031 4.581903 3.133976 2.300694 20 C 2.516833 4.044536 3.133976 4.581903 1.477029 21 O 2.785078 4.348416 3.215930 5.692140 2.435807 22 O 4.287325 5.394565 5.692140 3.215930 3.475157 23 O 2.773186 4.346217 4.191791 4.191791 2.324692 16 17 18 19 20 16 H 0.000000 17 C 2.205815 0.000000 18 H 2.703369 1.078688 0.000000 19 C 3.333557 1.477029 2.229360 0.000000 20 C 2.229360 2.300694 3.333557 2.272186 0.000000 21 O 2.819115 3.475157 4.480557 3.411488 1.201941 22 O 4.480557 2.435807 2.819115 1.201941 3.411488 23 O 3.322958 2.324692 3.322958 1.399556 1.399556 21 22 23 21 O 0.000000 22 O 4.486246 0.000000 23 O 2.273826 2.273826 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1817402 0.8433792 0.6541434 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 810.3098823735 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= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000138 0.000028 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000039 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.682809045 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0090 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.01D-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= 1.63D-02 4.72D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-07 8.88D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-10 3.10D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.24D-13 6.74D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.75D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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. Calling FoFJK, ICntrl= 100127 FMM=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 -0.000205608 -0.000130893 0.000935199 2 6 -0.004117418 0.007039970 0.001965504 3 6 -0.004117418 0.007039970 -0.001965504 4 6 -0.000205608 -0.000130893 -0.000935199 5 1 0.000159676 -0.000279486 -0.000000764 6 1 0.000159676 -0.000279486 0.000000764 7 6 -0.000827929 0.000828019 0.000082449 8 1 0.000266524 -0.000023556 -0.000005254 9 1 -0.000371944 -0.000286091 -0.000046422 10 6 -0.000827929 0.000828019 -0.000082449 11 1 0.000266524 -0.000023556 0.000005254 12 1 -0.000371944 -0.000286091 0.000046422 13 1 -0.000348674 0.000572750 -0.000165265 14 1 -0.000348674 0.000572750 0.000165265 15 6 0.005784729 -0.006601575 0.000806320 16 1 -0.000087077 0.000015198 0.000022208 17 6 0.005784729 -0.006601575 -0.000806320 18 1 -0.000087077 0.000015198 -0.000022208 19 6 0.000712124 -0.001525703 -0.000208380 20 6 0.000712124 -0.001525703 0.000208380 21 8 -0.000542182 0.000557034 -0.000048611 22 8 -0.000542182 0.000557034 0.000048611 23 8 -0.000844442 -0.000331334 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007039970 RMS 0.002120723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002108 at pt 19 Maximum DWI gradient std dev = 0.011009026 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 1.11567 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690943 2.395207 0.715257 2 6 0 -0.153209 1.561049 1.390890 3 6 0 -0.153209 1.561049 -1.390890 4 6 0 0.690943 2.395207 -0.715257 5 1 0 1.504645 2.891461 1.239637 6 1 0 1.504645 2.891461 -1.239637 7 6 0 -1.457802 1.107373 0.779877 8 1 0 -1.764898 0.138514 1.183977 9 1 0 -2.218597 1.815790 1.135279 10 6 0 -1.457802 1.107373 -0.779877 11 1 0 -1.764898 0.138514 -1.183977 12 1 0 -2.218597 1.815790 -1.135279 13 1 0 -0.040993 1.416586 -2.463000 14 1 0 -0.040993 1.416586 2.463000 15 6 0 1.172781 -0.426268 -0.682301 16 1 0 1.924375 -0.042453 -1.353747 17 6 0 1.172781 -0.426268 0.682301 18 1 0 1.924375 -0.042453 1.353747 19 6 0 0.194793 -1.435970 1.135581 20 6 0 0.194793 -1.435970 -1.135581 21 8 0 -0.087321 -1.807114 -2.243284 22 8 0 -0.087321 -1.807114 2.243284 23 8 0 -0.421790 -1.973204 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365610 0.000000 3 C 2.417492 2.781780 0.000000 4 C 1.430514 2.417492 1.365610 0.000000 5 H 1.087821 2.131046 3.382034 2.174854 0.000000 6 H 2.174854 3.382034 2.131046 1.087821 2.479274 7 C 2.505953 1.510338 2.572939 2.917370 3.488617 8 H 3.368014 2.159620 3.354264 3.838087 4.274545 9 H 2.996258 2.096677 3.272957 3.496517 3.876918 10 C 2.917370 2.572939 1.510338 2.505953 4.004686 11 H 3.838087 3.354264 2.159620 3.368014 4.913506 12 H 3.496517 3.272957 2.096677 2.996258 4.545308 13 H 3.405106 3.858229 1.087603 2.132612 4.274783 14 H 2.132612 1.087603 3.858229 3.405106 2.461884 15 C 3.185288 3.163195 2.491943 2.862512 3.848547 16 H 3.426998 3.797447 2.624681 2.805567 3.938231 17 C 2.862512 2.491943 3.163195 3.185288 3.380545 18 H 2.805567 2.624681 3.797447 3.426998 2.965982 19 C 3.885969 3.027938 3.935262 4.283653 4.522522 20 C 4.283653 3.935262 3.027938 3.885969 5.107253 21 O 5.197899 4.955410 3.474973 4.538729 6.061494 22 O 4.538729 3.474973 4.955410 5.197899 5.061450 23 O 4.564294 3.807579 3.807579 4.564294 5.377065 6 7 8 9 10 6 H 0.000000 7 C 4.004686 0.000000 8 H 4.913506 1.093751 0.000000 9 H 4.545308 1.098623 1.738237 0.000000 10 C 3.488617 1.559755 2.211271 2.179102 0.000000 11 H 4.274545 2.211271 2.367954 2.897938 1.093751 12 H 3.876918 2.179102 2.897938 2.270557 1.098623 13 H 2.461884 3.552353 4.231519 4.224799 2.221680 14 H 4.274783 2.221680 2.498242 2.581504 3.552353 15 C 3.380545 3.377868 3.525895 4.453298 3.046563 16 H 2.965982 4.160958 4.481464 5.178081 3.618086 17 C 3.848547 3.046563 3.033252 4.090655 3.377868 18 H 3.938231 3.618086 3.697608 4.545878 4.160958 19 C 5.107253 3.053881 2.514305 4.049493 3.587289 20 C 4.522522 3.587289 3.420488 4.642757 3.053881 21 O 5.061450 4.417234 4.283205 5.392815 3.537514 22 O 6.061494 3.537514 2.778824 4.346889 4.417234 23 O 5.377065 3.342377 2.768591 4.344404 3.342377 11 12 13 14 15 11 H 0.000000 12 H 1.738237 0.000000 13 H 2.498242 2.581504 0.000000 14 H 4.231519 4.224799 4.925999 0.000000 15 C 3.033252 4.090655 2.835533 3.842171 0.000000 16 H 3.697608 4.545878 2.687361 4.534205 1.078446 17 C 3.525895 4.453298 3.842171 2.835533 1.364603 18 H 4.481464 5.178081 4.534205 2.687361 2.204019 19 C 3.420488 4.642757 4.598092 3.155108 2.297968 20 C 2.514305 4.049493 3.155108 4.598092 1.476964 21 O 2.778824 4.346889 3.231511 5.704690 2.435418 22 O 4.283205 5.392815 5.704690 3.231511 3.471836 23 O 2.768591 4.344404 4.207381 4.207381 2.324049 16 17 18 19 20 16 H 0.000000 17 C 2.204019 0.000000 18 H 2.707494 1.078446 0.000000 19 C 3.336180 1.476964 2.231802 0.000000 20 C 2.231802 2.297968 3.336180 2.271163 0.000000 21 O 2.819969 3.471836 4.483255 3.410875 1.201807 22 O 4.483255 2.435418 2.819969 1.201807 3.410875 23 O 3.326397 2.324049 3.326397 1.399407 1.399407 21 22 23 21 O 0.000000 22 O 4.486568 0.000000 23 O 2.274154 2.274154 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1779305 0.8394313 0.6523421 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 809.2249391513 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= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000159 0.000051 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.684336805 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0090 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.01D-01 1.30D-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= 1.68D-02 4.90D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.94D-07 9.09D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.22D-10 3.09D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.40D-13 6.12D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 -0.000187166 -0.000099486 0.000915844 2 6 -0.004463778 0.007543123 0.002030149 3 6 -0.004463778 0.007543123 -0.002030149 4 6 -0.000187166 -0.000099486 -0.000915844 5 1 0.000151989 -0.000260064 0.000008484 6 1 0.000151989 -0.000260064 -0.000008484 7 6 -0.001022185 0.001048864 0.000079344 8 1 0.000292948 -0.000016433 -0.000012473 9 1 -0.000414824 -0.000310398 -0.000040630 10 6 -0.001022185 0.001048864 -0.000079344 11 1 0.000292948 -0.000016433 0.000012473 12 1 -0.000414824 -0.000310398 0.000040630 13 1 -0.000417541 0.000676789 -0.000183760 14 1 -0.000417541 0.000676789 0.000183760 15 6 0.006282249 -0.007178440 0.000758097 16 1 -0.000033037 -0.000030726 0.000013657 17 6 0.006282249 -0.007178440 -0.000758097 18 1 -0.000033037 -0.000030726 -0.000013657 19 6 0.000899782 -0.001789928 -0.000204906 20 6 0.000899782 -0.001789928 0.000204906 21 8 -0.000668572 0.000607975 -0.000071653 22 8 -0.000668572 0.000607975 0.000071653 23 8 -0.000839729 -0.000382552 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007543123 RMS 0.002296628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001732 at pt 67 Maximum DWI gradient std dev = 0.008477036 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 1.39458 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690489 2.394966 0.717264 2 6 0 -0.162796 1.577361 1.395131 3 6 0 -0.162796 1.577361 -1.395131 4 6 0 0.690489 2.394966 -0.717264 5 1 0 1.508661 2.885455 1.240109 6 1 0 1.508661 2.885455 -1.240109 7 6 0 -1.460081 1.109741 0.779968 8 1 0 -1.757675 0.137666 1.183686 9 1 0 -2.229980 1.808718 1.134790 10 6 0 -1.460081 1.109741 -0.779968 11 1 0 -1.757675 0.137666 -1.183686 12 1 0 -2.229980 1.808718 -1.134790 13 1 0 -0.052045 1.434448 -2.467690 14 1 0 -0.052045 1.434448 2.467690 15 6 0 1.186212 -0.441901 -0.680264 16 1 0 1.926066 -0.042689 -1.355486 17 6 0 1.186212 -0.441901 0.680264 18 1 0 1.926066 -0.042689 1.355486 19 6 0 0.196894 -1.439920 1.135123 20 6 0 0.196894 -1.439920 -1.135123 21 8 0 -0.088489 -1.806161 -2.243463 22 8 0 -0.088489 -1.806161 2.243463 23 8 0 -0.423077 -1.973859 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362379 0.000000 3 C 2.420493 2.790262 0.000000 4 C 1.434528 2.420493 1.362379 0.000000 5 H 1.087820 2.128124 3.383692 2.177451 0.000000 6 H 2.177451 3.383692 2.128124 1.087820 2.480218 7 C 2.506130 1.509980 2.575397 2.918640 3.489745 8 H 3.362508 2.158950 3.356584 3.834386 4.268779 9 H 3.007849 2.096319 3.275252 3.507553 3.892029 10 C 2.918640 2.575397 1.509980 2.506130 4.005908 11 H 3.834386 3.356584 2.158950 3.362508 4.908572 12 H 3.507553 3.275252 2.096319 3.007849 4.558173 13 H 3.408502 3.867050 1.087692 2.130245 4.276564 14 H 2.130245 1.087692 3.867050 3.408502 2.459305 15 C 3.201037 3.194450 2.531458 2.880091 3.855270 16 H 3.430030 3.814945 2.643763 2.806446 3.935146 17 C 2.880091 2.531458 3.194450 3.201037 3.389499 18 H 2.806446 2.643763 3.814945 3.430030 2.959995 19 C 3.889034 3.049748 3.954180 4.287344 4.521131 20 C 4.287344 3.954180 3.049748 3.889034 5.106009 21 O 5.198286 4.969216 3.489042 4.537131 6.057840 22 O 4.537131 3.489042 4.969216 5.198286 5.056567 23 O 4.565208 3.824303 3.824303 4.565208 5.374236 6 7 8 9 10 6 H 0.000000 7 C 4.005908 0.000000 8 H 4.908572 1.093837 0.000000 9 H 4.558173 1.098733 1.737203 0.000000 10 C 3.489745 1.559936 2.211205 2.178902 0.000000 11 H 4.268779 2.211205 2.367372 2.896690 1.093837 12 H 3.892029 2.178902 2.896690 2.269580 1.098733 13 H 2.459305 3.554615 4.233600 4.226268 2.221802 14 H 4.276564 2.221802 2.497896 2.580717 3.554615 15 C 3.389499 3.397460 3.532235 4.475497 3.069267 16 H 2.959995 4.165843 4.477709 5.186705 3.622886 17 C 3.855270 3.069267 3.042335 4.116096 3.397460 18 H 3.935146 3.622886 3.692153 4.555122 4.165843 19 C 5.106009 3.061449 2.512266 4.055042 3.593592 20 C 4.521131 3.593592 3.418478 4.647136 3.061449 21 O 5.056567 4.418697 4.279019 5.391283 3.539148 22 O 6.057840 3.539148 2.772684 4.345399 4.418697 23 O 5.374236 3.345491 2.764200 4.342871 3.345491 11 12 13 14 15 11 H 0.000000 12 H 1.737203 0.000000 13 H 2.497896 2.580717 0.000000 14 H 4.233600 4.226268 4.935381 0.000000 15 C 3.042335 4.116096 2.872083 3.868279 0.000000 16 H 3.692153 4.555122 2.707740 4.550993 1.078276 17 C 3.532235 4.475497 3.868279 2.872083 1.360528 18 H 4.477709 5.186705 4.550993 2.707740 2.202506 19 C 3.418478 4.647136 4.615650 3.178003 2.295739 20 C 2.512266 4.055042 3.178003 4.615650 1.477054 21 O 2.772684 4.345399 3.248562 5.718203 2.435089 22 O 4.279019 5.391283 5.718203 3.248562 3.469041 23 O 2.764200 4.342871 4.224182 4.224182 2.323675 16 17 18 19 20 16 H 0.000000 17 C 2.202506 0.000000 18 H 2.710973 1.078276 0.000000 19 C 3.338476 1.477054 2.234021 0.000000 20 C 2.234021 2.295739 3.338476 2.270245 0.000000 21 O 2.820774 3.469041 4.485611 3.410340 1.201664 22 O 4.485611 2.435089 2.820774 1.201664 3.410340 23 O 3.329449 2.323675 3.329449 1.399271 1.399271 21 22 23 21 O 0.000000 22 O 4.486926 0.000000 23 O 2.274467 2.274467 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1740542 0.8353398 0.6504763 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 808.0995987317 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= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000177 0.000075 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000050 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.685956253 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0090 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.02D-01 1.28D-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= 1.74D-02 5.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-04 1.96D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.97D-07 9.21D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.29D-10 3.05D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-13 6.13D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.64D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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. Calling FoFJK, ICntrl= 100127 FMM=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 -0.000167164 -0.000061855 0.000849630 2 6 -0.004617783 0.007719160 0.001984447 3 6 -0.004617783 0.007719160 -0.001984447 4 6 -0.000167164 -0.000061855 -0.000849630 5 1 0.000133557 -0.000226446 0.000016175 6 1 0.000133557 -0.000226446 -0.000016175 7 6 -0.001194520 0.001259086 0.000072530 8 1 0.000304585 -0.000004147 -0.000019564 9 1 -0.000438127 -0.000318859 -0.000032380 10 6 -0.001194520 0.001259086 -0.000072529 11 1 0.000304585 -0.000004147 0.000019564 12 1 -0.000438127 -0.000318859 0.000032380 13 1 -0.000471883 0.000757736 -0.000191042 14 1 -0.000471883 0.000757736 0.000191042 15 6 0.006517731 -0.007461394 0.000667400 16 1 0.000025892 -0.000086294 0.000008983 17 6 0.006517731 -0.007461395 -0.000667400 18 1 0.000025892 -0.000086294 -0.000008983 19 6 0.001067467 -0.001995915 -0.000187744 20 6 0.001067467 -0.001995915 0.000187744 21 8 -0.000774889 0.000631978 -0.000088386 22 8 -0.000774889 0.000631978 0.000088386 23 8 -0.000769731 -0.000426099 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007719160 RMS 0.002377850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001390 at pt 67 Maximum DWI gradient std dev = 0.006823522 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.67350 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690105 2.394831 0.719043 2 6 0 -0.172360 1.593411 1.399111 3 6 0 -0.172360 1.593411 -1.399111 4 6 0 0.690105 2.394831 -0.719043 5 1 0 1.511947 2.880433 1.240689 6 1 0 1.511947 2.880433 -1.240689 7 6 0 -1.462638 1.112488 0.780039 8 1 0 -1.750454 0.137156 1.183258 9 1 0 -2.241541 1.801753 1.134521 10 6 0 -1.462638 1.112488 -0.780039 11 1 0 -1.750454 0.137156 -1.183258 12 1 0 -2.241541 1.801753 -1.134521 13 1 0 -0.064026 1.453657 -2.472428 14 1 0 -0.064026 1.453657 2.472428 15 6 0 1.199668 -0.457537 -0.678550 16 1 0 1.928810 -0.044484 -1.356927 17 6 0 1.199668 -0.457537 0.678550 18 1 0 1.928810 -0.044484 1.356927 19 6 0 0.199265 -1.444161 1.134718 20 6 0 0.199265 -1.444161 -1.134718 21 8 0 -0.089776 -1.805206 -2.243656 22 8 0 -0.089776 -1.805206 2.243656 23 8 0 -0.424189 -1.974565 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359637 0.000000 3 C 2.423364 2.798222 0.000000 4 C 1.438085 2.423364 1.359637 0.000000 5 H 1.087818 2.125656 3.385537 2.179858 0.000000 6 H 2.179858 3.385537 2.125656 1.087818 2.481378 7 C 2.506477 1.509754 2.577751 2.919924 3.490844 8 H 3.356922 2.158160 3.358526 3.830428 4.262879 9 H 3.019754 2.096408 3.277836 3.518805 3.906853 10 C 2.919924 2.577751 1.509754 2.506477 4.007135 11 H 3.830428 3.358526 2.158160 3.356922 4.903505 12 H 3.518805 3.277836 2.096408 3.019754 4.570979 13 H 3.411745 3.875575 1.087785 2.128117 4.278623 14 H 2.128117 1.087785 3.875575 3.411745 2.456941 15 C 3.216975 3.225760 2.570614 2.897809 3.863036 16 H 3.434283 3.833192 2.664469 2.809189 3.934021 17 C 2.897809 2.570614 3.225760 3.216975 3.399348 18 H 2.809189 2.664469 3.833192 3.434283 2.956759 19 C 3.892502 3.071621 3.973065 4.291296 4.520673 20 C 4.291296 3.973065 3.071621 3.892502 5.105665 21 O 5.198665 4.982688 3.502953 4.535744 6.054866 22 O 4.535744 3.502953 4.982688 5.198665 5.052393 23 O 4.566212 3.840753 3.840753 4.566212 5.372052 6 7 8 9 10 6 H 0.000000 7 C 4.007135 0.000000 8 H 4.903505 1.093936 0.000000 9 H 4.570979 1.098834 1.736211 0.000000 10 C 3.490844 1.560078 2.211029 2.178834 0.000000 11 H 4.262879 2.211029 2.366517 2.895540 1.093936 12 H 3.906853 2.178834 2.895540 2.269043 1.098834 13 H 2.456941 3.556833 4.235713 4.227627 2.221868 14 H 4.278623 2.221868 2.497835 2.579291 3.556833 15 C 3.399348 3.417651 3.538815 4.498171 3.092435 16 H 2.956759 4.172185 4.474654 5.196897 3.629505 17 C 3.863036 3.092435 3.051494 4.141766 3.417651 18 H 3.934021 3.629505 3.687837 4.566168 4.172185 19 C 5.105665 3.069882 2.510841 4.061219 3.600649 20 C 4.520673 3.600649 3.416868 4.652198 3.069882 21 O 5.052393 4.420455 4.274853 5.390022 3.541167 22 O 6.054866 3.541167 2.766779 4.344011 4.420455 23 O 5.372052 3.349139 2.760153 4.341715 3.349139 11 12 13 14 15 11 H 0.000000 12 H 1.736211 0.000000 13 H 2.497835 2.579291 0.000000 14 H 4.235713 4.227627 4.944856 0.000000 15 C 3.051494 4.141766 2.909912 3.895928 0.000000 16 H 3.687837 4.566168 2.731330 4.569440 1.078173 17 C 3.538815 4.498171 3.895928 2.909912 1.357101 18 H 4.474654 5.196897 4.569440 2.731330 2.201234 19 C 3.416868 4.652198 4.634456 3.202521 2.293944 20 C 2.510841 4.061219 3.202521 4.634456 1.477269 21 O 2.766779 4.344011 3.266985 5.732566 2.434838 22 O 4.274853 5.390022 5.732566 3.266985 3.466723 23 O 2.760153 4.341715 4.242090 4.242090 2.323513 16 17 18 19 20 16 H 0.000000 17 C 2.201234 0.000000 18 H 2.713854 1.078173 0.000000 19 C 3.340467 1.477269 2.236024 0.000000 20 C 2.236024 2.293944 3.340467 2.269437 0.000000 21 O 2.821546 3.466723 4.487654 3.409885 1.201516 22 O 4.487654 2.434838 2.821546 1.201516 3.409885 23 O 3.332127 2.323513 3.332127 1.399145 1.399145 21 22 23 21 O 0.000000 22 O 4.487313 0.000000 23 O 2.274754 2.274754 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1701364 0.8311128 0.6485509 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 806.9395486355 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= 7.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000192 0.000099 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000053 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.687610796 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0090 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.02D-01 1.27D-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= 1.80D-02 5.23D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.98D-07 9.23D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.32D-10 3.00D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.65D-13 5.93D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.76D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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. Calling FoFJK, ICntrl= 100127 FMM=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 -0.000154361 -0.000023805 0.000759479 2 6 -0.004624448 0.007655239 0.001861143 3 6 -0.004624448 0.007655239 -0.001861143 4 6 -0.000154361 -0.000023805 -0.000759479 5 1 0.000109885 -0.000186452 0.000021815 6 1 0.000109885 -0.000186452 -0.000021815 7 6 -0.001338837 0.001451648 0.000063391 8 1 0.000303219 0.000012076 -0.000025742 9 1 -0.000444455 -0.000312867 -0.000023358 10 6 -0.001338837 0.001451648 -0.000063391 11 1 0.000303219 0.000012076 0.000025742 12 1 -0.000444455 -0.000312867 0.000023358 13 1 -0.000509903 0.000813564 -0.000187968 14 1 -0.000509904 0.000813564 0.000187968 15 6 0.006548923 -0.007522333 0.000562541 16 1 0.000084703 -0.000144410 0.000006608 17 6 0.006548923 -0.007522333 -0.000562541 18 1 0.000084703 -0.000144410 -0.000006608 19 6 0.001205902 -0.002142039 -0.000162356 20 6 0.001205902 -0.002142039 0.000162356 21 8 -0.000855797 0.000632889 -0.000097170 22 8 -0.000855797 0.000632889 0.000097170 23 8 -0.000649661 -0.000467022 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007655239 RMS 0.002387771 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= -0.0004952877 Current lowest Hessian eigenvalue = 0.0000117568 Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001071 at pt 45 Maximum DWI gradient std dev = 0.005753849 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.95242 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689756 2.394792 0.720610 2 6 0 -0.181877 1.609196 1.402802 3 6 0 -0.181877 1.609196 -1.402802 4 6 0 0.689756 2.394792 -0.720610 5 1 0 1.514547 2.876347 1.241351 6 1 0 1.514547 2.876347 -1.241351 7 6 0 -1.465476 1.115635 0.780089 8 1 0 -1.743349 0.137053 1.182712 9 1 0 -2.253177 1.795036 1.134461 10 6 0 -1.465476 1.115635 -0.780089 11 1 0 -1.743349 0.137053 -1.182712 12 1 0 -2.253177 1.795036 -1.134461 13 1 0 -0.076813 1.474046 -2.477127 14 1 0 -0.076813 1.474046 2.477127 15 6 0 1.213118 -0.473179 -0.677114 16 1 0 1.932649 -0.047855 -1.358097 17 6 0 1.213118 -0.473179 0.677114 18 1 0 1.932649 -0.047855 1.358097 19 6 0 0.201895 -1.448674 1.134369 20 6 0 0.201895 -1.448674 -1.134369 21 8 0 -0.091173 -1.804258 -2.243856 22 8 0 -0.091173 -1.804258 2.243856 23 8 0 -0.425090 -1.975340 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357311 0.000000 3 C 2.426064 2.805604 0.000000 4 C 1.441220 2.426064 1.357311 0.000000 5 H 1.087817 2.123580 3.387488 2.182079 0.000000 6 H 2.182079 3.387488 2.123580 1.087817 2.482702 7 C 2.506952 1.509635 2.579969 2.921193 3.491906 8 H 3.351257 2.157276 3.360101 3.826228 4.256884 9 H 3.031804 2.096861 3.280628 3.530135 3.921275 10 C 2.921193 2.579969 1.509635 2.506952 4.008349 11 H 3.826228 3.360101 2.157276 3.351257 4.898336 12 H 3.530135 3.280628 2.096861 3.031804 4.583607 13 H 3.414810 3.883704 1.087878 2.126207 4.280883 14 H 2.126207 1.087878 3.883704 3.414810 2.454795 15 C 3.233079 3.257045 2.609391 2.915658 3.871782 16 H 3.439815 3.852220 2.686826 2.813840 3.934831 17 C 2.915658 2.609391 3.257045 3.233079 3.410066 18 H 2.813840 2.686826 3.852220 3.439815 2.956247 19 C 3.896336 3.093526 3.991877 4.295484 4.521096 20 C 4.295484 3.991877 3.093526 3.896336 5.106164 21 O 5.199032 4.995799 3.516713 4.534551 6.052526 22 O 4.534551 3.516713 4.995799 5.199032 5.048903 23 O 4.567299 3.856929 3.856929 4.567299 5.370476 6 7 8 9 10 6 H 0.000000 7 C 4.008349 0.000000 8 H 4.898336 1.094049 0.000000 9 H 4.583607 1.098926 1.735270 0.000000 10 C 3.491906 1.560178 2.210752 2.178890 0.000000 11 H 4.256884 2.210752 2.365423 2.894499 1.094049 12 H 3.921275 2.178890 2.894499 2.268922 1.098926 13 H 2.454795 3.558975 4.237843 4.228849 2.221887 14 H 4.280883 2.221887 2.498080 2.577275 3.558975 15 C 3.410066 3.438406 3.545706 4.521261 3.116055 16 H 2.956247 4.180048 4.472455 5.208668 3.638002 17 C 3.871782 3.116055 3.060835 4.167633 3.438406 18 H 3.934831 3.638002 3.684822 4.579017 4.180048 19 C 5.106164 3.079175 2.510147 4.068050 3.608456 20 C 4.521096 3.608456 3.415752 4.657963 3.079175 21 O 5.048903 4.422526 4.270801 5.389083 3.543600 22 O 6.052526 3.543600 2.761232 4.342803 4.422526 23 O 5.370476 3.353367 2.756595 4.341041 3.353367 11 12 13 14 15 11 H 0.000000 12 H 1.735270 0.000000 13 H 2.498080 2.577275 0.000000 14 H 4.237843 4.228849 4.954255 0.000000 15 C 3.060835 4.167633 2.948840 3.924900 0.000000 16 H 3.684822 4.579017 2.757961 4.589451 1.078129 17 C 3.545706 4.521261 3.924900 2.948840 1.354227 18 H 4.472455 5.208668 4.589451 2.757961 2.200160 19 C 3.415752 4.657963 4.654339 3.228462 2.292516 20 C 2.510147 4.068050 3.228462 4.654339 1.477581 21 O 2.761232 4.342803 3.286625 5.747623 2.434672 22 O 4.270801 5.389083 5.747623 3.286625 3.464825 23 O 2.756595 4.341041 4.260953 4.260953 2.323510 16 17 18 19 20 16 H 0.000000 17 C 2.200160 0.000000 18 H 2.716193 1.078129 0.000000 19 C 3.342183 1.477581 2.237824 0.000000 20 C 2.237824 2.292516 3.342183 2.268737 0.000000 21 O 2.822300 3.464825 4.489418 3.409506 1.201371 22 O 4.489418 2.434672 2.822300 1.201371 3.409506 23 O 3.334450 2.323510 3.334450 1.399028 1.399028 21 22 23 21 O 0.000000 22 O 4.487713 0.000000 23 O 2.275008 2.275008 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1662029 0.8267592 0.6465703 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 805.7508311119 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= 7.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000204 0.000123 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000054 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.689258360 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0090 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.02D-01 1.25D-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= 1.85D-02 5.38D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.98D-07 9.18D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.31D-10 2.95D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.74D-13 6.66D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.83D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000152674 0.000012837 0.000661831 2 6 -0.004524334 0.007424568 0.001689873 3 6 -0.004524334 0.007424568 -0.001689873 4 6 -0.000152674 0.000012837 -0.000661831 5 1 0.000084940 -0.000146014 0.000025273 6 1 0.000084940 -0.000146014 -0.000025273 7 6 -0.001453057 0.001622375 0.000053084 8 1 0.000291717 0.000030797 -0.000030701 9 1 -0.000437374 -0.000294789 -0.000014783 10 6 -0.001453057 0.001622375 -0.000053084 11 1 0.000291717 0.000030797 0.000030701 12 1 -0.000437374 -0.000294789 0.000014783 13 1 -0.000531598 0.000844452 -0.000176415 14 1 -0.000531598 0.000844452 0.000176415 15 6 0.006430181 -0.007424238 0.000460692 16 1 0.000139180 -0.000199664 0.000005506 17 6 0.006430181 -0.007424238 -0.000460692 18 1 0.000139180 -0.000199664 -0.000005506 19 6 0.001309459 -0.002231068 -0.000133401 20 6 0.001309459 -0.002231068 0.000133401 21 8 -0.000908393 0.000615152 -0.000097621 22 8 -0.000908393 0.000615152 0.000097621 23 8 -0.000496092 -0.000508816 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007424568 RMS 0.002346706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000791 at pt 45 Maximum DWI gradient std dev = 0.005004424 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 2.23134 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689409 2.394844 0.721987 2 6 0 -0.191331 1.624712 1.406185 3 6 0 -0.191331 1.624712 -1.406185 4 6 0 0.689409 2.394844 -0.721987 5 1 0 1.516517 2.873120 1.242068 6 1 0 1.516517 2.873120 -1.242068 7 6 0 -1.468591 1.119204 0.780118 8 1 0 -1.736459 0.137420 1.182062 9 1 0 -2.264793 1.788703 1.134591 10 6 0 -1.468591 1.119204 -0.780118 11 1 0 -1.736459 0.137420 -1.182062 12 1 0 -2.264793 1.788703 -1.134591 13 1 0 -0.090264 1.495406 -2.481702 14 1 0 -0.090264 1.495406 2.481702 15 6 0 1.226536 -0.488834 -0.675910 16 1 0 1.937587 -0.052781 -1.359025 17 6 0 1.226536 -0.488834 0.675910 18 1 0 1.937587 -0.052781 1.359025 19 6 0 0.204765 -1.453431 1.134071 20 6 0 0.204765 -1.453431 -1.134071 21 8 0 -0.092662 -1.803327 -2.244055 22 8 0 -0.092662 -1.803327 2.244055 23 8 0 -0.425753 -1.976202 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355334 0.000000 3 C 2.428563 2.812369 0.000000 4 C 1.443974 2.428563 1.355334 0.000000 5 H 1.087815 2.121839 3.389471 2.184118 0.000000 6 H 2.184118 3.389471 2.121839 1.087815 2.484137 7 C 2.507508 1.509600 2.582025 2.922420 3.492920 8 H 3.345515 2.156314 3.361321 3.821806 4.250825 9 H 3.043839 2.097594 3.283546 3.541411 3.935202 10 C 2.922420 2.582025 1.509600 2.507508 4.009530 11 H 3.821806 3.361321 2.156314 3.345515 4.893089 12 H 3.541411 3.283546 2.097594 3.043839 4.595952 13 H 3.417675 3.891349 1.087967 2.124494 4.283259 14 H 2.124494 1.087967 3.891349 3.417675 2.452862 15 C 3.249342 3.288243 2.647778 2.933638 3.881426 16 H 3.446655 3.872035 2.710811 2.820396 3.937497 17 C 2.933638 2.647778 3.288243 3.249342 3.421603 18 H 2.820396 2.710811 3.872035 3.446655 2.958357 19 C 3.900502 3.115430 4.010580 4.299890 4.522323 20 C 4.299890 4.010580 3.115430 3.900502 5.107424 21 O 5.199393 5.008536 3.530327 4.533538 6.050758 22 O 4.533538 3.530327 5.008536 5.199393 5.046047 23 O 4.568467 3.872840 3.872840 4.568467 5.369457 6 7 8 9 10 6 H 0.000000 7 C 4.009530 0.000000 8 H 4.893089 1.094172 0.000000 9 H 4.595952 1.099008 1.734396 0.000000 10 C 3.492920 1.560236 2.210385 2.179054 0.000000 11 H 4.250825 2.210385 2.364123 2.893571 1.094172 12 H 3.935202 2.179054 2.893571 2.269181 1.099008 13 H 2.452862 3.561008 4.239958 4.229914 2.221869 14 H 4.283259 2.221869 2.498629 2.574744 3.561008 15 C 3.421603 3.459699 3.552970 4.544719 3.140121 16 H 2.958357 4.189454 4.471231 5.221990 3.648387 17 C 3.881426 3.140121 3.070460 4.193679 3.459699 18 H 3.937497 3.648387 3.683219 4.593629 4.189454 19 C 5.107424 3.089313 2.510271 4.075556 3.617000 20 C 4.522323 3.617000 3.415205 4.664438 3.089313 21 O 5.046047 4.424928 4.266948 5.388514 3.546474 22 O 6.050758 3.546474 2.756156 4.341860 4.424928 23 O 5.369457 3.358218 2.753655 4.340953 3.358218 11 12 13 14 15 11 H 0.000000 12 H 1.734396 0.000000 13 H 2.498629 2.574744 0.000000 14 H 4.239958 4.229914 4.963403 0.000000 15 C 3.070460 4.193679 2.988654 3.954957 0.000000 16 H 3.683219 4.593629 2.787375 4.610883 1.078138 17 C 3.552970 4.544719 3.954957 2.988654 1.351820 18 H 4.471231 5.221990 4.610883 2.787375 2.199249 19 C 3.415205 4.664438 4.675093 3.255578 2.291396 20 C 2.510271 4.075556 3.255578 4.675093 1.477963 21 O 2.756156 4.341860 3.307283 5.763195 2.434595 22 O 4.266948 5.388514 5.763195 3.307283 3.463289 23 O 2.753655 4.340953 4.280590 4.280590 2.323613 16 17 18 19 20 16 H 0.000000 17 C 2.199249 0.000000 18 H 2.718050 1.078138 0.000000 19 C 3.343653 1.477963 2.239441 0.000000 20 C 2.239441 2.291396 3.343653 2.268142 0.000000 21 O 2.823048 3.463289 4.490936 3.409198 1.201231 22 O 4.490936 2.434595 2.823048 1.201231 3.409198 23 O 3.336446 2.323613 3.336446 1.398914 1.398914 21 22 23 21 O 0.000000 22 O 4.488111 0.000000 23 O 2.275219 2.275219 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1622779 0.8222880 0.6445381 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 804.5393594293 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= 7.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000212 0.000146 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000054 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.690868992 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0090 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.02D-01 1.24D-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= 1.91D-02 5.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-04 2.20D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.96D-07 9.08D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.27D-10 2.90D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-13 7.44D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.95D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000162877 0.000047955 0.000567043 2 6 -0.004349773 0.007083592 0.001495190 3 6 -0.004349773 0.007083592 -0.001495190 4 6 -0.000162877 0.000047955 -0.000567043 5 1 0.000061510 -0.000108984 0.000026758 6 1 0.000061510 -0.000108984 -0.000026758 7 6 -0.001538215 0.001769450 0.000042873 8 1 0.000273101 0.000050417 -0.000034492 9 1 -0.000420734 -0.000267742 -0.000007275 10 6 -0.001538215 0.001769450 -0.000042873 11 1 0.000273101 0.000050417 0.000034492 12 1 -0.000420734 -0.000267743 0.000007275 13 1 -0.000538288 0.000852391 -0.000158822 14 1 -0.000538288 0.000852391 0.000158822 15 6 0.006207203 -0.007216885 0.000370666 16 1 0.000186247 -0.000248391 0.000005051 17 6 0.006207203 -0.007216885 -0.000370666 18 1 0.000186247 -0.000248391 -0.000005051 19 6 0.001376859 -0.002268856 -0.000104367 20 6 0.001376859 -0.002268856 0.000104367 21 8 -0.000932244 0.000583500 -0.000090492 22 8 -0.000932244 0.000583500 0.000090492 23 8 -0.000325579 -0.000552892 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007216885 RMS 0.002270748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000568 at pt 33 Maximum DWI gradient std dev = 0.004459358 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 2.51026 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689030 2.394987 0.723195 2 6 0 -0.200704 1.639956 1.409253 3 6 0 -0.200704 1.639956 -1.409253 4 6 0 0.689030 2.394987 -0.723195 5 1 0 1.517929 2.870653 1.242814 6 1 0 1.517929 2.870653 -1.242814 7 6 0 -1.471979 1.123213 0.780127 8 1 0 -1.729866 0.138306 1.181319 9 1 0 -2.276318 1.782878 1.134889 10 6 0 -1.471979 1.123213 -0.780127 11 1 0 -1.729866 0.138306 -1.181319 12 1 0 -2.276318 1.782878 -1.134889 13 1 0 -0.104223 1.517509 -2.486075 14 1 0 -0.104223 1.517509 2.486075 15 6 0 1.239904 -0.504514 -0.674900 16 1 0 1.943593 -0.059205 -1.359745 17 6 0 1.239904 -0.504514 0.674900 18 1 0 1.943593 -0.059205 1.359745 19 6 0 0.207852 -1.458405 1.133821 20 6 0 0.207852 -1.458405 -1.133821 21 8 0 -0.094224 -1.802419 -2.244246 22 8 0 -0.094224 -1.802419 2.244246 23 8 0 -0.426156 -1.977171 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353651 0.000000 3 C 2.430850 2.818506 0.000000 4 C 1.446391 2.430850 1.353651 0.000000 5 H 1.087813 2.120381 3.391427 2.185984 0.000000 6 H 2.185984 3.391427 2.120381 1.087813 2.485628 7 C 2.508109 1.509624 2.583902 2.923585 3.493878 8 H 3.339692 2.155283 3.362195 3.817177 4.244723 9 H 3.055725 2.098541 3.286527 3.552526 3.948571 10 C 2.923585 2.583902 1.509624 2.508109 4.010660 11 H 3.817177 3.362195 2.155283 3.339692 4.887772 12 H 3.552526 3.286527 2.098541 3.055725 4.607932 13 H 3.420327 3.898446 1.088048 2.122961 4.285673 14 H 2.122961 1.088048 3.898446 3.420327 2.451138 15 C 3.265768 3.319307 2.685774 2.951763 3.891874 16 H 3.454798 3.892622 2.736349 2.828813 3.941899 17 C 2.951763 2.685774 3.319307 3.265768 3.433887 18 H 2.828813 2.736349 3.892622 3.454798 2.962926 19 C 3.904968 3.137296 4.029142 4.304495 4.524260 20 C 4.304495 4.029142 3.137296 3.904968 5.109349 21 O 5.199751 5.020891 3.543798 4.532692 6.049482 22 O 4.532692 3.543798 5.020891 5.199751 5.043760 23 O 4.569728 3.888500 3.888500 4.569728 5.368934 6 7 8 9 10 6 H 0.000000 7 C 4.010660 0.000000 8 H 4.887772 1.094304 0.000000 9 H 4.607932 1.099079 1.733604 0.000000 10 C 3.493878 1.560254 2.209936 2.179313 0.000000 11 H 4.244723 2.209936 2.362638 2.892758 1.094304 12 H 3.948571 2.179313 2.892758 2.269779 1.099079 13 H 2.451138 3.562907 4.242015 4.230815 2.221820 14 H 4.285673 2.221820 2.499460 2.571793 3.562907 15 C 3.433887 3.481510 3.560660 4.568514 3.164630 16 H 2.962926 4.200392 4.471053 5.236804 3.660628 17 C 3.891874 3.164630 3.080457 4.219902 3.481510 18 H 3.941899 3.660628 3.683089 4.609932 4.200392 19 C 5.109349 3.100271 2.511273 4.083750 3.626263 20 C 4.524260 3.626263 3.415276 4.671623 3.100271 21 O 5.043760 4.427681 4.263360 5.388362 3.549814 22 O 6.049482 3.549814 2.751646 4.341263 4.427681 23 O 5.368934 3.363736 2.751439 4.341548 3.363736 11 12 13 14 15 11 H 0.000000 12 H 1.733604 0.000000 13 H 2.499460 2.571793 0.000000 14 H 4.242015 4.230815 4.972150 0.000000 15 C 3.080457 4.219902 3.029128 3.985853 0.000000 16 H 3.683089 4.609932 2.819255 4.633563 1.078188 17 C 3.560660 4.568514 3.985853 3.029128 1.349800 18 H 4.471053 5.236804 4.633563 2.819255 2.198467 19 C 3.415276 4.671623 4.696499 3.283603 2.290527 20 C 2.511273 4.083750 3.283603 4.696499 1.478394 21 O 2.751646 4.341263 3.328740 5.779097 2.434605 22 O 4.263360 5.388362 5.779097 3.328740 3.462061 23 O 2.751439 4.341548 4.300814 4.300814 2.323782 16 17 18 19 20 16 H 0.000000 17 C 2.198467 0.000000 18 H 2.719489 1.078188 0.000000 19 C 3.344911 1.478394 2.240893 0.000000 20 C 2.240893 2.290527 3.344911 2.267642 0.000000 21 O 2.823798 3.462061 4.492242 3.408949 1.201099 22 O 4.492242 2.434605 2.823798 1.201099 3.408949 23 O 3.338144 2.323782 3.338144 1.398797 1.398797 21 22 23 21 O 0.000000 22 O 4.488491 0.000000 23 O 2.275380 2.275380 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1583820 0.8177081 0.6424573 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 803.3103902362 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= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000216 0.000166 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000051 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.692421870 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0090 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.02D-01 1.23D-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= 1.97D-02 5.67D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.95D-07 8.95D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.21D-10 2.84D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.85D-13 7.93D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.03D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000183223 0.000082006 0.000480721 2 6 -0.004123502 0.006671001 0.001295285 3 6 -0.004123502 0.006671001 -0.001295285 4 6 -0.000183223 0.000082006 -0.000480721 5 1 0.000041126 -0.000077457 0.000026579 6 1 0.000041126 -0.000077457 -0.000026579 7 6 -0.001597241 0.001892190 0.000034068 8 1 0.000249677 0.000069563 -0.000037325 9 1 -0.000397912 -0.000234837 -0.000000938 10 6 -0.001597241 0.001892190 -0.000034068 11 1 0.000249677 0.000069563 0.000037325 12 1 -0.000397912 -0.000234837 0.000000938 13 1 -0.000531831 0.000840121 -0.000137697 14 1 -0.000531831 0.000840121 0.000137697 15 6 0.005913639 -0.006934449 0.000295377 16 1 0.000224246 -0.000288556 0.000004869 17 6 0.005913639 -0.006934449 -0.000295377 18 1 0.000224246 -0.000288556 -0.000004869 19 6 0.001410131 -0.002262875 -0.000077589 20 6 0.001410131 -0.002262875 0.000077589 21 8 -0.000928754 0.000542599 -0.000077283 22 8 -0.000928754 0.000542599 0.000077283 23 8 -0.000152710 -0.000598610 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006934449 RMS 0.002171174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 33 Maximum DWI gradient std dev = 0.004088593 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 2.78919 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688590 2.395225 0.724257 2 6 0 -0.209980 1.654922 1.412012 3 6 0 -0.209980 1.654922 -1.412012 4 6 0 0.688590 2.395225 -0.724257 5 1 0 1.518859 2.868835 1.243563 6 1 0 1.518859 2.868835 -1.243563 7 6 0 -1.475643 1.127681 0.780120 8 1 0 -1.723641 0.139751 1.180487 9 1 0 -2.287704 1.777667 1.135342 10 6 0 -1.475643 1.127681 -0.780120 11 1 0 -1.723641 0.139751 -1.180487 12 1 0 -2.287704 1.777667 -1.135342 13 1 0 -0.118537 1.540120 -2.490188 14 1 0 -0.118537 1.540120 2.490188 15 6 0 1.253207 -0.520231 -0.674048 16 1 0 1.950614 -0.067050 -1.360287 17 6 0 1.253207 -0.520231 0.674048 18 1 0 1.950614 -0.067050 1.360287 19 6 0 0.211129 -1.463570 1.133614 20 6 0 0.211129 -1.463570 -1.133614 21 8 0 -0.095834 -1.801543 -2.244419 22 8 0 -0.095834 -1.801543 2.244419 23 8 0 -0.426286 -1.978267 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352213 0.000000 3 C 2.432924 2.824023 0.000000 4 C 1.448514 2.432924 1.352213 0.000000 5 H 1.087810 2.119161 3.393308 2.187686 0.000000 6 H 2.187686 3.393308 2.119161 1.087810 2.487125 7 C 2.508723 1.509693 2.585600 2.924674 3.494773 8 H 3.333791 2.154186 3.362731 3.812357 4.238594 9 H 3.067359 2.099655 3.289531 3.563399 3.961348 10 C 2.924674 2.585600 1.509693 2.508723 4.011726 11 H 3.812357 3.362731 2.154186 3.333791 4.882388 12 H 3.563399 3.289531 2.099655 3.067359 4.619497 13 H 3.422764 3.904959 1.088120 2.121596 4.288058 14 H 2.121596 1.088120 3.904959 3.422764 2.449617 15 C 3.282367 3.350203 2.723380 2.970050 3.903021 16 H 3.464221 3.913949 2.763337 2.839020 3.947894 17 C 2.970050 2.723380 3.350203 3.282367 3.446837 18 H 2.839020 2.763337 3.913949 3.464221 2.969758 19 C 3.909711 3.159087 4.047535 4.309286 4.526807 20 C 4.309286 4.047535 3.159087 3.909711 5.111835 21 O 5.200117 5.032859 3.557117 4.532005 6.048610 22 O 4.532005 3.557117 5.032859 5.200117 5.041961 23 O 4.571097 3.903925 3.903925 4.571097 5.368839 6 7 8 9 10 6 H 0.000000 7 C 4.011726 0.000000 8 H 4.882388 1.094442 0.000000 9 H 4.619497 1.099139 1.732909 0.000000 10 C 3.494773 1.560240 2.209409 2.179660 0.000000 11 H 4.238594 2.209409 2.360974 2.892058 1.094442 12 H 3.961348 2.179660 2.892058 2.270684 1.099139 13 H 2.449617 3.564654 4.243965 4.231570 2.221751 14 H 4.288058 2.221751 2.500541 2.568525 3.564654 15 C 3.446837 3.503833 3.568824 4.592634 3.189591 16 H 2.969758 4.212833 4.471962 5.253045 3.674672 17 C 3.903021 3.189591 3.090903 4.246314 3.503833 18 H 3.947894 3.674672 3.684459 4.627842 4.212833 19 C 5.111835 3.112032 2.513199 4.092651 3.636229 20 C 4.526807 3.636229 3.415997 4.679524 3.112032 21 O 5.041961 4.430809 4.260089 5.388676 3.553646 22 O 6.048610 3.553646 2.747787 4.341094 4.430809 23 O 5.368839 3.369964 2.750033 4.342916 3.369964 11 12 13 14 15 11 H 0.000000 12 H 1.732909 0.000000 13 H 2.500541 2.568525 0.000000 14 H 4.243965 4.231570 4.980376 0.000000 15 C 3.090903 4.246314 3.070031 4.017352 0.000000 16 H 3.684459 4.627842 2.853254 4.657310 1.078272 17 C 3.568824 4.592634 4.017352 3.070031 1.348097 18 H 4.471962 5.253045 4.657310 2.853254 2.197787 19 C 3.415997 4.679524 4.718344 3.312269 2.289860 20 C 2.513199 4.092651 3.312269 4.718344 1.478856 21 O 2.747787 4.341094 3.350765 5.795147 2.434694 22 O 4.260089 5.388676 5.795147 3.350765 3.461087 23 O 2.750033 4.342916 4.321434 4.321434 2.323985 16 17 18 19 20 16 H 0.000000 17 C 2.197787 0.000000 18 H 2.720574 1.078272 0.000000 19 C 3.345985 1.478856 2.242199 0.000000 20 C 2.242199 2.289860 3.345985 2.267228 0.000000 21 O 2.824553 3.461087 4.493363 3.408748 1.200974 22 O 4.493363 2.434694 2.824553 1.200974 3.408748 23 O 3.339578 2.323985 3.339578 1.398675 1.398675 21 22 23 21 O 0.000000 22 O 4.488838 0.000000 23 O 2.275488 2.275488 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1545307 0.8130273 0.6403295 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 802.0680100009 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= 8.18D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000218 0.000184 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000047 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.693902314 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0090 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.03D-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= 2.02D-02 5.81D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-04 2.28D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.93D-07 8.82D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.15D-10 2.78D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-13 8.08D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.10D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000210699 0.000114869 0.000404828 2 6 -0.003861369 0.006212072 0.001101745 3 6 -0.003861369 0.006212072 -0.001101745 4 6 -0.000210699 0.000114869 -0.000404828 5 1 0.000024429 -0.000052191 0.000025119 6 1 0.000024429 -0.000052191 -0.000025119 7 6 -0.001633108 0.001990166 0.000027590 8 1 0.000222632 0.000087321 -0.000039303 9 1 -0.000371304 -0.000198476 0.000004336 10 6 -0.001633108 0.001990166 -0.000027590 11 1 0.000222632 0.000087321 0.000039303 12 1 -0.000371304 -0.000198476 -0.000004336 13 1 -0.000513940 0.000810186 -0.000114975 14 1 -0.000513940 0.000810186 0.000114975 15 6 0.005572177 -0.006598465 0.000233621 16 1 0.000252913 -0.000319457 0.000004678 17 6 0.005572177 -0.006598465 -0.000233621 18 1 0.000252913 -0.000319457 -0.000004678 19 6 0.001413087 -0.002220488 -0.000054217 20 6 0.001413087 -0.002220488 0.000054217 21 8 -0.000900421 0.000496443 -0.000059884 22 8 -0.000900421 0.000496443 0.000059884 23 8 0.000011208 -0.000643959 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006598465 RMS 0.002055362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000310 at pt 33 Maximum DWI gradient std dev = 0.003862840 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 3.06812 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688062 2.395563 0.725192 2 6 0 -0.219144 1.669601 1.414471 3 6 0 -0.219144 1.669601 -1.414471 4 6 0 0.688062 2.395563 -0.725192 5 1 0 1.519383 2.867547 1.244293 6 1 0 1.519383 2.867547 -1.244293 7 6 0 -1.479589 1.132634 0.780101 8 1 0 -1.717864 0.141792 1.179567 9 1 0 -2.298921 1.773173 1.135935 10 6 0 -1.479589 1.132634 -0.780101 11 1 0 -1.717864 0.141792 -1.179567 12 1 0 -2.298921 1.773173 -1.135935 13 1 0 -0.133045 1.562988 -2.493992 14 1 0 -0.133045 1.562988 2.493992 15 6 0 1.266438 -0.535996 -0.673327 16 1 0 1.958592 -0.076241 -1.360682 17 6 0 1.266438 -0.535996 0.673327 18 1 0 1.958592 -0.076241 1.360682 19 6 0 0.214575 -1.468903 1.133444 20 6 0 0.214575 -1.468903 -1.133444 21 8 0 -0.097467 -1.800701 -2.244570 22 8 0 -0.097467 -1.800701 2.244570 23 8 0 -0.426138 -1.979510 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350981 0.000000 3 C 2.434790 2.828942 0.000000 4 C 1.450385 2.434790 1.350981 0.000000 5 H 1.087809 2.118138 3.395081 2.189232 0.000000 6 H 2.189232 3.395081 2.118138 1.087809 2.488586 7 C 2.509326 1.509795 2.587123 2.925681 3.495601 8 H 3.327826 2.153031 3.362945 3.807371 4.232458 9 H 3.078660 2.100900 3.292533 3.573966 3.973517 10 C 2.925681 2.587123 1.509795 2.509326 4.012721 11 H 3.807371 3.362945 2.153031 3.327826 4.876947 12 H 3.573966 3.292533 2.100900 3.078660 4.630614 13 H 3.424988 3.910865 1.088184 2.120389 4.290357 14 H 2.120389 1.088184 3.910865 3.424988 2.448293 15 C 3.299154 3.380905 2.760600 2.988520 3.914761 16 H 3.474900 3.935984 2.791665 2.850949 3.955336 17 C 2.988520 2.760600 3.380905 3.299154 3.460359 18 H 2.850949 2.791665 3.935984 3.474900 2.978647 19 C 3.914711 3.180770 4.065734 4.314258 4.529858 20 C 4.314258 4.065734 3.180770 3.914711 5.114778 21 O 5.200498 5.044441 3.570275 4.531467 6.048049 22 O 4.531467 3.570275 5.044441 5.200498 5.040564 23 O 4.572593 3.919131 3.919131 4.572593 5.369103 6 7 8 9 10 6 H 0.000000 7 C 4.012721 0.000000 8 H 4.876947 1.094585 0.000000 9 H 4.630614 1.099188 1.732321 0.000000 10 C 3.495601 1.560203 2.208810 2.180090 0.000000 11 H 4.232458 2.208810 2.359134 2.891467 1.094585 12 H 3.973517 2.180090 2.891467 2.271871 1.099188 13 H 2.448293 3.566241 4.245761 4.232206 2.221668 14 H 4.290357 2.221668 2.501833 2.565057 3.566241 15 C 3.460359 3.526676 3.577523 4.617085 3.215025 16 H 2.978647 4.226750 4.474006 5.270659 3.690466 17 C 3.914761 3.215025 3.101892 4.272944 3.526676 18 H 3.955336 3.690466 3.687366 4.647285 4.226750 19 C 5.114778 3.124585 2.516105 4.102283 3.646894 20 C 4.529858 3.646894 3.417408 4.688155 3.124585 21 O 5.040564 4.434337 4.257192 5.389508 3.558002 22 O 6.048049 3.558002 2.744667 4.341434 4.434337 23 O 5.369103 3.376945 2.749519 4.345147 3.376945 11 12 13 14 15 11 H 0.000000 12 H 1.732321 0.000000 13 H 2.501833 2.565057 0.000000 14 H 4.245761 4.232206 4.987984 0.000000 15 C 3.101892 4.272944 3.111127 4.049222 0.000000 16 H 3.687366 4.647285 2.889015 4.681936 1.078382 17 C 3.577523 4.617085 4.049222 3.111127 1.346654 18 H 4.474006 5.270659 4.681936 2.889015 2.197190 19 C 3.417408 4.688155 4.740411 3.341302 2.289356 20 C 2.516105 4.102283 3.341302 4.740411 1.479337 21 O 2.744667 4.341434 3.373111 5.811165 2.434855 22 O 4.257192 5.389508 5.811165 3.373111 3.460323 23 O 2.749519 4.345147 4.342257 4.342257 2.324201 16 17 18 19 20 16 H 0.000000 17 C 2.197190 0.000000 18 H 2.721363 1.078382 0.000000 19 C 3.346904 1.479337 2.243377 0.000000 20 C 2.243377 2.289356 3.346904 2.266887 0.000000 21 O 2.825314 3.460323 4.494327 3.408583 1.200859 22 O 4.494327 2.434855 2.825314 1.200859 3.408583 23 O 3.340781 2.324201 3.340781 1.398544 1.398544 21 22 23 21 O 0.000000 22 O 4.489140 0.000000 23 O 2.275542 2.275542 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1507336 0.8082523 0.6381559 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 800.8150549294 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= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000218 0.000199 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000041 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.695299896 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.03D-01 1.21D-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= 2.07D-02 5.93D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.92D-07 8.69D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-10 2.73D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-13 7.90D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.16D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000242073 0.000145449 0.000339005 2 6 -0.003577416 0.005726363 0.000920925 3 6 -0.003577416 0.005726363 -0.000920925 4 6 -0.000242073 0.000145449 -0.000339005 5 1 0.000011467 -0.000033246 0.000022754 6 1 0.000011467 -0.000033246 -0.000022754 7 6 -0.001647656 0.002062934 0.000023372 8 1 0.000192463 0.000103235 -0.000040288 9 1 -0.000342464 -0.000160223 0.000008541 10 6 -0.001647656 0.002062934 -0.000023372 11 1 0.000192463 0.000103235 0.000040288 12 1 -0.000342464 -0.000160223 -0.000008541 13 1 -0.000486248 0.000765081 -0.000092183 14 1 -0.000486248 0.000765081 0.000092183 15 6 0.005200232 -0.006224932 0.000182288 16 1 0.000272846 -0.000341246 0.000004284 17 6 0.005200232 -0.006224932 -0.000182288 18 1 0.000272846 -0.000341246 -0.000004284 19 6 0.001390112 -0.002148323 -0.000034389 20 6 0.001390112 -0.002148323 0.000034389 21 8 -0.000850394 0.000447982 -0.000040363 22 8 -0.000850394 0.000447982 0.000040363 23 8 0.000158262 -0.000686147 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006224932 RMS 0.001928925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000225 at pt 33 Maximum DWI gradient std dev = 0.003743428 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 3.34704 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687424 2.396008 0.726018 2 6 0 -0.228185 1.683983 1.416645 3 6 0 -0.228185 1.683983 -1.416645 4 6 0 0.687424 2.396008 -0.726018 5 1 0 1.519578 2.866664 1.244987 6 1 0 1.519578 2.866664 -1.244987 7 6 0 -1.483824 1.138092 0.780077 8 1 0 -1.712638 0.144468 1.178568 9 1 0 -2.309941 1.769505 1.136649 10 6 0 -1.483824 1.138092 -0.780077 11 1 0 -1.712638 0.144468 -1.178568 12 1 0 -2.309941 1.769505 -1.136649 13 1 0 -0.147578 1.585849 -2.497449 14 1 0 -0.147578 1.585849 2.497449 15 6 0 1.279592 -0.551820 -0.672714 16 1 0 1.967472 -0.086707 -1.360957 17 6 0 1.279592 -0.551820 0.672714 18 1 0 1.967472 -0.086707 1.360957 19 6 0 0.218168 -1.474384 1.133304 20 6 0 0.218168 -1.474384 -1.133304 21 8 0 -0.099096 -1.799896 -2.244695 22 8 0 -0.099096 -1.799896 2.244695 23 8 0 -0.425712 -1.980915 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349921 0.000000 3 C 2.436458 2.833291 0.000000 4 C 1.452036 2.436458 1.349921 0.000000 5 H 1.087808 2.117280 3.396719 2.190630 0.000000 6 H 2.190630 3.396719 2.117280 1.087808 2.489975 7 C 2.509899 1.509916 2.588477 2.926601 3.496359 8 H 3.321827 2.151834 3.362862 3.802260 4.226344 9 H 3.089550 2.102241 3.295502 3.584164 3.985061 10 C 2.926601 2.588477 1.509916 2.509899 4.013636 11 H 3.802260 3.362862 2.151834 3.321827 4.871467 12 H 3.584164 3.295502 2.102241 3.089550 4.641246 13 H 3.427000 3.916154 1.088239 2.119329 4.292520 14 H 2.119329 1.088239 3.916154 3.427000 2.447153 15 C 3.316143 3.411397 2.797435 3.007191 3.926984 16 H 3.486812 3.958703 2.821232 2.864532 3.964083 17 C 3.007191 2.797435 3.411397 3.316143 3.474352 18 H 2.864532 2.821232 3.958703 3.486812 2.989390 19 C 3.919952 3.202311 4.083719 4.319400 4.533304 20 C 4.319400 4.083719 3.202311 3.919952 5.118070 21 O 5.200900 5.055639 3.583259 4.531071 6.047708 22 O 4.531071 3.583259 5.055639 5.200900 5.039474 23 O 4.574235 3.934130 3.934130 4.574235 5.369652 6 7 8 9 10 6 H 0.000000 7 C 4.013636 0.000000 8 H 4.871467 1.094733 0.000000 9 H 4.641246 1.099225 1.731842 0.000000 10 C 3.496359 1.560154 2.208152 2.180594 0.000000 11 H 4.226344 2.208152 2.357137 2.890977 1.094733 12 H 3.985061 2.180594 2.890977 2.273298 1.099225 13 H 2.447153 3.567663 4.247364 4.232755 2.221577 14 H 4.292520 2.221577 2.503286 2.561507 3.567663 15 C 3.474352 3.550052 3.586851 4.641884 3.240956 16 H 2.989390 4.242122 4.477258 5.289595 3.707964 17 C 3.926984 3.240956 3.113542 4.299829 3.550052 18 H 3.964083 3.707964 3.691871 4.668200 4.242122 19 C 5.118070 3.137925 2.520068 4.112683 3.658256 20 C 4.533304 3.658256 3.419568 4.697536 3.137925 21 O 5.039474 4.438298 4.254738 5.390913 3.562913 22 O 6.047708 3.562913 2.742388 4.342375 4.438298 23 O 5.369652 3.384719 2.749992 4.348326 3.384719 11 12 13 14 15 11 H 0.000000 12 H 1.731842 0.000000 13 H 2.503286 2.561507 0.000000 14 H 4.247364 4.232755 4.994898 0.000000 15 C 3.113542 4.299829 3.152159 4.081222 0.000000 16 H 3.691871 4.668200 2.926174 4.707247 1.078512 17 C 3.586851 4.641884 4.081222 3.152159 1.345427 18 H 4.477258 5.289595 4.707247 2.926174 2.196662 19 C 3.419568 4.697536 4.762475 3.370414 2.288983 20 C 2.520068 4.112683 3.370414 4.762475 1.479827 21 O 2.742388 4.342375 3.395512 5.826967 2.435076 22 O 4.254738 5.390913 5.826967 3.395512 3.459732 23 O 2.749992 4.348326 4.363074 4.363074 2.324417 16 17 18 19 20 16 H 0.000000 17 C 2.196662 0.000000 18 H 2.721914 1.078512 0.000000 19 C 3.347694 1.479827 2.244446 0.000000 20 C 2.244446 2.288983 3.347694 2.266609 0.000000 21 O 2.826077 3.459732 4.495158 3.408444 1.200751 22 O 4.495158 2.435076 2.826077 1.200751 3.408444 23 O 3.341789 2.324417 3.341789 1.398404 1.398404 21 22 23 21 O 0.000000 22 O 4.489390 0.000000 23 O 2.275544 2.275544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1469970 0.8033890 0.6359370 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 799.5536269426 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= 8.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000216 0.000211 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000034 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.696607982 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.03D-01 1.20D-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= 2.12D-02 6.05D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.91D-07 8.58D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.02D-10 2.66D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-13 7.53D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.19D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 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 -0.000274639 0.000172136 0.000282236 2 6 -0.003286055 0.005232964 0.000756670 3 6 -0.003286055 0.005232964 -0.000756670 4 6 -0.000274639 0.000172136 -0.000282236 5 1 0.000001967 -0.000020327 0.000019850 6 1 0.000001967 -0.000020327 -0.000019850 7 6 -0.001642406 0.002110481 0.000020500 8 1 0.000159828 0.000117058 -0.000039985 9 1 -0.000312655 -0.000121277 0.000011483 10 6 -0.001642406 0.002110481 -0.000020500 11 1 0.000159828 0.000117058 0.000039985 12 1 -0.000312655 -0.000121277 -0.000011483 13 1 -0.000450989 0.000708341 -0.000070753 14 1 -0.000450989 0.000708341 0.000070753 15 6 0.004814853 -0.005830480 0.000139184 16 1 0.000284777 -0.000354597 0.000003739 17 6 0.004814853 -0.005830480 -0.000139184 18 1 0.000284777 -0.000354597 -0.000003739 19 6 0.001346188 -0.002052775 -0.000017989 20 6 0.001346188 -0.002052774 0.000017989 21 8 -0.000782479 0.000399267 -0.000020806 22 8 -0.000782479 0.000399267 0.000020806 23 8 0.000283222 -0.000721580 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005830480 RMS 0.001797408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000134 at pt 34 Maximum DWI gradient std dev = 0.003683068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 3.62597 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686655 2.396561 0.726747 2 6 0 -0.237097 1.698059 1.418550 3 6 0 -0.237097 1.698059 -1.418550 4 6 0 0.686655 2.396561 -0.726747 5 1 0 1.519516 2.866060 1.245631 6 1 0 1.519516 2.866060 -1.245631 7 6 0 -1.488352 1.144073 0.780050 8 1 0 -1.708082 0.147821 1.177513 9 1 0 -2.320734 1.766777 1.137452 10 6 0 -1.488352 1.144073 -0.780050 11 1 0 -1.708082 0.147821 -1.177513 12 1 0 -2.320734 1.766777 -1.137452 13 1 0 -0.161973 1.608438 -2.500533 14 1 0 -0.161973 1.608438 2.500533 15 6 0 1.292667 -0.567713 -0.672192 16 1 0 1.977194 -0.098374 -1.361138 17 6 0 1.292667 -0.567713 0.672192 18 1 0 1.977194 -0.098374 1.361138 19 6 0 0.221887 -1.479990 1.133192 20 6 0 0.221887 -1.479990 -1.133192 21 8 0 -0.100691 -1.799131 -2.244792 22 8 0 -0.100691 -1.799131 2.244792 23 8 0 -0.425018 -1.982490 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349005 0.000000 3 C 2.437934 2.837100 0.000000 4 C 1.453494 2.437934 1.349005 0.000000 5 H 1.087808 2.116557 3.398202 2.191886 0.000000 6 H 2.191886 3.398202 2.116557 1.087808 2.491263 7 C 2.510422 1.510040 2.589668 2.927425 3.497037 8 H 3.315839 2.150613 3.362525 3.797078 4.220290 9 H 3.099950 2.103635 3.298395 3.593918 3.995953 10 C 2.927425 2.589668 1.510040 2.510422 4.014460 11 H 3.797078 3.362525 2.150613 3.315839 4.865988 12 H 3.593918 3.298395 2.103635 3.099950 4.651346 13 H 3.428796 3.920827 1.088284 2.118401 4.294504 14 H 2.118401 1.088284 3.920827 3.428796 2.446180 15 C 3.333347 3.441671 2.833893 3.026078 3.939581 16 H 3.499922 3.982075 2.851937 2.879695 3.973988 17 C 3.026078 2.833893 3.441671 3.333347 3.488708 18 H 2.879695 2.851937 3.982075 3.499922 3.001779 19 C 3.925412 3.223677 4.101469 4.324700 4.537029 20 C 4.324700 4.101469 3.223677 3.925412 5.121600 21 O 5.201326 5.066460 3.596056 4.530806 6.047489 22 O 4.530806 3.596056 5.066460 5.201326 5.038591 23 O 4.576032 3.948929 3.948929 4.576032 5.370404 6 7 8 9 10 6 H 0.000000 7 C 4.014460 0.000000 8 H 4.865988 1.094887 0.000000 9 H 4.651346 1.099252 1.731464 0.000000 10 C 3.497037 1.560100 2.207454 2.181154 0.000000 11 H 4.220290 2.207454 2.355025 2.890575 1.094887 12 H 3.995953 2.181154 2.890575 2.274903 1.099252 13 H 2.446180 3.568913 4.248750 4.233232 2.221481 14 H 4.294504 2.221481 2.504843 2.557989 3.568913 15 C 3.488708 3.573973 3.596928 4.667046 3.267401 16 H 3.001779 4.258916 4.481809 5.309794 3.727109 17 C 3.939581 3.267401 3.125993 4.327005 3.573973 18 H 3.973988 3.727109 3.698052 4.690522 4.258916 19 C 5.121600 3.152037 2.525176 4.123886 3.670303 20 C 4.537029 3.670303 3.422558 4.707679 3.152037 21 O 5.038591 4.442716 4.252822 5.392945 3.568406 22 O 6.047489 3.568406 2.741060 4.344018 4.442716 23 O 5.370404 3.393311 2.751548 4.352533 3.393311 11 12 13 14 15 11 H 0.000000 12 H 1.731464 0.000000 13 H 2.504843 2.557989 0.000000 14 H 4.248750 4.233232 5.001066 0.000000 15 C 3.125993 4.327005 3.192873 4.113124 0.000000 16 H 3.698052 4.690522 2.964365 4.733048 1.078658 17 C 3.596928 4.667046 4.113124 3.192873 1.344384 18 H 4.481809 5.309794 4.733048 2.964365 2.196199 19 C 3.422558 4.707679 4.784317 3.399317 2.288718 20 C 2.525176 4.123886 3.399317 4.784317 1.480318 21 O 2.741060 4.344018 3.417701 5.842378 2.435345 22 O 4.252822 5.392945 5.842378 3.417701 3.459282 23 O 2.751548 4.352533 4.383677 4.383677 2.324624 16 17 18 19 20 16 H 0.000000 17 C 2.196199 0.000000 18 H 2.722276 1.078658 0.000000 19 C 3.348380 1.480318 2.245423 0.000000 20 C 2.245423 2.288718 3.348380 2.266383 0.000000 21 O 2.826840 3.459282 4.495877 3.408325 1.200651 22 O 4.495877 2.435345 2.826840 1.200651 3.408325 23 O 3.342635 2.324624 3.342635 1.398254 1.398254 21 22 23 21 O 0.000000 22 O 4.489584 0.000000 23 O 2.275500 2.275500 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1433254 0.7984452 0.6336742 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 798.2857401838 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= 8.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000213 0.000219 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000025 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.697823987 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.03D-01 1.20D-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= 2.17D-02 6.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.90D-07 8.51D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-10 2.58D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.85D-13 7.05D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.12D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000306189 0.000193776 0.000233894 2 6 -0.002999590 0.004749584 0.000611925 3 6 -0.002999590 0.004749584 -0.000611925 4 6 -0.000306189 0.000193776 -0.000233894 5 1 -0.000004563 -0.000012725 0.000016756 6 1 -0.000004563 -0.000012725 -0.000016756 7 6 -0.001620288 0.002134015 0.000018133 8 1 0.000126017 0.000128521 -0.000038201 9 1 -0.000283203 -0.000082931 0.000013026 10 6 -0.001620288 0.002134015 -0.000018133 11 1 0.000126017 0.000128521 0.000038201 12 1 -0.000283203 -0.000082931 -0.000013026 13 1 -0.000411298 0.000644947 -0.000052006 14 1 -0.000411298 0.000644947 0.000052006 15 6 0.004432340 -0.005432632 0.000103950 16 1 0.000289476 -0.000360445 0.000003209 17 6 0.004432341 -0.005432632 -0.000103950 18 1 0.000289476 -0.000360445 -0.000003209 19 6 0.001287193 -0.001940891 -0.000004690 20 6 0.001287193 -0.001940891 0.000004690 21 8 -0.000701157 0.000351888 -0.000002857 22 8 -0.000701157 0.000351888 0.000002857 23 8 0.000382526 -0.000746214 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432632 RMS 0.001666205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 34 Maximum DWI gradient std dev = 0.003636626 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 3.90490 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685737 2.397220 0.727391 2 6 0 -0.245876 1.711818 1.420204 3 6 0 -0.245876 1.711818 -1.420204 4 6 0 0.685737 2.397220 -0.727391 5 1 0 1.519257 2.865614 1.246217 6 1 0 1.519257 2.865614 -1.246217 7 6 0 -1.493172 1.150585 0.780023 8 1 0 -1.704319 0.151883 1.176432 9 1 0 -2.331270 1.765094 1.138303 10 6 0 -1.493172 1.150585 -0.780023 11 1 0 -1.704319 0.151883 -1.176432 12 1 0 -2.331270 1.765094 -1.138303 13 1 0 -0.176091 1.630532 -2.503237 14 1 0 -0.176091 1.630532 2.503237 15 6 0 1.305662 -0.583681 -0.671749 16 1 0 1.987682 -0.111153 -1.361247 17 6 0 1.305662 -0.583681 0.671749 18 1 0 1.987682 -0.111153 1.361247 19 6 0 0.225712 -1.485697 1.133101 20 6 0 0.225712 -1.485697 -1.133101 21 8 0 -0.102220 -1.798409 -2.244861 22 8 0 -0.102220 -1.798409 2.244861 23 8 0 -0.424073 -1.984233 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348210 0.000000 3 C 2.439230 2.840408 0.000000 4 C 1.454782 2.439230 1.348210 0.000000 5 H 1.087809 2.115942 3.399520 2.193006 0.000000 6 H 2.193006 3.399520 2.115942 1.087809 2.492433 7 C 2.510880 1.510153 2.590701 2.928147 3.497627 8 H 3.309916 2.149390 3.361989 3.791893 4.214338 9 H 3.109785 2.105036 3.301161 3.603156 4.006164 10 C 2.928147 2.590701 1.510153 2.510880 4.015184 11 H 3.791893 3.361989 2.149390 3.309916 4.860556 12 H 3.603156 3.301161 2.105036 3.109785 4.660862 13 H 3.430381 3.924903 1.088319 2.117590 4.296281 14 H 2.117590 1.088319 3.924903 3.430381 2.445349 15 C 3.350772 3.471722 2.869978 3.045189 3.952449 16 H 3.514172 4.006055 2.883657 2.896337 3.984901 17 C 3.045189 2.869978 3.471722 3.350772 3.503324 18 H 2.896337 2.883657 4.006055 3.514172 3.015593 19 C 3.931065 3.244831 4.118965 4.330139 4.540921 20 C 4.330139 4.118965 3.244831 3.931065 5.125263 21 O 5.201775 5.076912 3.608655 4.530662 6.047307 22 O 4.530662 3.608655 5.076912 5.201775 5.037816 23 O 4.577981 3.963525 3.963525 4.577981 5.371276 6 7 8 9 10 6 H 0.000000 7 C 4.015184 0.000000 8 H 4.860556 1.095047 0.000000 9 H 4.660862 1.099270 1.731177 0.000000 10 C 3.497627 1.560046 2.206741 2.181743 0.000000 11 H 4.214338 2.206741 2.352864 2.890245 1.095047 12 H 4.006164 2.181743 2.890245 2.276605 1.099270 13 H 2.445349 3.569993 4.249923 4.233641 2.221378 14 H 4.296281 2.221378 2.506451 2.554594 3.569993 15 C 3.503324 3.598443 3.607882 4.692581 3.294370 16 H 3.015593 4.277074 4.487747 5.331172 3.747819 17 C 3.952449 3.294370 3.139387 4.354503 3.598443 18 H 3.984901 3.747819 3.705970 4.714165 4.277074 19 C 5.125263 3.166893 2.531515 4.135920 3.683014 20 C 4.540921 3.683014 3.426461 4.718589 3.166893 21 O 5.037816 4.447610 4.251541 5.395648 3.574501 22 O 6.047307 3.574501 2.740784 4.346457 4.447610 23 O 5.371276 3.402718 2.754272 4.357820 3.402718 11 12 13 14 15 11 H 0.000000 12 H 1.731177 0.000000 13 H 2.506451 2.554594 0.000000 14 H 4.249923 4.233641 5.006474 0.000000 15 C 3.139387 4.354503 3.233061 4.144740 0.000000 16 H 3.705970 4.714165 3.003252 4.759161 1.078814 17 C 3.607882 4.692581 4.144740 3.233061 1.343498 18 H 4.487747 5.331172 4.759161 3.003252 2.195792 19 C 3.426461 4.718589 4.805756 3.427770 2.288539 20 C 2.531515 4.135920 3.427770 4.805756 1.480801 21 O 2.740784 4.346457 3.439456 5.857263 2.435647 22 O 4.251541 5.395648 5.857263 3.439456 3.458946 23 O 2.754272 4.357820 4.403887 4.403887 2.324818 16 17 18 19 20 16 H 0.000000 17 C 2.195792 0.000000 18 H 2.722494 1.078814 0.000000 19 C 3.348982 1.480801 2.246321 0.000000 20 C 2.246321 2.288539 3.348982 2.266203 0.000000 21 O 2.827595 3.458946 4.496502 3.408219 1.200557 22 O 4.496502 2.435647 2.827595 1.200557 3.408219 23 O 3.343349 2.324818 3.343349 1.398098 1.398098 21 22 23 21 O 0.000000 22 O 4.489721 0.000000 23 O 2.275416 2.275416 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1397218 0.7934308 0.6313693 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 797.0134860768 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= 8.59D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000209 0.000225 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.698949087 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.03D-01 1.20D-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= 2.22D-02 6.27D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.34D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-07 8.47D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.91D-10 2.51D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-13 6.54D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.06D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 394 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 -0.000334716 0.000209935 0.000193634 2 6 -0.002725653 0.004289067 0.000488277 3 6 -0.002725653 0.004289067 -0.000488277 4 6 -0.000334716 0.000209935 -0.000193634 5 1 -0.000008717 -0.000009199 0.000013783 6 1 -0.000008717 -0.000009199 -0.000013783 7 6 -0.001585659 0.002136085 0.000016116 8 1 0.000092668 0.000137396 -0.000035097 9 1 -0.000255272 -0.000046534 0.000013322 10 6 -0.001585659 0.002136085 -0.000016116 11 1 0.000092668 0.000137396 0.000035097 12 1 -0.000255272 -0.000046534 -0.000013322 13 1 -0.000370439 0.000580103 -0.000036806 14 1 -0.000370439 0.000580103 0.000036806 15 6 0.004065029 -0.005045306 0.000076402 16 1 0.000287905 -0.000359985 0.000002840 17 6 0.004065029 -0.005045306 -0.000076402 18 1 0.000287905 -0.000359985 -0.000002840 19 6 0.001218924 -0.001820383 0.000005414 20 6 0.001218924 -0.001820382 -0.000005413 21 8 -0.000611237 0.000307033 0.000012273 22 8 -0.000611237 0.000307033 -0.000012273 23 8 0.000454336 -0.000756427 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005045306 RMS 0.001539445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 16 Maximum DWI gradient std dev = 0.003572058 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 4.18382 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684661 2.397981 0.727960 2 6 0 -0.254517 1.725250 1.421630 3 6 0 -0.254517 1.725250 -1.421630 4 6 0 0.684661 2.397981 -0.727960 5 1 0 1.518853 2.865229 1.246739 6 1 0 1.518853 2.865229 -1.246739 7 6 0 -1.498281 1.157623 0.779998 8 1 0 -1.701456 0.156673 1.175362 9 1 0 -2.341529 1.764544 1.139164 10 6 0 -1.498281 1.157623 -0.779998 11 1 0 -1.701456 0.156673 -1.175362 12 1 0 -2.341529 1.764544 -1.139164 13 1 0 -0.189832 1.651982 -2.505577 14 1 0 -0.189832 1.651982 2.505577 15 6 0 1.318576 -0.599732 -0.671371 16 1 0 1.998844 -0.124943 -1.361300 17 6 0 1.318576 -0.599732 0.671371 18 1 0 1.998844 -0.124943 1.361300 19 6 0 0.229624 -1.491483 1.133029 20 6 0 0.229624 -1.491483 -1.133029 21 8 0 -0.103649 -1.797733 -2.244904 22 8 0 -0.103649 -1.797733 2.244904 23 8 0 -0.422907 -1.986127 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347517 0.000000 3 C 2.440361 2.843261 0.000000 4 C 1.455920 2.440361 1.347517 0.000000 5 H 1.087809 2.115415 3.400675 2.193999 0.000000 6 H 2.193999 3.400675 2.115415 1.087809 2.493478 7 C 2.511261 1.510245 2.591586 2.928764 3.498122 8 H 3.304116 2.148188 3.361314 3.786773 4.208534 9 H 3.118999 2.106407 3.303760 3.611817 4.015673 10 C 2.928764 2.591586 1.510245 2.511261 4.015803 11 H 3.786773 3.361314 2.148188 3.304116 4.855227 12 H 3.611817 3.303760 2.106407 3.118999 4.669752 13 H 3.431765 3.928423 1.088344 2.116878 4.297842 14 H 2.116878 1.088344 3.928423 3.431765 2.444636 15 C 3.368420 3.501544 2.905693 3.064528 3.965502 16 H 3.529480 4.030577 2.916246 2.914334 3.996672 17 C 3.064528 2.905693 3.501544 3.368420 3.518112 18 H 2.914334 2.916246 4.030577 3.529480 3.030618 19 C 3.936886 3.265739 4.136188 4.335697 4.544885 20 C 4.335697 4.136188 3.265739 3.936886 5.128971 21 O 5.202246 5.087007 3.621042 4.530625 6.047090 22 O 4.530625 3.621042 5.087007 5.202246 5.037068 23 O 4.580070 3.977903 3.977903 4.580070 5.372192 6 7 8 9 10 6 H 0.000000 7 C 4.015803 0.000000 8 H 4.855227 1.095214 0.000000 9 H 4.669752 1.099281 1.730968 0.000000 10 C 3.498122 1.559996 2.206040 2.182338 0.000000 11 H 4.208534 2.206040 2.350723 2.889977 1.095214 12 H 4.015673 2.182338 2.889977 2.278327 1.099281 13 H 2.444636 3.570914 4.250913 4.233982 2.221272 14 H 4.297842 2.221272 2.508072 2.551383 3.570914 15 C 3.518112 3.623458 3.619829 4.718496 3.321864 16 H 3.030618 4.296512 4.495128 5.353626 3.769983 17 C 3.965502 3.321864 3.153847 4.382351 3.623458 18 H 3.996672 3.769983 3.715656 4.739023 4.296512 19 C 5.128971 3.182460 2.539150 4.148804 3.696362 20 C 4.544885 3.696362 3.431349 4.730264 3.182460 21 O 5.037068 4.452994 4.250989 5.399059 3.581212 22 O 6.047090 3.581212 2.741644 4.349780 4.452994 23 O 5.372192 3.412916 2.758216 4.364211 3.412916 11 12 13 14 15 11 H 0.000000 12 H 1.730968 0.000000 13 H 2.508072 2.551383 0.000000 14 H 4.250913 4.233982 5.011153 0.000000 15 C 3.153847 4.382351 3.272586 4.175943 0.000000 16 H 3.715656 4.739023 3.042554 4.785447 1.078977 17 C 3.619829 4.718496 4.175943 3.272586 1.342741 18 H 4.495128 5.353626 4.785447 3.042554 2.195436 19 C 3.431349 4.730264 4.826673 3.455604 2.288427 20 C 2.539150 4.148804 3.455604 4.826673 1.481272 21 O 2.741644 4.349780 3.460623 5.871543 2.435967 22 O 4.250989 5.399059 5.871543 3.460623 3.458697 23 O 2.758216 4.364211 4.423582 4.423582 2.324994 16 17 18 19 20 16 H 0.000000 17 C 2.195436 0.000000 18 H 2.722600 1.078977 0.000000 19 C 3.349515 1.481272 2.247149 0.000000 20 C 2.247149 2.288427 3.349515 2.266059 0.000000 21 O 2.828331 3.458697 4.497044 3.408121 1.200468 22 O 4.497044 2.435967 2.828331 1.200468 3.408121 23 O 3.343953 2.324994 3.343953 1.397936 1.397936 21 22 23 21 O 0.000000 22 O 4.489807 0.000000 23 O 2.275305 2.275305 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1361879 0.7883568 0.6290246 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 795.7387915536 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= 8.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000206 0.000230 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.699987050 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.03D-01 1.19D-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= 2.27D-02 6.37D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-07 8.45D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-10 2.43D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-13 6.86D-08. 5 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= 6.66D-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 -0.000358292 0.000220694 0.000160581 2 6 -0.002467168 0.003857606 0.000385325 3 6 -0.002467168 0.003857606 -0.000385325 4 6 -0.000358292 0.000220694 -0.000160581 5 1 -0.000011181 -0.000008343 0.000011123 6 1 -0.000011181 -0.000008343 -0.000011123 7 6 -0.001542801 0.002119776 0.000014501 8 1 0.000061263 0.000143668 -0.000031192 9 1 -0.000229579 -0.000013108 0.000012782 10 6 -0.001542801 0.002119776 -0.000014500 11 1 0.000061263 0.000143668 0.000031192 12 1 -0.000229579 -0.000013108 -0.000012782 13 1 -0.000330792 0.000517526 -0.000025171 14 1 -0.000330792 0.000517526 0.000025171 15 6 0.003718779 -0.004675613 0.000055710 16 1 0.000281254 -0.000354578 0.000002677 17 6 0.003718779 -0.004675613 -0.000055710 18 1 0.000281254 -0.000354578 -0.000002677 19 6 0.001146433 -0.001697613 0.000012773 20 6 0.001146434 -0.001697613 -0.000012773 21 8 -0.000517269 0.000265203 0.000024261 22 8 -0.000517269 0.000265203 -0.000024261 23 8 0.000498704 -0.000750437 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004675613 RMS 0.001419219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.003481110 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 4.46275 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683422 2.398836 0.728464 2 6 0 -0.263009 1.738338 1.422853 3 6 0 -0.263009 1.738338 -1.422853 4 6 0 0.683422 2.398836 -0.728464 5 1 0 1.518342 2.864829 1.247199 6 1 0 1.518342 2.864829 -1.247199 7 6 0 -1.503677 1.165184 0.779977 8 1 0 -1.699578 0.162197 1.174328 9 1 0 -2.351499 1.765190 1.140008 10 6 0 -1.503677 1.165184 -0.779977 11 1 0 -1.699578 0.162197 -1.174328 12 1 0 -2.351499 1.765190 -1.140008 13 1 0 -0.203135 1.672695 -2.507581 14 1 0 -0.203135 1.672695 2.507581 15 6 0 1.331402 -0.615866 -0.671046 16 1 0 2.010585 -0.139642 -1.361313 17 6 0 1.331402 -0.615866 0.671046 18 1 0 2.010585 -0.139642 1.361313 19 6 0 0.233608 -1.497331 1.132971 20 6 0 0.233608 -1.497331 -1.132971 21 8 0 -0.104947 -1.797107 -2.244923 22 8 0 -0.104947 -1.797107 2.244923 23 8 0 -0.421558 -1.988147 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346910 0.000000 3 C 2.441343 2.845706 0.000000 4 C 1.456928 2.441343 1.346910 0.000000 5 H 1.087808 2.114958 3.401672 2.194877 0.000000 6 H 2.194877 3.401672 2.114958 1.087808 2.494399 7 C 2.511564 1.510315 2.592339 2.929282 3.498526 8 H 3.298491 2.147025 3.360551 3.781780 4.202920 9 H 3.127558 2.107727 3.306171 3.619867 4.024470 10 C 2.929282 2.592339 1.510315 2.511564 4.016321 11 H 3.781780 3.360551 2.147025 3.298491 4.850054 12 H 3.619867 3.306171 2.107727 3.127558 4.677994 13 H 3.432966 3.931438 1.088361 2.116252 4.299191 14 H 2.116252 1.088361 3.931438 3.432966 2.444019 15 C 3.386286 3.531124 2.941026 3.084088 3.978674 16 H 3.545757 4.055566 2.949546 2.933552 4.009175 17 C 3.084088 2.941026 3.531124 3.386286 3.533007 18 H 2.933552 2.949546 4.055566 3.545757 3.046665 19 C 3.942851 3.286368 4.153122 4.341358 4.548849 20 C 4.341358 4.153122 3.286368 3.942851 5.132660 21 O 5.202739 5.096757 3.633202 4.530686 6.046787 22 O 4.530686 3.633202 5.096757 5.202739 5.036285 23 O 4.582276 3.992034 3.992034 4.582276 5.373089 6 7 8 9 10 6 H 0.000000 7 C 4.016321 0.000000 8 H 4.850054 1.095387 0.000000 9 H 4.677994 1.099287 1.730828 0.000000 10 C 3.498526 1.559955 2.205373 2.182923 0.000000 11 H 4.202920 2.205373 2.348656 2.889765 1.095387 12 H 4.024470 2.182923 2.889765 2.280016 1.099287 13 H 2.444019 3.571697 4.251753 4.234257 2.221169 14 H 4.299191 2.221169 2.509684 2.548388 3.571697 15 C 3.533007 3.649011 3.632854 4.744798 3.349877 16 H 3.046665 4.317143 4.503986 5.377059 3.793488 17 C 3.978674 3.349877 3.169466 4.410569 3.649011 18 H 4.009175 3.793488 3.727114 4.764990 4.317143 19 C 5.132660 3.198711 2.548127 4.162556 3.710326 20 C 4.548849 3.710326 3.437277 4.742706 3.198711 21 O 5.036285 4.458883 4.251235 5.403214 3.588548 22 O 6.046787 3.588548 2.743701 4.354055 4.458883 23 O 5.373089 3.423863 2.763396 4.371708 3.423863 11 12 13 14 15 11 H 0.000000 12 H 1.730828 0.000000 13 H 2.509684 2.548388 0.000000 14 H 4.251753 4.234257 5.015163 0.000000 15 C 3.169466 4.410569 3.311371 4.206660 0.000000 16 H 3.727114 4.764990 3.082053 4.811804 1.079141 17 C 3.632854 4.744798 4.206660 3.311371 1.342092 18 H 4.503986 5.377059 4.811804 3.082053 2.195122 19 C 3.437277 4.742706 4.847003 3.482723 2.288365 20 C 2.548127 4.162556 3.482723 4.847003 1.481725 21 O 2.743701 4.354055 3.481114 5.885190 2.436292 22 O 4.251235 5.403214 5.885190 3.481114 3.458512 23 O 2.763396 4.371708 4.442683 4.442683 2.325151 16 17 18 19 20 16 H 0.000000 17 C 2.195122 0.000000 18 H 2.722625 1.079141 0.000000 19 C 3.349988 1.481725 2.247911 0.000000 20 C 2.247911 2.288365 3.349988 2.265943 0.000000 21 O 2.829034 3.458512 4.497511 3.408029 1.200384 22 O 4.497511 2.436292 2.829034 1.200384 3.408029 23 O 3.344467 2.325151 3.344467 1.397772 1.397772 21 22 23 21 O 0.000000 22 O 4.489847 0.000000 23 O 2.275175 2.275175 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1327236 0.7832346 0.6266424 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 794.4632030063 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= 8.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000205 0.000235 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.700942697 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.04D-01 1.19D-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= 2.31D-02 6.46D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.40D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-07 8.45D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-10 2.35D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D-13 7.09D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 394 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 -0.000375485 0.000226344 0.000133502 2 6 -0.002224372 0.003455610 0.000300975 3 6 -0.002224372 0.003455610 -0.000300975 4 6 -0.000375485 0.000226344 -0.000133502 5 1 -0.000012468 -0.000008993 0.000008862 6 1 -0.000012468 -0.000008993 -0.000008862 7 6 -0.001494514 0.002087886 0.000013201 8 1 0.000032847 0.000147475 -0.000027176 9 1 -0.000206257 0.000016761 0.000011843 10 6 -0.001494514 0.002087886 -0.000013201 11 1 0.000032847 0.000147475 0.000027176 12 1 -0.000206257 0.000016761 -0.000011843 13 1 -0.000293469 0.000458812 -0.000016562 14 1 -0.000293469 0.000458812 0.000016562 15 6 0.003394077 -0.004323813 0.000040167 16 1 0.000270886 -0.000345407 0.000002629 17 6 0.003394077 -0.004323813 -0.000040167 18 1 0.000270886 -0.000345407 -0.000002629 19 6 0.001072707 -0.001576523 0.000017857 20 6 0.001072707 -0.001576523 -0.000017857 21 8 -0.000422976 0.000226049 0.000033172 22 8 -0.000422976 0.000226050 -0.000033172 23 8 0.000518048 -0.000728401 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004323813 RMS 0.001305761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 69 Maximum DWI gradient std dev = 0.003375687 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 4.74167 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682023 2.399777 0.728911 2 6 0 -0.271339 1.751064 1.423895 3 6 0 -0.271339 1.751064 -1.423895 4 6 0 0.682023 2.399777 -0.728911 5 1 0 1.517754 2.864362 1.247601 6 1 0 1.517754 2.864362 -1.247601 7 6 0 -1.509362 1.173262 0.779963 8 1 0 -1.698744 0.168448 1.173343 9 1 0 -2.361179 1.767082 1.140823 10 6 0 -1.509362 1.173262 -0.779963 11 1 0 -1.698744 0.168448 -1.173343 12 1 0 -2.361179 1.767082 -1.140823 13 1 0 -0.215959 1.692612 -2.509285 14 1 0 -0.215959 1.692612 2.509285 15 6 0 1.344135 -0.632079 -0.670766 16 1 0 2.022819 -0.155161 -1.361297 17 6 0 1.344135 -0.632079 0.670766 18 1 0 2.022819 -0.155161 1.361297 19 6 0 0.237655 -1.503230 1.132924 20 6 0 0.237655 -1.503230 -1.132924 21 8 0 -0.106086 -1.796536 -2.244923 22 8 0 -0.106086 -1.796536 2.244923 23 8 0 -0.420066 -1.990258 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346377 0.000000 3 C 2.442191 2.847790 0.000000 4 C 1.457821 2.442191 1.346377 0.000000 5 H 1.087807 2.114560 3.402525 2.195651 0.000000 6 H 2.195651 3.402525 2.114560 1.087807 2.495202 7 C 2.511795 1.510366 2.592980 2.929711 3.498848 8 H 3.293084 2.145911 3.359733 3.776963 4.197538 9 H 3.135451 2.108985 3.308393 3.627297 4.032561 10 C 2.929711 2.592980 1.510366 2.511795 4.016748 11 H 3.776963 3.359733 2.145911 3.293084 4.845078 12 H 3.627297 3.308393 2.108985 3.135451 4.685585 13 H 3.434001 3.934004 1.088373 2.115700 4.300343 14 H 2.115700 1.088373 3.934004 3.434001 2.443482 15 C 3.404356 3.560440 2.975959 3.103857 3.991914 16 H 3.562922 4.080949 2.983417 2.953871 4.022307 17 C 3.103857 2.975959 3.560440 3.404356 3.547955 18 H 2.953871 2.983417 4.080949 3.562922 3.063582 19 C 3.948944 3.306686 4.169752 4.347109 4.552764 20 C 4.347109 4.169752 3.306686 3.948944 5.136284 21 O 5.203254 5.106173 3.645115 4.530834 6.046367 22 O 4.530834 3.645115 5.106173 5.203254 5.035422 23 O 4.584574 4.005882 4.005882 4.584574 5.373917 6 7 8 9 10 6 H 0.000000 7 C 4.016748 0.000000 8 H 4.845078 1.095565 0.000000 9 H 4.685585 1.099288 1.730753 0.000000 10 C 3.498848 1.559925 2.204749 2.183491 0.000000 11 H 4.197538 2.204749 2.346686 2.889604 1.095565 12 H 4.032561 2.183491 2.889604 2.281645 1.099288 13 H 2.443482 3.572362 4.252467 4.234478 2.221075 14 H 4.300343 2.221075 2.511269 2.545625 3.572362 15 C 3.547955 3.675094 3.647013 4.771497 3.378406 16 H 3.063582 4.338894 4.514328 5.401394 3.818240 17 C 3.991914 3.378406 3.186306 4.439176 3.675094 18 H 4.022307 3.818240 3.740332 4.791980 4.338894 19 C 5.136284 3.215627 2.558473 4.177193 3.724891 20 C 4.552764 3.724891 3.444273 4.755923 3.215627 21 O 5.035422 4.465290 4.252325 5.408151 3.596525 22 O 6.046367 3.596525 2.747000 4.359342 4.465290 23 O 5.373917 3.435515 2.769795 4.380297 3.435515 11 12 13 14 15 11 H 0.000000 12 H 1.730753 0.000000 13 H 2.511269 2.545625 0.000000 14 H 4.252467 4.234478 5.018570 0.000000 15 C 3.186306 4.439176 3.349363 4.236840 0.000000 16 H 3.740332 4.791980 3.121581 4.838160 1.079303 17 C 3.647013 4.771497 4.236840 3.349363 1.341533 18 H 4.514328 5.401394 4.838160 3.121581 2.194845 19 C 3.444273 4.755923 4.866709 3.509066 2.288340 20 C 2.558473 4.177193 3.509066 4.866709 1.482158 21 O 2.747000 4.359342 3.500873 5.898197 2.436611 22 O 4.252325 5.408151 5.898197 3.500873 3.458373 23 O 2.769795 4.380297 4.461132 4.461132 2.325292 16 17 18 19 20 16 H 0.000000 17 C 2.194845 0.000000 18 H 2.722594 1.079303 0.000000 19 C 3.350408 1.482158 2.248612 0.000000 20 C 2.248612 2.288340 3.350408 2.265847 0.000000 21 O 2.829690 3.458373 4.497907 3.407937 1.200304 22 O 4.497907 2.436611 2.829690 1.200304 3.407937 23 O 3.344906 2.325292 3.344906 1.397609 1.397609 21 22 23 21 O 0.000000 22 O 4.489847 0.000000 23 O 2.275037 2.275037 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1293274 0.7780744 0.6242249 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 793.1878836125 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= 8.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000205 0.000240 0.000000 Rot= 1.000000 0.000000 0.000000 0.000022 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.701820722 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.04D-01 1.19D-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= 2.35D-02 6.54D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-04 2.34D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-07 8.47D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D-10 2.28D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.76D-13 7.11D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.93D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 394 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 -0.000385695 0.000227307 0.000111243 2 6 -0.001996592 0.003080588 0.000232627 3 6 -0.001996592 0.003080588 -0.000232627 4 6 -0.000385695 0.000227307 -0.000111243 5 1 -0.000012929 -0.000010453 0.000007004 6 1 -0.000012929 -0.000010453 -0.000007004 7 6 -0.001441898 0.002042154 0.000011880 8 1 0.000008060 0.000148997 -0.000023632 9 1 -0.000185092 0.000042784 0.000010829 10 6 -0.001441898 0.002042154 -0.000011880 11 1 0.000008060 0.000148997 0.000023632 12 1 -0.000185092 0.000042784 -0.000010829 13 1 -0.000258725 0.000404086 -0.000010336 14 1 -0.000258725 0.000404086 0.000010336 15 6 0.003088599 -0.003986578 0.000028332 16 1 0.000257995 -0.000333336 0.000002607 17 6 0.003088599 -0.003986578 -0.000028332 18 1 0.000257995 -0.000333336 -0.000002607 19 6 0.000999036 -0.001458251 0.000021226 20 6 0.000999036 -0.001458251 -0.000021226 21 8 -0.000331052 0.000188629 0.000039364 22 8 -0.000331052 0.000188629 -0.000039364 23 8 0.000516587 -0.000691855 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003986578 RMS 0.001198282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.003269721 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 5.02060 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680469 2.400795 0.729308 2 6 0 -0.279494 1.763408 1.424778 3 6 0 -0.279494 1.763408 -1.424778 4 6 0 0.680469 2.400795 -0.729308 5 1 0 1.517116 2.863781 1.247949 6 1 0 1.517116 2.863781 -1.247949 7 6 0 -1.515340 1.181856 0.779954 8 1 0 -1.698990 0.175417 1.172401 9 1 0 -2.370577 1.770250 1.141606 10 6 0 -1.515340 1.181856 -0.779954 11 1 0 -1.698990 0.175417 -1.172401 12 1 0 -2.370577 1.770250 -1.141606 13 1 0 -0.228273 1.711679 -2.510722 14 1 0 -0.228273 1.711679 2.510722 15 6 0 1.356767 -0.648362 -0.670523 16 1 0 2.035481 -0.171432 -1.361262 17 6 0 1.356767 -0.648362 0.670523 18 1 0 2.035481 -0.171432 1.361262 19 6 0 0.241757 -1.509171 1.132883 20 6 0 0.241757 -1.509171 -1.132883 21 8 0 -0.107042 -1.796031 -2.244907 22 8 0 -0.107042 -1.796031 2.244907 23 8 0 -0.418472 -1.992425 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345908 0.000000 3 C 2.442924 2.849556 0.000000 4 C 1.458616 2.442924 1.345908 0.000000 5 H 1.087806 2.114213 3.403247 2.196333 0.000000 6 H 2.196333 3.403247 2.114213 1.087806 2.495897 7 C 2.511962 1.510403 2.593523 2.930062 3.499097 8 H 3.287927 2.144850 3.358872 3.772351 4.192415 9 H 3.142683 2.110181 3.310439 3.634114 4.039960 10 C 2.930062 2.593523 1.510403 2.511962 4.017095 11 H 3.772351 3.358872 2.144850 3.287927 4.840323 12 H 3.634114 3.310439 2.110181 3.142683 4.692540 13 H 3.434893 3.936173 1.088381 2.115213 4.301317 14 H 2.115213 1.088381 3.936173 3.434893 2.443014 15 C 3.422612 3.589467 3.010463 3.123811 4.005172 16 H 3.580907 4.106669 3.017738 2.975193 4.035988 17 C 3.123811 3.010463 3.589467 3.422612 3.562904 18 H 2.975193 3.017738 4.106669 3.580907 3.081243 19 C 3.955146 3.326662 4.186061 4.352937 4.556588 20 C 4.352937 4.186061 3.326662 3.955146 5.139807 21 O 5.203794 5.115264 3.656769 4.531066 6.045806 22 O 4.531066 3.656769 5.115264 5.203794 5.034448 23 O 4.586932 4.019402 4.019402 4.586932 5.374627 6 7 8 9 10 6 H 0.000000 7 C 4.017095 0.000000 8 H 4.840323 1.095747 0.000000 9 H 4.692540 1.099286 1.730743 0.000000 10 C 3.499097 1.559907 2.204163 2.184040 0.000000 11 H 4.192415 2.204163 2.344802 2.889490 1.095747 12 H 4.039960 2.184040 2.889490 2.283212 1.099286 13 H 2.443014 3.572926 4.253058 4.234666 2.220994 14 H 4.301317 2.220994 2.512810 2.543103 3.572926 15 C 3.562904 3.701700 3.662327 4.798604 3.407444 16 H 3.081243 4.361711 4.526149 5.426585 3.844169 17 C 4.005172 3.407444 3.204395 4.468188 3.701700 18 H 4.035988 3.844169 3.755295 4.819930 4.361711 19 C 5.139807 3.233199 2.570194 4.192728 3.740048 20 C 4.556588 3.740048 3.452343 4.769926 3.233199 21 O 5.034448 4.472236 4.254280 5.413910 3.605163 22 O 6.045806 3.605163 2.751577 4.365688 4.472236 23 O 5.374627 3.447827 2.777371 4.389955 3.447827 11 12 13 14 15 11 H 0.000000 12 H 1.730743 0.000000 13 H 2.512810 2.543103 0.000000 14 H 4.253058 4.234666 5.021444 0.000000 15 C 3.204395 4.468188 3.386514 4.266435 0.000000 16 H 3.755295 4.819930 3.161004 4.864457 1.079460 17 C 3.662327 4.798604 4.266435 3.386514 1.341047 18 H 4.526149 5.426585 4.864457 3.161004 2.194599 19 C 3.452343 4.769926 4.885761 3.534578 2.288344 20 C 2.570194 4.192728 3.534578 4.885761 1.482571 21 O 2.751577 4.365688 3.519856 5.910561 2.436917 22 O 4.254280 5.413910 5.910561 3.519856 3.458267 23 O 2.777371 4.389955 4.478871 4.478871 2.325421 16 17 18 19 20 16 H 0.000000 17 C 2.194599 0.000000 18 H 2.722524 1.079460 0.000000 19 C 3.350784 1.482571 2.249255 0.000000 20 C 2.249255 2.288344 3.350784 2.265767 0.000000 21 O 2.830292 3.458267 4.498241 3.407846 1.200227 22 O 4.498241 2.436917 2.830292 1.200227 3.407846 23 O 3.345285 2.325421 3.345285 1.397448 1.397448 21 22 23 21 O 0.000000 22 O 4.489813 0.000000 23 O 2.274899 2.274899 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1259973 0.7728857 0.6217745 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 791.9138125069 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= 9.01D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000207 0.000245 0.000000 Rot= 1.000000 0.000000 0.000000 0.000035 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.702625169 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0091 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.04D-01 1.19D-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= 2.39D-02 6.61D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-07 8.50D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-10 2.23D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-13 6.97D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 393 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 -0.000389269 0.000223978 0.000092840 2 6 -0.001783099 0.002729962 0.000177760 3 6 -0.001783099 0.002729962 -0.000177760 4 6 -0.000389269 0.000223978 -0.000092840 5 1 -0.000012824 -0.000012366 0.000005505 6 1 -0.000012824 -0.000012366 -0.000005505 7 6 -0.001384785 0.001983037 0.000010296 8 1 -0.000012805 0.000148362 -0.000020856 9 1 -0.000165778 0.000064734 0.000009918 10 6 -0.001384785 0.001983037 -0.000010296 11 1 -0.000012805 0.000148362 0.000020856 12 1 -0.000165778 0.000064734 -0.000009918 13 1 -0.000226526 0.000353015 -0.000005964 14 1 -0.000226526 0.000353015 0.000005964 15 6 0.002799506 -0.003660132 0.000019137 16 1 0.000243441 -0.000318893 0.000002563 17 6 0.002799506 -0.003660132 -0.000019137 18 1 0.000243441 -0.000318893 -0.000002563 19 6 0.000925765 -0.001342237 0.000023441 20 6 0.000925765 -0.001342237 -0.000023441 21 8 -0.000243270 0.000151955 0.000043326 22 8 -0.000243270 0.000151955 -0.000043326 23 8 0.000499291 -0.000642828 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660132 RMS 0.001095771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003177751 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 5.29953 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678763 2.401881 0.729663 2 6 0 -0.287465 1.775350 1.425523 3 6 0 -0.287465 1.775350 -1.425523 4 6 0 0.678763 2.401881 -0.729663 5 1 0 1.516448 2.863048 1.248248 6 1 0 1.516448 2.863048 -1.248248 7 6 0 -1.521617 1.190965 0.779949 8 1 0 -1.700326 0.183083 1.171484 9 1 0 -2.379707 1.774708 1.142365 10 6 0 -1.521617 1.190965 -0.779949 11 1 0 -1.700326 0.183083 -1.171484 12 1 0 -2.379707 1.774708 -1.142365 13 1 0 -0.240057 1.729841 -2.511924 14 1 0 -0.240057 1.729841 2.511924 15 6 0 1.369291 -0.664698 -0.670312 16 1 0 2.048519 -0.188396 -1.361215 17 6 0 1.369291 -0.664698 0.670312 18 1 0 2.048519 -0.188396 1.361215 19 6 0 0.245907 -1.515142 1.132849 20 6 0 0.245907 -1.515142 -1.132849 21 8 0 -0.107791 -1.795604 -2.244876 22 8 0 -0.107791 -1.795604 2.244876 23 8 0 -0.416810 -1.994609 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345496 0.000000 3 C 2.443556 2.851046 0.000000 4 C 1.459327 2.443556 1.345496 0.000000 5 H 1.087805 2.113910 3.403856 2.196935 0.000000 6 H 2.196935 3.403856 2.113910 1.087805 2.496496 7 C 2.512075 1.510431 2.593982 2.930345 3.499286 8 H 3.283037 2.143834 3.357965 3.767955 4.187569 9 H 3.149271 2.111316 3.312329 3.640340 4.046692 10 C 2.930345 2.593982 1.510431 2.512075 4.017373 11 H 3.767955 3.357965 2.143834 3.283037 4.835798 12 H 3.640340 3.312329 2.111316 3.149271 4.698887 13 H 3.435660 3.937996 1.088387 2.114787 4.302135 14 H 2.114787 1.088387 3.937996 3.435660 2.442610 15 C 3.441027 3.618176 3.044506 3.143924 4.018397 16 H 3.599658 4.132678 3.052418 2.997436 4.050149 17 C 3.143924 3.044506 3.618176 3.441027 3.577800 18 H 2.997436 3.052418 4.132678 3.599658 3.099544 19 C 3.961438 3.346263 4.202034 4.358828 4.560278 20 C 4.358828 4.202034 3.346263 3.961438 5.143194 21 O 5.204367 5.124044 3.668151 4.531381 6.045089 22 O 4.531381 3.668151 5.124044 5.204367 5.033335 23 O 4.589315 4.032547 4.032547 4.589315 5.375169 6 7 8 9 10 6 H 0.000000 7 C 4.017373 0.000000 8 H 4.835798 1.095930 0.000000 9 H 4.698887 1.099281 1.730802 0.000000 10 C 3.499286 1.559899 2.203601 2.184575 0.000000 11 H 4.187569 2.203601 2.342968 2.889416 1.095930 12 H 4.046692 2.184575 2.889416 2.284729 1.099281 13 H 2.442610 3.573404 4.253510 4.234849 2.220928 14 H 4.302135 2.220928 2.514284 2.540829 3.573404 15 C 3.577800 3.728819 3.678789 4.826125 3.436983 16 H 3.099544 4.385555 4.539427 5.452603 3.871225 17 C 4.018397 3.436983 3.223733 4.497613 3.728819 18 H 4.050149 3.871225 3.771980 4.848800 4.385555 19 C 5.143194 3.251415 2.583270 4.209163 3.755790 20 C 4.560278 3.755790 3.461465 4.784722 3.251415 21 O 5.033335 4.479740 4.257098 5.420529 3.614486 22 O 6.045089 3.614486 2.757452 4.373130 4.479740 23 O 5.375169 3.460752 2.786060 4.400649 3.460752 11 12 13 14 15 11 H 0.000000 12 H 1.730802 0.000000 13 H 2.514284 2.540829 0.000000 14 H 4.253510 4.234849 5.023849 0.000000 15 C 3.223733 4.497613 3.422770 4.295398 0.000000 16 H 3.771980 4.848800 3.200210 4.890646 1.079612 17 C 3.678789 4.826125 4.295398 3.422770 1.340624 18 H 4.539427 5.452603 4.890646 3.200210 2.194383 19 C 3.461465 4.784722 4.904126 3.559203 2.288370 20 C 2.583270 4.209163 3.559203 4.904126 1.482966 21 O 2.757452 4.373130 3.538018 5.922281 2.437206 22 O 4.257098 5.420529 5.922281 3.538018 3.458185 23 O 2.786060 4.400649 4.495835 4.495835 2.325541 16 17 18 19 20 16 H 0.000000 17 C 2.194383 0.000000 18 H 2.722431 1.079612 0.000000 19 C 3.351122 1.482966 2.249848 0.000000 20 C 2.249848 2.288370 3.351122 2.265698 0.000000 21 O 2.830839 3.458185 4.498521 3.407755 1.200152 22 O 4.498521 2.437206 2.830839 1.200152 3.407755 23 O 3.345618 2.325541 3.345618 1.397294 1.397294 21 22 23 21 O 0.000000 22 O 4.489753 0.000000 23 O 2.274767 2.274767 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1227318 0.7676779 0.6192937 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 790.6420318989 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= 9.11D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000209 0.000250 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.703359463 A.U. after 11 cycles NFock= 11 Conv=0.41D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.04D-01 1.19D-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= 2.43D-02 6.68D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.88D-07 8.55D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-10 2.21D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.71D-13 6.88D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 394 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 -0.000386946 0.000216452 0.000077528 2 6 -0.001584046 0.002403626 0.000134194 3 6 -0.001584046 0.002403626 -0.000134194 4 6 -0.000386946 0.000216452 -0.000077528 5 1 -0.000012396 -0.000014523 0.000004284 6 1 -0.000012396 -0.000014523 -0.000004284 7 6 -0.001322346 0.001910043 0.000008483 8 1 -0.000029708 0.000145613 -0.000018784 9 1 -0.000148063 0.000082349 0.000009168 10 6 -0.001322346 0.001910043 -0.000008483 11 1 -0.000029708 0.000145613 0.000018784 12 1 -0.000148063 0.000082349 -0.000009168 13 1 -0.000196861 0.000305468 -0.000003017 14 1 -0.000196861 0.000305468 0.000003017 15 6 0.002525058 -0.003342735 0.000012074 16 1 0.000227689 -0.000302441 0.000002522 17 6 0.002525058 -0.003342735 -0.000012075 18 1 0.000227689 -0.000302441 -0.000002522 19 6 0.000853112 -0.001227508 0.000024906 20 6 0.000853112 -0.001227508 -0.000024906 21 8 -0.000160851 0.000115391 0.000045437 22 8 -0.000160851 0.000115391 -0.000045437 23 8 0.000470717 -0.000583473 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003342735 RMS 0.000997657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.003110955 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 5.57845 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676911 2.403021 0.729982 2 6 0 -0.295251 1.786878 1.426150 3 6 0 -0.295251 1.786878 -1.426150 4 6 0 0.676911 2.403021 -0.729982 5 1 0 1.515768 2.862123 1.248504 6 1 0 1.515768 2.862123 -1.248504 7 6 0 -1.528193 1.200578 0.779948 8 1 0 -1.702735 0.191416 1.170571 9 1 0 -2.388588 1.780438 1.143107 10 6 0 -1.528193 1.200578 -0.779948 11 1 0 -1.702735 0.191416 -1.170571 12 1 0 -2.388588 1.780438 -1.143107 13 1 0 -0.251298 1.747053 -2.512925 14 1 0 -0.251298 1.747053 2.512925 15 6 0 1.381699 -0.681065 -0.670127 16 1 0 2.061892 -0.206001 -1.361160 17 6 0 1.381699 -0.681065 0.670127 18 1 0 2.061892 -0.206001 1.361160 19 6 0 0.250101 -1.521129 1.132820 20 6 0 0.250101 -1.521129 -1.132820 21 8 0 -0.108311 -1.795274 -2.244836 22 8 0 -0.108311 -1.795274 2.244836 23 8 0 -0.415111 -1.996767 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345133 0.000000 3 C 2.444102 2.852299 0.000000 4 C 1.459964 2.444102 1.345133 0.000000 5 H 1.087805 2.113646 3.404367 2.197467 0.000000 6 H 2.197467 3.404367 2.113646 1.087805 2.497008 7 C 2.512141 1.510453 2.594371 2.930570 3.499425 8 H 3.278420 2.142856 3.357003 3.763777 4.183003 9 H 3.155244 2.112395 3.314088 3.646005 4.052795 10 C 2.930570 2.594371 1.510453 2.512141 4.017592 11 H 3.763777 3.357003 2.142856 3.278420 4.831497 12 H 3.646005 3.314088 2.112395 3.155244 4.704662 13 H 3.436323 3.939521 1.088393 2.114416 4.302819 14 H 2.114416 1.088393 3.939521 3.436323 2.442267 15 C 3.459569 3.646544 3.078063 3.164158 4.031538 16 H 3.619122 4.158941 3.087380 3.020522 4.064724 17 C 3.164158 3.078063 3.646544 3.459569 3.592586 18 H 3.020522 3.087380 4.158941 3.619122 3.118385 19 C 3.967795 3.365466 4.217659 4.364763 4.563792 20 C 4.364763 4.217659 3.365466 3.967795 5.146408 21 O 5.204978 5.132532 3.679267 4.531781 6.044204 22 O 4.531781 3.679267 5.132532 5.204978 5.032062 23 O 4.591680 4.045274 4.045274 4.591680 5.375488 6 7 8 9 10 6 H 0.000000 7 C 4.017592 0.000000 8 H 4.831497 1.096111 0.000000 9 H 4.704662 1.099273 1.730936 0.000000 10 C 3.499425 1.559897 2.203044 2.185099 0.000000 11 H 4.183003 2.203044 2.341143 2.889376 1.096111 12 H 4.052795 2.185099 2.889376 2.286214 1.099273 13 H 2.442267 3.573809 4.253801 4.235055 2.220879 14 H 4.302819 2.220879 2.515669 2.538803 3.573809 15 C 3.592586 3.756430 3.696366 4.854058 3.467003 16 H 3.118385 4.410388 4.554122 5.479422 3.899357 17 C 4.031538 3.467003 3.244287 4.527446 3.756430 18 H 4.064724 3.899357 3.790341 4.878551 4.410388 19 C 5.146408 3.270250 2.597653 4.226480 3.772095 20 C 4.563792 3.772095 3.471598 4.800299 3.270250 21 O 5.032062 4.487818 4.260766 5.428032 3.624512 22 O 6.044204 3.624512 2.764628 4.381688 4.487818 23 O 5.375488 3.474232 2.795775 4.412322 3.474232 11 12 13 14 15 11 H 0.000000 12 H 1.730936 0.000000 13 H 2.515669 2.538803 0.000000 14 H 4.253801 4.235055 5.025850 0.000000 15 C 3.244287 4.527446 3.458084 4.323686 0.000000 16 H 3.790341 4.878551 3.239110 4.916687 1.079758 17 C 3.696366 4.854058 4.323686 3.458084 1.340254 18 H 4.554122 5.479422 4.916687 3.239110 2.194192 19 C 3.471598 4.800299 4.921776 3.582891 2.288414 20 C 2.597653 4.226480 3.582891 4.921776 1.483343 21 O 2.764628 4.381688 3.555334 5.933364 2.437477 22 O 4.260766 5.428032 5.933364 3.555334 3.458120 23 O 2.795775 4.412322 4.511964 4.511964 2.325654 16 17 18 19 20 16 H 0.000000 17 C 2.194192 0.000000 18 H 2.722321 1.079758 0.000000 19 C 3.351431 1.483343 2.250397 0.000000 20 C 2.250397 2.288414 3.351431 2.265640 0.000000 21 O 2.831334 3.458120 4.498753 3.407664 1.200080 22 O 4.498753 2.437477 2.831334 1.200080 3.407664 23 O 3.345915 2.325654 3.345915 1.397147 1.397147 21 22 23 21 O 0.000000 22 O 4.489671 0.000000 23 O 2.274646 2.274646 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1195300 0.7624607 0.6167851 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 789.3739012085 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= 9.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000212 0.000252 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.704026859 A.U. after 11 cycles NFock= 11 Conv=0.42D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.04D-01 1.19D-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= 2.47D-02 6.74D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.48D-04 2.27D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.88D-07 8.61D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.64D-10 2.17D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-13 7.00D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 394 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 -0.000379304 0.000204636 0.000064757 2 6 -0.001401263 0.002104892 0.000100101 3 6 -0.001401263 0.002104892 -0.000100101 4 6 -0.000379304 0.000204636 -0.000064757 5 1 -0.000011842 -0.000016758 0.000003260 6 1 -0.000011842 -0.000016758 -0.000003260 7 6 -0.001253798 0.001822818 0.000006680 8 1 -0.000042721 0.000140846 -0.000017096 9 1 -0.000131834 0.000095326 0.000008550 10 6 -0.001253798 0.001822818 -0.000006680 11 1 -0.000042721 0.000140846 0.000017096 12 1 -0.000131834 0.000095326 -0.000008550 13 1 -0.000169895 0.000261848 -0.000001141 14 1 -0.000169895 0.000261848 0.000001141 15 6 0.002265749 -0.003036032 0.000006908 16 1 0.000211053 -0.000284488 0.000002567 17 6 0.002265749 -0.003036032 -0.000006908 18 1 0.000211053 -0.000284488 -0.000002567 19 6 0.000781550 -0.001114000 0.000025725 20 6 0.000781550 -0.001114000 -0.000025725 21 8 -0.000084854 0.000078910 0.000045878 22 8 -0.000084854 0.000078910 -0.000045878 23 8 0.000434319 -0.000515995 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036032 RMS 0.000904213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 15 Maximum DWI gradient std dev = 0.003074862 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 5.85738 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674918 2.404199 0.730269 2 6 0 -0.302864 1.798002 1.426678 3 6 0 -0.302864 1.798002 -1.426678 4 6 0 0.674918 2.404199 -0.730269 5 1 0 1.515088 2.860974 1.248722 6 1 0 1.515088 2.860974 -1.248722 7 6 0 -1.535059 1.210666 0.779949 8 1 0 -1.706165 0.200364 1.169649 9 1 0 -2.397246 1.787377 1.143839 10 6 0 -1.535059 1.210666 -0.779949 11 1 0 -1.706165 0.200364 -1.169649 12 1 0 -2.397246 1.787377 -1.143839 13 1 0 -0.262009 1.763306 -2.513755 14 1 0 -0.262009 1.763306 2.513755 15 6 0 1.393982 -0.697443 -0.669964 16 1 0 2.075558 -0.224193 -1.361100 17 6 0 1.393982 -0.697443 0.669964 18 1 0 2.075558 -0.224193 1.361100 19 6 0 0.254331 -1.527111 1.132796 20 6 0 0.254331 -1.527111 -1.132796 21 8 0 -0.108576 -1.795061 -2.244788 22 8 0 -0.108576 -1.795061 2.244788 23 8 0 -0.413407 -1.998851 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344811 0.000000 3 C 2.444576 2.853355 0.000000 4 C 1.460538 2.444576 1.344811 0.000000 5 H 1.087806 2.113416 3.404794 2.197939 0.000000 6 H 2.197939 3.404794 2.113416 1.087806 2.497444 7 C 2.512168 1.510472 2.594701 2.930747 3.499523 8 H 3.274065 2.141907 3.355982 3.759805 4.178704 9 H 3.160648 2.113421 3.315736 3.651156 4.058320 10 C 2.930747 2.594701 1.510472 2.512168 4.017763 11 H 3.759805 3.355982 2.141907 3.274065 4.827405 12 H 3.651156 3.315736 2.113421 3.160648 4.709916 13 H 3.436898 3.940797 1.088398 2.114095 4.303392 14 H 2.114095 1.088398 3.940797 3.436898 2.441978 15 C 3.478202 3.674566 3.111133 3.184474 4.044546 16 H 3.639240 4.185435 3.122573 3.044370 4.079651 17 C 3.184474 3.111133 3.674566 3.478202 3.607209 18 H 3.044370 3.122573 4.185435 3.639240 3.137676 19 C 3.974182 3.384259 4.232936 4.370710 4.567082 20 C 4.370710 4.232936 3.384259 3.974182 5.149410 21 O 5.205632 5.140769 3.690142 4.532263 6.043141 22 O 4.532263 3.690142 5.140769 5.205632 5.030615 23 O 4.593973 4.057551 4.057551 4.593973 5.375527 6 7 8 9 10 6 H 0.000000 7 C 4.017763 0.000000 8 H 4.827405 1.096291 0.000000 9 H 4.709916 1.099263 1.731147 0.000000 10 C 3.499523 1.559898 2.202481 2.185617 0.000000 11 H 4.178704 2.202481 2.339299 2.889365 1.096291 12 H 4.058320 2.185617 2.889365 2.287678 1.099263 13 H 2.441978 3.574151 4.253921 4.235305 2.220845 14 H 4.303392 2.220845 2.516942 2.537023 3.574151 15 C 3.607209 3.784496 3.714989 4.882379 3.497465 16 H 3.137676 4.436155 4.570161 5.507006 3.928500 17 C 4.044546 3.497465 3.265985 4.557664 3.784496 18 H 4.079651 3.928500 3.810293 4.909134 4.436155 19 C 5.149410 3.289657 2.613250 4.244622 3.788923 20 C 4.567082 3.788923 3.482667 4.816613 3.289657 21 O 5.030615 4.496474 4.265254 5.436420 3.635243 22 O 6.043141 3.635243 2.773072 4.391350 4.496474 23 O 5.375527 3.488183 2.806394 4.424874 3.488183 11 12 13 14 15 11 H 0.000000 12 H 1.731147 0.000000 13 H 2.516942 2.537023 0.000000 14 H 4.253921 4.235305 5.027510 0.000000 15 C 3.265985 4.557664 3.492443 4.351282 0.000000 16 H 3.810293 4.909134 3.277650 4.942557 1.079898 17 C 3.714989 4.882379 4.351282 3.492443 1.339927 18 H 4.570161 5.507006 4.942557 3.277650 2.194021 19 C 3.482667 4.816613 4.938703 3.605621 2.288471 20 C 2.613250 4.244622 3.605621 4.938703 1.483701 21 O 2.773072 4.391350 3.571815 5.943841 2.437728 22 O 4.265254 5.436420 5.943841 3.571815 3.458066 23 O 2.806394 4.424874 4.527219 4.527219 2.325762 16 17 18 19 20 16 H 0.000000 17 C 2.194021 0.000000 18 H 2.722199 1.079898 0.000000 19 C 3.351713 1.483701 2.250908 0.000000 20 C 2.250908 2.288471 3.351713 2.265593 0.000000 21 O 2.831779 3.458066 4.498943 3.407576 1.200010 22 O 4.498943 2.437728 2.831779 1.200010 3.407576 23 O 3.346184 2.325762 3.346184 1.397011 1.397011 21 22 23 21 O 0.000000 22 O 4.489575 0.000000 23 O 2.274538 2.274538 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1163926 0.7572449 0.6142521 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 788.1112384824 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= 9.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000214 0.000253 0.000000 Rot= 1.000000 0.000000 0.000000 0.000073 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.704631016 A.U. after 11 cycles NFock= 11 Conv=0.42D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.04D-01 1.20D-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= 2.50D-02 6.79D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.49D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.88D-07 8.69D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.59D-10 2.11D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.63D-13 7.06D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000366859 0.000188863 0.000054221 2 6 -0.001237450 0.001838383 0.000073766 3 6 -0.001237450 0.001838383 -0.000073766 4 6 -0.000366859 0.000188863 -0.000054221 5 1 -0.000011289 -0.000018907 0.000002379 6 1 -0.000011289 -0.000018907 -0.000002379 7 6 -0.001179225 0.001722394 0.000005159 8 1 -0.000051984 0.000134333 -0.000015417 9 1 -0.000117147 0.000103448 0.000007994 10 6 -0.001179225 0.001722394 -0.000005159 11 1 -0.000051984 0.000134333 0.000015417 12 1 -0.000117147 0.000103448 -0.000007994 13 1 -0.000145977 0.000223004 -0.000000029 14 1 -0.000145977 0.000223004 0.000000029 15 6 0.002024193 -0.002744547 0.000003368 16 1 0.000193942 -0.000265778 0.000002757 17 6 0.002024193 -0.002744547 -0.000003368 18 1 0.000193942 -0.000265778 -0.000002757 19 6 0.000712018 -0.001003065 0.000025810 20 6 0.000712018 -0.001003065 -0.000025810 21 8 -0.000016433 0.000043152 0.000044762 22 8 -0.000016433 0.000043152 -0.000044762 23 8 0.000392426 -0.000442562 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744547 RMS 0.000816405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 29 Maximum DWI gradient std dev = 0.003073211 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 6.13631 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672794 2.405393 0.730529 2 6 0 -0.310325 1.808754 1.427124 3 6 0 -0.310325 1.808754 -1.427124 4 6 0 0.672794 2.405393 -0.730529 5 1 0 1.514415 2.859576 1.248908 6 1 0 1.514415 2.859576 -1.248908 7 6 0 -1.542192 1.221177 0.779952 8 1 0 -1.710520 0.209856 1.168717 9 1 0 -2.405714 1.795407 1.144562 10 6 0 -1.542192 1.221177 -0.779952 11 1 0 -1.710520 0.209856 -1.168717 12 1 0 -2.405714 1.795407 -1.144562 13 1 0 -0.272225 1.778646 -2.514443 14 1 0 -0.272225 1.778646 2.514443 15 6 0 1.406136 -0.713814 -0.669818 16 1 0 2.089479 -0.242925 -1.361034 17 6 0 1.406136 -0.713814 0.669818 18 1 0 2.089479 -0.242925 1.361034 19 6 0 0.258588 -1.533065 1.132777 20 6 0 0.258588 -1.533065 -1.132777 21 8 0 -0.108567 -1.794986 -2.244736 22 8 0 -0.108567 -1.794986 2.244736 23 8 0 -0.411730 -2.000803 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344524 0.000000 3 C 2.444988 2.854249 0.000000 4 C 1.461057 2.444988 1.344524 0.000000 5 H 1.087808 2.113211 3.405150 2.198358 0.000000 6 H 2.198358 3.405150 2.113211 1.087808 2.497816 7 C 2.512165 1.510489 2.594981 2.930884 3.499588 8 H 3.269950 2.140980 3.354909 3.756022 4.174644 9 H 3.165551 2.114397 3.317289 3.655852 4.063342 10 C 2.930884 2.594981 1.510489 2.512165 4.017893 11 H 3.756022 3.354909 2.140980 3.269950 4.823498 12 H 3.655852 3.317289 2.114397 3.165551 4.714718 13 H 3.437399 3.941867 1.088403 2.113817 4.303871 14 H 2.113817 1.088403 3.941867 3.437399 2.441735 15 C 3.496886 3.702264 3.143740 3.204829 4.057382 16 H 3.659948 4.212158 3.157976 3.068896 4.094876 17 C 3.204829 3.143740 3.702264 3.496886 3.621628 18 H 3.068896 3.157976 4.212158 3.659948 3.157338 19 C 3.980555 3.402654 4.247883 4.376634 4.570107 20 C 4.376634 4.247883 3.402654 3.980555 5.152166 21 O 5.206333 5.148806 3.700829 4.532828 6.041901 22 O 4.532828 3.700829 5.148806 5.206333 5.028985 23 O 4.596131 4.069360 4.069360 4.596131 5.375229 6 7 8 9 10 6 H 0.000000 7 C 4.017893 0.000000 8 H 4.823498 1.096469 0.000000 9 H 4.714718 1.099250 1.731430 0.000000 10 C 3.499588 1.559903 2.201911 2.186130 0.000000 11 H 4.174644 2.201911 2.337434 2.889382 1.096469 12 H 4.063342 2.186130 2.889382 2.289125 1.099250 13 H 2.441735 3.574441 4.253876 4.235608 2.220822 14 H 4.303871 2.220822 2.518090 2.535474 3.574441 15 C 3.621628 3.812960 3.734558 4.911045 3.528308 16 H 3.157338 4.462785 4.587444 5.535302 3.958571 17 C 4.057382 3.528308 3.288710 4.588221 3.812960 18 H 4.094876 3.958571 3.831708 4.940487 4.462785 19 C 5.152166 3.309553 2.629914 4.263492 3.806204 20 C 4.570107 3.806204 3.494572 4.833581 3.309553 21 O 5.028985 4.505691 4.270516 5.445654 3.646658 22 O 6.041901 3.646658 2.782707 4.402066 4.505691 23 O 5.375229 3.502488 2.817759 4.438153 3.502488 11 12 13 14 15 11 H 0.000000 12 H 1.731430 0.000000 13 H 2.518090 2.535474 0.000000 14 H 4.253876 4.235608 5.028887 0.000000 15 C 3.288710 4.588221 3.525890 4.378216 0.000000 16 H 3.831708 4.940487 3.315833 4.968271 1.080034 17 C 3.734558 4.911045 4.378216 3.525890 1.339635 18 H 4.587444 5.535302 4.968271 3.315833 2.193867 19 C 3.494572 4.833581 4.954938 3.627422 2.288534 20 C 2.629914 4.263492 3.627422 4.954938 1.484039 21 O 2.782707 4.402066 3.587530 5.953773 2.437955 22 O 4.270516 5.445654 5.953773 3.587530 3.458017 23 O 2.817759 4.438153 4.541599 4.541599 2.325862 16 17 18 19 20 16 H 0.000000 17 C 2.193867 0.000000 18 H 2.722068 1.080034 0.000000 19 C 3.351972 1.484039 2.251382 0.000000 20 C 2.251382 2.288534 3.351972 2.265555 0.000000 21 O 2.832177 3.458017 4.499097 3.407492 1.199941 22 O 4.499097 2.437955 2.832177 1.199941 3.407492 23 O 3.346430 2.325862 3.346430 1.396886 1.396886 21 22 23 21 O 0.000000 22 O 4.489472 0.000000 23 O 2.274447 2.274447 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1133214 0.7520417 0.6116983 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 786.8562215200 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= 9.39D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000216 0.000251 0.000000 Rot= 1.000000 0.000000 0.000000 0.000081 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.705176318 A.U. after 11 cycles NFock= 11 Conv=0.40D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.04D-01 1.20D-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= 2.54D-02 6.84D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.51D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-07 8.79D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-10 2.05D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-13 7.03D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000350615 0.000170326 0.000045750 2 6 -0.001094265 0.001606733 0.000053552 3 6 -0.001094265 0.001606733 -0.000053552 4 6 -0.000350615 0.000170326 -0.000045750 5 1 -0.000010828 -0.000020766 0.000001630 6 1 -0.000010828 -0.000020766 -0.000001630 7 6 -0.001100067 0.001611615 0.000004038 8 1 -0.000057890 0.000126558 -0.000013505 9 1 -0.000104098 0.000106873 0.000007431 10 6 -0.001100067 0.001611615 -0.000004038 11 1 -0.000057890 0.000126558 0.000013505 12 1 -0.000104098 0.000106873 -0.000007431 13 1 -0.000125403 0.000189679 0.000000602 14 1 -0.000125403 0.000189679 -0.000000602 15 6 0.001803800 -0.002473714 0.000001029 16 1 0.000176876 -0.000247135 0.000003103 17 6 0.001803800 -0.002473714 -0.000001029 18 1 0.000176876 -0.000247135 -0.000003103 19 6 0.000645802 -0.000896876 0.000025021 20 6 0.000645803 -0.000896876 -0.000025021 21 8 0.000043255 0.000009304 0.000042314 22 8 0.000043255 0.000009304 -0.000042315 23 8 0.000346866 -0.000365195 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473714 RMS 0.000735349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000091 at pt 29 Maximum DWI gradient std dev = 0.003110725 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 6.41524 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670550 2.406580 0.730764 2 6 0 -0.317666 1.819183 1.427504 3 6 0 -0.317666 1.819183 -1.427504 4 6 0 0.670550 2.406580 -0.730764 5 1 0 1.513747 2.857920 1.249068 6 1 0 1.513747 2.857920 -1.249068 7 6 0 -1.549559 1.232040 0.779956 8 1 0 -1.715677 0.219803 1.167786 9 1 0 -2.414027 1.804366 1.145274 10 6 0 -1.549559 1.232040 -0.779956 11 1 0 -1.715677 0.219803 -1.167786 12 1 0 -2.414027 1.804366 -1.145274 13 1 0 -0.282009 1.793168 -2.515016 14 1 0 -0.282009 1.793168 2.515016 15 6 0 1.418163 -0.730170 -0.669685 16 1 0 2.103619 -0.262159 -1.360966 17 6 0 1.418163 -0.730170 0.669685 18 1 0 2.103619 -0.262159 1.360966 19 6 0 0.262860 -1.538964 1.132762 20 6 0 0.262860 -1.538964 -1.132762 21 8 0 -0.108266 -1.795068 -2.244684 22 8 0 -0.108266 -1.795068 2.244684 23 8 0 -0.410119 -2.002557 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344266 0.000000 3 C 2.445348 2.855007 0.000000 4 C 1.461528 2.445348 1.344266 0.000000 5 H 1.087809 2.113028 3.405449 2.198733 0.000000 6 H 2.198733 3.405449 2.113028 1.087809 2.498136 7 C 2.512140 1.510501 2.595221 2.930990 3.499628 8 H 3.266046 2.140071 3.353800 3.752407 4.170785 9 H 3.170031 2.115326 3.318755 3.660164 4.067943 10 C 2.930990 2.595221 1.510501 2.512140 4.017993 11 H 3.752407 3.353800 2.140071 3.266046 4.819753 12 H 3.660164 3.318755 2.115326 3.170031 4.719138 13 H 3.437838 3.942767 1.088408 2.113574 4.304273 14 H 2.113574 1.088408 3.942767 3.437838 2.441529 15 C 3.515591 3.729679 3.175940 3.225190 4.070029 16 H 3.681194 4.239124 3.193593 3.094028 4.110368 17 C 3.225190 3.175940 3.729679 3.515591 3.635823 18 H 3.094028 3.193593 4.239124 3.681194 3.177320 19 C 3.986869 3.420677 4.262525 4.382494 4.572836 20 C 4.382494 4.262525 3.420677 3.986869 5.154650 21 O 5.207080 5.156706 3.711393 4.533470 6.040490 22 O 4.533470 3.711393 5.156706 5.207080 5.027173 23 O 4.598081 4.080688 4.080688 4.598081 5.374539 6 7 8 9 10 6 H 0.000000 7 C 4.017993 0.000000 8 H 4.819753 1.096645 0.000000 9 H 4.719138 1.099236 1.731773 0.000000 10 C 3.499628 1.559912 2.201344 2.186635 0.000000 11 H 4.170785 2.201344 2.335571 2.889425 1.096645 12 H 4.067943 2.186635 2.889425 2.290548 1.099236 13 H 2.441529 3.574687 4.253693 4.235959 2.220806 14 H 4.304273 2.220806 2.519109 2.534131 3.574687 15 C 3.635823 3.841757 3.754957 4.940003 3.559466 16 H 3.177320 4.490199 4.605855 5.564252 3.989476 17 C 4.070029 3.559466 3.312327 4.619063 3.841757 18 H 4.110368 3.989476 3.854430 4.972543 4.490199 19 C 5.154650 3.329834 2.647470 4.282959 3.823848 20 C 4.572836 3.823848 3.507191 4.851085 3.329834 21 O 5.027173 4.515435 4.276497 5.455665 3.658707 22 O 6.040490 3.658707 2.793419 4.413747 4.515435 23 O 5.374539 3.516998 2.829680 4.451962 3.516998 11 12 13 14 15 11 H 0.000000 12 H 1.731773 0.000000 13 H 2.519109 2.534131 0.000000 14 H 4.253693 4.235959 5.030032 0.000000 15 C 3.312327 4.619063 3.558520 4.404559 0.000000 16 H 3.854430 4.972543 3.353718 4.993879 1.080164 17 C 3.754957 4.940003 4.404559 3.558520 1.339370 18 H 4.605855 5.564252 4.993879 3.353718 2.193725 19 C 3.507191 4.851085 4.970540 3.648371 2.288600 20 C 2.647470 4.282959 3.648371 4.970540 1.484356 21 O 2.793419 4.413747 3.602597 5.963252 2.438158 22 O 4.276497 5.455665 5.963252 3.602597 3.457967 23 O 2.829680 4.451962 4.555134 4.555134 2.325954 16 17 18 19 20 16 H 0.000000 17 C 2.193725 0.000000 18 H 2.721933 1.080164 0.000000 19 C 3.352210 1.484356 2.251822 0.000000 20 C 2.251822 2.288600 3.352210 2.265525 0.000000 21 O 2.832525 3.457967 4.499218 3.407414 1.199872 22 O 4.499218 2.438158 2.832525 1.199872 3.407414 23 O 3.346655 2.325954 3.346655 1.396772 1.396772 21 22 23 21 O 0.000000 22 O 4.489369 0.000000 23 O 2.274374 2.274374 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1103186 0.7468626 0.6091278 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 785.6111328604 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= 9.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000217 0.000247 0.000000 Rot= 1.000000 0.000000 0.000000 0.000087 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.705667766 A.U. after 11 cycles NFock= 11 Conv=0.38D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.04D-01 1.20D-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= 2.57D-02 6.88D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-07 8.91D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.48D-10 2.06D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-13 6.95D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.50D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 394 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 -0.000332295 0.000150932 0.000039123 2 6 -0.000970899 0.001408308 0.000038036 3 6 -0.000970899 0.001408308 -0.000038036 4 6 -0.000332295 0.000150932 -0.000039123 5 1 -0.000010536 -0.000022131 0.000001017 6 1 -0.000010536 -0.000022131 -0.000001017 7 6 -0.001018794 0.001494558 0.000003212 8 1 -0.000061252 0.000118152 -0.000011328 9 1 -0.000092681 0.000106339 0.000006821 10 6 -0.001018794 0.001494558 -0.000003212 11 1 -0.000061252 0.000118152 0.000011328 12 1 -0.000092681 0.000106339 -0.000006821 13 1 -0.000108160 0.000161947 0.000000977 14 1 -0.000108160 0.000161947 -0.000000977 15 6 0.001606924 -0.002227485 -0.000000635 16 1 0.000160376 -0.000229292 0.000003602 17 6 0.001606924 -0.002227485 0.000000635 18 1 0.000160376 -0.000229292 -0.000003602 19 6 0.000584157 -0.000797394 0.000023362 20 6 0.000584158 -0.000797394 -0.000023361 21 8 0.000093365 -0.000021091 0.000038943 22 8 0.000093365 -0.000021091 -0.000038943 23 8 0.000299588 -0.000285686 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227485 RMS 0.000661713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 45 Maximum DWI gradient std dev = 0.003197273 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 6.69417 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668195 2.407744 0.730979 2 6 0 -0.324918 1.829334 1.427826 3 6 0 -0.324918 1.829334 -1.427826 4 6 0 0.668195 2.407744 -0.730979 5 1 0 1.513072 2.856019 1.249209 6 1 0 1.513072 2.856019 -1.249209 7 6 0 -1.557123 1.243177 0.779962 8 1 0 -1.721527 0.230120 1.166877 9 1 0 -2.422216 1.814091 1.145966 10 6 0 -1.557123 1.243177 -0.779962 11 1 0 -1.721527 0.230120 -1.166877 12 1 0 -2.422216 1.814091 -1.145966 13 1 0 -0.291432 1.806986 -2.515493 14 1 0 -0.291432 1.806986 2.515493 15 6 0 1.430074 -0.746512 -0.669562 16 1 0 2.117960 -0.281873 -1.360899 17 6 0 1.430074 -0.746512 0.669562 18 1 0 2.117960 -0.281873 1.360899 19 6 0 0.267139 -1.544782 1.132750 20 6 0 0.267139 -1.544782 -1.132750 21 8 0 -0.107665 -1.795316 -2.244635 22 8 0 -0.107665 -1.795316 2.244635 23 8 0 -0.408614 -2.004041 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344034 0.000000 3 C 2.445664 2.855652 0.000000 4 C 1.461959 2.445664 1.344034 0.000000 5 H 1.087810 2.112864 3.405702 2.199071 0.000000 6 H 2.199071 3.405702 2.112864 1.087810 2.498419 7 C 2.512102 1.510509 2.595426 2.931075 3.499650 8 H 3.262334 2.139181 3.352683 3.748957 4.167104 9 H 3.174158 2.116208 3.320135 3.664149 4.072195 10 C 2.931075 2.595426 1.510509 2.512102 4.018071 11 H 3.748957 3.352683 2.139181 3.262334 4.816166 12 H 3.664149 3.320135 2.116208 3.174158 4.723238 13 H 3.438223 3.943525 1.088412 2.113358 4.304613 14 H 2.113358 1.088412 3.943525 3.438223 2.441348 15 C 3.534305 3.756863 3.207794 3.245546 4.082500 16 H 3.702947 4.266361 3.229447 3.119721 4.126127 17 C 3.245546 3.207794 3.756863 3.534305 3.649810 18 H 3.119721 3.229447 4.266361 3.702947 3.197613 19 C 3.993085 3.438351 4.276884 4.388257 4.575255 20 C 4.388257 4.276884 3.438351 3.993085 5.156853 21 O 5.207873 5.164518 3.721889 4.534184 6.038928 22 O 4.534184 3.721889 5.164518 5.207873 5.025194 23 O 4.599749 4.091510 4.091510 4.599749 5.373414 6 7 8 9 10 6 H 0.000000 7 C 4.018071 0.000000 8 H 4.816166 1.096821 0.000000 9 H 4.723238 1.099221 1.732156 0.000000 10 C 3.499650 1.559924 2.200794 2.187127 0.000000 11 H 4.167104 2.200794 2.333754 2.889493 1.096821 12 H 4.072195 2.187127 2.889493 2.291931 1.099221 13 H 2.441348 3.574896 4.253414 4.236340 2.220794 14 H 4.304613 2.220794 2.520009 2.532963 3.574896 15 C 3.649810 3.870830 3.776097 4.969202 3.590877 16 H 3.197613 4.518329 4.625306 5.593803 4.021132 17 C 4.082500 3.590877 3.336723 4.650138 3.870830 18 H 4.126127 4.021132 3.878330 5.005243 4.518329 19 C 5.156853 3.350389 2.665753 4.302887 3.841760 20 C 4.575255 3.841760 3.520420 4.869005 3.350389 21 O 5.025194 4.525655 4.283147 5.466364 3.671326 22 O 6.038928 3.671326 2.805085 4.426289 4.525655 23 O 5.373414 3.531549 2.841974 4.466090 3.531549 11 12 13 14 15 11 H 0.000000 12 H 1.732156 0.000000 13 H 2.520009 2.532963 0.000000 14 H 4.253414 4.236340 5.030986 0.000000 15 C 3.336723 4.650138 3.590459 4.430408 0.000000 16 H 3.878330 5.005243 3.391399 5.019454 1.080289 17 C 3.776097 4.969202 4.430408 3.590459 1.339124 18 H 4.625306 5.593803 5.019454 3.391399 2.193593 19 C 3.520420 4.869005 4.985582 3.668560 2.288663 20 C 2.665753 4.302887 3.668560 4.985582 1.484653 21 O 2.805085 4.426289 3.617141 5.972367 2.438335 22 O 4.283147 5.466364 5.972367 3.617141 3.457914 23 O 2.841974 4.466090 4.567862 4.567862 2.326040 16 17 18 19 20 16 H 0.000000 17 C 2.193593 0.000000 18 H 2.721798 1.080289 0.000000 19 C 3.352427 1.484653 2.252228 0.000000 20 C 2.252228 2.288663 3.352427 2.265501 0.000000 21 O 2.832826 3.457914 4.499310 3.407341 1.199805 22 O 4.499310 2.438335 2.832826 1.199805 3.407341 23 O 3.346862 2.326040 3.346862 1.396669 1.396669 21 22 23 21 O 0.000000 22 O 4.489269 0.000000 23 O 2.274318 2.274318 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1073858 0.7417189 0.6065460 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 784.3781447041 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= 9.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000218 0.000241 0.000000 Rot= 1.000000 0.000000 0.000000 0.000090 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.706110542 A.U. after 11 cycles NFock= 11 Conv=0.36D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.04D-01 1.21D-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= 2.61D-02 6.92D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-07 9.05D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.43D-10 2.13D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.48D-13 6.83D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.000313854 0.000132604 0.000033979 2 6 -0.000864135 0.001237390 0.000026186 3 6 -0.000864135 0.001237390 -0.000026186 4 6 -0.000313854 0.000132604 -0.000033979 5 1 -0.000010461 -0.000022853 0.000000541 6 1 -0.000010461 -0.000022853 -0.000000541 7 6 -0.000938004 0.001375310 0.000002498 8 1 -0.000063091 0.000109729 -0.000009067 9 1 -0.000082697 0.000103060 0.000006142 10 6 -0.000938004 0.001375310 -0.000002498 11 1 -0.000063091 0.000109729 0.000009067 12 1 -0.000082697 0.000103060 -0.000006142 13 1 -0.000093833 0.000139039 0.000001213 14 1 -0.000093833 0.000139039 -0.000001213 15 6 0.001433466 -0.002006791 -0.000002059 16 1 0.000144785 -0.000212681 0.000004248 17 6 0.001433466 -0.002006791 0.000002059 18 1 0.000144785 -0.000212681 -0.000004248 19 6 0.000527852 -0.000705565 0.000021037 20 6 0.000527852 -0.000705565 -0.000021036 21 8 0.000133614 -0.000046423 0.000035115 22 8 0.000133614 -0.000046423 -0.000035115 23 8 0.000252715 -0.000205641 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006791 RMS 0.000595368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 68 Maximum DWI gradient std dev = 0.003359075 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 6.97311 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665725 2.408881 0.731177 2 6 0 -0.332100 1.839225 1.428099 3 6 0 -0.332100 1.839225 -1.428099 4 6 0 0.665725 2.408881 -0.731177 5 1 0 1.512362 2.853904 1.249338 6 1 0 1.512362 2.853904 -1.249338 7 6 0 -1.564853 1.254513 0.779970 8 1 0 -1.728012 0.240733 1.166015 9 1 0 -2.430292 1.824456 1.146623 10 6 0 -1.564853 1.254513 -0.779970 11 1 0 -1.728012 0.240733 -1.166015 12 1 0 -2.430292 1.824456 -1.146623 13 1 0 -0.300549 1.820181 -2.515891 14 1 0 -0.300549 1.820181 2.515891 15 6 0 1.441890 -0.762855 -0.669447 16 1 0 2.132495 -0.302062 -1.360835 17 6 0 1.441890 -0.762855 0.669447 18 1 0 2.132495 -0.302062 1.360835 19 6 0 0.271421 -1.550495 1.132739 20 6 0 0.271421 -1.550495 -1.132739 21 8 0 -0.106765 -1.795728 -2.244589 22 8 0 -0.106765 -1.795728 2.244589 23 8 0 -0.407247 -2.005175 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343824 0.000000 3 C 2.445943 2.856199 0.000000 4 C 1.462354 2.445943 1.343824 0.000000 5 H 1.087810 2.112716 3.405919 2.199381 0.000000 6 H 2.199381 3.405919 2.112716 1.087810 2.498676 7 C 2.512055 1.510510 2.595599 2.931144 3.499658 8 H 3.258823 2.138325 3.351593 3.745688 4.163608 9 H 3.177967 2.117040 3.321419 3.667834 4.076130 10 C 2.931144 2.595599 1.510510 2.512055 4.018133 11 H 3.745688 3.351593 2.138325 3.258823 4.812756 12 H 3.667834 3.321419 2.117040 3.177967 4.727041 13 H 3.438561 3.944163 1.088416 2.113163 4.304902 14 H 2.113163 1.088416 3.944163 3.438561 2.441185 15 C 3.553039 3.783855 3.239354 3.265907 4.094832 16 H 3.725204 4.293891 3.265558 3.145965 4.142185 17 C 3.265907 3.239354 3.783855 3.553039 3.663630 18 H 3.145965 3.265558 4.293891 3.725204 3.218248 19 C 3.999173 3.455673 4.290960 4.393895 4.577364 20 C 4.393895 4.290960 3.455673 3.999173 5.158775 21 O 5.208710 5.172262 3.732334 4.534963 6.037232 22 O 4.534963 3.732334 5.172262 5.208710 5.023065 23 O 4.601063 4.101771 4.101771 4.601063 5.371815 6 7 8 9 10 6 H 0.000000 7 C 4.018133 0.000000 8 H 4.812756 1.096997 0.000000 9 H 4.727041 1.099207 1.732556 0.000000 10 C 3.499658 1.559939 2.200279 2.187597 0.000000 11 H 4.163608 2.200279 2.332031 2.889580 1.096997 12 H 4.076130 2.187597 2.889580 2.293245 1.099207 13 H 2.441185 3.575073 4.253086 4.236725 2.220781 14 H 4.304902 2.220781 2.520808 2.531941 3.575073 15 C 3.663630 3.900139 3.797945 4.998608 3.622498 16 H 3.218248 4.547126 4.645763 5.623918 4.053482 17 C 4.094832 3.622498 3.361852 4.681417 3.900139 18 H 4.142185 4.053482 3.903344 5.038551 4.547126 19 C 5.158775 3.371115 2.684649 4.323163 3.859848 20 C 4.577364 3.859848 3.534191 4.887232 3.371115 21 O 5.023065 4.536292 4.290435 5.477666 3.684440 22 O 6.037232 3.684440 2.817612 4.439599 4.536292 23 O 5.371815 3.545979 2.854490 4.480349 3.545979 11 12 13 14 15 11 H 0.000000 12 H 1.732556 0.000000 13 H 2.520808 2.531941 0.000000 14 H 4.253086 4.236725 5.031783 0.000000 15 C 3.361852 4.681417 3.621812 4.455844 0.000000 16 H 3.903344 5.038551 3.428961 5.045060 1.080408 17 C 3.797945 4.998608 4.455844 3.621812 1.338895 18 H 4.645763 5.623918 5.045060 3.428961 2.193470 19 C 3.534191 4.887232 5.000111 3.688050 2.288722 20 C 2.684649 4.323163 3.688050 5.000111 1.484928 21 O 2.817612 4.439599 3.631247 5.981181 2.438489 22 O 4.290435 5.477666 5.981181 3.631247 3.457855 23 O 2.854490 4.480349 4.579787 4.579787 2.326119 16 17 18 19 20 16 H 0.000000 17 C 2.193470 0.000000 18 H 2.721670 1.080408 0.000000 19 C 3.352625 1.484928 2.252600 0.000000 20 C 2.252600 2.288722 3.352625 2.265479 0.000000 21 O 2.833080 3.457855 4.499378 3.407273 1.199739 22 O 4.499378 2.438489 2.833080 1.199739 3.407273 23 O 3.347052 2.326119 3.347052 1.396576 1.396576 21 22 23 21 O 0.000000 22 O 4.489177 0.000000 23 O 2.274277 2.274277 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1045235 0.7366218 0.6039591 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 783.1592773179 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= 9.64D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000220 0.000234 0.000000 Rot= 1.000000 0.000000 0.000000 0.000091 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.706509443 A.U. after 11 cycles NFock= 11 Conv=0.36D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.21D-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= 2.64D-02 6.95D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.54D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-07 9.20D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.38D-10 2.22D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.42D-13 6.60D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 393 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 -0.000296598 0.000116511 0.000029885 2 6 -0.000769489 0.001086180 0.000017304 3 6 -0.000769489 0.001086180 -0.000017304 4 6 -0.000296598 0.000116511 -0.000029885 5 1 -0.000010595 -0.000022904 0.000000184 6 1 -0.000010595 -0.000022904 -0.000000184 7 6 -0.000859678 0.001257023 0.000001856 8 1 -0.000064119 0.000101662 -0.000007020 9 1 -0.000073793 0.000098301 0.000005385 10 6 -0.000859678 0.001257023 -0.000001856 11 1 -0.000064119 0.000101662 0.000007020 12 1 -0.000073793 0.000098301 -0.000005385 13 1 -0.000081756 0.000119693 0.000001319 14 1 -0.000081756 0.000119693 -0.000001319 15 6 0.001280695 -0.001809222 -0.000003500 16 1 0.000130158 -0.000197308 0.000005019 17 6 0.001280695 -0.001809222 0.000003500 18 1 0.000130158 -0.000197308 -0.000005019 19 6 0.000476822 -0.000621212 0.000018394 20 6 0.000476822 -0.000621212 -0.000018394 21 8 0.000164265 -0.000065355 0.000031188 22 8 0.000164265 -0.000065355 -0.000031188 23 8 0.000208173 -0.000126737 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001809222 RMS 0.000535412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000086 at pt 68 Maximum DWI gradient std dev = 0.003643516 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 7.25205 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663130 2.409992 0.731359 2 6 0 -0.339216 1.848842 1.428332 3 6 0 -0.339216 1.848842 -1.428332 4 6 0 0.663130 2.409992 -0.731359 5 1 0 1.511585 2.851614 1.249457 6 1 0 1.511585 2.851614 -1.249457 7 6 0 -1.572727 1.265991 0.779979 8 1 0 -1.735136 0.251598 1.165221 9 1 0 -2.438247 1.835401 1.147230 10 6 0 -1.572727 1.265991 -0.779979 11 1 0 -1.735136 0.251598 -1.165221 12 1 0 -2.438247 1.835401 -1.147230 13 1 0 -0.309387 1.832774 -2.516224 14 1 0 -0.309387 1.832774 2.516224 15 6 0 1.453638 -0.779215 -0.669339 16 1 0 2.147226 -0.322735 -1.360776 17 6 0 1.453638 -0.779215 0.669339 18 1 0 2.147226 -0.322735 1.360776 19 6 0 0.275705 -1.556077 1.132729 20 6 0 0.275705 -1.556077 -1.132729 21 8 0 -0.105572 -1.796291 -2.244548 22 8 0 -0.105572 -1.796291 2.244548 23 8 0 -0.406047 -2.005885 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343636 0.000000 3 C 2.446192 2.856663 0.000000 4 C 1.462719 2.446192 1.343636 0.000000 5 H 1.087810 2.112584 3.406107 2.199668 0.000000 6 H 2.199668 3.406107 2.112584 1.087810 2.498914 7 C 2.512003 1.510505 2.595746 2.931201 3.499655 8 H 3.255546 2.137524 3.350566 3.742641 4.160333 9 H 3.181453 2.117813 3.322594 3.671212 4.079744 10 C 2.931201 2.595746 1.510505 2.512003 4.018182 11 H 3.742641 3.350566 2.137524 3.255546 4.809568 12 H 3.671212 3.322594 2.117813 3.181453 4.730536 13 H 3.438861 3.944701 1.088419 2.112986 4.305151 14 H 2.112986 1.088419 3.944701 3.438861 2.441039 15 C 3.571820 3.810673 3.270639 3.286304 4.107074 16 H 3.747982 4.321720 3.301925 3.172776 4.158587 17 C 3.286304 3.270639 3.810673 3.571820 3.677338 18 H 3.172776 3.301925 4.321720 3.747982 3.239278 19 C 4.005109 3.472604 4.304722 4.399390 4.579166 20 C 4.399390 4.304722 3.472604 4.005109 5.160421 21 O 5.209582 5.179926 3.742699 4.535798 6.035419 22 O 4.535798 3.742699 5.179926 5.209582 5.020799 23 O 4.601956 4.111389 4.111389 4.601956 5.369707 6 7 8 9 10 6 H 0.000000 7 C 4.018182 0.000000 8 H 4.809568 1.097170 0.000000 9 H 4.730536 1.099194 1.732952 0.000000 10 C 3.499655 1.559957 2.199812 2.188033 0.000000 11 H 4.160333 2.199812 2.330441 2.889676 1.097170 12 H 4.079744 2.188033 2.889676 2.294460 1.099194 13 H 2.441039 3.575223 4.252753 4.237091 2.220769 14 H 4.305151 2.220769 2.521525 2.531046 3.575223 15 C 3.677338 3.929666 3.820531 5.028211 3.654312 16 H 3.239278 4.576563 4.667253 5.654574 4.086493 17 C 4.107074 3.654312 3.387735 4.712894 3.929666 18 H 4.158587 4.086493 3.929483 5.072447 4.576563 19 C 5.160421 3.391932 2.704112 4.343716 3.878043 20 C 4.579166 3.878043 3.548484 4.905698 3.391932 21 O 5.020799 4.547293 4.298354 5.489510 3.697983 22 O 6.035419 3.697983 2.830949 4.453613 4.547293 23 O 5.369707 3.560152 2.867132 4.494603 3.560152 11 12 13 14 15 11 H 0.000000 12 H 1.732952 0.000000 13 H 2.521525 2.531046 0.000000 14 H 4.252753 4.237091 5.032447 0.000000 15 C 3.387735 4.712894 3.652633 4.480910 0.000000 16 H 3.929483 5.072447 3.466443 5.070729 1.080520 17 C 3.820531 5.028211 4.480910 3.652633 1.338678 18 H 4.667253 5.654574 5.070729 3.466443 2.193355 19 C 3.548484 4.905698 5.014130 3.706846 2.288775 20 C 2.704112 4.343716 3.706846 5.014130 1.485184 21 O 2.830949 4.453613 3.644923 5.989708 2.438619 22 O 4.298354 5.489510 5.989708 3.644923 3.457791 23 O 2.867132 4.494603 4.590864 4.590864 2.326191 16 17 18 19 20 16 H 0.000000 17 C 2.193355 0.000000 18 H 2.721552 1.080520 0.000000 19 C 3.352803 1.485184 2.252938 0.000000 20 C 2.252938 2.288775 3.352803 2.265458 0.000000 21 O 2.833288 3.457791 4.499425 3.407209 1.199673 22 O 4.499425 2.438619 2.833288 1.199673 3.407209 23 O 3.347224 2.326191 3.347224 1.396491 1.396491 21 22 23 21 O 0.000000 22 O 4.489096 0.000000 23 O 2.274249 2.274249 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1017306 0.7315837 0.6013749 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 781.9564838427 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= 9.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000222 0.000225 0.000000 Rot= 1.000000 0.000000 0.000000 0.000090 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.706868425 A.U. after 11 cycles NFock= 11 Conv=0.39D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-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= 2.68D-02 6.99D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.55D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.85D-07 9.35D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.32D-10 2.32D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.37D-13 6.49D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.45D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 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 -0.000280576 0.000102588 0.000026419 2 6 -0.000682659 0.000947299 0.000010777 3 6 -0.000682659 0.000947299 -0.000010777 4 6 -0.000280576 0.000102588 -0.000026419 5 1 -0.000010859 -0.000022388 -0.000000086 6 1 -0.000010859 -0.000022388 0.000000086 7 6 -0.000784855 0.001141486 0.000001420 8 1 -0.000064458 0.000094044 -0.000005475 9 1 -0.000065565 0.000092954 0.000004569 10 6 -0.000784855 0.001141486 -0.000001420 11 1 -0.000064458 0.000094044 0.000005475 12 1 -0.000065565 0.000092954 -0.000004569 13 1 -0.000071245 0.000102653 0.000001265 14 1 -0.000071245 0.000102653 -0.000001265 15 6 0.001144129 -0.001629797 -0.000005129 16 1 0.000116318 -0.000182798 0.000005855 17 6 0.001144129 -0.001629797 0.000005129 18 1 0.000116318 -0.000182798 -0.000005855 19 6 0.000430178 -0.000543403 0.000015814 20 6 0.000430178 -0.000543403 -0.000015813 21 8 0.000185871 -0.000077153 0.000027357 22 8 0.000185872 -0.000077153 -0.000027357 23 8 0.000167440 -0.000050971 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629797 RMS 0.000480462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.004084826 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 7.53099 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660398 2.411079 0.731529 2 6 0 -0.346255 1.858137 1.428530 3 6 0 -0.346255 1.858137 -1.428530 4 6 0 0.660398 2.411079 -0.731529 5 1 0 1.510713 2.849174 1.249567 6 1 0 1.510713 2.849174 -1.249567 7 6 0 -1.580737 1.277576 0.779989 8 1 0 -1.742950 0.262692 1.164500 9 1 0 -2.446057 1.846925 1.147777 10 6 0 -1.580737 1.277576 -0.779989 11 1 0 -1.742950 0.262692 -1.164500 12 1 0 -2.446057 1.846925 -1.147777 13 1 0 -0.317947 1.844726 -2.516501 14 1 0 -0.317947 1.844726 2.516501 15 6 0 1.465344 -0.795612 -0.669236 16 1 0 2.162156 -0.343897 -1.360724 17 6 0 1.465344 -0.795612 0.669236 18 1 0 2.162156 -0.343897 1.360724 19 6 0 0.279991 -1.561506 1.132719 20 6 0 0.279991 -1.561506 -1.132719 21 8 0 -0.104099 -1.796979 -2.244514 22 8 0 -0.104099 -1.796979 2.244514 23 8 0 -0.405031 -2.006101 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343468 0.000000 3 C 2.446415 2.857060 0.000000 4 C 1.463058 2.446415 1.343468 0.000000 5 H 1.087808 2.112466 3.406272 2.199933 0.000000 6 H 2.199933 3.406272 2.112466 1.087808 2.499134 7 C 2.511944 1.510497 2.595872 2.931246 3.499641 8 H 3.252554 2.136800 3.349628 3.739863 4.157337 9 H 3.184587 2.118518 3.323650 3.674251 4.083001 10 C 2.931246 2.595872 1.510497 2.511944 4.018219 11 H 3.739863 3.349628 2.136800 3.252554 4.806655 12 H 3.674251 3.323650 2.118518 3.184587 4.733687 13 H 3.439129 3.945155 1.088422 2.112827 4.305367 14 H 2.112827 1.088422 3.945155 3.439129 2.440909 15 C 3.590675 3.837303 3.301636 3.306763 4.119264 16 H 3.771298 4.349829 3.338514 3.200165 4.175368 17 C 3.306763 3.301636 3.837303 3.590675 3.690977 18 H 3.200165 3.338514 4.349829 3.771298 3.260742 19 C 4.010872 3.489075 4.318117 4.404720 4.580659 20 C 4.404720 4.318117 3.489075 4.010872 5.161789 21 O 5.210474 5.187462 3.752911 4.536665 6.033487 22 O 4.536665 3.752911 5.187462 5.210474 5.018394 23 O 4.602363 4.120253 4.120253 4.602363 5.367047 6 7 8 9 10 6 H 0.000000 7 C 4.018219 0.000000 8 H 4.806655 1.097339 0.000000 9 H 4.733687 1.099184 1.733331 0.000000 10 C 3.499641 1.559978 2.199396 2.188428 0.000000 11 H 4.157337 2.199396 2.329001 2.889772 1.097339 12 H 4.083001 2.188428 2.889772 2.295553 1.099184 13 H 2.440909 3.575352 4.252439 4.237427 2.220760 14 H 4.305367 2.220760 2.522176 2.530270 3.575352 15 C 3.690977 3.959416 3.843923 5.058023 3.686324 16 H 3.260742 4.606634 4.689835 5.685763 4.120155 17 C 4.119264 3.686324 3.414446 4.744582 3.959416 18 H 4.175368 4.120155 3.956804 5.106924 4.606634 19 C 5.161789 3.412787 2.724151 4.364513 3.896300 20 C 4.580659 3.896300 3.563314 4.924368 3.412787 21 O 5.018394 4.558615 4.306908 5.501858 3.711898 22 O 6.033487 3.711898 2.845085 4.468293 4.558615 23 O 5.367047 3.573962 2.879845 4.508768 3.573962 11 12 13 14 15 11 H 0.000000 12 H 1.733331 0.000000 13 H 2.522176 2.530270 0.000000 14 H 4.252439 4.237427 5.033002 0.000000 15 C 3.414446 4.744582 3.682919 4.505600 0.000000 16 H 3.956804 5.106924 3.503826 5.096455 1.080624 17 C 3.843923 5.058023 4.505600 3.682919 1.338472 18 H 4.689835 5.685763 5.096455 3.503826 2.193247 19 C 3.563314 4.924368 5.027599 3.724889 2.288820 20 C 2.724151 4.364513 3.724889 5.027599 1.485419 21 O 2.845085 4.468293 3.658104 5.997917 2.438727 22 O 4.306908 5.501858 5.997917 3.658104 3.457720 23 O 2.879845 4.508768 4.601003 4.601003 2.326255 16 17 18 19 20 16 H 0.000000 17 C 2.193247 0.000000 18 H 2.721448 1.080624 0.000000 19 C 3.352964 1.485419 2.253243 0.000000 20 C 2.253243 2.288820 3.352964 2.265437 0.000000 21 O 2.833451 3.457720 4.499456 3.407151 1.199609 22 O 4.499456 2.438727 2.833451 1.199609 3.407151 23 O 3.347378 2.326255 3.347378 1.396414 1.396414 21 22 23 21 O 0.000000 22 O 4.489029 0.000000 23 O 2.274233 2.274233 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0990045 0.7266179 0.5988025 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 780.7718182108 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= 9.78D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000225 0.000216 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.707190436 A.U. after 11 cycles NFock= 11 Conv=0.44D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.23D-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= 2.72D-02 7.01D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-04 2.09D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-07 9.52D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-10 2.41D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.31D-13 6.58D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.42D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 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 -0.000264679 0.000089381 0.000023244 2 6 -0.000600953 0.000816362 0.000006023 3 6 -0.000600953 0.000816362 -0.000006023 4 6 -0.000264679 0.000089381 -0.000023244 5 1 -0.000011132 -0.000021538 -0.000000309 6 1 -0.000011132 -0.000021538 0.000000309 7 6 -0.000713703 0.001029355 0.000001341 8 1 -0.000063807 0.000086747 -0.000004593 9 1 -0.000057692 0.000087383 0.000003737 10 6 -0.000713703 0.001029355 -0.000001341 11 1 -0.000063807 0.000086747 0.000004593 12 1 -0.000057692 0.000087383 -0.000003737 13 1 -0.000061790 0.000087051 0.000001056 14 1 -0.000061790 0.000087051 -0.000001056 15 6 0.001019233 -0.001462963 -0.000007030 16 1 0.000103007 -0.000168611 0.000006674 17 6 0.001019233 -0.001462963 0.000007030 18 1 0.000103007 -0.000168611 -0.000006674 19 6 0.000386680 -0.000470999 0.000013585 20 6 0.000386680 -0.000470999 -0.000013585 21 8 0.000199053 -0.000081814 0.000023715 22 8 0.000199053 -0.000081814 -0.000023715 23 8 0.000131567 0.000019295 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462963 RMS 0.000429197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 69 Maximum DWI gradient std dev = 0.004677049 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 7.80993 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657521 2.412124 0.731686 2 6 0 -0.353203 1.867048 1.428700 3 6 0 -0.353203 1.867048 -1.428700 4 6 0 0.657521 2.412124 -0.731686 5 1 0 1.509735 2.846579 1.249668 6 1 0 1.509735 2.846579 -1.249668 7 6 0 -1.588889 1.289250 0.780000 8 1 0 -1.751514 0.274007 1.163847 9 1 0 -2.453700 1.859052 1.148260 10 6 0 -1.588889 1.289250 -0.780000 11 1 0 -1.751514 0.274007 -1.163847 12 1 0 -2.453700 1.859052 -1.148260 13 1 0 -0.326215 1.855963 -2.516734 14 1 0 -0.326215 1.855963 2.516734 15 6 0 1.477027 -0.812056 -0.669139 16 1 0 2.177278 -0.365538 -1.360680 17 6 0 1.477027 -0.812056 0.669139 18 1 0 2.177278 -0.365538 1.360680 19 6 0 0.284284 -1.566759 1.132709 20 6 0 0.284284 -1.566759 -1.132709 21 8 0 -0.102360 -1.797759 -2.244491 22 8 0 -0.102360 -1.797759 2.244491 23 8 0 -0.404208 -2.005760 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343316 0.000000 3 C 2.446618 2.857400 0.000000 4 C 1.463373 2.446618 1.343316 0.000000 5 H 1.087807 2.112361 3.406416 2.200178 0.000000 6 H 2.200178 3.406416 2.112361 1.087807 2.499335 7 C 2.511879 1.510491 2.595983 2.931280 3.499619 8 H 3.249886 2.136165 3.348784 3.737384 4.154665 9 H 3.187338 2.119151 3.324587 3.676926 4.085868 10 C 2.931280 2.595983 1.510491 2.511879 4.018245 11 H 3.737384 3.348784 2.136165 3.249886 4.804053 12 H 3.676926 3.324587 2.119151 3.187338 4.736464 13 H 3.439373 3.945542 1.088425 2.112687 4.305556 14 H 2.112687 1.088425 3.945542 3.439373 2.440797 15 C 3.609603 3.863712 3.332307 3.327287 4.131404 16 H 3.795137 4.378175 3.375263 3.228111 4.192521 17 C 3.327287 3.332307 3.863712 3.609603 3.704550 18 H 3.228111 3.375263 4.378175 3.795137 3.282627 19 C 4.016420 3.505001 4.331078 4.409850 4.581807 20 C 4.409850 4.331078 3.505001 4.016420 5.162848 21 O 5.211349 5.194811 3.762877 4.537522 6.031406 22 O 4.537522 3.762877 5.194811 5.211349 5.015814 23 O 4.602209 4.128248 4.128248 4.602209 5.363771 6 7 8 9 10 6 H 0.000000 7 C 4.018245 0.000000 8 H 4.804053 1.097498 0.000000 9 H 4.736464 1.099177 1.733689 0.000000 10 C 3.499619 1.560001 2.199024 2.188781 0.000000 11 H 4.154665 2.199024 2.327695 2.889857 1.097498 12 H 4.085868 2.188781 2.889857 2.296520 1.099177 13 H 2.440797 3.575467 4.252145 4.237733 2.220755 14 H 4.305556 2.220755 2.522769 2.529610 3.575467 15 C 3.704550 3.989402 3.868185 5.088063 3.718550 16 H 3.282627 4.637332 4.713562 5.717477 4.154458 17 C 4.131404 3.718550 3.442056 4.776505 3.989402 18 H 4.192521 4.154458 3.985369 5.141973 4.637332 19 C 5.162848 3.433651 2.744788 4.385542 3.914590 20 C 4.581807 3.914590 3.578696 4.943234 3.433651 21 O 5.015814 4.570222 4.316097 5.514692 3.726140 22 O 6.031406 3.726140 2.860020 4.483613 4.570222 23 O 5.363771 3.587333 2.892596 4.522797 3.587333 11 12 13 14 15 11 H 0.000000 12 H 1.733689 0.000000 13 H 2.522769 2.529610 0.000000 14 H 4.252145 4.237733 5.033467 0.000000 15 C 3.442056 4.776505 3.712629 4.529878 0.000000 16 H 3.985369 5.141973 3.541046 5.122195 1.080721 17 C 3.868185 5.088063 4.529878 3.712629 1.338278 18 H 4.713562 5.717477 5.122195 3.541046 2.193147 19 C 3.578696 4.943234 5.040453 3.742093 2.288858 20 C 2.744788 4.385542 3.742093 5.040453 1.485634 21 O 2.860020 4.483613 3.670682 6.005751 2.438812 22 O 4.316097 5.514692 6.005751 3.670682 3.457645 23 O 2.892596 4.522797 4.610091 4.610091 2.326311 16 17 18 19 20 16 H 0.000000 17 C 2.193147 0.000000 18 H 2.721360 1.080721 0.000000 19 C 3.353110 1.485634 2.253514 0.000000 20 C 2.253514 2.288858 3.353110 2.265418 0.000000 21 O 2.833571 3.457645 4.499473 3.407100 1.199547 22 O 4.499473 2.438812 2.833571 1.199547 3.407100 23 O 3.347513 2.326311 3.347513 1.396343 1.396343 21 22 23 21 O 0.000000 22 O 4.488981 0.000000 23 O 2.274228 2.274228 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0963412 0.7217399 0.5962532 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 779.6077124515 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= 9.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000229 0.000205 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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. DSYEVD-2 returned Info= 23489 IAlg= 4 N= 215 NDim= 215 NE2= 6670386 trying DSYEV. SCF Done: E(RB3LYP) = -612.707477632 A.U. after 11 cycles NFock= 11 Conv=0.49D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.23D-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= 2.77D-02 7.04D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-04 2.08D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-07 9.68D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.22D-10 2.49D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D-13 6.62D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.44D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 392 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 -0.000247384 0.000074535 0.000020192 2 6 -0.000524011 0.000693121 0.000002526 3 6 -0.000524011 0.000693121 -0.000002527 4 6 -0.000247384 0.000074534 -0.000020192 5 1 -0.000011287 -0.000020687 -0.000000524 6 1 -0.000011287 -0.000020687 0.000000524 7 6 -0.000645836 0.000920811 0.000001628 8 1 -0.000061750 0.000079517 -0.000004329 9 1 -0.000050047 0.000081520 0.000002945 10 6 -0.000645837 0.000920811 -0.000001628 11 1 -0.000061750 0.000079517 0.000004329 12 1 -0.000050047 0.000081520 -0.000002945 13 1 -0.000053159 0.000072605 0.000000753 14 1 -0.000053159 0.000072605 -0.000000753 15 6 0.000902867 -0.001304763 -0.000009137 16 1 0.000090108 -0.000154328 0.000007385 17 6 0.000902867 -0.001304763 0.000009137 18 1 0.000090108 -0.000154328 -0.000007385 19 6 0.000345381 -0.000403242 0.000011836 20 6 0.000345381 -0.000403241 -0.000011836 21 8 0.000204420 -0.000079886 0.000020340 22 8 0.000204420 -0.000079886 -0.000020340 23 8 0.000101402 0.000081594 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304763 RMS 0.000380841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 35 Maximum DWI gradient std dev = 0.005383985 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 8.08886 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654511 2.413076 0.731832 2 6 0 -0.360052 1.875527 1.428848 3 6 0 -0.360052 1.875527 -1.428848 4 6 0 0.654511 2.413076 -0.731832 5 1 0 1.508665 2.843769 1.249758 6 1 0 1.508665 2.843769 -1.249758 7 6 0 -1.597190 1.301001 0.780013 8 1 0 -1.760851 0.285532 1.163242 9 1 0 -2.461171 1.871786 1.148690 10 6 0 -1.597190 1.301001 -0.780013 11 1 0 -1.760851 0.285532 -1.163242 12 1 0 -2.461171 1.871786 -1.148690 13 1 0 -0.334191 1.866433 -2.516930 14 1 0 -0.334191 1.866433 2.516930 15 6 0 1.488704 -0.828545 -0.669048 16 1 0 2.192579 -0.387633 -1.360646 17 6 0 1.488704 -0.828545 0.669048 18 1 0 2.192579 -0.387633 1.360646 19 6 0 0.288586 -1.571807 1.132701 20 6 0 0.288586 -1.571807 -1.132701 21 8 0 -0.100373 -1.798586 -2.244478 22 8 0 -0.100373 -1.798586 2.244478 23 8 0 -0.403577 -2.004810 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343179 0.000000 3 C 2.446802 2.857697 0.000000 4 C 1.463665 2.446802 1.343179 0.000000 5 H 1.087806 2.112267 3.406542 2.200403 0.000000 6 H 2.200403 3.406542 2.112267 1.087806 2.499516 7 C 2.511810 1.510489 2.596085 2.931304 3.499590 8 H 3.247543 2.135619 3.348022 3.735201 4.152324 9 H 3.189708 2.119717 3.325420 3.679244 4.088345 10 C 2.931304 2.596085 1.510489 2.511810 4.018263 11 H 3.735201 3.348022 2.135619 3.247543 4.801758 12 H 3.679244 3.325420 2.119717 3.189708 4.738871 13 H 3.439594 3.945874 1.088427 2.112564 4.305722 14 H 2.112564 1.088427 3.945874 3.439594 2.440703 15 C 3.628560 3.889868 3.362618 3.347824 4.143441 16 H 3.819436 4.406711 3.412106 3.256537 4.209977 17 C 3.347824 3.362618 3.889868 3.628560 3.717998 18 H 3.256537 3.412106 4.406711 3.819436 3.304844 19 C 4.021678 3.520305 4.343544 4.414712 4.582533 20 C 4.414712 4.343544 3.520305 4.021678 5.163528 21 O 5.212137 5.201910 3.772505 4.538287 6.029109 22 O 4.538287 3.772505 5.201910 5.212137 5.012977 23 O 4.601397 4.135277 4.135277 4.601397 5.359784 6 7 8 9 10 6 H 0.000000 7 C 4.018263 0.000000 8 H 4.801758 1.097646 0.000000 9 H 4.738871 1.099173 1.734031 0.000000 10 C 3.499590 1.560026 2.198682 2.189099 0.000000 11 H 4.152324 2.198682 2.326484 2.889928 1.097646 12 H 4.088345 2.189099 2.889928 2.297380 1.099173 13 H 2.440703 3.575571 4.251855 4.238023 2.220756 14 H 4.305722 2.220756 2.523306 2.529061 3.575571 15 C 3.717998 4.019637 3.893335 5.118346 3.751002 16 H 3.304844 4.668646 4.738435 5.749707 4.189387 17 C 4.143441 3.751002 3.470590 4.808675 4.019637 18 H 4.209977 4.189387 4.015187 5.177575 4.668646 19 C 5.163528 3.454499 2.766013 4.406785 3.932893 20 C 4.582533 3.932893 3.594614 4.962282 3.454499 21 O 5.012977 4.582079 4.325886 5.527983 3.740663 22 O 6.029109 3.740663 2.875727 4.499528 4.582079 23 O 5.359784 3.600211 2.905338 4.536649 3.600211 11 12 13 14 15 11 H 0.000000 12 H 1.734031 0.000000 13 H 2.523306 2.529061 0.000000 14 H 4.251855 4.238023 5.033860 0.000000 15 C 3.470590 4.808675 3.741727 4.553714 0.000000 16 H 4.015187 5.177575 3.578040 5.147910 1.080811 17 C 3.893335 5.118346 4.553714 3.741727 1.338097 18 H 4.738435 5.749707 5.147910 3.578040 2.193058 19 C 3.594614 4.962282 5.052638 3.758382 2.288891 20 C 2.766013 4.406785 3.758382 5.052638 1.485832 21 O 2.875727 4.499528 3.682562 6.013156 2.438878 22 O 4.325886 5.527983 6.013156 3.682562 3.457569 23 O 2.905338 4.536649 4.618038 4.618038 2.326360 16 17 18 19 20 16 H 0.000000 17 C 2.193058 0.000000 18 H 2.721293 1.080811 0.000000 19 C 3.353243 1.485832 2.253756 0.000000 20 C 2.253756 2.288891 3.353243 2.265402 0.000000 21 O 2.833651 3.457569 4.499482 3.407060 1.199486 22 O 4.499482 2.438878 2.833651 1.199486 3.407060 23 O 3.347633 2.326360 3.347633 1.396278 1.396278 21 22 23 21 O 0.000000 22 O 4.488957 0.000000 23 O 2.274235 2.274235 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0937363 0.7169682 0.5937408 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 778.4672705355 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= 9.90D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000233 0.000193 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.707731840 A.U. after 11 cycles NFock= 11 Conv=0.53D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.24D-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= 2.82D-02 7.06D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.83D-07 9.84D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.22D-10 2.56D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.19D-13 6.62D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 392 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 -0.000227674 0.000055966 0.000017341 2 6 -0.000453295 0.000580430 -0.000000103 3 6 -0.000453295 0.000580430 0.000000103 4 6 -0.000227674 0.000055966 -0.000017341 5 1 -0.000011243 -0.000020152 -0.000000761 6 1 -0.000011243 -0.000020152 0.000000761 7 6 -0.000580691 0.000816118 0.000002114 8 1 -0.000058170 0.000072209 -0.000004431 9 1 -0.000042736 0.000075104 0.000002240 10 6 -0.000580691 0.000816118 -0.000002114 11 1 -0.000058170 0.000072209 0.000004431 12 1 -0.000042736 0.000075104 -0.000002240 13 1 -0.000045372 0.000059541 0.000000452 14 1 -0.000045372 0.000059541 -0.000000452 15 6 0.000793879 -0.001153831 -0.000011231 16 1 0.000077674 -0.000140030 0.000008024 17 6 0.000793879 -0.001153831 0.000011230 18 1 0.000077674 -0.000140030 -0.000008024 19 6 0.000306096 -0.000340061 0.000010535 20 6 0.000306097 -0.000340061 -0.000010535 21 8 0.000202710 -0.000072181 0.000017357 22 8 0.000202710 -0.000072181 -0.000017357 23 8 0.000077646 0.000133773 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153831 RMS 0.000335293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 37 Maximum DWI gradient std dev = 0.006244078 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 8.36779 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651397 2.413843 0.731967 2 6 0 -0.366816 1.883554 1.428979 3 6 0 -0.366816 1.883554 -1.428979 4 6 0 0.651397 2.413843 -0.731967 5 1 0 1.507542 2.840630 1.249837 6 1 0 1.507542 2.840630 -1.249837 7 6 0 -1.605647 1.312811 0.780026 8 1 0 -1.770915 0.297233 1.162660 9 1 0 -2.468488 1.885073 1.149081 10 6 0 -1.605647 1.312811 -0.780026 11 1 0 -1.770915 0.297233 -1.162660 12 1 0 -2.468488 1.885073 -1.149081 13 1 0 -0.341910 1.876143 -2.517099 14 1 0 -0.341910 1.876143 2.517099 15 6 0 1.500384 -0.845067 -0.668964 16 1 0 2.208044 -0.410143 -1.360623 17 6 0 1.500384 -0.845067 0.668964 18 1 0 2.208044 -0.410143 1.360623 19 6 0 0.292898 -1.576621 1.132697 20 6 0 0.292898 -1.576621 -1.132697 21 8 0 -0.098163 -1.799408 -2.244479 22 8 0 -0.098163 -1.799408 2.244479 23 8 0 -0.403126 -2.003211 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343052 0.000000 3 C 2.446968 2.857959 0.000000 4 C 1.463934 2.446968 1.343052 0.000000 5 H 1.087806 2.112180 3.406650 2.200609 0.000000 6 H 2.200609 3.406650 2.112180 1.087806 2.499673 7 C 2.511738 1.510494 2.596181 2.931321 3.499557 8 H 3.245478 2.135143 3.347312 3.733261 4.150270 9 H 3.191748 2.120228 3.326172 3.681252 4.090483 10 C 2.931321 2.596181 1.510494 2.511738 4.018274 11 H 3.733261 3.347312 2.135143 3.245478 4.799717 12 H 3.681252 3.326172 2.120228 3.191748 4.740961 13 H 3.439798 3.946164 1.088430 2.112457 4.305869 14 H 2.112457 1.088430 3.946164 3.439798 2.440627 15 C 3.647449 3.915760 3.392556 3.368270 4.155262 16 H 3.844085 4.435407 3.449004 3.285310 4.227615 17 C 3.368270 3.392556 3.915760 3.647449 3.731196 18 H 3.285310 3.449004 4.435407 3.844085 3.327236 19 C 4.026526 3.534942 4.355482 4.419196 4.582705 20 C 4.419196 4.355482 3.534942 4.026526 5.163712 21 O 5.212730 5.208712 3.781723 4.538835 6.026482 22 O 4.538835 3.781723 5.208712 5.212730 5.009746 23 O 4.599800 4.141285 4.141285 4.599800 5.354954 6 7 8 9 10 6 H 0.000000 7 C 4.018274 0.000000 8 H 4.799717 1.097780 0.000000 9 H 4.740961 1.099172 1.734367 0.000000 10 C 3.499557 1.560053 2.198349 2.189391 0.000000 11 H 4.150270 2.198349 2.325319 2.889981 1.097780 12 H 4.090483 2.189391 2.889981 2.298163 1.099172 13 H 2.440627 3.575669 4.251545 4.238312 2.220765 14 H 4.305869 2.220765 2.523790 2.528613 3.575669 15 C 3.731196 4.050117 3.919323 5.148873 3.783676 16 H 3.327236 4.700552 4.764394 5.782437 4.224915 17 C 4.155262 3.783676 3.499998 4.841087 4.050117 18 H 4.227615 4.224915 4.046193 5.213704 4.700552 19 C 5.163712 3.475294 2.787750 4.428187 3.951177 20 C 4.582705 3.951177 3.610999 4.981474 3.475294 21 O 5.009746 4.594132 4.336196 5.541669 3.755401 22 O 6.026482 3.755401 2.892116 4.515942 4.594132 23 O 5.354954 3.612548 2.917990 4.550259 3.612548 11 12 13 14 15 11 H 0.000000 12 H 1.734367 0.000000 13 H 2.523790 2.528613 0.000000 14 H 4.251545 4.238312 5.034197 0.000000 15 C 3.499998 4.841087 3.770230 4.577120 0.000000 16 H 4.046193 5.213704 3.614804 5.173597 1.080894 17 C 3.919323 5.148873 4.577120 3.770230 1.337928 18 H 4.764394 5.782437 5.173597 3.614804 2.192981 19 C 3.610999 4.981474 5.064145 3.773742 2.288924 20 C 2.787750 4.428187 3.773742 5.064145 1.486015 21 O 2.892116 4.515942 3.693699 6.020109 2.438928 22 O 4.336196 5.541669 6.020109 3.693699 3.457495 23 O 2.917990 4.550259 4.624816 4.624816 2.326405 16 17 18 19 20 16 H 0.000000 17 C 2.192981 0.000000 18 H 2.721247 1.080894 0.000000 19 C 3.353371 1.486015 2.253974 0.000000 20 C 2.253974 2.288924 3.353371 2.265394 0.000000 21 O 2.833698 3.457495 4.499490 3.407034 1.199426 22 O 4.499490 2.438928 2.833698 1.199426 3.407034 23 O 3.347740 2.326405 3.347740 1.396220 1.396220 21 22 23 21 O 0.000000 22 O 4.488958 0.000000 23 O 2.274253 2.274253 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0911852 0.7123244 0.5912818 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 777.3543909372 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= 9.95D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000238 0.000177 0.000000 Rot= 1.000000 0.000000 0.000000 0.000090 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.707955024 A.U. after 11 cycles NFock= 11 Conv=0.54D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.25D-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= 2.87D-02 7.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-07 9.99D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.28D-10 2.63D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.21D-13 6.55D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 393 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 -0.000205671 0.000033176 0.000014958 2 6 -0.000390514 0.000481423 -0.000002194 3 6 -0.000390514 0.000481423 0.000002194 4 6 -0.000205671 0.000033176 -0.000014958 5 1 -0.000011006 -0.000020103 -0.000001027 6 1 -0.000011006 -0.000020103 0.000001027 7 6 -0.000518113 0.000716171 0.000002575 8 1 -0.000053368 0.000064866 -0.000004552 9 1 -0.000036009 0.000068005 0.000001652 10 6 -0.000518113 0.000716171 -0.000002575 11 1 -0.000053368 0.000064866 0.000004552 12 1 -0.000036009 0.000068005 -0.000001652 13 1 -0.000038545 0.000048256 0.000000240 14 1 -0.000038545 0.000048256 -0.000000240 15 6 0.000692755 -0.001011466 -0.000013011 16 1 0.000065862 -0.000126024 0.000008655 17 6 0.000692755 -0.001011466 0.000013011 18 1 0.000065862 -0.000126024 -0.000008655 19 6 0.000269322 -0.000281976 0.000009537 20 6 0.000269322 -0.000281976 -0.000009537 21 8 0.000194964 -0.000059593 0.000014926 22 8 0.000194964 -0.000059593 -0.000014926 23 8 0.000060648 0.000174532 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011466 RMS 0.000292962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 41 Maximum DWI gradient std dev = 0.007344710 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 8.64673 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648218 2.414299 0.732091 2 6 0 -0.373525 1.891144 1.429097 3 6 0 -0.373525 1.891144 -1.429097 4 6 0 0.648218 2.414299 -0.732091 5 1 0 1.506419 2.837007 1.249904 6 1 0 1.506419 2.837007 -1.249904 7 6 0 -1.614264 1.324649 0.780040 8 1 0 -1.781607 0.309060 1.162079 9 1 0 -2.475694 1.898800 1.149451 10 6 0 -1.614264 1.324649 -0.780040 11 1 0 -1.781607 0.309060 -1.162079 12 1 0 -2.475694 1.898800 -1.149451 13 1 0 -0.349438 1.885169 -2.517247 14 1 0 -0.349438 1.885169 2.517247 15 6 0 1.512080 -0.861604 -0.668887 16 1 0 2.223660 -0.433029 -1.360610 17 6 0 1.512080 -0.861604 0.668887 18 1 0 2.223660 -0.433029 1.360610 19 6 0 0.297227 -1.581166 1.132697 20 6 0 0.297227 -1.581166 -1.132697 21 8 0 -0.095761 -1.800155 -2.244492 22 8 0 -0.095761 -1.800155 2.244492 23 8 0 -0.402830 -2.000935 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342933 0.000000 3 C 2.447118 2.858195 0.000000 4 C 1.464182 2.447118 1.342933 0.000000 5 H 1.087806 2.112098 3.406742 2.200794 0.000000 6 H 2.200794 3.406742 2.112098 1.087806 2.499808 7 C 2.511664 1.510504 2.596273 2.931330 3.499522 8 H 3.243605 2.134709 3.346622 3.731482 4.148414 9 H 3.193549 2.120701 3.326873 3.683037 4.092376 10 C 2.931330 2.596273 1.510504 2.511664 4.018278 11 H 3.731482 3.346622 2.134709 3.243605 4.797842 12 H 3.683037 3.326873 2.120701 3.193549 4.742822 13 H 3.439984 3.946422 1.088432 2.112363 4.305998 14 H 2.112363 1.088432 3.946422 3.439984 2.440565 15 C 3.666134 3.941404 3.422142 3.388480 4.166715 16 H 3.868940 4.464261 3.485950 3.314263 4.245275 17 C 3.388480 3.422142 3.941404 3.666134 3.743974 18 H 3.314263 3.485950 4.464261 3.868940 3.349601 19 C 4.030809 3.548901 4.366879 4.423163 4.582154 20 C 4.423163 4.366879 3.548901 4.030809 5.163253 21 O 5.212981 5.215180 3.790476 4.538996 6.023375 22 O 4.538996 3.790476 5.215180 5.212981 5.005942 23 O 4.597277 4.146258 4.146258 4.597277 5.349128 6 7 8 9 10 6 H 0.000000 7 C 4.018278 0.000000 8 H 4.797842 1.097898 0.000000 9 H 4.742822 1.099170 1.734702 0.000000 10 C 3.499522 1.560079 2.198011 2.189668 0.000000 11 H 4.148414 2.198011 2.324158 2.890017 1.097898 12 H 4.092376 2.189668 2.890017 2.298902 1.099170 13 H 2.440565 3.575761 4.251196 4.238611 2.220778 14 H 4.305998 2.220778 2.524225 2.528244 3.575761 15 C 3.743974 4.080824 3.946044 5.179626 3.816555 16 H 3.349601 4.733020 4.791328 5.815648 4.261004 17 C 4.166715 3.816555 3.530166 4.873717 4.080824 18 H 4.245275 4.261004 4.078269 5.250328 4.733020 19 C 5.163253 3.495987 2.809869 4.449666 3.969398 20 C 4.582154 3.969398 3.627740 5.000745 3.495987 21 O 5.005942 4.606305 4.346905 5.555645 3.770262 22 O 6.023375 3.770262 2.909034 4.532710 4.606305 23 O 5.349128 3.624299 2.930449 4.563544 3.624299 11 12 13 14 15 11 H 0.000000 12 H 1.734702 0.000000 13 H 2.524225 2.528244 0.000000 14 H 4.251196 4.238611 5.034493 0.000000 15 C 3.530166 4.873717 3.798217 4.600159 0.000000 16 H 4.078269 5.250328 3.651395 5.199294 1.080974 17 C 3.946044 5.179626 4.600159 3.798217 1.337773 18 H 4.791328 5.815648 5.199294 3.651395 2.192916 19 C 3.627740 5.000745 5.075011 3.788223 2.288961 20 C 2.809869 4.449666 3.788223 5.075011 1.486189 21 O 2.909034 4.532710 3.704100 6.026618 2.438968 22 O 4.346905 5.555645 6.026618 3.704100 3.457428 23 O 2.930449 4.563544 4.630463 4.630463 2.326449 16 17 18 19 20 16 H 0.000000 17 C 2.192916 0.000000 18 H 2.721221 1.080974 0.000000 19 C 3.353497 1.486189 2.254175 0.000000 20 C 2.254175 2.288961 3.353497 2.265394 0.000000 21 O 2.833724 3.457428 4.499501 3.407022 1.199368 22 O 4.499501 2.438968 2.833724 1.199368 3.407022 23 O 3.347841 2.326449 3.347841 1.396169 1.396169 21 22 23 21 O 0.000000 22 O 4.488984 0.000000 23 O 2.274280 2.274280 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0886841 0.7078324 0.5888947 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 776.2736308659 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= 1.00D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000242 0.000158 0.000000 Rot= 1.000000 0.000000 0.000000 0.000092 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.708149544 A.U. after 11 cycles NFock= 11 Conv=0.53D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.26D-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= 2.93D-02 7.08D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-10 2.69D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.28D-13 6.43D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.63D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 393 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 -0.000182627 0.000007669 0.000013288 2 6 -0.000336294 0.000397158 -0.000004048 3 6 -0.000336294 0.000397158 0.000004048 4 6 -0.000182627 0.000007669 -0.000013288 5 1 -0.000010671 -0.000020497 -0.000001313 6 1 -0.000010671 -0.000020497 0.000001312 7 6 -0.000458724 0.000622591 0.000002862 8 1 -0.000047957 0.000057670 -0.000004420 9 1 -0.000030084 0.000060432 0.000001188 10 6 -0.000458724 0.000622591 -0.000002862 11 1 -0.000047957 0.000057670 0.000004420 12 1 -0.000030084 0.000060432 -0.000001188 13 1 -0.000032718 0.000038924 0.000000150 14 1 -0.000032718 0.000038924 -0.000000150 15 6 0.000600735 -0.000880278 -0.000014383 16 1 0.000054853 -0.000112734 0.000009337 17 6 0.000600735 -0.000880278 0.000014383 18 1 0.000054853 -0.000112734 -0.000009337 19 6 0.000235794 -0.000229682 0.000008697 20 6 0.000235794 -0.000229682 -0.000008697 21 8 0.000182594 -0.000043103 0.000013191 22 8 0.000182594 -0.000043103 -0.000013191 23 8 0.000050198 0.000203703 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880278 RMS 0.000254433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 47 Maximum DWI gradient std dev = 0.008777408 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 8.92566 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645015 2.414308 0.732204 2 6 0 -0.380218 1.898316 1.429205 3 6 0 -0.380218 1.898316 -1.429205 4 6 0 0.645015 2.414308 -0.732204 5 1 0 1.505345 2.832737 1.249961 6 1 0 1.505345 2.832737 -1.249961 7 6 0 -1.623037 1.336472 0.780052 8 1 0 -1.792814 0.320947 1.161490 9 1 0 -2.482840 1.912829 1.149812 10 6 0 -1.623037 1.336472 -0.780052 11 1 0 -1.792814 0.320947 -1.161490 12 1 0 -2.482840 1.912829 -1.149812 13 1 0 -0.356852 1.893608 -2.517379 14 1 0 -0.356852 1.893608 2.517379 15 6 0 1.523805 -0.878141 -0.668816 16 1 0 2.239421 -0.456254 -1.360604 17 6 0 1.523805 -0.878141 0.668816 18 1 0 2.239421 -0.456254 1.360604 19 6 0 0.301576 -1.585406 1.132702 20 6 0 0.301576 -1.585406 -1.132702 21 8 0 -0.093205 -1.800739 -2.244515 22 8 0 -0.093205 -1.800739 2.244515 23 8 0 -0.402653 -1.997971 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342818 0.000000 3 C 2.447251 2.858409 0.000000 4 C 1.464409 2.447251 1.342818 0.000000 5 H 1.087806 2.112018 3.406819 2.200961 0.000000 6 H 2.200961 3.406819 2.112018 1.087806 2.499921 7 C 2.511589 1.510519 2.596360 2.931333 3.499485 8 H 3.241829 2.134290 3.345926 3.729779 4.146658 9 H 3.195208 2.121152 3.327545 3.684690 4.094127 10 C 2.931333 2.596360 1.510519 2.511589 4.018275 11 H 3.729779 3.345926 2.134290 3.241829 4.796044 12 H 3.684690 3.327545 2.121152 3.195208 4.744550 13 H 3.440154 3.946656 1.088435 2.112277 4.306111 14 H 2.112277 1.088435 3.946656 3.440154 2.440511 15 C 3.684474 3.966826 3.451407 3.408300 4.177639 16 H 3.893855 4.493278 3.522956 3.343224 4.262791 17 C 3.408300 3.451407 3.966826 3.684474 3.756154 18 H 3.343224 3.522956 4.493278 3.893855 3.371732 19 C 4.034360 3.562173 4.377731 4.426459 4.580699 20 C 4.426459 4.377731 3.562173 4.034360 5.161989 21 O 5.212720 5.221264 3.798699 4.538576 6.019620 22 O 4.538576 3.798699 5.221264 5.212720 5.001360 23 O 4.593684 4.150203 4.150203 4.593684 5.342153 6 7 8 9 10 6 H 0.000000 7 C 4.018275 0.000000 8 H 4.796044 1.098003 0.000000 9 H 4.744550 1.099168 1.735039 0.000000 10 C 3.499485 1.560105 2.197658 2.189937 0.000000 11 H 4.146658 2.197658 2.322979 2.890041 1.098003 12 H 4.094127 2.189937 2.890041 2.299624 1.099168 13 H 2.440511 3.575846 4.250802 4.238924 2.220794 14 H 4.306111 2.220794 2.524616 2.527930 3.575846 15 C 3.756154 4.111732 3.973385 5.210578 3.849610 16 H 3.371732 4.766011 4.819120 5.849316 4.297615 17 C 4.177639 3.849610 3.560969 4.906533 4.111732 18 H 4.262791 4.297615 4.111278 5.287413 4.766011 19 C 5.161989 3.516513 2.832221 4.471119 3.987497 20 C 4.580699 3.987497 3.644717 5.020008 3.516513 21 O 5.001360 4.618494 4.357876 5.569775 3.785119 22 O 6.019620 3.785119 2.926288 4.549650 4.618494 23 O 5.342153 3.635427 2.942615 4.576418 3.635427 11 12 13 14 15 11 H 0.000000 12 H 1.735039 0.000000 13 H 2.524616 2.527930 0.000000 14 H 4.250802 4.238924 5.034758 0.000000 15 C 3.560969 4.906533 3.825787 4.622910 0.000000 16 H 4.111278 5.287413 3.687901 5.225059 1.081049 17 C 3.973385 5.210578 4.622910 3.825787 1.337631 18 H 4.819120 5.849316 5.225059 3.687901 2.192862 19 C 3.644717 5.020008 5.085288 3.801893 2.289002 20 C 2.832221 4.471119 3.801893 5.085288 1.486357 21 O 2.926288 4.549650 3.713780 6.032689 2.439003 22 O 4.357876 5.569775 6.032689 3.713780 3.457369 23 O 2.942615 4.576418 4.635049 4.635049 2.326493 16 17 18 19 20 16 H 0.000000 17 C 2.192862 0.000000 18 H 2.721209 1.081049 0.000000 19 C 3.353626 1.486357 2.254367 0.000000 20 C 2.254367 2.289002 3.353626 2.265403 0.000000 21 O 2.833740 3.457369 4.499519 3.407024 1.199312 22 O 4.499519 2.439003 2.833740 1.199312 3.407024 23 O 3.347938 2.326493 3.347938 1.396123 1.396123 21 22 23 21 O 0.000000 22 O 4.489030 0.000000 23 O 2.274314 2.274314 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0862311 0.7035175 0.5865993 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 775.2300059314 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= 1.00D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000245 0.000134 0.000000 Rot= 1.000000 0.000000 0.000000 0.000094 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.708318198 A.U. after 11 cycles NFock= 11 Conv=0.50D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.27D-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= 2.99D-02 7.09D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-04 2.20D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.81D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.44D-10 2.74D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-13 6.66D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.72D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 393 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 -0.000160345 -0.000017800 0.000012403 2 6 -0.000290104 0.000326484 -0.000005819 3 6 -0.000290104 0.000326484 0.000005819 4 6 -0.000160345 -0.000017800 -0.000012403 5 1 -0.000010378 -0.000021146 -0.000001603 6 1 -0.000010378 -0.000021146 0.000001603 7 6 -0.000403710 0.000537093 0.000002944 8 1 -0.000042593 0.000050814 -0.000003954 9 1 -0.000025035 0.000052857 0.000000829 10 6 -0.000403710 0.000537093 -0.000002944 11 1 -0.000042593 0.000050814 0.000003954 12 1 -0.000025035 0.000052857 -0.000000829 13 1 -0.000027796 0.000031367 0.000000160 14 1 -0.000027796 0.000031367 -0.000000160 15 6 0.000519090 -0.000762898 -0.000015453 16 1 0.000044824 -0.000100682 0.000010114 17 6 0.000519090 -0.000762898 0.000015453 18 1 0.000044824 -0.000100682 -0.000010114 19 6 0.000206076 -0.000183556 0.000007932 20 6 0.000206076 -0.000183556 -0.000007932 21 8 0.000167251 -0.000023787 0.000012221 22 8 0.000167251 -0.000023787 -0.000012222 23 8 0.000045437 0.000222508 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762898 RMS 0.000220226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 16 Maximum DWI gradient std dev = 0.010629212 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 9.20458 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641817 2.413752 0.732308 2 6 0 -0.386925 1.905074 1.429302 3 6 0 -0.386925 1.905074 -1.429302 4 6 0 0.641817 2.413752 -0.732308 5 1 0 1.504354 2.827685 1.250009 6 1 0 1.504354 2.827685 -1.250009 7 6 0 -1.631959 1.348220 0.780064 8 1 0 -1.804442 0.332822 1.160893 9 1 0 -2.489960 1.927027 1.150171 10 6 0 -1.631959 1.348220 -0.780064 11 1 0 -1.804442 0.332822 -1.160893 12 1 0 -2.489960 1.927027 -1.150171 13 1 0 -0.364213 1.901520 -2.517498 14 1 0 -0.364213 1.901520 2.517498 15 6 0 1.535576 -0.894670 -0.668751 16 1 0 2.255335 -0.479803 -1.360602 17 6 0 1.535576 -0.894670 0.668751 18 1 0 2.255335 -0.479803 1.360602 19 6 0 0.305952 -1.589300 1.132710 20 6 0 0.305952 -1.589300 -1.132710 21 8 0 -0.090539 -1.801053 -2.244544 22 8 0 -0.090539 -1.801053 2.244544 23 8 0 -0.402553 -1.994311 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342708 0.000000 3 C 2.447371 2.858605 0.000000 4 C 1.464617 2.447371 1.342708 0.000000 5 H 1.087807 2.111940 3.406884 2.201112 0.000000 6 H 2.201112 3.406884 2.111940 1.087807 2.500018 7 C 2.511513 1.510532 2.596439 2.931329 3.499447 8 H 3.240083 2.133863 3.345212 3.728091 4.144926 9 H 3.196801 2.121592 3.328201 3.686280 4.095815 10 C 2.931329 2.596439 1.510532 2.511513 4.018267 11 H 3.728091 3.345212 2.133863 3.240083 4.794259 12 H 3.686280 3.328201 2.121592 3.196801 4.746219 13 H 3.440308 3.946867 1.088438 2.112198 4.306208 14 H 2.112198 1.088438 3.946867 3.440308 2.440461 15 C 3.702355 3.992042 3.480375 3.427609 4.187904 16 H 3.918722 4.522471 3.560041 3.372070 4.280040 17 C 3.427609 3.480375 3.992042 3.702355 3.767593 18 H 3.372070 3.560041 4.522471 3.918722 3.393476 19 C 4.037023 3.574730 4.388010 4.428942 4.578175 20 C 4.428942 4.388010 3.574730 4.037023 5.159775 21 O 5.211773 5.226889 3.806289 4.537377 6.015048 22 O 4.537377 3.806289 5.226889 5.211773 4.995798 23 O 4.588900 4.153113 4.153113 4.588900 5.333897 6 7 8 9 10 6 H 0.000000 7 C 4.018267 0.000000 8 H 4.794259 1.098095 0.000000 9 H 4.746219 1.099164 1.735378 0.000000 10 C 3.499447 1.560127 2.197293 2.190202 0.000000 11 H 4.144926 2.197293 2.321787 2.890059 1.098095 12 H 4.095815 2.190202 2.890059 2.300341 1.099164 13 H 2.440461 3.575924 4.250368 4.239250 2.220810 14 H 4.306208 2.220810 2.524964 2.527654 3.575924 15 C 3.767593 4.142813 4.001257 5.241697 3.882812 16 H 3.393476 4.799498 4.847689 5.883420 4.334715 17 C 4.187904 3.882812 3.592306 4.939502 4.142813 18 H 4.280040 4.334715 4.145121 5.324935 4.799498 19 C 5.159775 3.536790 2.854664 4.492436 4.005400 20 C 4.578175 4.005400 3.661821 5.039169 3.536790 21 O 4.995798 4.630567 4.368969 5.583895 3.799815 22 O 6.015048 3.799815 2.943668 4.566558 4.630567 23 O 5.333897 3.645882 2.954406 4.588796 3.645882 11 12 13 14 15 11 H 0.000000 12 H 1.735378 0.000000 13 H 2.524964 2.527654 0.000000 14 H 4.250368 4.239250 5.034995 0.000000 15 C 3.592306 4.939502 3.853017 4.645434 0.000000 16 H 4.145121 5.324935 3.724398 5.250942 1.081122 17 C 4.001257 5.241697 4.645434 3.853017 1.337502 18 H 4.847689 5.883420 5.250942 3.724398 2.192816 19 C 3.661821 5.039169 5.094994 3.814785 2.289051 20 C 2.854664 4.492436 3.814785 5.094994 1.486522 21 O 2.943668 4.566558 3.722694 6.038293 2.439038 22 O 4.368969 5.583895 6.038293 3.722694 3.457322 23 O 2.954406 4.588796 4.638617 4.638617 2.326539 16 17 18 19 20 16 H 0.000000 17 C 2.192816 0.000000 18 H 2.721205 1.081122 0.000000 19 C 3.353757 1.486522 2.254554 0.000000 20 C 2.254554 2.289051 3.353757 2.265421 0.000000 21 O 2.833757 3.457322 4.499545 3.407036 1.199257 22 O 4.499545 2.439038 2.833757 1.199257 3.407036 23 O 3.348036 2.326539 3.348036 1.396082 1.396082 21 22 23 21 O 0.000000 22 O 4.489088 0.000000 23 O 2.274353 2.274353 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0838267 0.6994068 0.5844169 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 774.2289971124 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= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000248 0.000104 0.000000 Rot= 1.000000 0.000000 0.000000 0.000095 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.708464129 A.U. after 11 cycles NFock= 11 Conv=0.45D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.28D-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= 3.05D-02 7.10D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-04 2.23D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-10 2.79D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.45D-13 6.86D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 392 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 -0.000140501 -0.000040443 0.000012196 2 6 -0.000250887 0.000267187 -0.000007478 3 6 -0.000250887 0.000267187 0.000007478 4 6 -0.000140501 -0.000040443 -0.000012196 5 1 -0.000010250 -0.000021805 -0.000001883 6 1 -0.000010250 -0.000021805 0.000001883 7 6 -0.000354190 0.000460557 0.000002885 8 1 -0.000037731 0.000044393 -0.000003235 9 1 -0.000020797 0.000045729 0.000000543 10 6 -0.000354190 0.000460557 -0.000002885 11 1 -0.000037731 0.000044393 0.000003235 12 1 -0.000020797 0.000045729 -0.000000543 13 1 -0.000023650 0.000025235 0.000000215 14 1 -0.000023650 0.000025235 -0.000000215 15 6 0.000448741 -0.000661339 -0.000016370 16 1 0.000035830 -0.000090314 0.000011018 17 6 0.000448741 -0.000661339 0.000016370 18 1 0.000035830 -0.000090314 -0.000011018 19 6 0.000180432 -0.000143441 0.000007241 20 6 0.000180432 -0.000143441 -0.000007241 21 8 0.000150599 -0.000002656 0.000012011 22 8 0.000150599 -0.000002656 -0.000012011 23 8 0.000044809 0.000233794 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661339 RMS 0.000190660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.012995552 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 9.48350 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638627 2.412557 0.732404 2 6 0 -0.393660 1.911383 1.429390 3 6 0 -0.393660 1.911383 -1.429390 4 6 0 0.638627 2.412557 -0.732404 5 1 0 1.503442 2.821778 1.250052 6 1 0 1.503442 2.821778 -1.250052 7 6 0 -1.641013 1.359804 0.780073 8 1 0 -1.816415 0.344591 1.160300 9 1 0 -2.497068 1.941254 1.150526 10 6 0 -1.641013 1.359804 -0.780073 11 1 0 -1.816415 0.344591 -1.160300 12 1 0 -2.497068 1.941254 -1.150526 13 1 0 -0.371547 1.908904 -2.517603 14 1 0 -0.371547 1.908904 2.517603 15 6 0 1.547423 -0.911200 -0.668692 16 1 0 2.271430 -0.503705 -1.360602 17 6 0 1.547423 -0.911200 0.668692 18 1 0 2.271430 -0.503705 1.360602 19 6 0 0.310357 -1.592797 1.132722 20 6 0 0.310357 -1.592797 -1.132722 21 8 0 -0.087813 -1.800971 -2.244575 22 8 0 -0.087813 -1.800971 2.244575 23 8 0 -0.402500 -1.989929 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342602 0.000000 3 C 2.447478 2.858781 0.000000 4 C 1.464808 2.447478 1.342602 0.000000 5 H 1.087808 2.111866 3.406938 2.201249 0.000000 6 H 2.201249 3.406938 2.111866 1.087808 2.500104 7 C 2.511438 1.510543 2.596509 2.931320 3.499406 8 H 3.238335 2.133420 3.344483 3.726398 4.143183 9 H 3.198365 2.122024 3.328842 3.687836 4.097476 10 C 2.931320 2.596509 1.510543 2.511438 4.018255 11 H 3.726398 3.344483 2.133420 3.238335 4.792463 12 H 3.687836 3.328842 2.122024 3.198365 4.747861 13 H 3.440445 3.947056 1.088440 2.112121 4.306292 14 H 2.112121 1.088440 3.947056 3.440445 2.440412 15 C 3.719723 4.017054 3.509051 3.446350 4.197456 16 H 3.943514 4.551857 3.597233 3.400774 4.296994 17 C 3.446350 3.509051 4.017054 3.719723 3.778232 18 H 3.400774 3.597233 4.551857 3.943514 3.414801 19 C 4.038673 3.586492 4.397651 4.430499 4.574461 20 C 4.430499 4.397651 3.586492 4.038673 5.156505 21 O 5.209984 5.231934 3.813088 4.535217 6.009519 22 O 4.535217 3.813088 5.231934 5.209984 4.989086 23 O 4.582821 4.154933 4.154933 4.582821 5.324263 6 7 8 9 10 6 H 0.000000 7 C 4.018255 0.000000 8 H 4.792463 1.098179 0.000000 9 H 4.747861 1.099159 1.735718 0.000000 10 C 3.499406 1.560147 2.196924 2.190463 0.000000 11 H 4.143183 2.196924 2.320600 2.890076 1.098179 12 H 4.097476 2.190463 2.890076 2.301051 1.099159 13 H 2.440412 3.575993 4.249905 4.239582 2.220825 14 H 4.306292 2.220825 2.525270 2.527408 3.575993 15 C 3.778232 4.174027 4.029594 5.272946 3.916119 16 H 3.414801 4.833463 4.876990 5.917952 4.372286 17 C 4.197456 3.916119 3.624099 4.972582 4.174027 18 H 4.296994 4.372286 4.179737 5.362885 4.833463 19 C 5.156505 3.556692 2.877046 4.513476 4.022994 20 C 4.574461 4.022994 3.678937 5.058100 3.556692 21 O 4.989086 4.642351 4.380031 5.597809 3.814144 22 O 6.009519 3.814144 2.960938 4.583198 4.642351 23 O 5.324263 3.655563 2.965710 4.600558 3.655563 11 12 13 14 15 11 H 0.000000 12 H 1.735718 0.000000 13 H 2.525270 2.527408 0.000000 14 H 4.249905 4.239582 5.035206 0.000000 15 C 3.624099 4.972582 3.879936 4.667752 0.000000 16 H 4.179737 5.362885 3.760938 5.276976 1.081192 17 C 4.029594 5.272946 4.667752 3.879936 1.337385 18 H 4.876990 5.917952 5.276976 3.760938 2.192777 19 C 3.678937 5.058100 5.104094 3.826852 2.289105 20 C 2.877046 4.513476 3.826852 5.104094 1.486685 21 O 2.960938 4.583198 3.730713 6.043345 2.439077 22 O 4.380031 5.597809 6.043345 3.730713 3.457285 23 O 2.965710 4.600558 4.641140 4.641140 2.326587 16 17 18 19 20 16 H 0.000000 17 C 2.192777 0.000000 18 H 2.721204 1.081192 0.000000 19 C 3.353892 1.486685 2.254742 0.000000 20 C 2.254742 2.289105 3.353892 2.265444 0.000000 21 O 2.833785 3.457285 4.499581 3.407053 1.199205 22 O 4.499581 2.439077 2.833785 1.199205 3.407053 23 O 3.348134 2.326587 3.348134 1.396043 1.396043 21 22 23 21 O 0.000000 22 O 4.489150 0.000000 23 O 2.274390 2.274390 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0814740 0.6955307 0.5823706 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 773.2768513152 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= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000248 0.000068 0.000000 Rot= 1.000000 0.000000 0.000000 0.000095 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.708590620 A.U. after 11 cycles NFock= 11 Conv=0.41D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.29D-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= 3.11D-02 7.11D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.62D-10 2.83D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.54D-13 7.02D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.89D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 392 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 -0.000124171 -0.000058421 0.000012402 2 6 -0.000217600 0.000216980 -0.000008875 3 6 -0.000217600 0.000216980 0.000008875 4 6 -0.000124171 -0.000058421 -0.000012402 5 1 -0.000010339 -0.000022231 -0.000002137 6 1 -0.000010339 -0.000022231 0.000002137 7 6 -0.000310675 0.000392632 0.000002781 8 1 -0.000033659 0.000038501 -0.000002414 9 1 -0.000017265 0.000039245 0.000000302 10 6 -0.000310675 0.000392632 -0.000002781 11 1 -0.000033659 0.000038501 0.000002414 12 1 -0.000017265 0.000039245 -0.000000302 13 1 -0.000020191 0.000020193 0.000000271 14 1 -0.000020191 0.000020193 -0.000000271 15 6 0.000389910 -0.000576584 -0.000017246 16 1 0.000027774 -0.000081850 0.000012074 17 6 0.000389910 -0.000576584 0.000017246 18 1 0.000027774 -0.000081850 -0.000012074 19 6 0.000158876 -0.000108794 0.000006709 20 6 0.000158876 -0.000108793 -0.000006709 21 8 0.000134096 0.000019539 0.000012508 22 8 0.000134096 0.000019539 -0.000012509 23 8 0.000046487 0.000241579 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576584 RMS 0.000165797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 81 Maximum DWI gradient std dev = 0.015988673 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 9.76241 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635423 2.410699 0.732493 2 6 0 -0.400420 1.917171 1.429468 3 6 0 -0.400420 1.917171 -1.429468 4 6 0 0.635423 2.410699 -0.732493 5 1 0 1.502564 2.815033 1.250092 6 1 0 1.502564 2.815033 -1.250092 7 6 0 -1.650161 1.371087 0.780082 8 1 0 -1.828663 0.356114 1.159725 9 1 0 -2.504153 1.955340 1.150871 10 6 0 -1.650161 1.371087 -0.780082 11 1 0 -1.828663 0.356114 -1.159725 12 1 0 -2.504153 1.955340 -1.150871 13 1 0 -0.378848 1.915686 -2.517695 14 1 0 -0.378848 1.915686 2.517695 15 6 0 1.559383 -0.927765 -0.668639 16 1 0 2.287756 -0.528035 -1.360602 17 6 0 1.559383 -0.927765 0.668639 18 1 0 2.287756 -0.528035 1.360602 19 6 0 0.314789 -1.595831 1.132734 20 6 0 0.314789 -1.595831 -1.132734 21 8 0 -0.085076 -1.800350 -2.244604 22 8 0 -0.085076 -1.800350 2.244604 23 8 0 -0.402483 -1.984757 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342503 0.000000 3 C 2.447573 2.858936 0.000000 4 C 1.464985 2.447573 1.342503 0.000000 5 H 1.087809 2.111795 3.406984 2.201377 0.000000 6 H 2.201377 3.406984 2.111795 1.087809 2.500183 7 C 2.511364 1.510550 2.596569 2.931308 3.499365 8 H 3.236598 2.132965 3.343755 3.724718 4.141439 9 H 3.199895 2.122443 3.329459 3.689356 4.099109 10 C 2.931308 2.596569 1.510550 2.511364 4.018240 11 H 3.724718 3.343755 2.132965 3.236598 4.790675 12 H 3.689356 3.329459 2.122443 3.199895 4.749470 13 H 3.440568 3.947222 1.088442 2.112045 4.306362 14 H 2.112045 1.088442 3.947222 3.440568 2.440359 15 C 3.736605 4.041849 3.537422 3.464553 4.206340 16 H 3.968300 4.581464 3.634565 3.429414 4.313739 17 C 3.464553 3.537422 4.041849 3.736605 3.788120 18 H 3.429414 3.634565 4.581464 3.968300 3.435818 19 C 4.039218 3.597327 4.406540 4.431045 4.569498 20 C 4.431045 4.406540 3.597327 4.039218 5.152125 21 O 5.207221 5.236240 3.818881 4.531946 6.002937 22 O 4.531946 3.818881 5.236240 5.207221 4.981105 23 O 4.575350 4.155529 4.155529 4.575350 5.313183 6 7 8 9 10 6 H 0.000000 7 C 4.018240 0.000000 8 H 4.790675 1.098254 0.000000 9 H 4.749470 1.099153 1.736055 0.000000 10 C 3.499365 1.560164 2.196562 2.190715 0.000000 11 H 4.141439 2.196562 2.319450 2.890097 1.098254 12 H 4.099109 2.190715 2.890097 2.301742 1.099153 13 H 2.440359 3.576054 4.249429 4.239914 2.220838 14 H 4.306362 2.220838 2.525532 2.527192 3.576054 15 C 3.788120 4.205317 4.058339 5.304266 3.949471 16 H 3.435818 4.867893 4.907002 5.952901 4.410312 17 C 4.206340 3.949471 3.656278 5.005713 4.205317 18 H 4.313739 4.410312 4.215089 5.401252 4.867893 19 C 5.152125 3.576031 2.899173 4.534046 4.040111 20 C 4.569498 4.040111 3.695923 5.076623 3.576031 21 O 4.981105 4.653626 4.390887 5.611273 3.827836 22 O 6.002937 3.827836 2.977817 4.599281 4.653626 23 O 5.313183 3.664276 2.976344 4.611494 3.664276 11 12 13 14 15 11 H 0.000000 12 H 1.736055 0.000000 13 H 2.525532 2.527192 0.000000 14 H 4.249429 4.239914 5.035391 0.000000 15 C 3.656278 5.005713 3.906529 4.689848 0.000000 16 H 4.215089 5.401252 3.797553 5.303181 1.081260 17 C 4.058339 5.304266 4.689848 3.906529 1.337277 18 H 4.907002 5.952901 5.303181 3.797553 2.192744 19 C 3.695923 5.076623 5.112487 3.837969 2.289164 20 C 2.899173 4.534046 3.837969 5.112487 1.486846 21 O 2.977817 4.599281 3.737619 6.047703 2.439122 22 O 4.390887 5.611273 6.047703 3.737619 3.457258 23 O 2.976344 4.611494 4.642499 4.642499 2.326635 16 17 18 19 20 16 H 0.000000 17 C 2.192744 0.000000 18 H 2.721203 1.081260 0.000000 19 C 3.354029 1.486846 2.254931 0.000000 20 C 2.254931 2.289164 3.354029 2.265468 0.000000 21 O 2.833827 3.457258 4.499625 3.407071 1.199156 22 O 4.499625 2.439122 2.833827 1.199156 3.407071 23 O 3.348233 2.326635 3.348233 1.396005 1.396005 21 22 23 21 O 0.000000 22 O 4.489208 0.000000 23 O 2.274423 2.274423 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0791786 0.6919255 0.5804870 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 772.3810823513 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= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000246 0.000023 0.000000 Rot= 1.000000 0.000000 0.000000 0.000091 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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. DSYEVD-2 returned Info= 23489 IAlg= 4 N= 215 NDim= 215 NE2= 6670386 trying DSYEV. SCF Done: E(RB3LYP) = -612.708700904 A.U. after 10 cycles NFock= 10 Conv=0.92D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.30D-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= 3.16D-02 7.12D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.60D-04 2.29D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.71D-10 2.86D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.63D-13 7.15D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 392 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 -0.000111665 -0.000071330 0.000012736 2 6 -0.000189530 0.000173777 -0.000009841 3 6 -0.000189530 0.000173777 0.000009841 4 6 -0.000111665 -0.000071330 -0.000012736 5 1 -0.000010531 -0.000022236 -0.000002324 6 1 -0.000010531 -0.000022236 0.000002324 7 6 -0.000273092 0.000332349 0.000002710 8 1 -0.000030456 0.000033276 -0.000001641 9 1 -0.000014333 0.000033404 0.000000094 10 6 -0.000273092 0.000332349 -0.000002710 11 1 -0.000030456 0.000033276 0.000001641 12 1 -0.000014333 0.000033404 -0.000000094 13 1 -0.000017355 0.000015993 0.000000306 14 1 -0.000017355 0.000015993 -0.000000306 15 6 0.000341865 -0.000508322 -0.000018196 16 1 0.000020496 -0.000075308 0.000013293 17 6 0.000341865 -0.000508322 0.000018196 18 1 0.000020495 -0.000075308 -0.000013293 19 6 0.000141217 -0.000078857 0.000006606 20 6 0.000141217 -0.000078857 -0.000006606 21 8 0.000118857 0.000042350 0.000013724 22 8 0.000118857 0.000042350 -0.000013724 23 8 0.000049056 0.000249805 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508322 RMS 0.000145471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 93 Maximum DWI gradient std dev = 0.019702016 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27889 NET REACTION COORDINATE UP TO THIS POINT = 10.04130 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632164 2.408195 0.732575 2 6 0 -0.407187 1.922332 1.429535 3 6 0 -0.407187 1.922332 -1.429535 4 6 0 0.632164 2.408195 -0.732575 5 1 0 1.501639 2.807541 1.250130 6 1 0 1.501639 2.807541 -1.250130 7 6 0 -1.659349 1.381884 0.780090 8 1 0 -1.841105 0.367208 1.159185 9 1 0 -2.511181 1.969071 1.151195 10 6 0 -1.659349 1.381884 -0.780090 11 1 0 -1.841105 0.367208 -1.159185 12 1 0 -2.511181 1.969071 -1.151195 13 1 0 -0.386089 1.921741 -2.517775 14 1 0 -0.386089 1.921741 2.517775 15 6 0 1.571496 -0.944409 -0.668589 16 1 0 2.304367 -0.552896 -1.360602 17 6 0 1.571496 -0.944409 0.668589 18 1 0 2.304367 -0.552896 1.360602 19 6 0 0.319239 -1.598321 1.132745 20 6 0 0.319239 -1.598321 -1.132745 21 8 0 -0.082373 -1.799038 -2.244628 22 8 0 -0.082373 -1.799038 2.244628 23 8 0 -0.402521 -1.978671 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342411 0.000000 3 C 2.447659 2.859071 0.000000 4 C 1.465149 2.447659 1.342411 0.000000 5 H 1.087809 2.111729 3.407025 2.201495 0.000000 6 H 2.201495 3.407025 2.111729 1.087809 2.500260 7 C 2.511295 1.510554 2.596620 2.931297 3.499326 8 H 3.234916 2.132515 3.343054 3.723096 4.139739 9 H 3.201357 2.122840 3.330037 3.690804 4.100676 10 C 2.931297 2.596620 1.510554 2.511295 4.018226 11 H 3.723096 3.343054 2.132515 3.234916 4.788942 12 H 3.690804 3.330037 2.122840 3.201357 4.751013 13 H 3.440675 3.947366 1.088444 2.111969 4.306421 14 H 2.111969 1.088444 3.947366 3.440675 2.440304 15 C 3.753074 4.066389 3.565450 3.482297 4.214676 16 H 3.993209 4.611307 3.672062 3.458142 4.330455 17 C 3.482297 3.565450 4.066389 3.753074 3.797394 18 H 3.458142 3.672062 4.611307 3.993209 3.456750 19 C 4.038592 3.607046 4.414519 4.430520 4.563274 20 C 4.430520 4.414519 3.607046 4.038592 5.146629 21 O 5.203375 5.239616 3.823412 4.527436 5.995248 22 O 4.527436 3.823412 5.239616 5.203375 4.971790 23 O 4.566381 4.154686 4.154686 4.566381 5.300611 6 7 8 9 10 6 H 0.000000 7 C 4.018226 0.000000 8 H 4.788942 1.098324 0.000000 9 H 4.751013 1.099147 1.736384 0.000000 10 C 3.499326 1.560180 2.196222 2.190951 0.000000 11 H 4.139739 2.196222 2.318371 2.890125 1.098324 12 H 4.100676 2.190951 2.890125 2.302390 1.099147 13 H 2.440304 3.576108 4.248962 4.240235 2.220852 14 H 4.306421 2.220852 2.525749 2.527014 3.576108 15 C 3.797394 4.236587 4.087413 5.335563 3.982767 16 H 3.456750 4.902753 4.937698 5.988234 4.448755 17 C 4.214676 3.982767 3.688749 5.038802 4.236587 18 H 4.330455 4.448755 4.251130 5.440007 4.902753 19 C 5.146629 3.594551 2.920803 4.553889 4.056522 20 C 4.563274 4.056522 3.712592 5.094502 3.594551 21 O 4.971790 4.664122 4.401330 5.623999 3.840572 22 O 5.995248 3.840572 2.993985 4.614472 4.664122 23 O 5.300611 3.671715 2.986031 4.621294 3.671715 11 12 13 14 15 11 H 0.000000 12 H 1.736384 0.000000 13 H 2.525749 2.527014 0.000000 14 H 4.248962 4.240235 5.035549 0.000000 15 C 3.688749 5.038802 3.932739 4.711673 0.000000 16 H 4.251130 5.440007 3.834244 5.329558 1.081325 17 C 4.087413 5.335563 4.711673 3.932739 1.337179 18 H 4.937698 5.988234 5.329558 3.834244 2.192715 19 C 3.712592 5.094502 5.120021 3.847938 2.289226 20 C 2.920803 4.553889 3.847938 5.120021 1.487006 21 O 2.993985 4.614472 3.743133 6.051191 2.439174 22 O 4.401330 5.623999 6.051191 3.743133 3.457240 23 O 2.986031 4.621294 4.642485 4.642485 2.326683 16 17 18 19 20 16 H 0.000000 17 C 2.192715 0.000000 18 H 2.721204 1.081325 0.000000 19 C 3.354166 1.487006 2.255119 0.000000 20 C 2.255119 2.289226 3.354166 2.265491 0.000000 21 O 2.833884 3.457240 4.499676 3.407085 1.199109 22 O 4.499676 2.439174 2.833884 1.199109 3.407085 23 O 3.348330 2.326683 3.348330 1.395964 1.395964 21 22 23 21 O 0.000000 22 O 4.489256 0.000000 23 O 2.274449 2.274449 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0769492 0.6886349 0.5787976 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 771.5509593055 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= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000241 -0.000032 0.000000 Rot= 1.000000 0.000000 0.000000 0.000082 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.708798001 A.U. after 10 cycles NFock= 10 Conv=0.82D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.31D-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= 3.21D-02 7.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.94D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-10 2.88D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.70D-13 7.33D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 393 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 -0.000102268 -0.000080073 0.000012569 2 6 -0.000165885 0.000136041 -0.000010245 3 6 -0.000165885 0.000136041 0.000010245 4 6 -0.000102268 -0.000080073 -0.000012569 5 1 -0.000010825 -0.000021877 -0.000002453 6 1 -0.000010825 -0.000021877 0.000002453 7 6 -0.000241287 0.000278769 0.000002658 8 1 -0.000027924 0.000028792 -0.000001057 9 1 -0.000011941 0.000028193 -0.000000090 10 6 -0.000241287 0.000278769 -0.000002658 11 1 -0.000027924 0.000028792 0.000001057 12 1 -0.000011941 0.000028193 0.000000090 13 1 -0.000015152 0.000012428 0.000000257 14 1 -0.000015152 0.000012428 -0.000000257 15 6 0.000303226 -0.000454764 -0.000019366 16 1 0.000013758 -0.000070542 0.000014712 17 6 0.000303226 -0.000454764 0.000019366 18 1 0.000013758 -0.000070542 -0.000014712 19 6 0.000126947 -0.000053056 0.000006679 20 6 0.000126947 -0.000053056 -0.000006679 21 8 0.000105457 0.000065470 0.000015324 22 8 0.000105457 0.000065470 -0.000015324 23 8 0.000051788 0.000261239 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454764 RMS 0.000129349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 109 Maximum DWI gradient std dev = 0.024248660 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27887 NET REACTION COORDINATE UP TO THIS POINT = 10.32017 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628815 2.405073 0.732651 2 6 0 -0.413925 1.926738 1.429593 3 6 0 -0.413925 1.926738 -1.429593 4 6 0 0.628815 2.405073 -0.732651 5 1 0 1.500591 2.799421 1.250167 6 1 0 1.500591 2.799421 -1.250167 7 6 0 -1.668507 1.391985 0.780097 8 1 0 -1.853649 0.377666 1.158696 9 1 0 -2.518105 1.982212 1.151487 10 6 0 -1.668507 1.391985 -0.780097 11 1 0 -1.853649 0.377666 -1.158696 12 1 0 -2.518105 1.982212 -1.151487 13 1 0 -0.393225 1.926919 -2.517842 14 1 0 -0.393225 1.926919 2.517842 15 6 0 1.583776 -0.961159 -0.668544 16 1 0 2.321289 -0.578375 -1.360606 17 6 0 1.583776 -0.961159 0.668544 18 1 0 2.321289 -0.578375 1.360606 19 6 0 0.323688 -1.600174 1.132755 20 6 0 0.323688 -1.600174 -1.132755 21 8 0 -0.079746 -1.796893 -2.244645 22 8 0 -0.079746 -1.796893 2.244645 23 8 0 -0.402647 -1.971522 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342326 0.000000 3 C 2.447736 2.859186 0.000000 4 C 1.465302 2.447736 1.342326 0.000000 5 H 1.087809 2.111668 3.407061 2.201607 0.000000 6 H 2.201607 3.407061 2.111668 1.087809 2.500334 7 C 2.511232 1.510557 2.596665 2.931287 3.499290 8 H 3.233345 2.132091 3.342404 3.721585 4.138138 9 H 3.202709 2.123204 3.330560 3.692140 4.102132 10 C 2.931287 2.596665 1.510557 2.511232 4.018213 11 H 3.721585 3.342404 2.132091 3.233345 4.787321 12 H 3.692140 3.330560 2.123204 3.202709 4.752441 13 H 3.440770 3.947489 1.088445 2.111895 4.306470 14 H 2.111895 1.088445 3.947489 3.440770 2.440245 15 C 3.769192 4.090591 3.593042 3.499653 4.222598 16 H 4.018351 4.641357 3.709682 3.487084 4.347319 17 C 3.499653 3.593042 4.090591 3.769192 3.806201 18 H 3.487084 3.709682 4.641357 4.018351 3.477822 19 C 4.036730 3.615425 4.421404 4.428865 4.555801 20 C 4.428865 4.421404 3.615425 4.036730 5.140025 21 O 5.198352 5.241863 3.826410 4.521582 5.986424 22 O 4.521582 3.826410 5.241863 5.198352 4.961104 23 O 4.555795 4.152143 4.152143 4.555795 5.286505 6 7 8 9 10 6 H 0.000000 7 C 4.018213 0.000000 8 H 4.787321 1.098388 0.000000 9 H 4.752441 1.099143 1.736698 0.000000 10 C 3.499290 1.560195 2.195914 2.191165 0.000000 11 H 4.138138 2.195914 2.317391 2.890158 1.098388 12 H 4.102132 2.191165 2.890158 2.302975 1.099143 13 H 2.440245 3.576157 4.248523 4.240537 2.220868 14 H 4.306470 2.220868 2.525926 2.526875 3.576157 15 C 3.806201 4.267692 4.116691 5.366691 4.015853 16 H 3.477822 4.937955 4.969004 6.023865 4.487514 17 C 4.222598 4.015853 3.721370 5.071695 4.267692 18 H 4.347319 4.487514 4.287760 5.479057 4.937955 19 C 5.140025 3.611956 2.941653 4.572705 4.071960 20 C 4.555801 4.071960 3.728726 5.111462 3.611956 21 O 4.961104 4.673561 4.411141 5.635685 3.852013 22 O 5.986424 3.852013 3.009107 4.628415 4.673561 23 O 5.286505 3.677517 2.994439 4.629589 3.677517 11 12 13 14 15 11 H 0.000000 12 H 1.736698 0.000000 13 H 2.525926 2.526875 0.000000 14 H 4.248523 4.240537 5.035683 0.000000 15 C 3.721370 5.071695 3.958462 4.733136 0.000000 16 H 4.287760 5.479057 3.870953 5.356065 1.081387 17 C 4.116691 5.366691 4.733136 3.958462 1.337088 18 H 4.969004 6.023865 5.356065 3.870953 2.192692 19 C 3.728726 5.111462 5.126520 3.856529 2.289288 20 C 2.941653 4.572705 3.856529 5.126520 1.487163 21 O 3.009107 4.628415 3.746956 6.053621 2.439232 22 O 4.411141 5.635685 6.053621 3.746956 3.457228 23 O 2.994439 4.629589 4.640846 4.640846 2.326728 16 17 18 19 20 16 H 0.000000 17 C 2.192692 0.000000 18 H 2.721212 1.081387 0.000000 19 C 3.354300 1.487163 2.255304 0.000000 20 C 2.255304 2.289288 3.354300 2.265510 0.000000 21 O 2.833951 3.457228 4.499732 3.407093 1.199065 22 O 4.499732 2.439232 2.833951 1.199065 3.407093 23 O 3.348423 2.326728 3.348423 1.395921 1.395921 21 22 23 21 O 0.000000 22 O 4.489290 0.000000 23 O 2.274465 2.274465 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0747973 0.6857093 0.5773374 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 770.7974506883 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= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000232 -0.000098 0.000000 Rot= 1.000000 0.000000 0.000000 0.000069 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.708884596 A.U. after 10 cycles NFock= 10 Conv=0.76D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-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= 3.26D-02 7.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.01D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-10 2.89D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D-13 7.38D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 393 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 -0.000094979 -0.000086512 0.000012006 2 6 -0.000146337 0.000102622 -0.000010084 3 6 -0.000146337 0.000102622 0.000010084 4 6 -0.000094979 -0.000086512 -0.000012006 5 1 -0.000010902 -0.000021217 -0.000002480 6 1 -0.000010902 -0.000021217 0.000002480 7 6 -0.000214546 0.000231393 0.000002666 8 1 -0.000025614 0.000025153 -0.000000846 9 1 -0.000009948 0.000023571 -0.000000258 10 6 -0.000214546 0.000231393 -0.000002666 11 1 -0.000025614 0.000025153 0.000000846 12 1 -0.000009948 0.000023571 0.000000258 13 1 -0.000013440 0.000009386 0.000000204 14 1 -0.000013440 0.000009386 -0.000000204 15 6 0.000271438 -0.000413052 -0.000020867 16 1 0.000007458 -0.000067179 0.000016271 17 6 0.000271438 -0.000413052 0.000020867 18 1 0.000007458 -0.000067179 -0.000016271 19 6 0.000115469 -0.000030852 0.000007470 20 6 0.000115469 -0.000030852 -0.000007470 21 8 0.000094115 0.000088447 0.000017412 22 8 0.000094115 0.000088447 -0.000017412 23 8 0.000054568 0.000276482 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413052 RMS 0.000116924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 125 Maximum DWI gradient std dev = 0.029544970 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27884 NET REACTION COORDINATE UP TO THIS POINT = 10.59901 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625375 2.401338 0.732721 2 6 0 -0.420583 1.930272 1.429643 3 6 0 -0.420583 1.930272 -1.429643 4 6 0 0.625375 2.401338 -0.732721 5 1 0 1.499384 2.790756 1.250203 6 1 0 1.499384 2.790756 -1.250203 7 6 0 -1.677555 1.401205 0.780104 8 1 0 -1.866183 0.387303 1.158258 9 1 0 -2.524868 1.994548 1.151742 10 6 0 -1.677555 1.401205 -0.780104 11 1 0 -1.866183 0.387303 -1.158258 12 1 0 -2.524868 1.994548 -1.151742 13 1 0 -0.400205 1.931094 -2.517898 14 1 0 -0.400205 1.931094 2.517898 15 6 0 1.596191 -0.977997 -0.668503 16 1 0 2.338478 -0.604482 -1.360615 17 6 0 1.596191 -0.977997 0.668503 18 1 0 2.338478 -0.604482 1.360615 19 6 0 0.328103 -1.601309 1.132762 20 6 0 0.328103 -1.601309 -1.132762 21 8 0 -0.077231 -1.793807 -2.244655 22 8 0 -0.077231 -1.793807 2.244655 23 8 0 -0.402904 -1.963174 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342249 0.000000 3 C 2.447806 2.859287 0.000000 4 C 1.465443 2.447806 1.342249 0.000000 5 H 1.087808 2.111613 3.407093 2.201710 0.000000 6 H 2.201710 3.407093 2.111613 1.087808 2.500405 7 C 2.511175 1.510560 2.596704 2.931279 3.499256 8 H 3.231916 2.131704 3.341818 3.720215 4.136675 9 H 3.203918 2.123528 3.331020 3.693334 4.103443 10 C 2.931279 2.596704 1.510560 2.511175 4.018201 11 H 3.720215 3.341818 2.131704 3.231916 4.785845 12 H 3.693334 3.331020 2.123528 3.203918 4.753724 13 H 3.440853 3.947594 1.088446 2.111824 4.306512 14 H 2.111824 1.088446 3.947594 3.440853 2.440186 15 C 3.784946 4.114319 3.620047 3.516605 4.230165 16 H 4.043728 4.671503 3.747288 3.516238 4.364412 17 C 3.516605 3.620047 4.114319 3.784946 3.814609 18 H 3.516238 3.747288 4.671503 4.043728 3.499130 19 C 4.033558 3.622255 4.427021 4.426012 4.547079 20 C 4.426012 4.427021 3.622255 4.033558 5.132315 21 O 5.192077 5.242816 3.827649 4.514293 5.976451 22 O 4.514293 3.827649 5.242816 5.192077 4.949027 23 O 4.543480 4.147664 4.147664 4.543480 5.270822 6 7 8 9 10 6 H 0.000000 7 C 4.018201 0.000000 8 H 4.785845 1.098443 0.000000 9 H 4.753724 1.099141 1.736992 0.000000 10 C 3.499256 1.560208 2.195638 2.191352 0.000000 11 H 4.136675 2.195638 2.316516 2.890191 1.098443 12 H 4.103443 2.191352 2.890191 2.303485 1.099141 13 H 2.440186 3.576203 4.248118 4.240812 2.220886 14 H 4.306512 2.220886 2.526065 2.526777 3.576203 15 C 3.814609 4.298427 4.145978 5.397447 4.048514 16 H 3.499130 4.973327 5.000753 6.059623 4.526400 17 C 4.230165 4.048514 3.753923 5.104181 4.298427 18 H 4.364412 4.526400 4.324785 5.518217 4.973327 19 C 5.132315 3.627963 2.961439 4.590205 4.086173 20 C 4.547079 4.086173 3.744094 5.127240 3.627963 21 O 4.949027 4.681699 4.420114 5.646067 3.861871 22 O 5.976451 3.861871 3.022887 4.640799 4.681699 23 O 5.270822 3.681351 3.001249 4.636033 3.681351 11 12 13 14 15 11 H 0.000000 12 H 1.736992 0.000000 13 H 2.526065 2.526777 0.000000 14 H 4.248118 4.240812 5.035797 0.000000 15 C 3.753923 5.104181 3.983550 4.754109 0.000000 16 H 4.324785 5.518217 3.907536 5.382601 1.081445 17 C 4.145978 5.397447 4.754109 3.983550 1.337005 18 H 5.000753 6.059623 5.382601 3.907536 2.192674 19 C 3.744094 5.127240 5.131825 3.863535 2.289349 20 C 2.961439 4.590205 3.863535 5.131825 1.487314 21 O 3.022887 4.640799 3.748848 6.054842 2.439292 22 O 4.420114 5.646067 6.054842 3.748848 3.457221 23 O 3.001249 4.636033 4.637364 4.637364 2.326768 16 17 18 19 20 16 H 0.000000 17 C 2.192674 0.000000 18 H 2.721229 1.081445 0.000000 19 C 3.354430 1.487314 2.255480 0.000000 20 C 2.255480 2.289349 3.354430 2.265524 0.000000 21 O 2.834020 3.457221 4.499791 3.407096 1.199024 22 O 4.499791 2.439292 2.834020 1.199024 3.407096 23 O 3.348506 2.326768 3.348506 1.395875 1.395875 21 22 23 21 O 0.000000 22 O 4.489311 0.000000 23 O 2.274473 2.274473 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0727383 0.6831992 0.5761403 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 770.1319220615 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= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000219 -0.000173 0.000000 Rot= 1.000000 0.000000 0.000000 0.000055 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.708962904 A.U. after 10 cycles NFock= 10 Conv=0.77D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.33D-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= 3.29D-02 7.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.07D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-10 2.89D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.83D-13 7.39D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 393 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 -0.000088451 -0.000092326 0.000011077 2 6 -0.000129873 0.000073052 -0.000009594 3 6 -0.000129873 0.000073052 0.000009594 4 6 -0.000088451 -0.000092326 -0.000011077 5 1 -0.000010726 -0.000020473 -0.000002432 6 1 -0.000010726 -0.000020473 0.000002431 7 6 -0.000191959 0.000189983 0.000002740 8 1 -0.000023060 0.000022099 -0.000001044 9 1 -0.000008276 0.000019536 -0.000000400 10 6 -0.000191959 0.000189983 -0.000002740 11 1 -0.000023060 0.000022099 0.000001044 12 1 -0.000008276 0.000019536 0.000000400 13 1 -0.000012099 0.000006784 0.000000137 14 1 -0.000012099 0.000006784 -0.000000137 15 6 0.000243919 -0.000379402 -0.000022702 16 1 0.000001499 -0.000064705 0.000017912 17 6 0.000243919 -0.000379402 0.000022702 18 1 0.000001499 -0.000064705 -0.000017912 19 6 0.000105803 -0.000011756 0.000008718 20 6 0.000105803 -0.000011756 -0.000008718 21 8 0.000084515 0.000110252 0.000019650 22 8 0.000084515 0.000110252 -0.000019650 23 8 0.000057416 0.000293909 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379402 RMS 0.000107450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 127 Maximum DWI gradient std dev = 0.035470417 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27881 NET REACTION COORDINATE UP TO THIS POINT = 10.87782 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621891 2.396964 0.732786 2 6 0 -0.427099 1.932859 1.429687 3 6 0 -0.427099 1.932859 -1.429687 4 6 0 0.621891 2.396964 -0.732786 5 1 0 1.498049 2.781562 1.250235 6 1 0 1.498049 2.781562 -1.250235 7 6 0 -1.686410 1.409423 0.780109 8 1 0 -1.878579 0.395989 1.157862 9 1 0 -2.531410 2.005920 1.151965 10 6 0 -1.686410 1.409423 -0.780109 11 1 0 -1.878579 0.395989 -1.157862 12 1 0 -2.531410 2.005920 -1.151965 13 1 0 -0.406977 1.934201 -2.517947 14 1 0 -0.406977 1.934201 2.517947 15 6 0 1.608652 -0.994859 -0.668465 16 1 0 2.355819 -0.631144 -1.360630 17 6 0 1.608652 -0.994859 0.668465 18 1 0 2.355819 -0.631144 1.360630 19 6 0 0.332436 -1.601668 1.132768 20 6 0 0.332436 -1.601668 -1.132768 21 8 0 -0.074862 -1.789724 -2.244662 22 8 0 -0.074862 -1.789724 2.244662 23 8 0 -0.403326 -1.953550 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342179 0.000000 3 C 2.447869 2.859374 0.000000 4 C 1.465571 2.447869 1.342179 0.000000 5 H 1.087806 2.111562 3.407121 2.201803 0.000000 6 H 2.201803 3.407121 2.111562 1.087806 2.500470 7 C 2.511121 1.510563 2.596738 2.931270 3.499223 8 H 3.230625 2.131349 3.341283 3.718978 4.135348 9 H 3.204986 2.123815 3.331424 3.694388 4.104609 10 C 2.931270 2.596738 1.510563 2.511121 4.018189 11 H 3.718978 3.341283 2.131349 3.230625 4.784506 12 H 3.694388 3.331424 2.123815 3.204986 4.754863 13 H 3.440927 3.947685 1.088447 2.111757 4.306546 14 H 2.111757 1.088447 3.947685 3.440927 2.440130 15 C 3.800219 4.137397 3.646268 3.533029 4.237334 16 H 4.069193 4.701554 3.784642 3.545439 4.381660 17 C 3.533029 3.646268 4.137397 3.800219 3.822570 18 H 3.545439 3.784642 4.701554 4.069193 3.520585 19 C 4.028998 3.627386 4.431247 4.421893 4.537087 20 C 4.421893 4.431247 3.627386 4.028998 5.123482 21 O 5.184498 5.242379 3.826994 4.505507 5.965317 22 O 4.505507 3.826994 5.242379 5.184498 4.935544 23 O 4.529351 4.141104 4.141104 4.529351 5.253533 6 7 8 9 10 6 H 0.000000 7 C 4.018189 0.000000 8 H 4.784506 1.098488 0.000000 9 H 4.754863 1.099140 1.737268 0.000000 10 C 3.499223 1.560218 2.195384 2.191516 0.000000 11 H 4.135348 2.195384 2.315724 2.890219 1.098488 12 H 4.104609 2.191516 2.890219 2.303929 1.099140 13 H 2.440130 3.576243 4.247738 4.241062 2.220906 14 H 4.306546 2.220906 2.526171 2.526711 3.576243 15 C 3.822570 4.328553 4.175010 5.427591 4.080499 16 H 3.520585 5.008622 5.032686 6.095264 4.565144 17 C 4.237334 4.080499 3.786125 5.136006 4.328553 18 H 4.381660 4.565144 4.361908 5.557216 5.008622 19 C 5.123482 3.642359 2.979907 4.606156 4.098965 20 C 4.537087 4.098965 3.758485 5.141625 3.642359 21 O 4.935544 4.688377 4.428082 5.654964 3.869955 22 O 5.965317 3.869955 3.035107 4.651401 4.688377 23 O 5.253533 3.682997 3.006219 4.640384 3.682997 11 12 13 14 15 11 H 0.000000 12 H 1.737268 0.000000 13 H 2.526171 2.526711 0.000000 14 H 4.247738 4.241062 5.035894 0.000000 15 C 3.786125 5.136006 4.007834 4.774450 0.000000 16 H 4.361908 5.557216 3.943783 5.409011 1.081498 17 C 4.175010 5.427591 4.774450 4.007834 1.336930 18 H 5.032686 6.095264 5.409011 3.943783 2.192664 19 C 3.758485 5.141625 5.135837 3.868827 2.289408 20 C 2.979907 4.606156 3.868827 5.135837 1.487455 21 O 3.035107 4.651401 3.748681 6.054781 2.439350 22 O 4.428082 5.654964 6.054781 3.748681 3.457216 23 O 3.006219 4.640384 4.631920 4.631920 2.326799 16 17 18 19 20 16 H 0.000000 17 C 2.192664 0.000000 18 H 2.721260 1.081498 0.000000 19 C 3.354554 1.487455 2.255641 0.000000 20 C 2.255641 2.289408 3.354554 2.265537 0.000000 21 O 2.834083 3.457216 4.499850 3.407095 1.198985 22 O 4.499850 2.439350 2.834083 1.198985 3.407095 23 O 3.348575 2.326799 3.348575 1.395826 1.395826 21 22 23 21 O 0.000000 22 O 4.489325 0.000000 23 O 2.274475 2.274475 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0707898 0.6811459 0.5752330 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 769.5642675783 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= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000205 -0.000254 0.000000 Rot= 1.000000 0.000000 0.000000 0.000044 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.709034544 A.U. after 10 cycles NFock= 10 Conv=0.82D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.34D-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= 3.32D-02 7.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.13D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.04D-10 2.89D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.89D-13 7.36D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.19D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 393 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 -0.000081606 -0.000098312 0.000010116 2 6 -0.000115321 0.000047087 -0.000009069 3 6 -0.000115321 0.000047087 0.000009069 4 6 -0.000081606 -0.000098312 -0.000010116 5 1 -0.000010307 -0.000019778 -0.000002342 6 1 -0.000010307 -0.000019778 0.000002342 7 6 -0.000172243 0.000154147 0.000002897 8 1 -0.000020124 0.000019227 -0.000001434 9 1 -0.000006835 0.000016038 -0.000000507 10 6 -0.000172243 0.000154147 -0.000002897 11 1 -0.000020124 0.000019227 0.000001434 12 1 -0.000006835 0.000016038 0.000000507 13 1 -0.000010955 0.000004577 0.000000071 14 1 -0.000010955 0.000004577 -0.000000071 15 6 0.000218481 -0.000350348 -0.000024722 16 1 -0.000004106 -0.000062539 0.000019535 17 6 0.000218481 -0.000350348 0.000024722 18 1 -0.000004106 -0.000062539 -0.000019535 19 6 0.000096840 0.000005033 0.000010086 20 6 0.000096840 0.000005033 -0.000010086 21 8 0.000076010 0.000129596 0.000021800 22 8 0.000076010 0.000129596 -0.000021800 23 8 0.000060329 0.000310543 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350348 RMS 0.000100026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.041815946 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27879 NET REACTION COORDINATE UP TO THIS POINT = 11.15662 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618444 2.391900 0.732844 2 6 0 -0.433403 1.934462 1.429725 3 6 0 -0.433403 1.934462 -1.429725 4 6 0 0.618444 2.391900 -0.732844 5 1 0 1.496665 2.771801 1.250263 6 1 0 1.496665 2.771801 -1.250263 7 6 0 -1.694993 1.416581 0.780112 8 1 0 -1.890699 0.403649 1.157489 9 1 0 -2.537674 2.016228 1.152165 10 6 0 -1.694993 1.416581 -0.780112 11 1 0 -1.890699 0.403649 -1.157489 12 1 0 -2.537674 2.016228 -1.152165 13 1 0 -0.413488 1.936234 -2.517988 14 1 0 -0.413488 1.936234 2.517988 15 6 0 1.621038 -1.011652 -0.668432 16 1 0 2.373148 -0.658226 -1.360650 17 6 0 1.621038 -1.011652 0.668432 18 1 0 2.373148 -0.658226 1.360650 19 6 0 0.336630 -1.601217 1.132775 20 6 0 0.336630 -1.601217 -1.132775 21 8 0 -0.072673 -1.784636 -2.244668 22 8 0 -0.072673 -1.784636 2.244668 23 8 0 -0.403945 -1.942630 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342116 0.000000 3 C 2.447925 2.859450 0.000000 4 C 1.465687 2.447925 1.342116 0.000000 5 H 1.087805 2.111517 3.407144 2.201887 0.000000 6 H 2.201887 3.407144 2.111517 1.087805 2.500526 7 C 2.511070 1.510565 2.596766 2.931259 3.499192 8 H 3.229438 2.131013 3.340776 3.717836 4.134125 9 H 3.205939 2.124072 3.331786 3.695331 4.105655 10 C 2.931259 2.596766 1.510565 2.511070 4.018175 11 H 3.717836 3.340776 2.131013 3.229438 4.783268 12 H 3.695331 3.331786 2.124072 3.205939 4.755885 13 H 3.440992 3.947764 1.088447 2.111695 4.306573 14 H 2.111695 1.088447 3.947764 3.440992 2.440079 15 C 3.814830 4.159636 3.671495 3.548733 4.243980 16 H 4.094505 4.731274 3.821457 3.574408 4.398883 17 C 3.548733 3.671495 4.159636 3.814830 3.829949 18 H 3.574408 3.821457 4.731274 4.094505 3.541961 19 C 4.022977 3.630724 4.434003 4.416439 4.525789 20 C 4.416439 4.434003 3.630724 4.022977 5.113495 21 O 5.175584 5.240513 3.824389 4.495187 5.953023 22 O 4.495187 3.824389 5.240513 5.175584 4.920648 23 O 4.513368 4.132412 4.132412 4.513368 5.234629 6 7 8 9 10 6 H 0.000000 7 C 4.018175 0.000000 8 H 4.783268 1.098520 0.000000 9 H 4.755885 1.099141 1.737531 0.000000 10 C 3.499192 1.560225 2.195139 2.191662 0.000000 11 H 4.134125 2.195139 2.314979 2.890241 1.098520 12 H 4.105655 2.191662 2.890241 2.304331 1.099141 13 H 2.440079 3.576278 4.247365 4.241296 2.220925 14 H 4.306573 2.220925 2.526248 2.526665 3.576278 15 C 3.829949 4.357827 4.203494 5.456877 4.111551 16 H 3.541961 5.043557 5.064484 6.130507 4.603436 17 C 4.243980 4.111551 3.817663 5.166907 4.357827 18 H 4.398883 4.603436 4.398778 5.595743 5.043557 19 C 5.113495 3.654992 2.996847 4.620379 4.110199 20 C 4.525789 4.110199 3.771709 5.154462 3.654992 21 O 4.920648 4.693507 4.434916 5.662267 3.876163 22 O 5.953023 3.876163 3.045614 4.660081 4.693507 23 O 5.234629 3.682347 3.009193 4.642504 3.682347 11 12 13 14 15 11 H 0.000000 12 H 1.737531 0.000000 13 H 2.526248 2.526665 0.000000 14 H 4.247365 4.241296 5.035977 0.000000 15 C 3.817663 5.166907 4.031151 4.794017 0.000000 16 H 4.398778 5.595743 3.979446 5.435108 1.081548 17 C 4.203494 5.456877 4.794017 4.031151 1.336864 18 H 5.064484 6.130507 5.435108 3.979446 2.192659 19 C 3.771709 5.154462 5.138512 3.872344 2.289462 20 C 2.996847 4.620379 3.872344 5.138512 1.487584 21 O 3.045614 4.660081 3.746429 6.053422 2.439401 22 O 4.434916 5.662267 6.053422 3.746429 3.457211 23 O 3.009193 4.642504 4.624494 4.624494 2.326817 16 17 18 19 20 16 H 0.000000 17 C 2.192659 0.000000 18 H 2.721301 1.081548 0.000000 19 C 3.354669 1.487584 2.255785 0.000000 20 C 2.255785 2.289462 3.354669 2.265549 0.000000 21 O 2.834136 3.457211 4.499907 3.407094 1.198949 22 O 4.499907 2.439401 2.834136 1.198949 3.407094 23 O 3.348628 2.326817 3.348628 1.395777 1.395777 21 22 23 21 O 0.000000 22 O 4.489335 0.000000 23 O 2.274475 2.274475 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0689691 0.6795799 0.5746344 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 769.1022165200 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= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000189 -0.000336 0.000000 Rot= 1.000000 0.000000 0.000000 0.000041 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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. DSYEVD-2 returned Info= 23489 IAlg= 4 N= 215 NDim= 215 NE2= 6670386 trying DSYEV. SCF Done: E(RB3LYP) = -612.709100610 A.U. after 10 cycles NFock= 10 Conv=0.90D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.05D-01 1.35D-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= 3.34D-02 7.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.10D-10 2.87D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.95D-13 7.29D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.22D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.000073909 -0.000104379 0.000009363 2 6 -0.000101791 0.000024544 -0.000008658 3 6 -0.000101791 0.000024544 0.000008658 4 6 -0.000073909 -0.000104379 -0.000009363 5 1 -0.000009699 -0.000019177 -0.000002238 6 1 -0.000009699 -0.000019177 0.000002238 7 6 -0.000154176 0.000123235 0.000003085 8 1 -0.000017312 0.000016348 -0.000001621 9 1 -0.000005564 0.000012998 -0.000000567 10 6 -0.000154176 0.000123235 -0.000003085 11 1 -0.000017312 0.000016348 0.000001621 12 1 -0.000005564 0.000012998 0.000000567 13 1 -0.000009866 0.000002704 0.000000012 14 1 -0.000009866 0.000002704 -0.000000012 15 6 0.000194335 -0.000323994 -0.000026687 16 1 -0.000009370 -0.000060353 0.000021104 17 6 0.000194335 -0.000323994 0.000026687 18 1 -0.000009370 -0.000060353 -0.000021104 19 6 0.000087829 0.000020364 0.000011174 20 6 0.000087829 0.000020364 -0.000011174 21 8 0.000067929 0.000145664 0.000023712 22 8 0.000067929 0.000145664 -0.000023712 23 8 0.000063188 0.000324093 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324093 RMS 0.000093960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 35 Maximum DWI gradient std dev = 0.048501212 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27878 NET REACTION COORDINATE UP TO THIS POINT = 11.43540 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615137 2.386100 0.732896 2 6 0 -0.439413 1.935069 1.429757 3 6 0 -0.439413 1.935069 -1.429757 4 6 0 0.615137 2.386100 -0.732896 5 1 0 1.495339 2.761424 1.250287 6 1 0 1.495339 2.761424 -1.250287 7 6 0 -1.703222 1.422659 0.780114 8 1 0 -1.902432 0.410252 1.157132 9 1 0 -2.543589 2.025430 1.152354 10 6 0 -1.703222 1.422659 -0.780114 11 1 0 -1.902432 0.410252 -1.157132 12 1 0 -2.543589 2.025430 -1.152354 13 1 0 -0.419673 1.937203 -2.518023 14 1 0 -0.419673 1.937203 2.518023 15 6 0 1.633213 -1.028277 -0.668403 16 1 0 2.390286 -0.685571 -1.360674 17 6 0 1.633213 -1.028277 0.668403 18 1 0 2.390286 -0.685571 1.360674 19 6 0 0.340618 -1.599939 1.132781 20 6 0 0.340618 -1.599939 -1.132781 21 8 0 -0.070710 -1.778561 -2.244671 22 8 0 -0.070710 -1.778561 2.244671 23 8 0 -0.404785 -1.930442 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342058 0.000000 3 C 2.447973 2.859514 0.000000 4 C 1.465792 2.447973 1.342058 0.000000 5 H 1.087803 2.111477 3.407163 2.201962 0.000000 6 H 2.201962 3.407163 2.111477 1.087803 2.500574 7 C 2.511024 1.510568 2.596788 2.931247 3.499164 8 H 3.228329 2.130684 3.340282 3.716764 4.132981 9 H 3.206802 2.124305 3.332119 3.696187 4.106606 10 C 2.931247 2.596788 1.510568 2.511024 4.018160 11 H 3.716764 3.340282 2.130684 3.228329 4.782104 12 H 3.696187 3.332119 2.124305 3.206802 4.756817 13 H 3.441048 3.947830 1.088447 2.111639 4.306596 14 H 2.111639 1.088447 3.947830 3.441048 2.440033 15 C 3.828588 4.180846 3.695518 3.563511 4.249966 16 H 4.119387 4.760405 3.857425 3.602835 4.415860 17 C 3.563511 3.695518 4.180846 3.828588 3.836591 18 H 3.602835 3.857425 4.760405 4.119387 3.562989 19 C 4.015443 3.632207 4.435238 4.409606 4.513167 20 C 4.409606 4.435238 3.632207 4.015443 5.102341 21 O 5.165336 5.237214 3.819827 4.483331 5.939588 22 O 4.483331 3.819827 5.237214 5.165336 4.904363 23 O 4.495544 4.121600 4.121600 4.495544 5.214144 6 7 8 9 10 6 H 0.000000 7 C 4.018160 0.000000 8 H 4.782104 1.098542 0.000000 9 H 4.756817 1.099141 1.737788 0.000000 10 C 3.499164 1.560228 2.194897 2.191799 0.000000 11 H 4.132981 2.194897 2.314264 2.890261 1.098542 12 H 4.106606 2.191799 2.890261 2.304708 1.099141 13 H 2.440033 3.576306 4.246989 4.241517 2.220942 14 H 4.306596 2.220942 2.526297 2.526629 3.576306 15 C 3.836591 4.386010 4.231161 5.485067 4.141420 16 H 3.562989 5.077836 5.095841 6.165059 4.640958 17 C 4.249966 4.141420 3.848247 5.196634 4.386010 18 H 4.415860 4.640958 4.435052 5.633476 5.077836 19 C 5.102341 3.665755 3.012098 4.632746 4.119776 20 C 4.513167 4.119776 3.783628 5.165636 3.665755 21 O 4.904363 4.697045 4.440537 5.667915 3.880442 22 O 5.939588 3.880442 3.054316 4.666759 4.697045 23 O 5.214144 3.679376 3.010108 4.642341 3.679376 11 12 13 14 15 11 H 0.000000 12 H 1.737788 0.000000 13 H 2.526297 2.526629 0.000000 14 H 4.246989 4.241517 5.036046 0.000000 15 C 3.848247 5.196634 4.053332 4.812663 0.000000 16 H 4.435052 5.633476 4.014258 5.460687 1.081594 17 C 4.231161 5.485067 4.812663 4.053332 1.336807 18 H 5.095841 6.165059 5.460687 4.014258 2.192661 19 C 3.783628 5.165636 5.139824 3.874056 2.289512 20 C 3.012098 4.632746 3.874056 5.139824 1.487698 21 O 3.054316 4.666759 3.742112 6.050780 2.439447 22 O 4.440537 5.667915 6.050780 3.742112 3.457208 23 O 3.010108 4.642341 4.615121 4.615121 2.326822 16 17 18 19 20 16 H 0.000000 17 C 2.192661 0.000000 18 H 2.721347 1.081594 0.000000 19 C 3.354776 1.487698 2.255913 0.000000 20 C 2.255913 2.289512 3.354776 2.265562 0.000000 21 O 2.834181 3.457208 4.499961 3.407093 1.198915 22 O 4.499961 2.439447 2.834181 1.198915 3.407093 23 O 3.348665 2.326822 3.348665 1.395726 1.395726 21 22 23 21 O 0.000000 22 O 4.489343 0.000000 23 O 2.274472 2.274472 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0672923 0.6785221 0.5743573 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 768.7513401571 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= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000172 -0.000418 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.709161976 A.U. after 10 cycles NFock= 10 Conv=0.98D-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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.06D-01 1.36D-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= 3.36D-02 7.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.22D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.16D-10 2.85D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.00D-13 7.20D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.26D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000065509 -0.000110302 0.000008834 2 6 -0.000089249 0.000005214 -0.000008294 3 6 -0.000089249 0.000005214 0.000008294 4 6 -0.000065509 -0.000110302 -0.000008834 5 1 -0.000008969 -0.000018701 -0.000002130 6 1 -0.000008969 -0.000018701 0.000002130 7 6 -0.000137357 0.000096852 0.000003202 8 1 -0.000015231 0.000013699 -0.000001400 9 1 -0.000004418 0.000010398 -0.000000593 10 6 -0.000137358 0.000096852 -0.000003202 11 1 -0.000015231 0.000013699 0.000001400 12 1 -0.000004418 0.000010398 0.000000593 13 1 -0.000008789 0.000001085 -0.000000033 14 1 -0.000008789 0.000001085 0.000000033 15 6 0.000171984 -0.000300442 -0.000028252 16 1 -0.000014147 -0.000058206 0.000022543 17 6 0.000171984 -0.000300442 0.000028252 18 1 -0.000014147 -0.000058206 -0.000022543 19 6 0.000078850 0.000034422 0.000011927 20 6 0.000078850 0.000034422 -0.000011927 21 8 0.000059995 0.000158711 0.000025349 22 8 0.000059995 0.000158711 -0.000025349 23 8 0.000065681 0.000334541 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334541 RMS 0.000089077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 39 Maximum DWI gradient std dev = 0.055244252 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27878 NET REACTION COORDINATE UP TO THIS POINT = 11.71418 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612070 2.379554 0.732943 2 6 0 -0.445046 1.934692 1.429782 3 6 0 -0.445046 1.934692 -1.429782 4 6 0 0.612070 2.379554 -0.732943 5 1 0 1.494175 2.750414 1.250308 6 1 0 1.494175 2.750414 -1.250308 7 6 0 -1.711021 1.427683 0.780114 8 1 0 -1.913713 0.415829 1.156796 9 1 0 -2.549071 2.033565 1.152530 10 6 0 -1.711021 1.427683 -0.780114 11 1 0 -1.913713 0.415829 -1.156796 12 1 0 -2.549071 2.033565 -1.152530 13 1 0 -0.425452 1.937134 -2.518050 14 1 0 -0.425452 1.937134 2.518050 15 6 0 1.645043 -1.044645 -0.668380 16 1 0 2.407055 -0.713023 -1.360696 17 6 0 1.645043 -1.044645 0.668380 18 1 0 2.407055 -0.713023 1.360696 19 6 0 0.344335 -1.597845 1.132788 20 6 0 0.344335 -1.597845 -1.132788 21 8 0 -0.069021 -1.771552 -2.244672 22 8 0 -0.069021 -1.771552 2.244672 23 8 0 -0.405862 -1.917065 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342007 0.000000 3 C 2.448015 2.859564 0.000000 4 C 1.465885 2.448015 1.342007 0.000000 5 H 1.087802 2.111443 3.407178 2.202028 0.000000 6 H 2.202028 3.407178 2.111443 1.087802 2.500615 7 C 2.510984 1.510569 2.596805 2.931238 3.499141 8 H 3.227297 2.130363 3.339808 3.715765 4.131917 9 H 3.207581 2.124516 3.332422 3.696963 4.107466 10 C 2.931238 2.596805 1.510569 2.510984 4.018149 11 H 3.715765 3.339808 2.130363 3.227297 4.781019 12 H 3.696963 3.332422 2.124516 3.207581 4.757662 13 H 3.441096 3.947882 1.088447 2.111587 4.306613 14 H 2.111587 1.088447 3.947882 3.441096 2.439993 15 C 3.841338 4.200857 3.718152 3.577197 4.255184 16 H 4.143589 4.788699 3.892254 3.630438 4.432391 17 C 3.577197 3.718152 4.200857 3.841338 3.842379 18 H 3.630438 3.892254 4.788699 4.143589 3.583425 19 C 4.006403 3.631824 4.434941 4.401402 4.499255 20 C 4.401402 4.434941 3.631824 4.006403 5.090052 21 O 5.153810 5.232519 3.813357 4.470000 5.925086 22 O 4.470000 3.813357 5.232519 5.153810 4.886770 23 O 4.475972 4.108752 4.108752 4.475972 5.192184 6 7 8 9 10 6 H 0.000000 7 C 4.018149 0.000000 8 H 4.781019 1.098554 0.000000 9 H 4.757662 1.099143 1.738036 0.000000 10 C 3.499141 1.560229 2.194666 2.191926 0.000000 11 H 4.131917 2.194666 2.313593 2.890284 1.098554 12 H 4.107466 2.191926 2.890284 2.305061 1.099143 13 H 2.439993 3.576327 4.246620 4.241724 2.220957 14 H 4.306613 2.220957 2.526321 2.526599 3.576327 15 C 3.842379 4.412902 4.257815 5.511958 4.169899 16 H 3.583425 5.111188 5.126510 6.198648 4.677419 17 C 4.255184 4.169899 3.877664 5.224976 4.412902 18 H 4.432391 4.677419 4.470449 5.670120 5.111188 19 C 5.090052 3.674600 3.025597 4.643203 4.127651 20 C 4.499255 4.127651 3.794188 5.175096 3.674600 21 O 4.886770 4.699001 4.444942 5.671909 3.882808 22 O 5.925086 3.882808 3.061209 4.671439 4.699001 23 O 5.192184 3.674147 3.009017 4.639952 3.674147 11 12 13 14 15 11 H 0.000000 12 H 1.738036 0.000000 13 H 2.526321 2.526599 0.000000 14 H 4.246620 4.241724 5.036100 0.000000 15 C 3.877664 5.224976 4.074216 4.830247 0.000000 16 H 4.470449 5.670120 4.047949 5.485535 1.081636 17 C 4.257815 5.511958 4.830247 4.074216 1.336759 18 H 5.126510 6.198648 5.485535 4.047949 2.192666 19 C 3.794188 5.175096 5.139773 3.873964 2.289558 20 C 3.025597 4.643203 3.873964 5.139773 1.487799 21 O 3.061209 4.671439 3.735790 6.046893 2.439489 22 O 4.444942 5.671909 6.046893 3.735790 3.457207 23 O 3.009017 4.639952 4.603890 4.603890 2.326813 16 17 18 19 20 16 H 0.000000 17 C 2.192666 0.000000 18 H 2.721392 1.081636 0.000000 19 C 3.354875 1.487799 2.256028 0.000000 20 C 2.256028 2.289558 3.354875 2.265576 0.000000 21 O 2.834228 3.457207 4.500013 3.407092 1.198884 22 O 4.500013 2.439489 2.834228 1.198884 3.407092 23 O 3.348688 2.326813 3.348688 1.395674 1.395674 21 22 23 21 O 0.000000 22 O 4.489344 0.000000 23 O 2.274464 2.274464 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0657728 0.6779766 0.5744031 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 768.5134401911 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= 1.00D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000156 -0.000496 0.000000 Rot= 1.000000 0.000000 0.000000 0.000069 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.709219610 A.U. after 11 cycles NFock= 11 Conv=0.39D-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. Keep R1 ints in memory in canonical form, NReq=274641718. 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= 2.06D-01 1.37D-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= 3.36D-02 7.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.21D-10 2.81D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.04D-13 7.09D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.32D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000057036 -0.000116207 0.000008442 2 6 -0.000078306 -0.000011091 -0.000007876 3 6 -0.000078306 -0.000011091 0.000007876 4 6 -0.000057035 -0.000116207 -0.000008442 5 1 -0.000008205 -0.000018426 -0.000002030 6 1 -0.000008205 -0.000018426 0.000002030 7 6 -0.000122395 0.000075074 0.000003182 8 1 -0.000013818 0.000011565 -0.000001005 9 1 -0.000003361 0.000008285 -0.000000616 10 6 -0.000122395 0.000075074 -0.000003182 11 1 -0.000013818 0.000011565 0.000001005 12 1 -0.000003361 0.000008285 0.000000616 13 1 -0.000007767 -0.000000339 -0.000000056 14 1 -0.000007767 -0.000000339 0.000000056 15 6 0.000152347 -0.000280711 -0.000029153 16 1 -0.000018312 -0.000056315 0.000023791 17 6 0.000152347 -0.000280711 0.000029153 18 1 -0.000018312 -0.000056315 -0.000023791 19 6 0.000070766 0.000046779 0.000012754 20 6 0.000070766 0.000046779 -0.000012754 21 8 0.000052422 0.000169744 0.000026736 22 8 0.000052422 0.000169744 -0.000026736 23 8 0.000067326 0.000343283 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343283 RMS 0.000085534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 47 Maximum DWI gradient std dev = 0.061543757 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27878 NET REACTION COORDINATE UP TO THIS POINT = 11.99296 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609319 2.372299 0.732985 2 6 0 -0.450242 1.933392 1.429801 3 6 0 -0.450242 1.933392 -1.429801 4 6 0 0.609319 2.372299 -0.732985 5 1 0 1.493259 2.738795 1.250327 6 1 0 1.493259 2.738795 -1.250327 7 6 0 -1.718341 1.431739 0.780115 8 1 0 -1.924522 0.420471 1.156492 9 1 0 -2.554058 2.040740 1.152692 10 6 0 -1.718341 1.431739 -0.780115 11 1 0 -1.924522 0.420471 -1.156492 12 1 0 -2.554058 2.040740 -1.152692 13 1 0 -0.430771 1.936089 -2.518071 14 1 0 -0.430771 1.936089 2.518071 15 6 0 1.656414 -1.060693 -0.668360 16 1 0 2.423296 -0.740444 -1.360714 17 6 0 1.656414 -1.060693 0.668360 18 1 0 2.423296 -0.740444 1.360714 19 6 0 0.347737 -1.594991 1.132796 20 6 0 0.347737 -1.594991 -1.132796 21 8 0 -0.067632 -1.763709 -2.244669 22 8 0 -0.067632 -1.763709 2.244669 23 8 0 -0.407168 -1.902640 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341962 0.000000 3 C 2.448051 2.859602 0.000000 4 C 1.465970 2.448051 1.341962 0.000000 5 H 1.087801 2.111416 3.407191 2.202088 0.000000 6 H 2.202088 3.407191 2.111416 1.087801 2.500653 7 C 2.510951 1.510570 2.596817 2.931232 3.499123 8 H 3.226351 2.130054 3.339363 3.714849 4.130939 9 H 3.208277 2.124702 3.332692 3.697657 4.108234 10 C 2.931232 2.596817 1.510570 2.510951 4.018141 11 H 3.714849 3.339363 2.130054 3.226351 4.780024 12 H 3.697657 3.332692 2.124702 3.208277 4.758419 13 H 3.441138 3.947921 1.088447 2.111539 4.306628 14 H 2.111539 1.088447 3.947921 3.441138 2.439959 15 C 3.853001 4.219577 3.739297 3.589711 4.259588 16 H 4.166924 4.815973 3.925735 3.657011 4.448326 17 C 3.589711 3.739297 4.219577 3.853001 3.847261 18 H 3.657011 3.925735 4.815973 4.166924 3.603090 19 C 3.995956 3.629666 4.433189 4.391919 4.484165 20 C 4.391919 4.433189 3.629666 3.995956 5.076731 21 O 5.141132 5.226536 3.805122 4.455335 5.909645 22 O 4.455335 3.805122 5.226536 5.141132 4.868022 23 O 4.454842 4.094060 4.094060 4.454842 5.168932 6 7 8 9 10 6 H 0.000000 7 C 4.018141 0.000000 8 H 4.780024 1.098560 0.000000 9 H 4.758419 1.099145 1.738275 0.000000 10 C 3.499123 1.560229 2.194452 2.192042 0.000000 11 H 4.130939 2.194452 2.312985 2.890315 1.098560 12 H 4.108234 2.192042 2.890315 2.305384 1.099145 13 H 2.439959 3.576343 4.246270 4.241910 2.220968 14 H 4.306628 2.220968 2.526319 2.526571 3.576343 15 C 3.847261 4.438386 4.283345 5.537436 4.196866 16 H 3.603090 5.143412 5.156314 6.231071 4.712603 17 C 4.259588 4.196866 3.905794 5.251814 4.438386 18 H 4.448326 4.712603 4.504770 5.705463 5.143412 19 C 5.076731 3.681597 3.037402 4.651812 4.133885 20 C 4.484165 4.133885 3.803431 5.182896 3.681597 21 O 4.868022 4.699473 4.448211 5.674346 3.883381 22 O 5.909645 3.883381 3.066400 4.674244 4.699473 23 O 5.168932 3.666857 3.006107 4.635524 3.666857 11 12 13 14 15 11 H 0.000000 12 H 1.738275 0.000000 13 H 2.526319 2.526571 0.000000 14 H 4.246270 4.241910 5.036142 0.000000 15 C 3.905794 5.251814 4.093712 4.846689 0.000000 16 H 4.504770 5.705463 4.080319 5.509492 1.081675 17 C 4.283345 5.537436 4.846689 4.093712 1.336720 18 H 5.156314 6.231071 5.509492 4.080319 2.192671 19 C 3.803431 5.182896 5.138427 3.872156 2.289601 20 C 3.037402 4.651812 3.872156 5.138427 1.487889 21 O 3.066400 4.674244 3.727617 6.041859 2.439532 22 O 4.448211 5.674346 6.041859 3.727617 3.457210 23 O 3.006107 4.635524 4.590978 4.590978 2.326790 16 17 18 19 20 16 H 0.000000 17 C 2.192671 0.000000 18 H 2.721428 1.081675 0.000000 19 C 3.354965 1.487889 2.256135 0.000000 20 C 2.256135 2.289601 3.354965 2.265591 0.000000 21 O 2.834284 3.457210 4.500064 3.407090 1.198857 22 O 4.500064 2.439532 2.834284 1.198857 3.407090 23 O 3.348697 2.326790 3.348697 1.395620 1.395620 21 22 23 21 O 0.000000 22 O 4.489337 0.000000 23 O 2.274450 2.274450 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0644198 0.6779191 0.5747532 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 768.3841744864 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= 1.00D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000141 -0.000566 0.000000 Rot= 1.000000 0.000000 0.000000 0.000100 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.709274582 A.U. after 11 cycles NFock= 11 Conv=0.43D-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. Keep R1 ints in memory in canonical form, NReq=274641718. 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= 2.06D-01 1.37D-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= 3.36D-02 7.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.26D-10 2.77D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-13 6.96D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.38D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000049333 -0.000122233 0.000008124 2 6 -0.000069272 -0.000024571 -0.000007434 3 6 -0.000069272 -0.000024571 0.000007434 4 6 -0.000049333 -0.000122233 -0.000008124 5 1 -0.000007456 -0.000018374 -0.000001929 6 1 -0.000007456 -0.000018374 0.000001929 7 6 -0.000109948 0.000057918 0.000003155 8 1 -0.000012715 0.000009927 -0.000000739 9 1 -0.000002412 0.000006642 -0.000000667 10 6 -0.000109948 0.000057918 -0.000003155 11 1 -0.000012715 0.000009927 0.000000739 12 1 -0.000002412 0.000006642 0.000000667 13 1 -0.000006877 -0.000001601 -0.000000042 14 1 -0.000006877 -0.000001601 0.000000042 15 6 0.000136105 -0.000265055 -0.000029733 16 1 -0.000021674 -0.000054700 0.000024716 17 6 0.000136105 -0.000265055 0.000029733 18 1 -0.000021674 -0.000054700 -0.000024716 19 6 0.000063795 0.000057048 0.000013350 20 6 0.000063795 0.000057048 -0.000013350 21 8 0.000045675 0.000179520 0.000027578 22 8 0.000045675 0.000179520 -0.000027578 23 8 0.000068223 0.000350954 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350954 RMS 0.000083290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 45 Maximum DWI gradient std dev = 0.066439406 at pt 379 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27881 NET REACTION COORDINATE UP TO THIS POINT = 12.27177 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606908 2.364409 0.733023 2 6 0 -0.454996 1.931281 1.429815 3 6 0 -0.454996 1.931281 -1.429815 4 6 0 0.606908 2.364409 -0.733023 5 1 0 1.492624 2.726619 1.250344 6 1 0 1.492624 2.726619 -1.250344 7 6 0 -1.725183 1.434960 0.780114 8 1 0 -1.934877 0.424313 1.156220 9 1 0 -2.558543 2.047097 1.152838 10 6 0 -1.725183 1.434960 -0.780114 11 1 0 -1.934877 0.424313 -1.156221 12 1 0 -2.558543 2.047097 -1.152838 13 1 0 -0.435625 1.934185 -2.518086 14 1 0 -0.435625 1.934185 2.518086 15 6 0 1.667260 -1.076390 -0.668344 16 1 0 2.438899 -0.767718 -1.360726 17 6 0 1.667260 -1.076390 0.668344 18 1 0 2.438899 -0.767718 1.360726 19 6 0 0.350821 -1.591477 1.132805 20 6 0 0.350821 -1.591477 -1.132805 21 8 0 -0.066532 -1.755157 -2.244661 22 8 0 -0.066532 -1.755157 2.244661 23 8 0 -0.408658 -1.887363 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341923 0.000000 3 C 2.448082 2.859629 0.000000 4 C 1.466047 2.448082 1.341923 0.000000 5 H 1.087801 2.111397 3.407204 2.202144 0.000000 6 H 2.202144 3.407204 2.111397 1.087801 2.500688 7 C 2.510924 1.510569 2.596824 2.931229 3.499111 8 H 3.225483 2.129754 3.338948 3.714012 4.130041 9 H 3.208896 2.124862 3.332930 3.698276 4.108919 10 C 2.931229 2.596824 1.510569 2.510924 4.018137 11 H 3.714012 3.338948 2.129754 3.225483 4.779114 12 H 3.698276 3.332930 2.124862 3.208896 4.759096 13 H 3.441174 3.947949 1.088447 2.111496 4.306642 14 H 2.111496 1.088447 3.947949 3.441174 2.439932 15 C 3.863583 4.237018 3.758975 3.601060 4.263184 16 H 4.189296 4.842142 3.957777 3.682448 4.463577 17 C 3.601060 3.758975 4.237018 3.863583 3.851247 18 H 3.682448 3.957777 4.842142 4.189296 3.621880 19 C 3.984274 3.625931 4.430145 4.381316 4.468052 20 C 4.381316 4.430145 3.625931 3.984274 5.062516 21 O 5.127470 5.219435 3.795352 4.439526 5.893415 22 O 4.439526 3.795352 5.219435 5.127470 4.848293 23 O 4.432410 4.077813 4.077813 4.432410 5.144615 6 7 8 9 10 6 H 0.000000 7 C 4.018137 0.000000 8 H 4.779114 1.098560 0.000000 9 H 4.759096 1.099147 1.738504 0.000000 10 C 3.499111 1.560228 2.194258 2.192147 0.000000 11 H 4.130041 2.194258 2.312441 2.890353 1.098560 12 H 4.108919 2.192147 2.890353 2.305677 1.099147 13 H 2.439932 3.576354 4.245938 4.242077 2.220975 14 H 4.306642 2.220975 2.526291 2.526545 3.576354 15 C 3.851247 4.462463 4.307731 5.561501 4.222327 16 H 3.621880 5.174414 5.185159 6.262238 4.746417 17 C 4.263184 4.222327 3.932624 5.277151 4.462463 18 H 4.463577 4.746417 4.537916 5.739410 5.174414 19 C 5.062516 3.686937 3.047683 4.658757 4.138643 20 C 4.468052 4.138643 3.811491 5.189199 3.686937 21 O 4.848293 4.698642 4.450483 5.675408 3.882379 22 O 5.893415 3.882379 3.070099 4.675396 4.698642 23 O 5.144615 3.657820 3.001673 4.629365 3.657820 11 12 13 14 15 11 H 0.000000 12 H 1.738504 0.000000 13 H 2.526291 2.526545 0.000000 14 H 4.245938 4.242077 5.036171 0.000000 15 C 3.932624 5.277151 4.111841 4.861998 0.000000 16 H 4.537916 5.739410 4.111283 5.532481 1.081710 17 C 4.307731 5.561501 4.861998 4.111841 1.336688 18 H 5.185159 6.262238 5.532481 4.111283 2.192676 19 C 3.811491 5.189199 5.135931 3.868823 2.289643 20 C 3.047683 4.658757 3.868823 5.135931 1.487969 21 O 3.070099 4.675396 3.717826 6.035829 2.439577 22 O 4.450483 5.675408 6.035829 3.717826 3.457218 23 O 3.001673 4.629365 4.576648 4.576648 2.326757 16 17 18 19 20 16 H 0.000000 17 C 2.192676 0.000000 18 H 2.721452 1.081710 0.000000 19 C 3.355048 1.487969 2.256235 0.000000 20 C 2.256235 2.289643 3.355048 2.265610 0.000000 21 O 2.834353 3.457218 4.500115 3.407088 1.198832 22 O 4.500115 2.439577 2.834353 1.198832 3.407088 23 O 3.348695 2.326757 3.348695 1.395565 1.395565 21 22 23 21 O 0.000000 22 O 4.489323 0.000000 23 O 2.274430 2.274430 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0632370 0.6782982 0.5753702 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 768.3531702673 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= 9.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000129 -0.000625 0.000000 Rot= 1.000000 0.000000 0.000000 0.000135 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.709327832 A.U. after 11 cycles NFock= 11 Conv=0.47D-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. Keep R1 ints in memory in canonical form, NReq=274641718. 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= 2.06D-01 1.38D-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= 3.36D-02 7.12D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.29D-10 2.72D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.11D-13 6.81D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.42D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -0.000042811 -0.000128150 0.000007875 2 6 -0.000062046 -0.000035560 -0.000007078 3 6 -0.000062046 -0.000035560 0.000007078 4 6 -0.000042811 -0.000128150 -0.000007875 5 1 -0.000006824 -0.000018506 -0.000001848 6 1 -0.000006824 -0.000018506 0.000001848 7 6 -0.000100173 0.000044673 0.000003106 8 1 -0.000011781 0.000008790 -0.000000648 9 1 -0.000001609 0.000005413 -0.000000717 10 6 -0.000100173 0.000044673 -0.000003106 11 1 -0.000011781 0.000008790 0.000000648 12 1 -0.000001609 0.000005413 0.000000717 13 1 -0.000006131 -0.000002685 -0.000000009 14 1 -0.000006131 -0.000002685 0.000000009 15 6 0.000122809 -0.000252956 -0.000029853 16 1 -0.000024262 -0.000053219 0.000025287 17 6 0.000122809 -0.000252956 0.000029853 18 1 -0.000024262 -0.000053219 -0.000025287 19 6 0.000058374 0.000065472 0.000014031 20 6 0.000058374 0.000065472 -0.000014030 21 8 0.000040153 0.000188199 0.000028131 22 8 0.000040153 0.000188199 -0.000028131 23 8 0.000068603 0.000357058 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357058 RMS 0.000082011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 47 Maximum DWI gradient std dev = 0.069664776 at pt 284 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27884 NET REACTION COORDINATE UP TO THIS POINT = 12.55061 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604812 2.355970 0.733059 2 6 0 -0.459352 1.928486 1.429823 3 6 0 -0.459352 1.928486 -1.429823 4 6 0 0.604812 2.355970 -0.733059 5 1 0 1.492258 2.713948 1.250362 6 1 0 1.492258 2.713948 -1.250362 7 6 0 -1.731598 1.437495 0.780113 8 1 0 -1.944838 0.427505 1.155978 9 1 0 -2.562572 2.052792 1.152971 10 6 0 -1.731598 1.437495 -0.780113 11 1 0 -1.944838 0.427505 -1.155978 12 1 0 -2.562572 2.052792 -1.152971 13 1 0 -0.440063 1.931551 -2.518095 14 1 0 -0.440063 1.931551 2.518095 15 6 0 1.677565 -1.091726 -0.668331 16 1 0 2.453811 -0.794755 -1.360731 17 6 0 1.677565 -1.091726 0.668331 18 1 0 2.453811 -0.794755 1.360731 19 6 0 0.353625 -1.587414 1.132816 20 6 0 0.353625 -1.587414 -1.132816 21 8 0 -0.065673 -1.746024 -2.244651 22 8 0 -0.065673 -1.746024 2.244651 23 8 0 -0.410250 -1.871445 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341890 0.000000 3 C 2.448112 2.859647 0.000000 4 C 1.466118 2.448112 1.341890 0.000000 5 H 1.087801 2.111384 3.407217 2.202196 0.000000 6 H 2.202196 3.407217 2.111384 1.087801 2.500723 7 C 2.510901 1.510565 2.596825 2.931229 3.499103 8 H 3.224679 2.129461 3.338560 3.713241 4.129208 9 H 3.209449 2.125002 3.333138 3.698831 4.109533 10 C 2.931229 2.596825 1.510565 2.510901 4.018135 11 H 3.713241 3.338560 2.129461 3.224679 4.778277 12 H 3.698831 3.333138 2.125002 3.209449 4.759704 13 H 3.441206 3.947967 1.088447 2.111457 4.306655 14 H 2.111457 1.088447 3.947967 3.441206 2.439910 15 C 3.873152 4.253275 3.777296 3.611316 4.266014 16 H 4.210680 4.867212 3.988400 3.706729 4.478100 17 C 3.611316 3.777296 4.253275 3.873152 3.854381 18 H 3.706729 3.988400 4.867212 4.210680 3.639747 19 C 3.971547 3.620870 4.426015 4.369768 4.451069 20 C 4.369768 4.426015 3.620870 3.971547 5.047548 21 O 5.112990 5.211408 3.784303 4.422761 5.876531 22 O 4.422761 3.784303 5.211408 5.112990 4.827744 23 O 4.408942 4.060331 4.060331 4.408942 5.119451 6 7 8 9 10 6 H 0.000000 7 C 4.018135 0.000000 8 H 4.778277 1.098556 0.000000 9 H 4.759704 1.099150 1.738724 0.000000 10 C 3.499103 1.560225 2.194083 2.192241 0.000000 11 H 4.129208 2.194083 2.311957 2.890398 1.098556 12 H 4.109533 2.192241 2.890398 2.305942 1.099150 13 H 2.439910 3.576357 4.245624 4.242225 2.220977 14 H 4.306655 2.220977 2.526235 2.526521 3.576357 15 C 3.854381 4.485236 4.331048 5.584255 4.246393 16 H 3.639747 5.204210 5.213047 6.292163 4.778881 17 C 4.266014 4.246393 3.958241 5.301098 4.485236 18 H 4.478100 4.778881 4.569897 5.771983 5.204210 19 C 5.047548 3.690885 3.056693 4.664302 4.142165 20 C 4.451069 4.142165 3.818562 5.194240 3.690885 21 O 4.827744 4.696733 4.451941 5.675328 3.880074 22 O 5.876531 3.880074 3.072573 4.675177 4.696733 23 O 5.119451 3.647413 2.996068 4.621848 3.647413 11 12 13 14 15 11 H 0.000000 12 H 1.738724 0.000000 13 H 2.526235 2.526521 0.000000 14 H 4.245624 4.242225 5.036191 0.000000 15 C 3.958241 5.301098 4.128702 4.876255 0.000000 16 H 4.569897 5.771983 4.140863 5.554507 1.081742 17 C 4.331048 5.584255 4.876255 4.128702 1.336662 18 H 5.213047 6.292163 5.554507 4.140863 2.192679 19 C 3.818562 5.194240 5.132467 3.864202 2.289684 20 C 3.056693 4.664302 3.864202 5.132467 1.488042 21 O 3.072573 4.675177 3.706683 6.028970 2.439625 22 O 4.451941 5.675328 6.028970 3.706683 3.457231 23 O 2.996068 4.621848 4.561192 4.561192 2.326715 16 17 18 19 20 16 H 0.000000 17 C 2.192679 0.000000 18 H 2.721461 1.081742 0.000000 19 C 3.355125 1.488042 2.256332 0.000000 20 C 2.256332 2.289684 3.355125 2.265632 0.000000 21 O 2.834436 3.457231 4.500165 3.407089 1.198810 22 O 4.500165 2.439625 2.834436 1.198810 3.407089 23 O 3.348685 2.326715 3.348685 1.395511 1.395511 21 22 23 21 O 0.000000 22 O 4.489303 0.000000 23 O 2.274406 2.274406 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0622234 0.6790480 0.5762071 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 768.4068041366 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= 9.96D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000119 -0.000672 0.000000 Rot= 1.000000 0.000000 0.000000 0.000166 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.709380008 A.U. after 11 cycles NFock= 11 Conv=0.49D-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. Keep R1 ints in memory in canonical form, NReq=274641718. 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= 2.06D-01 1.39D-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= 3.34D-02 7.11D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.31D-10 2.66D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.13D-13 6.68D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.46D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.000037623 -0.000133643 0.000007685 2 6 -0.000056248 -0.000044430 -0.000006873 3 6 -0.000056248 -0.000044430 0.000006873 4 6 -0.000037623 -0.000133643 -0.000007685 5 1 -0.000006336 -0.000018746 -0.000001788 6 1 -0.000006336 -0.000018746 0.000001788 7 6 -0.000092747 0.000034618 0.000003109 8 1 -0.000011052 0.000008020 -0.000000642 9 1 -0.000000948 0.000004487 -0.000000766 10 6 -0.000092747 0.000034618 -0.000003109 11 1 -0.000011052 0.000008020 0.000000642 12 1 -0.000000948 0.000004487 0.000000766 13 1 -0.000005528 -0.000003598 0.000000037 14 1 -0.000005528 -0.000003598 -0.000000037 15 6 0.000111798 -0.000243125 -0.000029661 16 1 -0.000026133 -0.000051695 0.000025496 17 6 0.000111798 -0.000243125 0.000029661 18 1 -0.000026133 -0.000051695 -0.000025496 19 6 0.000054286 0.000072225 0.000014599 20 6 0.000054286 0.000072225 -0.000014599 21 8 0.000036035 0.000195521 0.000028398 22 8 0.000036035 0.000195521 -0.000028398 23 8 0.000068991 0.000360733 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360733 RMS 0.000081227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 47 Maximum DWI gradient std dev = 0.071313427 at pt 378 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27887 NET REACTION COORDINATE UP TO THIS POINT = 12.82948 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602978 2.347056 0.733093 2 6 0 -0.463384 1.925125 1.429828 3 6 0 -0.463384 1.925125 -1.429828 4 6 0 0.602978 2.347056 -0.733093 5 1 0 1.492121 2.700823 1.250380 6 1 0 1.492121 2.700823 -1.250380 7 6 0 -1.737672 1.439490 0.780110 8 1 0 -1.954504 0.430195 1.155762 9 1 0 -2.566217 2.057985 1.153092 10 6 0 -1.737672 1.439490 -0.780110 11 1 0 -1.954504 0.430195 -1.155762 12 1 0 -2.566217 2.057985 -1.153092 13 1 0 -0.444158 1.928307 -2.518100 14 1 0 -0.444158 1.928307 2.518100 15 6 0 1.687351 -1.106703 -0.668320 16 1 0 2.468023 -0.821484 -1.360729 17 6 0 1.687351 -1.106703 0.668320 18 1 0 2.468023 -0.821484 1.360729 19 6 0 0.356212 -1.582906 1.132830 20 6 0 0.356212 -1.582906 -1.132830 21 8 0 -0.064986 -1.736421 -2.244640 22 8 0 -0.064986 -1.736421 2.244640 23 8 0 -0.411853 -1.855080 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341862 0.000000 3 C 2.448138 2.859656 0.000000 4 C 1.466186 2.448138 1.341862 0.000000 5 H 1.087801 2.111376 3.407230 2.202247 0.000000 6 H 2.202247 3.407230 2.111376 1.087801 2.500759 7 C 2.510882 1.510557 2.596821 2.931229 3.499096 8 H 3.223929 2.129170 3.338193 3.712526 4.128429 9 H 3.209947 2.125122 3.333322 3.699332 4.110087 10 C 2.931229 2.596821 1.510557 2.510882 4.018135 11 H 3.712526 3.338193 2.129170 3.223929 4.777499 12 H 3.699332 3.333322 2.125122 3.209947 4.760255 13 H 3.441236 3.947976 1.088447 2.111420 4.306669 14 H 2.111420 1.088447 3.947976 3.441236 2.439892 15 C 3.881787 4.268473 3.794408 3.620568 4.268112 16 H 4.231091 4.891239 4.017684 3.729875 4.491873 17 C 3.620568 3.794408 4.268473 3.881787 3.856704 18 H 3.729875 4.017684 4.891239 4.231091 3.656667 19 C 3.957940 3.614724 4.420999 4.357427 4.433334 20 C 4.357427 4.420999 3.614724 3.957940 5.031930 21 O 5.097828 5.202629 3.772208 4.405194 5.859086 22 O 4.405194 3.772208 5.202629 5.097828 4.806482 23 O 4.384661 4.041907 4.041907 4.384661 5.093606 6 7 8 9 10 6 H 0.000000 7 C 4.018135 0.000000 8 H 4.777499 1.098548 0.000000 9 H 4.760255 1.099154 1.738938 0.000000 10 C 3.499096 1.560221 2.193923 2.192327 0.000000 11 H 4.128429 2.193923 2.311525 2.890451 1.098548 12 H 4.110087 2.192327 2.890451 2.306184 1.099154 13 H 2.439892 3.576354 4.245321 4.242358 2.220974 14 H 4.306669 2.220974 2.526153 2.526499 3.576354 15 C 3.856704 4.506865 4.353440 5.605857 4.269236 16 H 3.656667 5.232884 5.240055 6.320935 4.810093 17 C 4.268112 4.269236 3.982808 5.323824 4.506865 18 H 4.491873 4.810093 4.600810 5.803278 5.232884 19 C 5.031930 3.693730 3.064720 4.668736 4.144704 20 C 4.433334 4.144704 3.824871 5.198281 3.693730 21 O 4.806482 4.693975 4.452778 5.674351 3.876743 22 O 5.859086 3.876743 3.074110 4.673880 4.693975 23 O 5.093606 3.636009 2.989655 4.613349 3.636009 11 12 13 14 15 11 H 0.000000 12 H 1.738938 0.000000 13 H 2.526153 2.526499 0.000000 14 H 4.245321 4.242358 5.036200 0.000000 15 C 3.982808 5.323824 4.144431 4.889569 0.000000 16 H 4.600810 5.803278 4.169132 5.575614 1.081772 17 C 4.353440 5.605857 4.889569 4.144431 1.336640 18 H 5.240055 6.320935 5.575614 4.169132 2.192678 19 C 3.824871 5.198281 5.128206 3.858521 2.289725 20 C 3.064720 4.668736 3.858521 5.128206 1.488110 21 O 3.074110 4.673880 3.694426 6.021436 2.439676 22 O 4.452778 5.674351 6.021436 3.694426 3.457248 23 O 2.989655 4.613349 4.544875 4.544875 2.326666 16 17 18 19 20 16 H 0.000000 17 C 2.192678 0.000000 18 H 2.721458 1.081772 0.000000 19 C 3.355197 1.488110 2.256425 0.000000 20 C 2.256425 2.289725 3.355197 2.265660 0.000000 21 O 2.834528 3.457248 4.500215 3.407092 1.198790 22 O 4.500215 2.439676 2.834528 1.198790 3.407092 23 O 3.348670 2.326666 3.348670 1.395459 1.395459 21 22 23 21 O 0.000000 22 O 4.489280 0.000000 23 O 2.274380 2.274380 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0613746 0.6801041 0.5772182 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 768.5313447775 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= 9.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000114 -0.000708 0.000000 Rot= 1.000000 0.000000 0.000000 0.000190 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.709431417 A.U. after 11 cycles NFock= 11 Conv=0.50D-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. Keep R1 ints in memory in canonical form, NReq=274641718. 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= 2.06D-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= 3.33D-02 7.11D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.32D-10 2.59D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D-13 6.72D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.51D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000033638 -0.000138458 0.000007567 2 6 -0.000051544 -0.000051541 -0.000006835 3 6 -0.000051544 -0.000051541 0.000006835 4 6 -0.000033638 -0.000138458 -0.000007567 5 1 -0.000006008 -0.000019035 -0.000001755 6 1 -0.000006008 -0.000019035 0.000001755 7 6 -0.000087138 0.000027082 0.000003171 8 1 -0.000010508 0.000007534 -0.000000672 9 1 -0.000000382 0.000003775 -0.000000816 10 6 -0.000087138 0.000027083 -0.000003171 11 1 -0.000010508 0.000007534 0.000000672 12 1 -0.000000382 0.000003775 0.000000816 13 1 -0.000005045 -0.000004350 0.000000088 14 1 -0.000005045 -0.000004350 -0.000000088 15 6 0.000102200 -0.000234104 -0.000029201 16 1 -0.000027414 -0.000050021 0.000025395 17 6 0.000102200 -0.000234104 0.000029201 18 1 -0.000027414 -0.000050021 -0.000025395 19 6 0.000051309 0.000077403 0.000015064 20 6 0.000051309 0.000077403 -0.000015064 21 8 0.000033304 0.000201109 0.000028451 22 8 0.000033305 0.000201109 -0.000028451 23 8 0.000069726 0.000361209 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361209 RMS 0.000080500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 47 Maximum DWI gradient std dev = 0.071886299 at pt 378 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27889 NET REACTION COORDINATE UP TO THIS POINT = 13.10837 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601348 2.337709 0.733125 2 6 0 -0.467167 1.921288 1.429828 3 6 0 -0.467167 1.921288 -1.429828 4 6 0 0.601348 2.337709 -0.733125 5 1 0 1.492168 2.687254 1.250399 6 1 0 1.492168 2.687254 -1.250399 7 6 0 -1.743494 1.441077 0.780107 8 1 0 -1.963987 0.432515 1.155570 9 1 0 -2.569556 2.062825 1.153203 10 6 0 -1.743494 1.441077 -0.780107 11 1 0 -1.963987 0.432516 -1.155570 12 1 0 -2.569556 2.062825 -1.153203 13 1 0 -0.447989 1.924543 -2.518100 14 1 0 -0.447989 1.924543 2.518100 15 6 0 1.696655 -1.121320 -0.668310 16 1 0 2.481554 -0.847847 -1.360721 17 6 0 1.696655 -1.121320 0.668310 18 1 0 2.481554 -0.847847 1.360721 19 6 0 0.358643 -1.578036 1.132846 20 6 0 0.358643 -1.578036 -1.132846 21 8 0 -0.064403 -1.726434 -2.244629 22 8 0 -0.064403 -1.726434 2.244629 23 8 0 -0.413383 -1.838423 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341837 0.000000 3 C 2.448162 2.859656 0.000000 4 C 1.466250 2.448162 1.341837 0.000000 5 H 1.087802 2.111372 3.407244 2.202296 0.000000 6 H 2.202296 3.407244 2.111372 1.087802 2.500798 7 C 2.510865 1.510546 2.596811 2.931230 3.499092 8 H 3.223223 2.128880 3.337843 3.711856 4.127693 9 H 3.210399 2.125228 3.333485 3.699788 4.110591 10 C 2.931230 2.596811 1.510546 2.510865 4.018137 11 H 3.711857 3.337843 2.128880 3.223223 4.776771 12 H 3.699787 3.333485 2.125228 3.210399 4.760758 13 H 3.441261 3.947976 1.088446 2.111386 4.306683 14 H 2.111386 1.088446 3.947976 3.441261 2.439878 15 C 3.889550 4.282729 3.810446 3.628881 4.269484 16 H 4.250545 4.914288 4.045718 3.751908 4.504861 17 C 3.628882 3.810446 4.282729 3.889550 3.858222 18 H 3.751908 4.045718 4.914288 4.250545 3.672600 19 C 3.943570 3.607690 4.415261 4.344401 4.414906 20 C 4.344401 4.415261 3.607690 3.943570 5.015719 21 O 5.082077 5.193239 3.759254 4.386927 5.841128 22 O 4.386927 3.759254 5.193239 5.082077 4.784563 23 O 4.359729 4.022776 4.022776 4.359729 5.067186 6 7 8 9 10 6 H 0.000000 7 C 4.018137 0.000000 8 H 4.776771 1.098538 0.000000 9 H 4.760758 1.099158 1.739145 0.000000 10 C 3.499092 1.560215 2.193778 2.192405 0.000000 11 H 4.127693 2.193778 2.311140 2.890511 1.098538 12 H 4.110591 2.192405 2.890511 2.306406 1.099158 13 H 2.439878 3.576345 4.245026 4.242480 2.220966 14 H 4.306683 2.220966 2.526041 2.526482 3.576345 15 C 3.858222 4.527518 4.375071 5.626477 4.291037 16 H 3.672600 5.260546 5.266297 6.348664 4.840177 17 C 4.269484 4.291037 4.006511 5.345507 4.527518 18 H 4.504861 4.840177 4.630794 5.833419 5.260547 19 C 5.015719 3.695734 3.072043 4.672326 4.146494 20 C 4.414906 4.146494 3.830637 5.201561 3.695734 21 O 4.784563 4.690576 4.453183 5.672701 3.872634 22 O 5.841128 3.872634 3.074985 4.671775 4.690576 23 O 5.067186 3.623932 2.982763 4.604204 3.623932 11 12 13 14 15 11 H 0.000000 12 H 1.739145 0.000000 13 H 2.526041 2.526482 0.000000 14 H 4.245026 4.242480 5.036200 0.000000 15 C 4.006511 5.345508 4.159146 4.902039 0.000000 16 H 4.630794 5.833419 4.196176 5.595857 1.081798 17 C 4.375071 5.626477 4.902039 4.159146 1.336620 18 H 5.266297 6.348664 5.595857 4.196176 2.192675 19 C 3.830637 5.201561 5.123292 3.851966 2.289766 20 C 3.072043 4.672326 3.851966 5.123292 1.488173 21 O 3.074985 4.671775 3.681244 6.013348 2.439727 22 O 4.453183 5.672701 6.013348 3.681244 3.457268 23 O 2.982764 4.604204 4.527907 4.527907 2.326614 16 17 18 19 20 16 H 0.000000 17 C 2.192675 0.000000 18 H 2.721442 1.081798 0.000000 19 C 3.355265 1.488173 2.256514 0.000000 20 C 2.256514 2.289766 3.355265 2.265692 0.000000 21 O 2.834626 3.457268 4.500262 3.407100 1.198771 22 O 4.500262 2.439727 2.834626 1.198771 3.407100 23 O 3.348651 2.326614 3.348651 1.395409 1.395409 21 22 23 21 O 0.000000 22 O 4.489259 0.000000 23 O 2.274355 2.274355 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0606854 0.6814124 0.5783654 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 768.7151546961 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= 9.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000113 -0.000735 0.000000 Rot= 1.000000 0.000000 0.000000 0.000204 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.709482077 A.U. after 11 cycles NFock= 11 Conv=0.50D-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. Keep R1 ints in memory in canonical form, NReq=274641718. 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= 2.06D-01 1.41D-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= 3.31D-02 7.10D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.28D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.33D-10 2.54D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.15D-13 6.75D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.56D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 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 -0.000030606 -0.000142413 0.000007536 2 6 -0.000047637 -0.000057141 -0.000006936 3 6 -0.000047637 -0.000057142 0.000006936 4 6 -0.000030606 -0.000142413 -0.000007536 5 1 -0.000005841 -0.000019325 -0.000001756 6 1 -0.000005841 -0.000019325 0.000001756 7 6 -0.000082759 0.000021507 0.000003286 8 1 -0.000010087 0.000007271 -0.000000727 9 1 0.000000145 0.000003202 -0.000000872 10 6 -0.000082759 0.000021508 -0.000003286 11 1 -0.000010087 0.000007271 0.000000727 12 1 0.000000146 0.000003202 0.000000872 13 1 -0.000004653 -0.000004950 0.000000137 14 1 -0.000004653 -0.000004949 -0.000000137 15 6 0.000093334 -0.000224583 -0.000028518 16 1 -0.000028249 -0.000048137 0.000025059 17 6 0.000093334 -0.000224583 0.000028518 18 1 -0.000028249 -0.000048137 -0.000025059 19 6 0.000049088 0.000081079 0.000015435 20 6 0.000049088 0.000081079 -0.000015435 21 8 0.000031795 0.000204552 0.000028338 22 8 0.000031795 0.000204551 -0.000028338 23 8 0.000070938 0.000357878 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357878 RMS 0.000079480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 47 Maximum DWI gradient std dev = 0.071943907 at pt 378 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 13.38728 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599873 2.327945 0.733156 2 6 0 -0.470770 1.917039 1.429824 3 6 0 -0.470770 1.917039 -1.429824 4 6 0 0.599873 2.327945 -0.733156 5 1 0 1.492365 2.673218 1.250420 6 1 0 1.492365 2.673217 -1.250420 7 6 0 -1.749149 1.442362 0.780104 8 1 0 -1.973400 0.434581 1.155397 9 1 0 -2.572651 2.067440 1.153307 10 6 0 -1.749149 1.442363 -0.780104 11 1 0 -1.973401 0.434581 -1.155398 12 1 0 -2.572651 2.067441 -1.153307 13 1 0 -0.451622 1.920322 -2.518095 14 1 0 -0.451622 1.920323 2.518095 15 6 0 1.705515 -1.135566 -0.668301 16 1 0 2.494428 -0.873788 -1.360708 17 6 0 1.705515 -1.135566 0.668301 18 1 0 2.494428 -0.873788 1.360708 19 6 0 0.360976 -1.572863 1.132864 20 6 0 0.360976 -1.572863 -1.132864 21 8 0 -0.063858 -1.716128 -2.244620 22 8 0 -0.063858 -1.716128 2.244620 23 8 0 -0.414773 -1.821596 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341815 0.000000 3 C 2.448183 2.859648 0.000000 4 C 1.466312 2.448183 1.341815 0.000000 5 H 1.087804 2.111372 3.407258 2.202346 0.000000 6 H 2.202346 3.407258 2.111372 1.087804 2.500839 7 C 2.510850 1.510532 2.596796 2.931231 3.499088 8 H 3.222554 2.128588 3.337506 3.711226 4.126990 9 H 3.210810 2.125320 3.333630 3.700205 4.111052 10 C 2.931231 2.596796 1.510532 2.510850 4.018139 11 H 3.711226 3.337506 2.128588 3.222554 4.776084 12 H 3.700204 3.333630 2.125320 3.210810 4.761220 13 H 3.441283 3.947966 1.088444 2.111351 4.306697 14 H 2.111351 1.088444 3.947966 3.441283 2.439864 15 C 3.896464 4.296131 3.825510 3.636284 4.270100 16 H 4.269039 4.936414 4.072577 3.772831 4.517008 17 C 3.636284 3.825510 4.296131 3.896464 3.858903 18 H 3.772831 4.072578 4.936414 4.269039 3.687484 19 C 3.928504 3.599917 4.408921 4.330751 4.395800 20 C 4.330751 4.408921 3.599917 3.928504 4.998928 21 O 5.065789 5.183340 3.745580 4.368019 5.822670 22 O 4.368019 3.745580 5.183340 5.065789 4.761998 23 O 4.334249 4.003114 4.003114 4.334249 5.040246 6 7 8 9 10 6 H 0.000000 7 C 4.018139 0.000000 8 H 4.776084 1.098525 0.000000 9 H 4.761221 1.099163 1.739349 0.000000 10 C 3.499088 1.560208 2.193645 2.192477 0.000000 11 H 4.126991 2.193645 2.310795 2.890579 1.098525 12 H 4.111052 2.192477 2.890579 2.306614 1.099163 13 H 2.439864 3.576330 4.244736 4.242593 2.220953 14 H 4.306697 2.220953 2.525902 2.526470 3.576330 15 C 3.858902 4.547339 4.396095 5.646256 4.311951 16 H 3.687484 5.287303 5.291891 6.375452 4.869251 17 C 4.270100 4.311951 4.029521 5.366301 4.547339 18 H 4.517008 4.869251 4.659986 5.862519 5.287303 19 C 4.998928 3.697114 3.078904 4.675296 4.147730 20 C 4.395800 4.147729 3.836051 5.204283 3.697114 21 O 4.761997 4.686707 4.453316 5.670568 3.867955 22 O 5.822670 3.867955 3.075436 4.669090 4.686707 23 O 5.040245 3.611447 2.975668 4.594688 3.611447 11 12 13 14 15 11 H 0.000000 12 H 1.739349 0.000000 13 H 2.525902 2.526470 0.000000 14 H 4.244736 4.242593 5.036189 0.000000 15 C 4.029522 5.366301 4.172940 4.913737 0.000000 16 H 4.659987 5.862519 4.222062 5.615281 1.081823 17 C 4.396096 5.646256 4.913737 4.172941 1.336602 18 H 5.291891 6.375452 5.615280 4.222062 2.192667 19 C 3.836051 5.204283 5.117828 3.844675 2.289805 20 C 3.078905 4.675297 3.844675 5.117828 1.488231 21 O 3.075437 4.669090 3.667277 6.004797 2.439778 22 O 4.453316 5.670568 6.004797 3.667277 3.457288 23 O 2.975668 4.594689 4.510445 4.510445 2.326560 16 17 18 19 20 16 H 0.000000 17 C 2.192667 0.000000 18 H 2.721416 1.081823 0.000000 19 C 3.355328 1.488231 2.256599 0.000000 20 C 2.256599 2.289805 3.355328 2.265729 0.000000 21 O 2.834725 3.457288 4.500307 3.407112 1.198754 22 O 4.500307 2.439778 2.834725 1.198754 3.407112 23 O 3.348629 2.326560 3.348629 1.395362 1.395362 21 22 23 21 O 0.000000 22 O 4.489241 0.000000 23 O 2.274332 2.274332 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0601508 0.6829331 0.5796207 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 768.9494508449 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= 9.89D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000114 -0.000755 0.000000 Rot= 1.000000 0.000000 0.000000 0.000211 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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. DSYEVD-2 returned Info= 23489 IAlg= 4 N= 215 NDim= 215 NE2= 6670386 trying DSYEV. SCF Done: E(RB3LYP) = -612.709531785 A.U. after 11 cycles NFock= 11 Conv=0.50D-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. Keep R1 ints in memory in canonical form, NReq=274641718. 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= 2.06D-01 1.41D-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= 3.29D-02 7.09D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.33D-10 2.56D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.15D-13 6.78D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.58D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000028251 -0.000145336 0.000007597 2 6 -0.000044264 -0.000061337 -0.000007126 3 6 -0.000044264 -0.000061338 0.000007126 4 6 -0.000028250 -0.000145337 -0.000007597 5 1 -0.000005825 -0.000019570 -0.000001792 6 1 -0.000005825 -0.000019570 0.000001792 7 6 -0.000079068 0.000017437 0.000003449 8 1 -0.000009717 0.000007183 -0.000000809 9 1 0.000000680 0.000002707 -0.000000938 10 6 -0.000079069 0.000017438 -0.000003449 11 1 -0.000009718 0.000007184 0.000000809 12 1 0.000000681 0.000002707 0.000000938 13 1 -0.000004325 -0.000005409 0.000000179 14 1 -0.000004325 -0.000005409 -0.000000179 15 6 0.000084710 -0.000213688 -0.000027661 16 1 -0.000028773 -0.000046003 0.000024558 17 6 0.000084710 -0.000213688 0.000027661 18 1 -0.000028773 -0.000046003 -0.000024558 19 6 0.000047308 0.000083333 0.000015686 20 6 0.000047308 0.000083333 -0.000015686 21 8 0.000031247 0.000205475 0.000028071 22 8 0.000031247 0.000205475 -0.000028071 23 8 0.000072557 0.000350415 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350415 RMS 0.000077932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 47 Maximum DWI gradient std dev = 0.071956274 at pt 378 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 13.66620 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598514 2.317759 0.733185 2 6 0 -0.474248 1.912422 1.429815 3 6 0 -0.474248 1.912421 -1.429815 4 6 0 0.598514 2.317759 -0.733185 5 1 0 1.492685 2.658675 1.250443 6 1 0 1.492685 2.658674 -1.250443 7 6 0 -1.754706 1.443433 0.780099 8 1 0 -1.982838 0.436483 1.155242 9 1 0 -2.575555 2.071939 1.153405 10 6 0 -1.754707 1.443433 -0.780099 11 1 0 -1.982839 0.436483 -1.155242 12 1 0 -2.575555 2.071940 -1.153405 13 1 0 -0.455116 1.915692 -2.518084 14 1 0 -0.455116 1.915693 2.518084 15 6 0 1.713964 -1.149419 -0.668292 16 1 0 2.506673 -0.899250 -1.360691 17 6 0 1.713964 -1.149419 0.668292 18 1 0 2.506673 -0.899250 1.360691 19 6 0 0.363254 -1.567428 1.132885 20 6 0 0.363254 -1.567428 -1.132885 21 8 0 -0.063302 -1.705555 -2.244614 22 8 0 -0.063302 -1.705555 2.244614 23 8 0 -0.415974 -1.804689 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341794 0.000000 3 C 2.448201 2.859631 0.000000 4 C 1.466371 2.448201 1.341794 0.000000 5 H 1.087805 2.111373 3.407272 2.202395 0.000000 6 H 2.202395 3.407272 2.111373 1.087805 2.500885 7 C 2.510835 1.510515 2.596776 2.931232 3.499084 8 H 3.221911 2.128293 3.337178 3.710625 4.126313 9 H 3.211188 2.125404 3.333762 3.700590 4.111478 10 C 2.931232 2.596776 1.510515 2.510835 4.018142 11 H 3.710626 3.337179 2.128293 3.221912 4.775429 12 H 3.700590 3.333761 2.125404 3.211188 4.761651 13 H 3.441300 3.947947 1.088442 2.111317 4.306709 14 H 2.111317 1.088442 3.947947 3.441300 2.439850 15 C 3.902524 4.308735 3.839669 3.642769 4.269905 16 H 4.286553 4.957652 4.098312 3.792622 4.528247 17 C 3.642769 3.839669 4.308735 3.902524 3.858685 18 H 3.792622 4.098313 4.957652 4.286553 3.701237 19 C 3.912772 3.591508 4.402067 4.316508 4.376000 20 C 4.316508 4.402067 3.591508 3.912772 4.981547 21 O 5.048995 5.173013 3.731290 4.348503 5.803707 22 O 4.348503 3.731291 5.173013 5.048995 4.738774 23 O 4.308286 3.983049 3.983049 4.308286 5.012804 6 7 8 9 10 6 H 0.000000 7 C 4.018142 0.000000 8 H 4.775428 1.098510 0.000000 9 H 4.761651 1.099168 1.739550 0.000000 10 C 3.499084 1.560199 2.193522 2.192545 0.000000 11 H 4.126314 2.193522 2.310484 2.890654 1.098510 12 H 4.111478 2.192545 2.890655 2.306810 1.099168 13 H 2.439850 3.576308 4.244446 4.242701 2.220936 14 H 4.306709 2.220936 2.525735 2.526465 3.576308 15 C 3.858684 4.566442 4.416640 5.665307 4.332097 16 H 3.701237 5.313238 5.316936 6.401382 4.897408 17 C 4.269905 4.332097 4.051981 5.386322 4.566443 18 H 4.528246 4.897408 4.688507 5.890669 5.313239 19 C 4.981546 3.698040 3.085499 4.677822 4.148560 20 C 4.376000 4.148560 3.841267 5.206603 3.698040 21 O 4.738773 4.682507 4.453310 5.668105 3.862872 22 O 5.803707 3.862872 3.075659 4.666007 4.682507 23 O 5.012803 3.598758 2.968585 4.585017 3.598758 11 12 13 14 15 11 H 0.000000 12 H 1.739550 0.000000 13 H 2.525735 2.526465 0.000000 14 H 4.244447 4.242701 5.036169 0.000000 15 C 4.051982 5.386322 4.185875 4.924714 0.000000 16 H 4.688508 5.890669 4.246840 5.633914 1.081845 17 C 4.416641 5.665308 4.924714 4.185875 1.336584 18 H 5.316937 6.401382 5.633914 4.246840 2.192657 19 C 3.841268 5.206604 5.111891 3.836748 2.289844 20 C 3.085500 4.677822 3.836747 5.111891 1.488286 21 O 3.075660 4.666007 3.652634 5.995853 2.439827 22 O 4.453311 5.668106 5.995853 3.652634 3.457309 23 O 2.968586 4.585018 4.492607 4.492607 2.326505 16 17 18 19 20 16 H 0.000000 17 C 2.192657 0.000000 18 H 2.721382 1.081845 0.000000 19 C 3.355388 1.488286 2.256679 0.000000 20 C 2.256679 2.289844 3.355388 2.265770 0.000000 21 O 2.834823 3.457309 4.500347 3.407129 1.198737 22 O 4.500347 2.439827 2.834823 1.198737 3.407129 23 O 3.348606 2.326505 3.348606 1.395320 1.395320 21 22 23 21 O 0.000000 22 O 4.489229 0.000000 23 O 2.274313 2.274313 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0597667 0.6846382 0.5809639 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 769.2279435933 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= 9.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000118 -0.000769 0.000000 Rot= 1.000000 0.000000 0.000000 0.000211 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 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) = -612.709580196 A.U. after 11 cycles NFock= 11 Conv=0.49D-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. Keep R1 ints in memory in canonical form, NReq=274641718. 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= 2.06D-01 1.42D-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= 3.27D-02 7.09D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-04 2.28D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.28D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.33D-10 2.58D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.15D-13 6.80D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.58D-16 3.44D-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 -0.000026341 -0.000147011 0.000007736 2 6 -0.000041199 -0.000064111 -0.000007357 3 6 -0.000041199 -0.000064113 0.000007357 4 6 -0.000026340 -0.000147014 -0.000007736 5 1 -0.000005948 -0.000019726 -0.000001861 6 1 -0.000005948 -0.000019726 0.000001862 7 6 -0.000075616 0.000014524 0.000003650 8 1 -0.000009337 0.000007234 -0.000000916 9 1 0.000001248 0.000002247 -0.000001015 10 6 -0.000075617 0.000014528 -0.000003651 11 1 -0.000009338 0.000007236 0.000000915 12 1 0.000001249 0.000002247 0.000001015 13 1 -0.000004037 -0.000005738 0.000000212 14 1 -0.000004037 -0.000005738 -0.000000212 15 6 0.000076097 -0.000201079 -0.000026686 16 1 -0.000029092 -0.000043581 0.000023944 17 6 0.000076097 -0.000201079 0.000026686 18 1 -0.000029092 -0.000043581 -0.000023944 19 6 0.000045678 0.000084195 0.000015769 20 6 0.000045678 0.000084196 -0.000015769 21 8 0.000031351 0.000203606 0.000027647 22 8 0.000031351 0.000203605 -0.000027647 23 8 0.000074391 0.000338879 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338879 RMS 0.000075731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 47 Maximum DWI gradient std dev = 0.072244714 at pt 284 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 13.94512 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -612.679311 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03027 -13.94512 2 -0.03022 -13.66620 3 -0.03017 -13.38728 4 -0.03012 -13.10837 5 -0.03007 -12.82948 6 -0.03002 -12.55061 7 -0.02996 -12.27177 8 -0.02991 -11.99296 9 -0.02985 -11.71418 10 -0.02979 -11.43540 11 -0.02972 -11.15662 12 -0.02965 -10.87782 13 -0.02957 -10.59901 14 -0.02949 -10.32017 15 -0.02939 -10.04130 16 -0.02928 -9.76241 17 -0.02915 -9.48350 18 -0.02901 -9.20458 19 -0.02884 -8.92566 20 -0.02864 -8.64673 21 -0.02842 -8.36779 22 -0.02817 -8.08886 23 -0.02788 -7.80993 24 -0.02756 -7.53099 25 -0.02720 -7.25205 26 -0.02680 -6.97311 27 -0.02636 -6.69417 28 -0.02587 -6.41524 29 -0.02532 -6.13631 30 -0.02472 -5.85738 31 -0.02405 -5.57845 32 -0.02331 -5.29953 33 -0.02251 -5.02060 34 -0.02163 -4.74167 35 -0.02068 -4.46275 36 -0.01964 -4.18382 37 -0.01851 -3.90490 38 -0.01730 -3.62597 39 -0.01599 -3.34704 40 -0.01459 -3.06812 41 -0.01311 -2.78919 42 -0.01156 -2.51026 43 -0.00995 -2.23134 44 -0.00830 -1.95242 45 -0.00665 -1.67350 46 -0.00503 -1.39458 47 -0.00350 -1.11567 48 -0.00214 -0.83676 49 -0.00103 -0.55785 50 -0.00028 -0.27897 51 0.00000 0.00000 52 -0.00032 0.27898 53 -0.00133 0.55787 54 -0.00311 0.83679 55 -0.00570 1.11571 56 -0.00911 1.39464 57 -0.01328 1.67357 58 -0.01813 1.95250 59 -0.02357 2.23143 60 -0.02947 2.51036 61 -0.03567 2.78929 62 -0.04203 3.06822 63 -0.04837 3.34715 64 -0.05450 3.62606 65 -0.06021 3.90497 66 -0.06528 4.18384 67 -0.06948 4.46264 68 -0.07264 4.74120 69 -0.07463 5.01891 70 -0.07557 5.29136 71 -0.07595 5.55764 72 -0.07619 5.83518 73 -0.07635 6.11386 74 -0.07644 6.39241 -------------------------------------------------------------------------- Total number of points: 73 Total number of gradient calculations: 74 Total number of Hessian calculations: 74 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598514 2.317759 0.733185 2 6 0 -0.474248 1.912422 1.429815 3 6 0 -0.474248 1.912421 -1.429815 4 6 0 0.598514 2.317759 -0.733185 5 1 0 1.492685 2.658675 1.250443 6 1 0 1.492685 2.658674 -1.250443 7 6 0 -1.754706 1.443433 0.780099 8 1 0 -1.982838 0.436483 1.155242 9 1 0 -2.575555 2.071939 1.153405 10 6 0 -1.754707 1.443433 -0.780099 11 1 0 -1.982839 0.436483 -1.155242 12 1 0 -2.575555 2.071940 -1.153405 13 1 0 -0.455116 1.915692 -2.518084 14 1 0 -0.455116 1.915693 2.518084 15 6 0 1.713964 -1.149419 -0.668292 16 1 0 2.506673 -0.899250 -1.360691 17 6 0 1.713964 -1.149419 0.668292 18 1 0 2.506673 -0.899250 1.360691 19 6 0 0.363254 -1.567428 1.132885 20 6 0 0.363254 -1.567428 -1.132885 21 8 0 -0.063302 -1.705555 -2.244614 22 8 0 -0.063302 -1.705555 2.244614 23 8 0 -0.415974 -1.804689 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341794 0.000000 3 C 2.448201 2.859631 0.000000 4 C 1.466371 2.448201 1.341794 0.000000 5 H 1.087805 2.111373 3.407272 2.202395 0.000000 6 H 2.202395 3.407272 2.111373 1.087805 2.500885 7 C 2.510835 1.510515 2.596776 2.931232 3.499084 8 H 3.221911 2.128293 3.337178 3.710625 4.126313 9 H 3.211188 2.125404 3.333762 3.700590 4.111478 10 C 2.931232 2.596776 1.510515 2.510835 4.018142 11 H 3.710626 3.337179 2.128293 3.221912 4.775429 12 H 3.700590 3.333761 2.125404 3.211188 4.761651 13 H 3.441300 3.947947 1.088442 2.111317 4.306709 14 H 2.111317 1.088442 3.947947 3.441300 2.439850 15 C 3.902524 4.308735 3.839669 3.642769 4.269905 16 H 4.286553 4.957652 4.098312 3.792622 4.528247 17 C 3.642769 3.839669 4.308735 3.902524 3.858685 18 H 3.792622 4.098313 4.957652 4.286553 3.701237 19 C 3.912772 3.591508 4.402067 4.316508 4.376000 20 C 4.316508 4.402067 3.591508 3.912772 4.981547 21 O 5.048995 5.173013 3.731290 4.348503 5.803707 22 O 4.348503 3.731291 5.173013 5.048995 4.738774 23 O 4.308286 3.983049 3.983049 4.308286 5.012804 6 7 8 9 10 6 H 0.000000 7 C 4.018142 0.000000 8 H 4.775428 1.098510 0.000000 9 H 4.761651 1.099168 1.739550 0.000000 10 C 3.499084 1.560199 2.193522 2.192545 0.000000 11 H 4.126314 2.193522 2.310484 2.890654 1.098510 12 H 4.111478 2.192545 2.890655 2.306810 1.099168 13 H 2.439850 3.576308 4.244446 4.242701 2.220936 14 H 4.306709 2.220936 2.525735 2.526465 3.576308 15 C 3.858684 4.566442 4.416640 5.665307 4.332097 16 H 3.701237 5.313238 5.316936 6.401382 4.897408 17 C 4.269905 4.332097 4.051981 5.386322 4.566443 18 H 4.528246 4.897408 4.688507 5.890669 5.313239 19 C 4.981546 3.698040 3.085499 4.677822 4.148560 20 C 4.376000 4.148560 3.841267 5.206603 3.698040 21 O 4.738773 4.682507 4.453310 5.668105 3.862872 22 O 5.803707 3.862872 3.075659 4.666007 4.682507 23 O 5.012803 3.598758 2.968585 4.585017 3.598758 11 12 13 14 15 11 H 0.000000 12 H 1.739550 0.000000 13 H 2.525735 2.526465 0.000000 14 H 4.244447 4.242701 5.036169 0.000000 15 C 4.051982 5.386322 4.185875 4.924714 0.000000 16 H 4.688508 5.890669 4.246840 5.633914 1.081845 17 C 4.416641 5.665308 4.924714 4.185875 1.336584 18 H 5.316937 6.401382 5.633914 4.246840 2.192657 19 C 3.841268 5.206604 5.111891 3.836748 2.289844 20 C 3.085500 4.677822 3.836747 5.111891 1.488286 21 O 3.075660 4.666007 3.652634 5.995853 2.439827 22 O 4.453311 5.668106 5.995853 3.652634 3.457309 23 O 2.968586 4.585018 4.492607 4.492607 2.326505 16 17 18 19 20 16 H 0.000000 17 C 2.192657 0.000000 18 H 2.721382 1.081845 0.000000 19 C 3.355388 1.488286 2.256679 0.000000 20 C 2.256679 2.289844 3.355388 2.265770 0.000000 21 O 2.834823 3.457309 4.500347 3.407129 1.198737 22 O 4.500347 2.439827 2.834823 1.198737 3.407129 23 O 3.348606 2.326505 3.348606 1.395320 1.395320 21 22 23 21 O 0.000000 22 O 4.489229 0.000000 23 O 2.274313 2.274313 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0597667 0.6846382 0.5809639 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22166 -19.17369 -19.17369 -10.34780 -10.34778 Alpha occ. eigenvalues -- -10.24921 -10.24835 -10.18943 -10.18938 -10.18918 Alpha occ. eigenvalues -- -10.18906 -10.18603 -10.18571 -1.14562 -1.08291 Alpha occ. eigenvalues -- -1.04455 -0.84978 -0.83251 -0.74338 -0.74069 Alpha occ. eigenvalues -- -0.70272 -0.63559 -0.62191 -0.59845 -0.58998 Alpha occ. eigenvalues -- -0.51680 -0.50513 -0.50251 -0.48123 -0.47443 Alpha occ. eigenvalues -- -0.46495 -0.45063 -0.44532 -0.42488 -0.42091 Alpha occ. eigenvalues -- -0.41441 -0.41405 -0.38661 -0.36394 -0.34161 Alpha occ. eigenvalues -- -0.33290 -0.32670 -0.32297 -0.32025 -0.30554 Alpha occ. eigenvalues -- -0.29299 -0.20952 Alpha virt. eigenvalues -- -0.10899 -0.02502 0.03111 0.05831 0.08386 Alpha virt. eigenvalues -- 0.09881 0.09958 0.11712 0.12689 0.12952 Alpha virt. eigenvalues -- 0.14320 0.16016 0.16191 0.17019 0.18612 Alpha virt. eigenvalues -- 0.19357 0.22123 0.22434 0.23082 0.24711 Alpha virt. eigenvalues -- 0.26514 0.30243 0.30648 0.33522 0.39845 Alpha virt. eigenvalues -- 0.39976 0.40589 0.44889 0.47392 0.48044 Alpha virt. eigenvalues -- 0.48718 0.50141 0.52376 0.52886 0.53321 Alpha virt. eigenvalues -- 0.57928 0.58214 0.58397 0.58478 0.60775 Alpha virt. eigenvalues -- 0.62146 0.62975 0.64289 0.65895 0.66428 Alpha virt. eigenvalues -- 0.67725 0.67952 0.71396 0.73039 0.74323 Alpha virt. eigenvalues -- 0.74462 0.77183 0.77749 0.78644 0.80494 Alpha virt. eigenvalues -- 0.82348 0.83111 0.83858 0.84379 0.87061 Alpha virt. eigenvalues -- 0.87683 0.88277 0.90436 0.92305 0.92966 Alpha virt. eigenvalues -- 0.93072 0.93608 0.95050 0.95450 0.97323 Alpha virt. eigenvalues -- 0.97406 1.01908 1.03721 1.04863 1.04953 Alpha virt. eigenvalues -- 1.08086 1.10047 1.11543 1.14743 1.15645 Alpha virt. eigenvalues -- 1.21204 1.22878 1.26687 1.30589 1.32375 Alpha virt. eigenvalues -- 1.34401 1.35829 1.35936 1.41650 1.45939 Alpha virt. eigenvalues -- 1.47683 1.47700 1.50172 1.50957 1.52953 Alpha virt. eigenvalues -- 1.54085 1.60570 1.69088 1.69819 1.71480 Alpha virt. eigenvalues -- 1.74220 1.74568 1.77474 1.78608 1.80663 Alpha virt. eigenvalues -- 1.82014 1.82966 1.84040 1.84400 1.88087 Alpha virt. eigenvalues -- 1.90301 1.91570 1.92213 1.93851 1.97825 Alpha virt. eigenvalues -- 2.00779 2.00849 2.02114 2.05928 2.06825 Alpha virt. eigenvalues -- 2.09879 2.13856 2.14760 2.20825 2.20892 Alpha virt. eigenvalues -- 2.22716 2.23973 2.26630 2.31084 2.31285 Alpha virt. eigenvalues -- 2.34655 2.35510 2.45384 2.49458 2.50171 Alpha virt. eigenvalues -- 2.52505 2.54202 2.58340 2.60153 2.62108 Alpha virt. eigenvalues -- 2.63841 2.64413 2.66721 2.67483 2.71267 Alpha virt. eigenvalues -- 2.71814 2.75354 2.80889 2.92493 2.97260 Alpha virt. eigenvalues -- 2.97272 3.01881 3.13074 3.20639 3.21608 Alpha virt. eigenvalues -- 3.94568 3.98891 4.08040 4.11727 4.19848 Alpha virt. eigenvalues -- 4.21573 4.31846 4.34183 4.37555 4.44402 Alpha virt. eigenvalues -- 4.44873 4.67604 4.86222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849310 0.669677 -0.032087 0.416446 0.362168 -0.049580 2 C 0.669677 4.903917 -0.028366 -0.032087 -0.050654 0.006154 3 C -0.032087 -0.028366 4.903917 0.669677 0.006154 -0.050654 4 C 0.416446 -0.032087 0.669677 4.849310 -0.049580 0.362168 5 H 0.362168 -0.050654 0.006154 -0.049580 0.619896 -0.005801 6 H -0.049580 0.006154 -0.050654 0.362168 -0.005801 0.619896 7 C -0.026551 0.373446 -0.027350 -0.031131 0.006524 -0.000130 8 H -0.001320 -0.034402 0.001665 0.001347 -0.000172 0.000011 9 H -0.001310 -0.033424 0.001603 0.001351 -0.000177 0.000011 10 C -0.031131 -0.027350 0.373446 -0.026551 -0.000130 0.006524 11 H 0.001347 0.001665 -0.034402 -0.001320 0.000011 -0.000172 12 H 0.001351 0.001603 -0.033424 -0.001310 0.000011 -0.000177 13 H 0.005624 0.000066 0.361927 -0.037658 -0.000151 -0.008562 14 H -0.037658 0.361927 0.000066 0.005624 -0.008562 -0.000151 15 C -0.001814 -0.001009 0.002334 0.003692 -0.000017 0.000050 16 H -0.000049 -0.000009 0.000128 0.000263 -0.000002 0.000067 17 C 0.003692 0.002334 -0.001009 -0.001814 0.000050 -0.000017 18 H 0.000263 0.000128 -0.000009 -0.000049 0.000067 -0.000002 19 C 0.000551 0.003065 0.000054 -0.000032 0.000008 0.000000 20 C -0.000032 0.000054 0.003065 0.000551 0.000000 0.000008 21 O 0.000005 0.000012 -0.000337 -0.000210 0.000000 -0.000001 22 O -0.000210 -0.000337 0.000012 0.000005 -0.000001 0.000000 23 O -0.000028 -0.000365 -0.000365 -0.000028 0.000000 0.000000 7 8 9 10 11 12 1 C -0.026551 -0.001320 -0.001310 -0.031131 0.001347 0.001351 2 C 0.373446 -0.034402 -0.033424 -0.027350 0.001665 0.001603 3 C -0.027350 0.001665 0.001603 0.373446 -0.034402 -0.033424 4 C -0.031131 0.001347 0.001351 -0.026551 -0.001320 -0.001310 5 H 0.006524 -0.000172 -0.000177 -0.000130 0.000011 0.000011 6 H -0.000130 0.000011 0.000011 0.006524 -0.000172 -0.000177 7 C 5.070409 0.364483 0.365342 0.338896 -0.030633 -0.030676 8 H 0.364483 0.568224 -0.038341 -0.030633 -0.010778 0.004335 9 H 0.365342 -0.038341 0.590063 -0.030676 0.004335 -0.011226 10 C 0.338896 -0.030633 -0.030676 5.070409 0.364483 0.365342 11 H -0.030633 -0.010778 0.004335 0.364483 0.568224 -0.038341 12 H -0.030676 0.004335 -0.011226 0.365342 -0.038341 0.590063 13 H 0.004169 -0.000119 -0.000124 -0.051338 -0.000679 -0.000740 14 H -0.051338 -0.000679 -0.000740 0.004169 -0.000119 -0.000124 15 C 0.000098 -0.000025 -0.000003 -0.000281 0.000089 0.000006 16 H 0.000000 0.000000 0.000000 0.000004 -0.000007 0.000000 17 C -0.000281 0.000089 0.000006 0.000098 -0.000025 -0.000003 18 H 0.000004 -0.000007 0.000000 0.000000 0.000000 0.000000 19 C -0.000673 0.001286 0.000031 0.000156 0.000039 -0.000004 20 C 0.000156 0.000039 -0.000004 -0.000673 0.001286 0.000031 21 O -0.000017 -0.000015 0.000000 -0.001028 0.002941 -0.000002 22 O -0.001028 0.002941 -0.000002 -0.000017 -0.000015 0.000000 23 O 0.000317 0.001070 0.000026 0.000317 0.001070 0.000026 13 14 15 16 17 18 1 C 0.005624 -0.037658 -0.001814 -0.000049 0.003692 0.000263 2 C 0.000066 0.361927 -0.001009 -0.000009 0.002334 0.000128 3 C 0.361927 0.000066 0.002334 0.000128 -0.001009 -0.000009 4 C -0.037658 0.005624 0.003692 0.000263 -0.001814 -0.000049 5 H -0.000151 -0.008562 -0.000017 -0.000002 0.000050 0.000067 6 H -0.008562 -0.000151 0.000050 0.000067 -0.000017 -0.000002 7 C 0.004169 -0.051338 0.000098 0.000000 -0.000281 0.000004 8 H -0.000119 -0.000679 -0.000025 0.000000 0.000089 -0.000007 9 H -0.000124 -0.000740 -0.000003 0.000000 0.000006 0.000000 10 C -0.051338 0.004169 -0.000281 0.000004 0.000098 0.000000 11 H -0.000679 -0.000119 0.000089 -0.000007 -0.000025 0.000000 12 H -0.000740 -0.000124 0.000006 0.000000 -0.000003 0.000000 13 H 0.594414 0.000008 -0.000004 0.000006 -0.000001 0.000000 14 H 0.000008 0.594414 -0.000001 0.000000 -0.000004 0.000006 15 C -0.000004 -0.000001 5.196713 0.358142 0.466723 -0.030421 16 H 0.000006 0.000000 0.358142 0.507874 -0.030421 -0.001981 17 C -0.000001 -0.000004 0.466723 -0.030421 5.196713 0.358142 18 H 0.000000 0.000006 -0.030421 -0.001981 0.358142 0.507874 19 C 0.000003 -0.000027 -0.025601 0.004259 0.343523 -0.027974 20 C -0.000027 0.000003 0.343523 -0.027974 -0.025601 0.004259 21 O 0.000097 0.000000 -0.067517 -0.000182 0.004243 -0.000036 22 O 0.000000 0.000097 0.004243 -0.000036 -0.067517 -0.000182 23 O -0.000002 -0.000002 -0.095227 0.002407 -0.095227 0.002407 19 20 21 22 23 1 C 0.000551 -0.000032 0.000005 -0.000210 -0.000028 2 C 0.003065 0.000054 0.000012 -0.000337 -0.000365 3 C 0.000054 0.003065 -0.000337 0.000012 -0.000365 4 C -0.000032 0.000551 -0.000210 0.000005 -0.000028 5 H 0.000008 0.000000 0.000000 -0.000001 0.000000 6 H 0.000000 0.000008 -0.000001 0.000000 0.000000 7 C -0.000673 0.000156 -0.000017 -0.001028 0.000317 8 H 0.001286 0.000039 -0.000015 0.002941 0.001070 9 H 0.000031 -0.000004 0.000000 -0.000002 0.000026 10 C 0.000156 -0.000673 -0.001028 -0.000017 0.000317 11 H 0.000039 0.001286 0.002941 -0.000015 0.001070 12 H -0.000004 0.000031 -0.000002 0.000000 0.000026 13 H 0.000003 -0.000027 0.000097 0.000000 -0.000002 14 H -0.000027 0.000003 0.000000 0.000097 -0.000002 15 C -0.025601 0.343523 -0.067517 0.004243 -0.095227 16 H 0.004259 -0.027974 -0.000182 -0.000036 0.002407 17 C 0.343523 -0.025601 0.004243 -0.067517 -0.095227 18 H -0.027974 0.004259 -0.000036 -0.000182 0.002407 19 C 4.296475 -0.039185 -0.000300 0.592204 0.223367 20 C -0.039185 4.296475 0.592204 -0.000300 0.223367 21 O -0.000300 0.592204 7.966761 -0.000029 -0.062463 22 O 0.592204 -0.000300 -0.000029 7.966761 -0.062463 23 O 0.223367 0.223367 -0.062463 -0.062463 8.336664 Mulliken charges: 1 1 C -0.128662 2 C -0.116045 3 C -0.116045 4 C -0.128662 5 H 0.120357 6 H 0.120357 7 C -0.324034 8 H 0.170999 9 H 0.153260 10 C -0.324034 11 H 0.170999 12 H 0.153260 13 H 0.133091 14 H 0.133091 15 C -0.153693 16 H 0.187510 17 C -0.153693 18 H 0.187510 19 C 0.628777 20 C 0.628777 21 O -0.434126 22 O -0.434126 23 O -0.474866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008305 2 C 0.017045 3 C 0.017045 4 C -0.008305 7 C 0.000224 10 C 0.000224 15 C 0.033817 17 C 0.033817 19 C 0.628777 20 C 0.628777 21 O -0.434126 22 O -0.434126 23 O -0.474866 APT charges: 1 1 C -0.514678 2 C -0.542398 3 C -0.542398 4 C -0.514678 5 H 0.534160 6 H 0.534160 7 C -0.907744 8 H 0.269799 9 H 0.642811 10 C -0.907745 11 H 0.269799 12 H 0.642811 13 H 0.528004 14 H 0.528004 15 C -0.500464 16 H 0.608224 17 C -0.500464 18 H 0.608224 19 C -0.266776 20 C -0.266776 21 O 0.279814 22 O 0.279814 23 O -0.261502 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019482 2 C -0.014394 3 C -0.014394 4 C 0.019482 7 C 0.004865 10 C 0.004865 15 C 0.107760 17 C 0.107760 19 C -0.266776 20 C -0.266776 21 O 0.279814 22 O 0.279814 23 O -0.261502 Electronic spatial extent (au): = 2198.4516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0119 Y= 1.4260 Z= 0.0000 Tot= 3.3325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4007 YY= -78.9789 ZZ= -81.2862 XY= -4.8955 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.8212 YY= -3.7569 ZZ= -6.0643 XY= -4.8955 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7333 YYY= -43.2119 ZZZ= 0.0000 XYY= 8.9824 XXY= -8.8008 XXZ= 0.0000 XZZ= 6.3793 YZZ= 12.4874 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.0468 YYYY= -1464.9081 ZZZZ= -853.8232 XXXY= 131.8297 XXXZ= 0.0000 YYYX= 147.7074 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -326.6201 XXZZ= -220.8792 YYZZ= -394.0968 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.7067 N-N= 7.692279435933D+02 E-N=-2.965884817506D+03 KE= 6.070517421930D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 161.038 18.901 110.042 0.000 0.000 247.314 This type of calculation cannot be archived. IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 1 days 3 hours 36 minutes 52.4 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 8 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 3 02:12:33 2015.