Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87747/Gau-1349.inp" -scrdir="/home/scan-user-1/run/87747/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1350. 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 10-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6483390.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=150,recorrect=never,calcall) rb3lyp/6-31g(d) geom=con nectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=150,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=150,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=150,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.39765 -0.77902 -0.57927 C -1.31078 -1.36559 0.298 C -1.31078 1.36559 0.298 C -2.39765 0.77902 -0.57927 H -2.32469 -1.17503 -1.5977 H -3.35705 -1.14218 -0.18776 H -2.3247 1.17503 -1.5977 H -3.35705 1.14218 -0.18776 H -1.15798 2.44027 0.23193 H -1.15798 -2.44027 0.23193 C -0.93289 0.70166 1.46074 H -0.42655 1.2414 2.25643 C -0.93289 -0.70166 1.46074 H -0.42655 -1.2414 2.25643 O 2.06913 0. 0.37789 C 1.50825 -1.14181 -0.20678 O 1.93627 -2.24239 0.01613 C 1.50825 1.14181 -0.20678 O 1.93627 2.24239 0.01613 C 0.38208 -0.69695 -1.05687 H 0.00556 -1.34305 -1.83838 C 0.38208 0.69695 -1.05687 H 0.00556 1.34305 -1.83838 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 = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397653 -0.779023 -0.579273 2 6 0 -1.310783 -1.365591 0.298002 3 6 0 -1.310782 1.365591 0.298001 4 6 0 -2.397653 0.779023 -0.579273 5 1 0 -2.324694 -1.175034 -1.597699 6 1 0 -3.357049 -1.142184 -0.187763 7 1 0 -2.324695 1.175034 -1.597699 8 1 0 -3.357049 1.142184 -0.187762 9 1 0 -1.157984 2.440266 0.231929 10 1 0 -1.157984 -2.440266 0.231930 11 6 0 -0.932887 0.701660 1.460740 12 1 0 -0.426545 1.241399 2.256427 13 6 0 -0.932887 -0.701660 1.460740 14 1 0 -0.426545 -1.241399 2.256427 15 8 0 2.069133 0.000000 0.377888 16 6 0 1.508245 -1.141811 -0.206778 17 8 0 1.936273 -2.242387 0.016126 18 6 0 1.508245 1.141811 -0.206778 19 8 0 1.936273 2.242387 0.016126 20 6 0 0.382077 -0.696950 -1.056870 21 1 0 0.005561 -1.343053 -1.838380 22 6 0 0.382077 0.696950 -1.056870 23 1 0 0.005561 1.343052 -1.838381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514912 0.000000 3 C 2.559349 2.731182 0.000000 4 C 1.558046 2.559349 1.514913 0.000000 5 H 1.095143 2.158242 3.328133 2.204734 0.000000 6 H 1.098001 2.114966 3.272936 2.182832 1.747786 7 H 2.204734 3.328134 2.158242 1.095143 2.350068 8 H 2.182833 3.272935 2.114967 1.098002 2.902271 9 H 3.543819 3.809496 1.087492 2.225883 4.216532 10 H 2.225884 1.087492 3.809496 3.543819 2.511885 11 C 2.915410 2.401727 1.391248 2.512604 3.848786 12 H 4.001071 3.378417 2.152378 3.484287 4.929138 13 C 2.512604 1.391247 2.401727 2.915410 3.393414 14 H 3.484287 2.152378 3.378417 4.001071 4.296704 15 O 4.634135 3.646238 3.646237 4.634135 4.958766 16 C 3.940356 2.872595 3.806413 4.368569 4.077645 17 O 4.612900 3.375144 4.862132 5.316609 4.679692 18 C 4.368569 3.806414 2.872593 3.940356 4.689760 19 O 5.316609 4.862132 3.375143 4.612900 5.695528 20 C 2.821654 2.269038 2.992578 3.183315 2.801369 21 H 2.771086 2.509462 3.692375 3.444415 2.348669 22 C 3.183315 2.992579 2.269037 2.821654 3.335181 23 H 3.444415 3.692376 2.509461 2.771086 3.439298 6 7 8 9 10 6 H 0.000000 7 H 2.902270 0.000000 8 H 2.284368 1.747786 0.000000 9 H 4.224450 2.511885 2.587865 0.000000 10 H 2.587865 4.216533 4.224450 4.880532 0.000000 11 C 3.463219 3.393414 2.964487 2.140887 3.381175 12 H 4.499265 4.296704 3.817297 2.463915 4.264768 13 C 2.964487 3.848787 3.463218 3.381175 2.140886 14 H 3.817298 4.929139 4.499265 4.264769 2.463914 15 O 5.573867 4.958767 5.573867 4.048517 4.048517 16 C 4.865331 4.689761 5.374763 4.486927 2.997870 17 O 5.410293 5.695529 6.286187 5.616782 3.108079 18 C 5.374763 4.077646 4.865331 2.997870 4.486927 19 O 6.286187 4.679692 5.410293 3.108079 5.616782 20 C 3.864537 3.335181 4.256621 3.724905 2.659313 21 H 3.751271 3.439300 4.495341 4.466936 2.616084 22 C 4.256621 2.801370 3.864537 2.659312 3.724905 23 H 4.495340 2.348670 3.751271 2.616085 4.466936 11 12 13 14 15 11 C 0.000000 12 H 1.086655 0.000000 13 C 1.403320 2.159856 0.000000 14 H 2.159856 2.482798 1.086655 0.000000 15 O 3.267571 3.361308 3.267571 3.361308 0.000000 16 C 3.483981 3.935795 2.988892 3.133801 1.400058 17 O 4.357339 4.768503 3.562700 3.406440 2.275263 18 C 2.988892 3.133801 3.483981 3.935795 1.400058 19 O 3.562700 3.406440 4.357339 4.768503 2.275263 20 C 3.166007 3.922882 2.840337 3.453727 2.321729 21 H 3.993210 4.861435 3.489450 4.118798 3.312697 22 C 2.840337 3.453727 3.166007 3.922882 2.321729 23 H 3.489451 4.118799 3.993211 4.861436 3.312698 16 17 18 19 20 16 C 0.000000 17 O 1.201733 0.000000 18 C 2.283622 3.418434 0.000000 19 O 3.418434 4.484774 1.201733 0.000000 20 C 1.479463 2.440332 2.317747 3.493787 0.000000 21 H 2.227259 2.824118 3.330876 4.474620 1.081652 22 C 2.317747 3.493787 1.479463 2.440332 1.393900 23 H 3.330876 4.474619 2.227260 2.824119 2.216784 21 22 23 21 H 0.000000 22 C 2.216785 0.000000 23 H 2.686105 1.081652 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): 1.2240362 0.8479308 0.6468204 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 813.3946209085 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.683395769 A.U. after 17 cycles NFock= 17 Conv=0.50D-09 -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=274643706. 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= 1.58D-01 1.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-02 2.05D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.74D-05 1.61D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.60D-07 7.32D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.44D-10 2.64D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.65D-13 7.49D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.34D-16 1.73D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20127 -19.14543 -19.14543 -10.32360 -10.32359 Alpha occ. eigenvalues -- -10.23148 -10.23146 -10.22561 -10.22505 -10.21706 Alpha occ. eigenvalues -- -10.21688 -10.20984 -10.20932 -1.12093 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87274 -0.81558 -0.77179 -0.77021 Alpha occ. eigenvalues -- -0.68414 -0.64121 -0.62292 -0.61479 -0.57390 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43493 -0.42617 Alpha occ. eigenvalues -- -0.42028 -0.39955 -0.38854 -0.38176 -0.36453 Alpha occ. eigenvalues -- -0.35780 -0.34489 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26657 -0.24224 Alpha virt. eigenvalues -- -0.06775 -0.05264 0.01827 0.05337 0.05759 Alpha virt. eigenvalues -- 0.09717 0.10260 0.10575 0.12018 0.13759 Alpha virt. eigenvalues -- 0.14171 0.15262 0.16668 0.17506 0.17706 Alpha virt. eigenvalues -- 0.19840 0.21249 0.22064 0.22444 0.25424 Alpha virt. eigenvalues -- 0.27491 0.27660 0.30575 0.32445 0.38994 Alpha virt. eigenvalues -- 0.39925 0.42230 0.44301 0.45572 0.46119 Alpha virt. eigenvalues -- 0.48472 0.49907 0.52368 0.54085 0.54213 Alpha virt. eigenvalues -- 0.55881 0.56261 0.57120 0.59322 0.61795 Alpha virt. eigenvalues -- 0.62010 0.63285 0.64370 0.65599 0.67823 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72979 0.75264 0.77413 Alpha virt. eigenvalues -- 0.77517 0.78682 0.81830 0.82097 0.82289 Alpha virt. eigenvalues -- 0.82949 0.83577 0.84458 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86569 0.87616 0.89296 0.90769 0.92062 Alpha virt. eigenvalues -- 0.94366 0.94389 0.97264 0.99765 1.03092 Alpha virt. eigenvalues -- 1.04349 1.04437 1.07571 1.07803 1.08164 Alpha virt. eigenvalues -- 1.14986 1.15949 1.18246 1.19674 1.23772 Alpha virt. eigenvalues -- 1.24275 1.31781 1.35119 1.35613 1.37413 Alpha virt. eigenvalues -- 1.38488 1.40377 1.43685 1.45288 1.48607 Alpha virt. eigenvalues -- 1.50196 1.51635 1.52382 1.61579 1.63357 Alpha virt. eigenvalues -- 1.69149 1.71399 1.72031 1.73006 1.76317 Alpha virt. eigenvalues -- 1.77759 1.77917 1.79650 1.80460 1.82044 Alpha virt. eigenvalues -- 1.82444 1.84886 1.86001 1.86511 1.89835 Alpha virt. eigenvalues -- 1.92878 1.95323 1.96031 1.98625 2.01087 Alpha virt. eigenvalues -- 2.04068 2.05351 2.07172 2.08652 2.08801 Alpha virt. eigenvalues -- 2.13533 2.14460 2.22492 2.22562 2.26004 Alpha virt. eigenvalues -- 2.26710 2.29471 2.29544 2.31465 2.37112 Alpha virt. eigenvalues -- 2.37558 2.38755 2.41450 2.42277 2.46735 Alpha virt. eigenvalues -- 2.52133 2.57987 2.58164 2.62364 2.64355 Alpha virt. eigenvalues -- 2.65799 2.67077 2.67368 2.69233 2.69764 Alpha virt. eigenvalues -- 2.72650 2.81366 2.83421 2.89753 2.92092 Alpha virt. eigenvalues -- 2.99346 3.03270 3.08488 3.14582 3.23706 Alpha virt. eigenvalues -- 4.03913 4.09597 4.10944 4.17769 4.30249 Alpha virt. eigenvalues -- 4.34200 4.40753 4.41732 4.50944 4.54866 Alpha virt. eigenvalues -- 4.55469 4.74082 4.93965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061438 0.372835 -0.031946 0.327491 0.364435 0.375153 2 C 0.372835 4.989139 -0.021633 -0.031946 -0.033846 -0.035591 3 C -0.031946 -0.021633 4.989139 0.372835 0.001400 0.001682 4 C 0.327491 -0.031946 0.372835 5.061438 -0.029480 -0.032120 5 H 0.364435 -0.033846 0.001400 -0.029480 0.587124 -0.037949 6 H 0.375153 -0.035591 0.001682 -0.032120 -0.037949 0.570704 7 H -0.029480 0.001400 -0.033846 0.364435 -0.009556 0.004234 8 H -0.032120 0.001682 -0.035591 0.375153 0.004234 -0.011445 9 H 0.004713 0.000226 0.364716 -0.045654 -0.000143 -0.000094 10 H -0.045654 0.364716 0.000226 0.004713 -0.001299 -0.000720 11 C -0.028380 -0.042792 0.546595 -0.031219 0.000743 0.001667 12 H -0.000087 0.005498 -0.047001 0.005057 0.000012 -0.000002 13 C -0.031219 0.546595 -0.042792 -0.028380 0.003594 -0.005811 14 H 0.005057 -0.047001 0.005498 -0.000087 -0.000151 -0.000088 15 O -0.000007 -0.002034 -0.002034 -0.000007 0.000000 0.000000 16 C 0.000739 -0.005502 0.000233 0.000133 0.000255 -0.000028 17 O 0.000089 -0.002602 0.000023 0.000000 0.000004 -0.000001 18 C 0.000133 0.000233 -0.005502 0.000739 -0.000019 0.000002 19 O 0.000000 0.000023 -0.002602 0.000089 0.000000 0.000000 20 C -0.012715 0.100453 -0.018676 -0.010341 -0.005198 0.002097 21 H -0.003129 -0.009852 0.000941 -0.000388 0.004548 0.000061 22 C -0.010341 -0.018676 0.100453 -0.012715 0.001200 0.000186 23 H -0.000388 0.000941 -0.009852 -0.003129 -0.000242 0.000014 7 8 9 10 11 12 1 C -0.029480 -0.032120 0.004713 -0.045654 -0.028380 -0.000087 2 C 0.001400 0.001682 0.000226 0.364716 -0.042792 0.005498 3 C -0.033846 -0.035591 0.364716 0.000226 0.546595 -0.047001 4 C 0.364435 0.375153 -0.045654 0.004713 -0.031219 0.005057 5 H -0.009556 0.004234 -0.000143 -0.001299 0.000743 0.000012 6 H 0.004234 -0.011445 -0.000094 -0.000720 0.001667 -0.000002 7 H 0.587124 -0.037949 -0.001299 -0.000143 0.003594 -0.000151 8 H -0.037949 0.570704 -0.000720 -0.000094 -0.005811 -0.000088 9 H -0.001299 -0.000720 0.559469 -0.000004 -0.038226 -0.006577 10 H -0.000143 -0.000094 -0.000004 0.559469 0.006670 -0.000121 11 C 0.003594 -0.005811 -0.038226 0.006670 4.896174 0.372211 12 H -0.000151 -0.000088 -0.006577 -0.000121 0.372211 0.557544 13 C 0.000743 0.001667 0.006670 -0.038226 0.512081 -0.045376 14 H 0.000012 -0.000002 -0.000121 -0.006577 -0.045376 -0.006162 15 O 0.000000 0.000000 0.000071 0.000071 0.003599 -0.000308 16 C -0.000019 0.000002 -0.000021 -0.000207 -0.000918 -0.000066 17 O 0.000000 0.000000 0.000000 0.002782 0.000145 0.000002 18 C 0.000255 -0.000028 -0.000207 -0.000021 -0.002574 0.001554 19 O 0.000004 -0.000001 0.002782 0.000000 -0.002287 0.000302 20 C 0.001200 0.000186 0.001414 -0.013620 -0.029991 -0.000076 21 H -0.000242 0.000014 -0.000042 -0.000242 0.000616 0.000007 22 C -0.005198 0.002097 -0.013620 0.001414 -0.003716 0.000664 23 H 0.004548 0.000061 -0.000242 -0.000042 0.000291 -0.000073 13 14 15 16 17 18 1 C -0.031219 0.005057 -0.000007 0.000739 0.000089 0.000133 2 C 0.546595 -0.047001 -0.002034 -0.005502 -0.002602 0.000233 3 C -0.042792 0.005498 -0.002034 0.000233 0.000023 -0.005502 4 C -0.028380 -0.000087 -0.000007 0.000133 0.000000 0.000739 5 H 0.003594 -0.000151 0.000000 0.000255 0.000004 -0.000019 6 H -0.005811 -0.000088 0.000000 -0.000028 -0.000001 0.000002 7 H 0.000743 0.000012 0.000000 -0.000019 0.000000 0.000255 8 H 0.001667 -0.000002 0.000000 0.000002 0.000000 -0.000028 9 H 0.006670 -0.000121 0.000071 -0.000021 0.000000 -0.000207 10 H -0.038226 -0.006577 0.000071 -0.000207 0.002782 -0.000021 11 C 0.512081 -0.045376 0.003599 -0.000918 0.000145 -0.002574 12 H -0.045376 -0.006162 -0.000308 -0.000066 0.000002 0.001554 13 C 4.896173 0.372211 0.003599 -0.002574 -0.002287 -0.000918 14 H 0.372211 0.557544 -0.000308 0.001554 0.000302 -0.000066 15 O 0.003599 -0.000308 8.360847 0.215466 -0.065070 0.215466 16 C -0.002574 0.001554 0.215466 4.305779 0.610135 -0.025505 17 O -0.002287 0.000302 -0.065070 0.610135 7.984677 0.000060 18 C -0.000918 -0.000066 0.215466 -0.025505 0.000060 4.305779 19 O 0.000145 0.000002 -0.065070 0.000060 -0.000027 0.610135 20 C -0.003716 0.000664 -0.099415 0.325394 -0.074190 -0.030402 21 H 0.000291 -0.000073 0.002655 -0.026622 0.000416 0.003712 22 C -0.029991 -0.000076 -0.099415 -0.030402 0.003665 0.325394 23 H 0.000616 0.000007 0.002655 0.003712 -0.000034 -0.026622 19 20 21 22 23 1 C 0.000000 -0.012715 -0.003129 -0.010341 -0.000388 2 C 0.000023 0.100453 -0.009852 -0.018676 0.000941 3 C -0.002602 -0.018676 0.000941 0.100453 -0.009852 4 C 0.000089 -0.010341 -0.000388 -0.012715 -0.003129 5 H 0.000000 -0.005198 0.004548 0.001200 -0.000242 6 H 0.000000 0.002097 0.000061 0.000186 0.000014 7 H 0.000004 0.001200 -0.000242 -0.005198 0.004548 8 H -0.000001 0.000186 0.000014 0.002097 0.000061 9 H 0.002782 0.001414 -0.000042 -0.013620 -0.000242 10 H 0.000000 -0.013620 -0.000242 0.001414 -0.000042 11 C -0.002287 -0.029991 0.000616 -0.003716 0.000291 12 H 0.000302 -0.000076 0.000007 0.000664 -0.000073 13 C 0.000145 -0.003716 0.000291 -0.029991 0.000616 14 H 0.000002 0.000664 -0.000073 -0.000076 0.000007 15 O -0.065070 -0.099415 0.002655 -0.099415 0.002655 16 C 0.000060 0.325394 -0.026622 -0.030402 0.003712 17 O -0.000027 -0.074190 0.000416 0.003665 -0.000034 18 C 0.610135 -0.030402 0.003712 0.325394 -0.026622 19 O 7.984677 0.003665 -0.000034 -0.074190 0.000416 20 C 0.003665 5.396963 0.356143 0.368585 -0.030391 21 H -0.000034 0.356143 0.527651 -0.030391 -0.002600 22 C -0.074190 0.368585 -0.030391 5.396963 0.356143 23 H 0.000416 -0.030391 -0.002600 0.356143 0.527651 Mulliken charges: 1 1 C -0.286619 2 C -0.132266 3 C -0.132266 4 C -0.286619 5 H 0.150333 6 H 0.168049 7 H 0.150333 8 H 0.168049 9 H 0.166908 10 H 0.166908 11 C -0.113099 12 H 0.163237 13 C -0.113098 14 H 0.163237 15 O -0.470762 16 C 0.628400 17 O -0.458088 18 C 0.628400 19 O -0.458088 20 C -0.228035 21 H 0.176560 22 C -0.228035 23 H 0.176560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031763 2 C 0.034642 3 C 0.034642 4 C 0.031763 11 C 0.050138 13 C 0.050138 15 O -0.470762 16 C 0.628400 17 O -0.458088 18 C 0.628400 19 O -0.458088 20 C -0.051474 22 C -0.051474 APT charges: 1 1 C -0.989627 2 C -0.520773 3 C -0.520774 4 C -0.989627 5 H 0.428210 6 H 0.630902 7 H 0.428210 8 H 0.630902 9 H 0.504771 10 H 0.504771 11 C -0.452033 12 H 0.499621 13 C -0.452033 14 H 0.499621 15 O -0.173392 16 C -0.389502 17 O 0.420126 18 C -0.389502 19 O 0.420126 20 C -0.567870 21 H 0.522871 22 C -0.567870 23 H 0.522871 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069485 2 C -0.016002 3 C -0.016003 4 C 0.069485 11 C 0.047589 13 C 0.047588 15 O -0.173392 16 C -0.389502 17 O 0.420126 18 C -0.389502 19 O 0.420126 20 C -0.044998 22 C -0.044999 Electronic spatial extent (au): = 1919.6773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9139 Y= 0.0000 Z= -1.5527 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1652 YY= -82.0840 ZZ= -69.1623 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6947 YY= -4.6135 ZZ= 8.3082 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7904 YYY= 0.0000 ZZZ= 1.7479 XYY= -27.6176 XXY= 0.0000 XXZ= -9.5751 XZZ= 7.9248 YZZ= 0.0000 YYZ= -1.0099 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3308 YYYY= -846.9603 ZZZZ= -371.7427 XXXY= 0.0000 XXXZ= -3.5669 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 14.3888 ZZZY= 0.0000 XXYY= -393.3908 XXZZ= -282.7495 YYZZ= -183.2075 XXYZ= 0.0000 YYXZ= 1.2217 ZZXY= 0.0000 N-N= 8.133946209085D+02 E-N=-3.054160960097D+03 KE= 6.071007548766D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 182.075 0.000 232.724 -16.712 0.000 170.760 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001203 0.000004713 0.000001266 2 6 -0.000002519 -0.000001470 0.000005148 3 6 -0.000002649 0.000001155 0.000005519 4 6 0.000001075 -0.000004674 0.000001372 5 1 -0.000000547 -0.000000444 -0.000002002 6 1 -0.000002208 -0.000001456 0.000002428 7 1 -0.000000543 0.000000449 -0.000002050 8 1 -0.000001993 0.000001400 0.000002366 9 1 0.000000723 -0.000000197 0.000000007 10 1 0.000000633 0.000000280 -0.000000010 11 6 0.000001730 0.000002481 -0.000003193 12 1 0.000001149 -0.000000207 -0.000000371 13 6 0.000001720 -0.000002237 -0.000002844 14 1 0.000001148 0.000000212 -0.000000364 15 8 -0.000003006 0.000000027 -0.000000483 16 6 -0.000002611 0.000007738 -0.000004992 17 8 0.000002931 -0.000007508 0.000001051 18 6 -0.000002528 -0.000007712 -0.000004983 19 8 0.000002912 0.000007487 0.000001044 20 6 0.000003854 0.000005173 -0.000000299 21 1 -0.000002091 -0.000000301 0.000000864 22 6 0.000003640 -0.000005250 -0.000000444 23 1 -0.000002026 0.000000343 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007738 RMS 0.000002982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2749 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478998 -0.779176 -0.591363 2 6 0 -1.406307 -1.370605 0.298250 3 6 0 -1.406306 1.370605 0.298250 4 6 0 -2.478998 0.779176 -0.591363 5 1 0 -2.398722 -1.175375 -1.609255 6 1 0 -3.442930 -1.140949 -0.209333 7 1 0 -2.398723 1.175375 -1.609255 8 1 0 -3.442930 1.140949 -0.209332 9 1 0 -1.247448 2.444008 0.226745 10 1 0 -1.247448 -2.444008 0.226746 11 6 0 -1.013908 0.704797 1.447000 12 1 0 -0.495349 1.240879 2.237386 13 6 0 -1.013908 -0.704797 1.447000 14 1 0 -0.495349 -1.240879 2.237386 15 8 0 1.988809 0.000000 0.367091 16 6 0 1.429587 -1.141115 -0.220256 17 8 0 1.854881 -2.242501 0.004106 18 6 0 1.429587 1.141115 -0.220256 19 8 0 1.854881 2.242501 0.004106 20 6 0 0.315667 -0.692536 -1.082884 21 1 0 -0.082132 -1.346966 -1.846590 22 6 0 0.315667 0.692536 -1.082884 23 1 0 -0.082132 1.346965 -1.846591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513891 0.000000 3 C 2.561960 2.741210 0.000000 4 C 1.558353 2.561960 1.513892 0.000000 5 H 1.095227 2.159069 3.332488 2.205180 0.000000 6 H 1.098176 2.111448 3.273130 2.182199 1.746808 7 H 2.205180 3.332489 2.159069 1.095227 2.350750 8 H 2.182199 3.273129 2.111449 1.098176 2.900950 9 H 3.546115 3.818589 1.087447 2.226585 4.218561 10 H 2.226585 1.087447 3.818589 3.546115 2.511127 11 C 2.916092 2.404349 1.384523 2.511364 3.846226 12 H 4.002164 3.377861 2.146374 3.485664 4.925217 13 C 2.511364 1.384523 2.404350 2.916092 3.388193 14 H 3.485664 2.146374 3.377861 4.002164 4.292292 15 O 4.635413 3.661982 3.661981 4.635413 4.953572 16 C 3.942811 2.892025 3.823595 4.370616 4.072646 17 O 4.612853 3.388521 4.876105 5.316731 4.672775 18 C 4.370615 3.823595 2.892024 3.942811 4.685231 19 O 5.316731 4.876105 3.388520 4.612853 5.690162 20 C 2.838882 2.309221 3.021469 3.196511 2.806796 21 H 2.764589 2.520782 3.706611 3.441082 2.335029 22 C 3.196511 3.021470 2.309220 2.838882 3.336775 23 H 3.441082 3.706612 2.520781 2.764589 3.432946 6 7 8 9 10 6 H 0.000000 7 H 2.900949 0.000000 8 H 2.281898 1.746808 0.000000 9 H 4.226371 2.511127 2.590032 0.000000 10 H 2.590032 4.218562 4.226371 4.888015 0.000000 11 C 3.471363 3.388193 2.972173 2.137386 3.385045 12 H 4.510850 4.292292 3.832055 2.460863 4.264589 13 C 2.972173 3.846226 3.471363 3.385045 2.137385 14 H 3.832056 4.925217 4.510850 4.264589 2.460863 15 O 5.580126 4.953573 5.580126 4.057860 4.057860 16 C 4.872529 4.685232 5.380460 4.496602 3.010624 17 O 5.415327 5.690163 6.289681 5.624711 3.116829 18 C 5.380460 4.072646 4.872529 3.010624 4.496602 19 O 6.289681 4.672776 5.415327 3.116828 5.624711 20 C 3.884741 3.336776 4.272213 3.741171 2.688142 21 H 3.744064 3.432947 4.490579 4.475283 2.619195 22 C 4.272213 2.806797 3.884741 2.688142 3.741172 23 H 4.490578 2.335030 3.744065 2.619196 4.475283 11 12 13 14 15 11 C 0.000000 12 H 1.086737 0.000000 13 C 1.409593 2.163162 0.000000 14 H 2.163162 2.481759 1.086737 0.000000 15 O 3.267912 3.347958 3.267912 3.347958 0.000000 16 C 3.486803 3.926739 2.990114 3.123353 1.399946 17 O 4.358722 4.758682 3.560397 3.393282 2.275633 18 C 2.990114 3.123353 3.486803 3.926739 1.399946 19 O 3.560397 3.393282 4.358722 4.758682 2.275633 20 C 3.181292 3.926835 2.858011 3.461592 2.319792 21 H 3.990698 4.852479 3.482574 4.106198 3.317152 22 C 2.858011 3.461592 3.181292 3.926835 2.319792 23 H 3.482575 4.106199 3.990698 4.852479 3.317152 16 17 18 19 20 16 C 0.000000 17 O 1.201776 0.000000 18 C 2.282230 3.417612 0.000000 19 O 3.417612 4.485002 1.201776 0.000000 20 C 1.478569 2.439901 2.312406 3.487861 0.000000 21 H 2.229940 2.824726 3.334787 4.478992 1.081559 22 C 2.312406 3.487861 1.478569 2.439901 1.385073 23 H 3.334787 4.478991 2.229940 2.824727 2.213833 21 22 23 21 H 0.000000 22 C 2.213834 0.000000 23 H 2.693931 1.081559 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): 1.2210249 0.8449019 0.6453625 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 812.5620730272 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= 8.19D-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= -0.152628 0.000000 -0.023937 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.683660775 A.U. after 14 cycles NFock= 14 Conv=0.76D-09 -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=274643706. 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= 1.58D-01 1.46D-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= 1.06D-02 2.19D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.92D-05 1.66D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-07 7.53D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-10 2.69D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.39D-13 7.42D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.17D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000165947 -0.000051213 0.000164710 2 6 -0.002332327 -0.000842886 0.001837856 3 6 -0.002332457 0.000842573 0.001838229 4 6 -0.000166076 0.000051252 0.000164816 5 1 0.000103177 -0.000005656 0.000032128 6 1 -0.000053102 0.000028251 -0.000150679 7 1 0.000103181 0.000005661 0.000032080 8 1 -0.000052887 -0.000028307 -0.000150740 9 1 -0.000157934 0.000048073 0.000126582 10 1 -0.000158024 -0.000047990 0.000126565 11 6 0.000059233 0.000413559 -0.000020544 12 1 0.000105182 -0.000024863 -0.000120284 13 6 0.000059223 -0.000413314 -0.000020196 14 1 0.000105181 0.000024869 -0.000120277 15 8 0.000100001 0.000000026 0.000380453 16 6 0.000431642 0.000108918 -0.000121663 17 8 -0.000182834 0.000011756 0.000132505 18 6 0.000431724 -0.000108892 -0.000121655 19 8 -0.000182852 -0.000011778 0.000132497 20 6 0.002116848 0.000123845 -0.002282466 21 1 0.000026171 0.000123288 0.000211295 22 6 0.002116638 -0.000123925 -0.002282615 23 1 0.000026237 -0.000123246 0.000211401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002332457 RMS 0.000760936 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 = 0.000002802 at pt 18 Maximum DWI gradient std dev = 0.047323284 at pt 21 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27489 NET REACTION COORDINATE UP TO THIS POINT = 0.27489 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.480024 -0.779327 -0.590555 2 6 0 -1.421241 -1.375649 0.310825 3 6 0 -1.421240 1.375649 0.310824 4 6 0 -2.480024 0.779327 -0.590555 5 1 0 -2.391648 -1.175534 -1.607874 6 1 0 -3.448632 -1.139880 -0.218972 7 1 0 -2.391648 1.175534 -1.607874 8 1 0 -3.448631 1.139881 -0.218971 9 1 0 -1.258531 2.448185 0.235494 10 1 0 -1.258532 -2.448185 0.235495 11 6 0 -1.013907 0.707712 1.446121 12 1 0 -0.484712 1.240686 2.231504 13 6 0 -1.013907 -0.707712 1.446121 14 1 0 -0.484713 -1.240685 2.231504 15 8 0 1.989364 0.000000 0.368889 16 6 0 1.432079 -1.140415 -0.221261 17 8 0 1.854194 -2.242626 0.004892 18 6 0 1.432079 1.140415 -0.221261 19 8 0 1.854194 2.242626 0.004892 20 6 0 0.330013 -0.688872 -1.096459 21 1 0 -0.087029 -1.350118 -1.843211 22 6 0 0.330013 0.688872 -1.096459 23 1 0 -0.087029 1.350118 -1.843211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512979 0.000000 3 C 2.564650 2.751298 0.000000 4 C 1.558655 2.564650 1.512979 0.000000 5 H 1.095321 2.159430 3.336409 2.205500 0.000000 6 H 1.098305 2.108692 3.273971 2.181659 1.745719 7 H 2.205500 3.336409 2.159430 1.095321 2.351068 8 H 2.181659 3.273971 2.108692 1.098305 2.899553 9 H 3.548414 3.828036 1.087420 2.226991 4.220581 10 H 2.226991 1.087420 3.828036 3.548414 2.510299 11 C 2.916990 2.407325 1.378752 2.510513 3.843393 12 H 4.003215 3.378062 2.141100 3.486851 4.920908 13 C 2.510513 1.378752 2.407325 2.916990 3.382885 14 H 3.486851 2.141100 3.378062 4.003215 4.287361 15 O 4.637166 3.678044 3.678043 4.637166 4.948003 16 C 3.946050 2.912024 3.841240 4.373367 4.067532 17 O 4.613160 3.402017 4.890192 5.317161 4.665498 18 C 4.373367 3.841240 2.912024 3.946050 4.680513 19 O 5.317161 4.890193 3.402016 4.613160 5.684365 20 C 2.856647 2.349255 3.051160 3.210585 2.811730 21 H 2.760683 2.533899 3.721531 3.439493 2.323172 22 C 3.210585 3.051161 2.349255 2.856647 3.338412 23 H 3.439493 3.721532 2.533898 2.760684 3.427181 6 7 8 9 10 6 H 0.000000 7 H 2.899553 0.000000 8 H 2.279761 1.745719 0.000000 9 H 4.228155 2.510299 2.591281 0.000000 10 H 2.591281 4.220581 4.228155 4.896370 0.000000 11 C 3.480520 3.382885 2.981138 2.134175 3.388974 12 H 4.522913 4.287361 3.847051 2.457825 4.265045 13 C 2.981138 3.843393 3.480519 3.388974 2.134175 14 H 3.847052 4.920908 4.522912 4.265045 2.457825 15 O 5.587191 4.948003 5.587190 4.069425 4.069426 16 C 4.880711 4.680513 5.387122 4.508443 3.026264 17 O 5.420897 5.684365 6.293761 5.634354 3.128017 18 C 5.387123 4.067532 4.880711 3.026263 4.508443 19 O 6.293761 4.665498 5.420896 3.128016 5.634354 20 C 3.905323 3.338412 4.288645 3.760146 2.718963 21 H 3.739348 3.427181 4.487607 4.485593 2.626631 22 C 4.288645 2.811730 3.905323 2.718962 3.760146 23 H 4.487607 2.323173 3.739348 2.626630 4.485593 11 12 13 14 15 11 C 0.000000 12 H 1.086708 0.000000 13 C 1.415424 2.166363 0.000000 14 H 2.166363 2.481371 1.086708 0.000000 15 O 3.268167 3.336118 3.268168 3.336119 0.000000 16 C 3.489783 3.919156 2.991696 3.114515 1.399782 17 O 4.359775 4.749920 3.557963 3.381149 2.275991 18 C 2.991695 3.114514 3.489783 3.919156 1.399782 19 O 3.557963 3.381148 4.359775 4.749920 2.275991 20 C 3.197073 3.932213 2.875967 3.470391 2.318454 21 H 3.989169 4.844968 3.477282 4.095538 3.320785 22 C 2.875967 3.470390 3.197073 3.932214 2.318454 23 H 3.477282 4.095538 3.989170 4.844968 3.320785 16 17 18 19 20 16 C 0.000000 17 O 1.201747 0.000000 18 C 2.280830 3.416766 0.000000 19 O 3.416767 4.485253 1.201747 0.000000 20 C 1.477975 2.439314 2.307988 3.482783 0.000000 21 H 2.232126 2.824961 3.337839 4.482371 1.081116 22 C 2.307988 3.482783 1.477975 2.439314 1.377743 23 H 3.337839 4.482371 2.232126 2.824961 2.211118 21 22 23 21 H 0.000000 22 C 2.211118 0.000000 23 H 2.700236 1.081116 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): 1.2178374 0.8416634 0.6437884 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 811.6551437248 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= 8.17D-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= -0.000079 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.684373163 A.U. after 14 cycles NFock= 14 Conv=0.70D-09 -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=274643706. 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= 1.58D-01 1.46D-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= 1.11D-02 2.33D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.11D-05 1.70D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-07 7.64D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-10 2.71D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-13 8.44D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-16 1.64D-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 -0.000346859 -0.000075517 0.000277645 2 6 -0.004060805 -0.001395682 0.003258567 3 6 -0.004060824 0.001395699 0.003258573 4 6 -0.000346861 0.000075521 0.000277644 5 1 0.000173770 -0.000003860 0.000053511 6 1 -0.000106945 0.000040360 -0.000252188 7 1 0.000173772 0.000003860 0.000053513 8 1 -0.000106945 -0.000040361 -0.000252193 9 1 -0.000285077 0.000100395 0.000221064 10 1 -0.000285075 -0.000100397 0.000221064 11 6 0.000062361 0.000688714 -0.000113087 12 1 0.000204154 -0.000019137 -0.000161144 13 6 0.000062356 -0.000688718 -0.000113096 14 1 0.000204154 0.000019135 -0.000161143 15 8 0.000206520 -0.000000002 0.000649026 16 6 0.000758219 0.000176864 -0.000267113 17 8 -0.000287751 -0.000007002 0.000289682 18 6 0.000758219 -0.000176867 -0.000267114 19 8 -0.000287755 0.000006998 0.000289676 20 6 0.003796771 0.000524095 -0.003828472 21 1 -0.000011085 0.000071056 0.000197029 22 6 0.003796770 -0.000524091 -0.003828480 23 1 -0.000011083 -0.000071062 0.000197035 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060824 RMS 0.001324640 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 = 0.000002860 at pt 14 Maximum DWI gradient std dev = 0.028994047 at pt 12 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27481 NET REACTION COORDINATE UP TO THIS POINT = 0.54970 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481338 -0.779483 -0.589605 2 6 0 -1.436228 -1.380632 0.323168 3 6 0 -1.436227 1.380632 0.323167 4 6 0 -2.481338 0.779483 -0.589605 5 1 0 -2.384306 -1.175590 -1.606285 6 1 0 -3.454674 -1.138910 -0.229103 7 1 0 -2.384306 1.175590 -1.606286 8 1 0 -3.454674 1.138910 -0.229103 9 1 0 -1.271151 2.452624 0.245108 10 1 0 -1.271152 -2.452624 0.245109 11 6 0 -1.013809 0.710418 1.445396 12 1 0 -0.474951 1.240641 2.226028 13 6 0 -1.013809 -0.710418 1.445397 14 1 0 -0.474952 -1.240640 2.226029 15 8 0 1.989984 0.000000 0.370668 16 6 0 1.434838 -1.139732 -0.222399 17 8 0 1.853490 -2.242763 0.005811 18 6 0 1.434838 1.139732 -0.222399 19 8 0 1.853490 2.242762 0.005811 20 6 0 0.344397 -0.685669 -1.110135 21 1 0 -0.090416 -1.352854 -1.840780 22 6 0 0.344397 0.685669 -1.110135 23 1 0 -0.090416 1.352854 -1.840780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512213 0.000000 3 C 2.567393 2.761264 0.000000 4 C 1.558966 2.567393 1.512213 0.000000 5 H 1.095425 2.159557 3.340047 2.205757 0.000000 6 H 1.098423 2.106552 3.275244 2.181187 1.744610 7 H 2.205757 3.340047 2.159557 1.095425 2.351179 8 H 2.181187 3.275244 2.106552 1.098423 2.898142 9 H 3.550748 3.837603 1.087432 2.227262 4.222642 10 H 2.227262 1.087432 3.837603 3.550748 2.509500 11 C 2.917992 2.410462 1.373689 2.509908 3.840319 12 H 4.004282 3.378757 2.136476 3.487985 4.916343 13 C 2.509908 1.373689 2.410462 2.917992 3.377486 14 H 3.487985 2.136476 3.378757 4.004282 4.282113 15 O 4.639228 3.694229 3.694228 4.639228 4.942142 16 C 3.949817 2.932353 3.859131 4.376603 4.062301 17 O 4.613723 3.415586 4.904278 5.317821 4.657964 18 C 4.376603 3.859131 2.932352 3.949817 4.675651 19 O 5.317821 4.904278 3.415585 4.613723 5.678283 20 C 2.874810 2.389133 3.081327 3.225275 2.816382 21 H 2.758750 2.548460 3.737087 3.439303 2.312648 22 C 3.225275 3.081328 2.389132 2.874809 3.340100 23 H 3.439303 3.737088 2.548460 2.758750 3.421980 6 7 8 9 10 6 H 0.000000 7 H 2.898142 0.000000 8 H 2.277820 1.744610 0.000000 9 H 4.229866 2.509500 2.592005 0.000000 10 H 2.592005 4.222642 4.229865 4.905248 0.000000 11 C 3.490242 3.377486 2.990882 2.131243 3.392897 12 H 4.535271 4.282114 3.862223 2.454971 4.265932 13 C 2.990882 3.840319 3.490241 3.392897 2.131243 14 H 3.862223 4.916344 4.535270 4.265932 2.454971 15 O 5.594742 4.942142 5.594742 4.082417 4.082418 16 C 4.889517 4.675652 5.394403 4.521721 3.043786 17 O 5.426812 5.678284 6.298214 5.645113 3.140811 18 C 5.394403 4.062301 4.889517 3.043785 4.521721 19 O 6.298214 4.657964 5.426811 3.140810 5.645113 20 C 3.926142 3.340101 4.305607 3.780947 2.751148 21 H 3.736510 3.421980 4.486048 4.497413 2.637151 22 C 4.305607 2.816382 3.926141 2.751147 3.780948 23 H 4.486048 2.312649 3.736510 2.637150 4.497414 11 12 13 14 15 11 C 0.000000 12 H 1.086687 0.000000 13 C 1.420837 2.169420 0.000000 14 H 2.169420 2.481281 1.086687 0.000000 15 O 3.268410 3.325275 3.268411 3.325276 0.000000 16 C 3.492917 3.912577 2.993614 3.106811 1.399608 17 O 4.360629 4.741846 3.555544 3.369756 2.276342 18 C 2.993614 3.106811 3.492917 3.912578 1.399608 19 O 3.555543 3.369755 4.360629 4.741846 2.276342 20 C 3.213180 3.938526 2.894145 3.479844 2.317515 21 H 3.988571 4.838699 3.473375 4.086489 3.323970 22 C 2.894145 3.479843 3.213180 3.938526 2.317515 23 H 3.473375 4.086488 3.988572 4.838699 3.323970 16 17 18 19 20 16 C 0.000000 17 O 1.201676 0.000000 18 C 2.279463 3.415936 0.000000 19 O 3.415936 4.485525 1.201676 0.000000 20 C 1.477603 2.438696 2.304175 3.478276 0.000000 21 H 2.234050 2.824996 3.340440 4.485212 1.080759 22 C 2.304175 3.478276 1.477603 2.438696 1.371338 23 H 3.340440 4.485212 2.234050 2.824996 2.208728 21 22 23 21 H 0.000000 22 C 2.208728 0.000000 23 H 2.705708 1.080759 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): 1.2145417 0.8382745 0.6421375 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 810.6987128515 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= 8.16D-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= -0.000099 0.000000 -0.000037 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.685413050 A.U. after 14 cycles NFock= 14 Conv=0.64D-09 -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=274643706. 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= 1.59D-01 1.44D-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= 1.15D-02 2.46D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.31D-05 1.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-07 7.67D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-10 2.90D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.17D-13 9.05D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-16 1.70D-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 -0.000563668 -0.000086746 0.000399861 2 6 -0.005289529 -0.001763221 0.004200228 3 6 -0.005289544 0.001763228 0.004200241 4 6 -0.000563670 0.000086748 0.000399857 5 1 0.000227802 0.000000497 0.000072299 6 1 -0.000154150 0.000044076 -0.000331255 7 1 0.000227803 -0.000000497 0.000072299 8 1 -0.000154151 -0.000044076 -0.000331257 9 1 -0.000411194 0.000139573 0.000308268 10 1 -0.000411193 -0.000139573 0.000308267 11 6 0.000097282 0.000832078 -0.000140095 12 1 0.000251014 -0.000012119 -0.000179963 13 6 0.000097284 -0.000832079 -0.000140097 14 1 0.000251014 0.000012119 -0.000179963 15 8 0.000301665 -0.000000002 0.000827541 16 6 0.001063767 0.000224667 -0.000417869 17 8 -0.000361503 -0.000034097 0.000454579 18 6 0.001063766 -0.000224669 -0.000417871 19 8 -0.000361506 0.000034094 0.000454575 20 6 0.004986461 0.000682356 -0.004939615 21 1 0.000002893 0.000045149 0.000159794 22 6 0.004986465 -0.000682359 -0.004939619 23 1 0.000002892 -0.000045149 0.000159795 ------------------------------------------------------------------- Cartesian Forces: Max 0.005289544 RMS 0.001722396 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 = 0.000002506 at pt 28 Maximum DWI gradient std dev = 0.016638188 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 0.82452 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483016 -0.779631 -0.588479 2 6 0 -1.451239 -1.385495 0.335258 3 6 0 -1.451239 1.385495 0.335257 4 6 0 -2.483016 0.779631 -0.588479 5 1 0 -2.376778 -1.175514 -1.604451 6 1 0 -3.461077 -1.138088 -0.239636 7 1 0 -2.376779 1.175514 -1.604452 8 1 0 -3.461076 1.138088 -0.239636 9 1 0 -1.285440 2.457301 0.255658 10 1 0 -1.285440 -2.457301 0.255659 11 6 0 -1.013607 0.712886 1.444822 12 1 0 -0.466176 1.240749 2.221049 13 6 0 -1.013608 -0.712886 1.444823 14 1 0 -0.466176 -1.240749 2.221050 15 8 0 1.990667 0.000000 0.372405 16 6 0 1.437893 -1.139078 -0.223714 17 8 0 1.852787 -2.242921 0.006889 18 6 0 1.437893 1.139078 -0.223714 19 8 0 1.852787 2.242921 0.006889 20 6 0 0.358816 -0.682930 -1.123890 21 1 0 -0.092005 -1.355161 -1.839620 22 6 0 0.358816 0.682930 -1.123890 23 1 0 -0.092005 1.355161 -1.839621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511596 0.000000 3 C 2.570141 2.770990 0.000000 4 C 1.559262 2.570141 1.511596 0.000000 5 H 1.095541 2.159441 3.343331 2.205919 0.000000 6 H 1.098538 2.105032 3.276953 2.180812 1.743509 7 H 2.205919 3.343331 2.159441 1.095541 2.351028 8 H 2.180812 3.276952 2.105032 1.098538 2.896753 9 H 3.553095 3.847194 1.087471 2.227405 4.224733 10 H 2.227405 1.087471 3.847194 3.553095 2.508786 11 C 2.919090 2.413682 1.369328 2.509568 3.836973 12 H 4.005375 3.379899 2.132490 3.489087 4.911536 13 C 2.509568 1.369328 2.413682 2.919090 3.371992 14 H 3.489087 2.132490 3.379899 4.005375 4.276578 15 O 4.641655 3.710484 3.710484 4.641655 4.936028 16 C 3.954210 2.953008 3.877241 4.380414 4.057028 17 O 4.614636 3.429227 4.918314 5.318785 4.650268 18 C 4.380414 3.877242 2.953007 3.954210 4.670705 19 O 5.318785 4.918315 3.429226 4.614636 5.671978 20 C 2.893445 2.428787 3.111879 3.240641 2.820825 21 H 2.759261 2.564865 3.753505 3.440875 2.303859 22 C 3.240641 3.111879 2.428787 2.893445 3.341890 23 H 3.440875 3.753506 2.564864 2.759261 3.417573 6 7 8 9 10 6 H 0.000000 7 H 2.896753 0.000000 8 H 2.276176 1.743509 0.000000 9 H 4.231493 2.508785 2.592110 0.000000 10 H 2.592110 4.224733 4.231492 4.914601 0.000000 11 C 3.500516 3.371992 3.001383 2.128611 3.396776 12 H 4.547886 4.276578 3.877491 2.452337 4.267262 13 C 3.001383 3.836973 3.500515 3.396776 2.128611 14 H 3.877492 4.911536 4.547885 4.267262 2.452337 15 O 5.602798 4.936028 5.602797 4.096929 4.096930 16 C 4.898995 4.670706 5.402373 4.536549 3.063340 17 O 5.433100 5.671979 6.303105 5.657070 3.155363 18 C 5.402373 4.057028 4.898995 3.063339 4.536550 19 O 6.303106 4.650269 5.433100 3.155362 5.657070 20 C 3.947233 3.341890 4.323145 3.803653 2.784802 21 H 3.736002 3.417574 4.486299 4.511024 2.651263 22 C 4.323145 2.820825 3.947233 2.784801 3.803654 23 H 4.486299 2.303859 3.736002 2.651262 4.511025 11 12 13 14 15 11 C 0.000000 12 H 1.086669 0.000000 13 C 1.425773 2.172303 0.000000 14 H 2.172303 2.481498 1.086669 0.000000 15 O 3.268631 3.315572 3.268631 3.315573 0.000000 16 C 3.496232 3.907163 2.995915 3.100433 1.399434 17 O 4.361269 4.734559 3.553150 3.359233 2.276688 18 C 2.995915 3.100433 3.496232 3.907164 1.399434 19 O 3.553150 3.359233 4.361269 4.734560 2.276688 20 C 3.229571 3.945855 2.912512 3.490042 2.316944 21 H 3.989202 4.834024 3.471229 4.079478 3.326716 22 C 2.912512 3.490042 3.229571 3.945855 2.316944 23 H 3.471229 4.079477 3.989202 4.834025 3.326716 16 17 18 19 20 16 C 0.000000 17 O 1.201576 0.000000 18 C 2.278157 3.415148 0.000000 19 O 3.415148 4.485843 1.201576 0.000000 20 C 1.477428 2.438070 2.300965 3.474366 0.000000 21 H 2.235717 2.824877 3.342599 4.487539 1.080465 22 C 2.300965 3.474366 1.477428 2.438070 1.365860 23 H 3.342599 4.487539 2.235717 2.824877 2.206654 21 22 23 21 H 0.000000 22 C 2.206654 0.000000 23 H 2.710321 1.080465 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): 1.2111503 0.8347208 0.6404030 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 809.6902444013 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= -0.000120 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.686675008 A.U. after 14 cycles NFock= 14 Conv=0.59D-09 -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=274643706. 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= 1.59D-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= 1.19D-02 2.59D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.52D-05 1.78D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-07 7.64D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-10 3.06D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.19D-13 9.31D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000798955 -0.000091126 0.000520902 2 6 -0.006071115 -0.001948578 0.004750508 3 6 -0.006071128 0.001948585 0.004750519 4 6 -0.000798956 0.000091129 0.000520900 5 1 0.000264184 0.000006777 0.000090509 6 1 -0.000189737 0.000042602 -0.000387466 7 1 0.000264185 -0.000006777 0.000090509 8 1 -0.000189737 -0.000042602 -0.000387468 9 1 -0.000525297 0.000167344 0.000382925 10 1 -0.000525296 -0.000167344 0.000382924 11 6 0.000132611 0.000872716 -0.000135147 12 1 0.000261734 -0.000003746 -0.000178828 13 6 0.000132614 -0.000872717 -0.000135150 14 1 0.000261734 0.000003745 -0.000178828 15 8 0.000378898 -0.000000002 0.000921298 16 6 0.001329040 0.000245175 -0.000564414 17 8 -0.000402611 -0.000061306 0.000616341 18 6 0.001329039 -0.000245177 -0.000564416 19 8 -0.000402613 0.000061303 0.000616338 20 6 0.005766018 0.000706883 -0.005653402 21 1 0.000044684 0.000027151 0.000097426 22 6 0.005766022 -0.000706886 -0.005653406 23 1 0.000044684 -0.000027152 0.000097426 ------------------------------------------------------------------- Cartesian Forces: Max 0.006071128 RMS 0.001975665 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 = 0.000002063 at pt 19 Maximum DWI gradient std dev = 0.011551142 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 1.09935 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485092 -0.779766 -0.587167 2 6 0 -1.466234 -1.390169 0.347082 3 6 0 -1.466233 1.390169 0.347082 4 6 0 -2.485092 0.779766 -0.587167 5 1 0 -2.369137 -1.175298 -1.602347 6 1 0 -3.467805 -1.137449 -0.250468 7 1 0 -2.369137 1.175298 -1.602348 8 1 0 -3.467805 1.137449 -0.250468 9 1 0 -1.301388 2.462156 0.267145 10 1 0 -1.301388 -2.462156 0.267145 11 6 0 -1.013333 0.715108 1.444381 12 1 0 -0.458443 1.240999 2.216618 13 6 0 -1.013334 -0.715108 1.444381 14 1 0 -0.458444 -1.240999 2.216618 15 8 0 1.991406 0.000000 0.374077 16 6 0 1.441245 -1.138466 -0.225228 17 8 0 1.852098 -2.243107 0.008141 18 6 0 1.441245 1.138466 -0.225228 19 8 0 1.852098 2.243107 0.008141 20 6 0 0.373272 -0.680615 -1.137689 21 1 0 -0.091691 -1.357074 -1.839917 22 6 0 0.373272 0.680615 -1.137689 23 1 0 -0.091691 1.357073 -1.839917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511121 0.000000 3 C 2.572841 2.780337 0.000000 4 C 1.559531 2.572841 1.511121 0.000000 5 H 1.095666 2.159092 3.346211 2.205972 0.000000 6 H 1.098648 2.104096 3.279055 2.180550 1.742436 7 H 2.205972 3.346211 2.159092 1.095666 2.350596 8 H 2.180550 3.279055 2.104096 1.098648 2.895418 9 H 3.555427 3.856679 1.087530 2.227430 4.226838 10 H 2.227430 1.087530 3.856679 3.555427 2.508206 11 C 2.920258 2.416893 1.365609 2.509470 3.833326 12 H 4.006495 3.381397 2.129097 3.490165 4.906499 13 C 2.509470 1.365609 2.416893 2.920258 3.366382 14 H 3.490165 2.129097 3.381397 4.006495 4.270780 15 O 4.644466 3.726737 3.726737 4.644466 4.929697 16 C 3.959267 2.973941 3.895506 4.384831 4.051768 17 O 4.615949 3.442922 4.932230 5.320091 4.642490 18 C 4.384831 3.895506 2.973941 3.959267 4.665723 19 O 5.320091 4.932230 3.442921 4.615949 5.665509 20 C 2.912585 2.468156 3.142685 3.256691 2.825141 21 H 2.762433 2.583298 3.770898 3.444392 2.297006 22 C 3.256691 3.142686 2.468155 2.912585 3.343819 23 H 3.444392 3.770898 2.583298 2.762433 3.414103 6 7 8 9 10 6 H 0.000000 7 H 2.895418 0.000000 8 H 2.274897 1.742436 0.000000 9 H 4.233018 2.508205 2.591551 0.000000 10 H 2.591551 4.226839 4.233018 4.924313 0.000000 11 C 3.511255 3.366383 3.012526 2.126273 3.400569 12 H 4.560678 4.270780 3.892748 2.449944 4.269000 13 C 3.012526 3.833327 3.511254 3.400569 2.126273 14 H 3.892749 4.906500 4.560678 4.269000 2.449944 15 O 5.611313 4.929697 5.611312 4.112923 4.112924 16 C 4.909115 4.665723 5.411025 4.552905 3.084903 17 O 5.439736 5.665509 6.308439 5.670190 3.171678 18 C 5.411026 4.051768 4.909115 3.084902 4.552906 19 O 6.308439 4.642490 5.439736 3.171678 5.670190 20 C 3.968593 3.343819 4.341243 3.828192 2.819918 21 H 3.738011 3.414104 4.488556 4.526543 2.669136 22 C 4.341243 2.825141 3.968593 2.819917 3.828193 23 H 4.488556 2.297007 3.738011 2.669135 4.526543 11 12 13 14 15 11 C 0.000000 12 H 1.086653 0.000000 13 C 1.430217 2.174996 0.000000 14 H 2.174996 2.481998 1.086653 0.000000 15 O 3.268851 3.307083 3.268852 3.307083 0.000000 16 C 3.499756 3.902984 2.998630 3.095471 1.399267 17 O 4.361711 4.728104 3.550812 3.349656 2.277025 18 C 2.998630 3.095471 3.499756 3.902984 1.399267 19 O 3.550812 3.349655 4.361711 4.728104 2.277025 20 C 3.246199 3.954204 2.931033 3.501022 2.316686 21 H 3.991237 4.831145 3.471046 4.074734 3.329071 22 C 2.931032 3.501022 3.246199 3.954204 2.316686 23 H 3.471046 4.074734 3.991237 4.831145 3.329071 16 17 18 19 20 16 C 0.000000 17 O 1.201454 0.000000 18 C 2.276933 3.414425 0.000000 19 O 3.414425 4.486213 1.201454 0.000000 20 C 1.477424 2.437465 2.298306 3.471024 0.000000 21 H 2.237164 2.824658 3.344374 4.489425 1.080236 22 C 2.298306 3.471024 1.477424 2.437465 1.361231 23 H 3.344374 4.489425 2.237164 2.824658 2.204879 21 22 23 21 H 0.000000 22 C 2.204879 0.000000 23 H 2.714147 1.080236 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): 1.2076897 0.8310033 0.6385868 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 808.6337667942 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= 8.21D-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= -0.000141 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.688072004 A.U. after 14 cycles NFock= 14 Conv=0.55D-09 -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=274643706. 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= 1.59D-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= 1.22D-02 2.71D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.73D-05 1.81D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D-07 7.69D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.19D-10 3.22D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.19D-13 9.27D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-16 1.85D-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 -0.001033000 -0.000088843 0.000633508 2 6 -0.006487173 -0.001984202 0.004998697 3 6 -0.006487185 0.001984208 0.004998707 4 6 -0.001033002 0.000088845 0.000633506 5 1 0.000283908 0.000013864 0.000107433 6 1 -0.000213797 0.000037337 -0.000421065 7 1 0.000283909 -0.000013864 0.000107433 8 1 -0.000213797 -0.000037337 -0.000421066 9 1 -0.000620121 0.000182529 0.000442266 10 1 -0.000620120 -0.000182528 0.000442265 11 6 0.000154221 0.000842979 -0.000115640 12 1 0.000247486 0.000004297 -0.000164488 13 6 0.000154225 -0.000842980 -0.000115643 14 1 0.000247486 -0.000004297 -0.000164488 15 8 0.000437341 -0.000000001 0.000941895 16 6 0.001544296 0.000243269 -0.000698207 17 8 -0.000413378 -0.000086237 0.000766235 18 6 0.001544295 -0.000243270 -0.000698210 19 8 -0.000413379 0.000086235 0.000766232 20 6 0.006216552 0.000654183 -0.006041532 21 1 0.000102339 0.000015668 0.000021849 22 6 0.006216556 -0.000654186 -0.006041536 23 1 0.000102339 -0.000015668 0.000021849 ------------------------------------------------------------------- Cartesian Forces: Max 0.006487185 RMS 0.002113251 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 = 0.000001634 at pt 33 Maximum DWI gradient std dev = 0.008677119 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 1.37419 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.487587 -0.779880 -0.585658 2 6 0 -1.481169 -1.394593 0.358635 3 6 0 -1.481169 1.394593 0.358635 4 6 0 -2.487587 0.779880 -0.585658 5 1 0 -2.361472 -1.174939 -1.599955 6 1 0 -3.474811 -1.137016 -0.261470 7 1 0 -2.361473 1.174939 -1.599955 8 1 0 -3.474811 1.137016 -0.261470 9 1 0 -1.318904 2.467108 0.279522 10 1 0 -1.318904 -2.467108 0.279523 11 6 0 -1.013027 0.717088 1.444049 12 1 0 -0.451774 1.241375 2.212752 13 6 0 -1.013027 -0.717088 1.444049 14 1 0 -0.451774 -1.241375 2.212752 15 8 0 1.992198 0.000000 0.375658 16 6 0 1.444887 -1.137905 -0.226947 17 8 0 1.851440 -2.243318 0.009574 18 6 0 1.444887 1.137905 -0.226947 19 8 0 1.851440 2.243318 0.009574 20 6 0 0.387770 -0.678676 -1.151499 21 1 0 -0.089442 -1.358628 -1.841779 22 6 0 0.387770 0.678676 -1.151499 23 1 0 -0.089442 1.358628 -1.841779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510774 0.000000 3 C 2.575442 2.789185 0.000000 4 C 1.559760 2.575442 1.510775 0.000000 5 H 1.095798 2.158531 3.348657 2.205906 0.000000 6 H 1.098752 2.103684 3.281491 2.180413 1.741408 7 H 2.205906 3.348657 2.158531 1.095798 2.349879 8 H 2.180413 3.281491 2.103684 1.098752 2.894167 9 H 3.557709 3.865918 1.087602 2.227352 4.228935 10 H 2.227352 1.087602 3.865918 3.557709 2.507804 11 C 2.921464 2.420015 1.362458 2.509578 3.829364 12 H 4.007631 3.383153 2.126236 3.491220 4.901250 13 C 2.509578 1.362458 2.420015 2.921464 3.360638 14 H 3.491220 2.126236 3.383153 4.007631 4.264750 15 O 4.647668 3.742921 3.742921 4.647668 4.923208 16 C 3.964998 2.995096 3.913854 4.389866 4.046590 17 O 4.617696 3.456655 4.945960 5.321766 4.634722 18 C 4.389866 3.913854 2.995095 3.964998 4.660769 19 O 5.321766 4.945961 3.456655 4.617696 5.658949 20 C 2.932252 2.507185 3.173622 3.273415 2.829439 21 H 2.768373 2.603848 3.789321 3.449951 2.292235 22 C 3.273414 3.173623 2.507184 2.932252 3.345943 23 H 3.449951 3.789321 2.603847 2.768373 3.411681 6 7 8 9 10 6 H 0.000000 7 H 2.894167 0.000000 8 H 2.274032 1.741408 0.000000 9 H 4.234421 2.507804 2.590319 0.000000 10 H 2.590319 4.228935 4.234421 4.934217 0.000000 11 C 3.522340 3.360638 3.024155 2.124207 3.404231 12 H 4.573541 4.264750 3.907866 2.447798 4.271082 13 C 3.024155 3.829364 3.522340 3.404231 2.124207 14 H 3.907867 4.901250 4.573540 4.271082 2.447798 15 O 5.620225 4.923208 5.620225 4.130286 4.130286 16 C 4.919819 4.660769 5.420321 4.570686 3.108349 17 O 5.446680 5.658949 6.314197 5.684371 3.189677 18 C 5.420322 4.046590 4.919819 3.108348 4.570687 19 O 6.314197 4.634722 5.446680 3.189676 5.684371 20 C 3.990208 3.345943 4.359865 3.854415 2.856405 21 H 3.742621 3.411681 4.492921 4.543980 2.690767 22 C 4.359865 2.829439 3.990208 2.856405 3.854415 23 H 4.492921 2.292235 3.742621 2.690766 4.543981 11 12 13 14 15 11 C 0.000000 12 H 1.086640 0.000000 13 C 1.434176 2.177495 0.000000 14 H 2.177495 2.482749 1.086640 0.000000 15 O 3.269106 3.299837 3.269106 3.299838 0.000000 16 C 3.503508 3.900055 3.001775 3.091951 1.399111 17 O 4.361983 4.722486 3.548559 3.341060 2.277347 18 C 3.001775 3.091950 3.503508 3.900055 1.399111 19 O 3.548559 3.341060 4.361983 4.722486 2.277347 20 C 3.263013 3.963535 2.949674 3.512784 2.316678 21 H 3.994781 4.830168 3.472931 4.072378 3.331085 22 C 2.949674 3.512783 3.263014 3.963536 2.316678 23 H 3.472931 4.072377 3.994781 4.830168 3.331085 16 17 18 19 20 16 C 0.000000 17 O 1.201318 0.000000 18 C 2.275811 3.413781 0.000000 19 O 3.413781 4.486637 1.201318 0.000000 20 C 1.477560 2.436909 2.296140 3.468209 0.000000 21 H 2.238429 2.824396 3.345822 4.490941 1.080071 22 C 2.296140 3.468209 1.477560 2.436909 1.357352 23 H 3.345822 4.490941 2.238429 2.824396 2.203367 21 22 23 21 H 0.000000 22 C 2.203367 0.000000 23 H 2.717256 1.080071 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): 1.2041908 0.8271278 0.6366926 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 807.5354821588 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= 8.25D-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 0.000000 -0.000029 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.689536206 A.U. after 14 cycles NFock= 14 Conv=0.52D-09 -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=274643706. 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= 1.60D-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= 1.25D-02 2.83D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.95D-05 1.85D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-07 7.79D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-10 3.37D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-13 9.22D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.09D-16 1.90D-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 -0.001249174 -0.000081250 0.000732734 2 6 -0.006621181 -0.001908393 0.005026995 3 6 -0.006621191 0.001908399 0.005027003 4 6 -0.001249176 0.000081253 0.000732732 5 1 0.000288977 0.000020809 0.000122392 6 1 -0.000227443 0.000029803 -0.000434089 7 1 0.000288977 -0.000020809 0.000122392 8 1 -0.000227443 -0.000029803 -0.000434090 9 1 -0.000691359 0.000185594 0.000484913 10 1 -0.000691358 -0.000185594 0.000484913 11 6 0.000154231 0.000772270 -0.000093530 12 1 0.000218345 0.000011062 -0.000142917 13 6 0.000154235 -0.000772271 -0.000093532 14 1 0.000218345 -0.000011062 -0.000142917 15 8 0.000479624 -0.000000001 0.000903358 16 6 0.001705222 0.000225129 -0.000811006 17 8 -0.000398704 -0.000106208 0.000896544 18 6 0.001705221 -0.000225131 -0.000811008 19 8 -0.000398704 0.000106206 0.000896541 20 6 0.006416483 0.000566912 -0.006176875 21 1 0.000164794 0.000008526 -0.000056837 22 6 0.006416486 -0.000566915 -0.006176879 23 1 0.000164793 -0.000008526 -0.000056837 ------------------------------------------------------------------- Cartesian Forces: Max 0.006621191 RMS 0.002163141 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 = 0.000001260 at pt 33 Maximum DWI gradient std dev = 0.006831680 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 1.64903 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490510 -0.779970 -0.583948 2 6 0 -1.496010 -1.398718 0.369913 3 6 0 -1.496010 1.398718 0.369913 4 6 0 -2.490510 0.779970 -0.583948 5 1 0 -2.353887 -1.174443 -1.597260 6 1 0 -3.482043 -1.136801 -0.272500 7 1 0 -2.353887 1.174443 -1.597260 8 1 0 -3.482043 1.136801 -0.272499 9 1 0 -1.337828 2.472063 0.292701 10 1 0 -1.337829 -2.472063 0.292702 11 6 0 -1.012733 0.718839 1.443802 12 1 0 -0.446152 1.241855 2.209442 13 6 0 -1.012733 -0.718839 1.443802 14 1 0 -0.446152 -1.241854 2.209443 15 8 0 1.993044 0.000000 0.377119 16 6 0 1.448800 -1.137402 -0.228866 17 8 0 1.850827 -2.243554 0.011190 18 6 0 1.448800 1.137402 -0.228867 19 8 0 1.850827 2.243553 0.011190 20 6 0 0.402318 -0.677059 -1.165287 21 1 0 -0.085293 -1.359864 -1.845241 22 6 0 0.402318 0.677058 -1.165287 23 1 0 -0.085293 1.359863 -1.845241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510539 0.000000 3 C 2.577899 2.797435 0.000000 4 C 1.559941 2.577899 1.510539 0.000000 5 H 1.095936 2.157782 3.350653 2.205720 0.000000 6 H 1.098848 2.103716 3.284186 2.180401 1.740444 7 H 2.205720 3.350654 2.157782 1.095936 2.348886 8 H 2.180401 3.284186 2.103716 1.098848 2.893022 9 H 3.559903 3.874780 1.087682 2.227188 4.230997 10 H 2.227188 1.087682 3.874780 3.559903 2.507618 11 C 2.922674 2.422982 1.359791 2.509847 3.825084 12 H 4.008766 3.385069 2.123836 3.492244 4.895808 13 C 2.509847 1.359791 2.422982 2.922674 3.354747 14 H 3.492244 2.123836 3.385069 4.008766 4.258519 15 O 4.651264 3.758984 3.758984 4.651264 4.916635 16 C 3.971398 3.016410 3.932219 4.395516 4.041572 17 O 4.619900 3.470411 4.959450 5.323823 4.627065 18 C 4.395516 3.932219 3.016410 3.971398 4.655916 19 O 5.323823 4.959450 3.470410 4.619900 5.652383 20 C 2.952457 2.545836 3.204580 3.290797 2.833842 21 H 2.777086 2.626507 3.808779 3.457574 2.289627 22 C 3.290797 3.204580 2.545836 2.952457 3.348332 23 H 3.457574 3.808780 2.626507 2.777086 3.410385 6 7 8 9 10 6 H 0.000000 7 H 2.893022 0.000000 8 H 2.273602 1.740444 0.000000 9 H 4.235682 2.507617 2.588442 0.000000 10 H 2.588442 4.230997 4.235682 4.944125 0.000000 11 C 3.533636 3.354748 3.036095 2.122384 3.407722 12 H 4.586357 4.258519 3.922717 2.445894 4.273425 13 C 3.036095 3.825085 3.533635 3.407722 2.122384 14 H 3.922717 4.895808 4.586357 4.273425 2.445894 15 O 5.629467 4.916635 5.629467 4.148847 4.148847 16 C 4.931036 4.655917 5.430204 4.589724 3.133473 17 O 5.453888 5.652383 6.320347 5.699457 3.209205 18 C 5.430204 4.041572 4.931036 3.133472 4.589724 19 O 6.320347 4.627065 5.453887 3.209204 5.699457 20 C 4.012069 3.348332 4.378975 3.882113 2.894112 21 H 3.749825 3.410385 4.499418 4.563255 2.715996 22 C 4.378975 2.833842 4.012069 2.894111 3.882114 23 H 4.499418 2.289628 3.749825 2.715995 4.563256 11 12 13 14 15 11 C 0.000000 12 H 1.086630 0.000000 13 C 1.437677 2.179802 0.000000 14 H 2.179802 2.483709 1.086630 0.000000 15 O 3.269440 3.293825 3.269440 3.293826 0.000000 16 C 3.507506 3.898340 3.005356 3.089839 1.398965 17 O 4.362124 4.717679 3.546423 3.333441 2.277644 18 C 3.005356 3.089839 3.507506 3.898340 1.398965 19 O 3.546422 3.333441 4.362124 4.717679 2.277644 20 C 3.279976 3.973780 2.968411 3.525293 2.316858 21 H 3.999870 4.831109 3.476905 4.072420 3.332807 22 C 2.968411 3.525293 3.279977 3.973780 2.316858 23 H 3.476905 4.072420 3.999870 4.831109 3.332806 16 17 18 19 20 16 C 0.000000 17 O 1.201176 0.000000 18 C 2.274804 3.413226 0.000000 19 O 3.413226 4.487107 1.201176 0.000000 20 C 1.477810 2.436428 2.294400 3.465869 0.000000 21 H 2.239553 2.824147 3.347005 4.492161 1.079966 22 C 2.294400 3.465869 1.477810 2.436428 1.354117 23 H 3.347005 4.492161 2.239553 2.824147 2.202080 21 22 23 21 H 0.000000 22 C 2.202080 0.000000 23 H 2.719727 1.079966 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): 1.2006852 0.8231031 0.6347252 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 806.4026396980 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= 8.30D-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= -0.000177 0.000000 -0.000026 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.691016972 A.U. after 14 cycles NFock= 14 Conv=0.49D-09 -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=274643706. 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= 1.60D-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= 1.27D-02 2.95D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.17D-05 1.88D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.79D-07 7.84D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.30D-10 3.52D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.31D-13 9.16D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.10D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.001436036 -0.000070494 0.000815913 2 6 -0.006548555 -0.001759122 0.004902892 3 6 -0.006548565 0.001759127 0.004902899 4 6 -0.001436037 0.000070496 0.000815911 5 1 0.000281937 0.000026884 0.000134882 6 1 -0.000232501 0.000021427 -0.000429773 7 1 0.000281938 -0.000026884 0.000134882 8 1 -0.000232501 -0.000021427 -0.000429774 9 1 -0.000737418 0.000178281 0.000510738 10 1 -0.000737417 -0.000178280 0.000510738 11 6 0.000130578 0.000682764 -0.000074208 12 1 0.000182265 0.000016044 -0.000118795 13 6 0.000130581 -0.000682765 -0.000074211 14 1 0.000182266 -0.000016045 -0.000118796 15 8 0.000509999 -0.000000001 0.000820945 16 6 0.001812452 0.000197015 -0.000897064 17 8 -0.000364879 -0.000119111 0.001001539 18 6 0.001812451 -0.000197017 -0.000897066 19 8 -0.000364879 0.000119109 0.001001536 20 6 0.006433050 0.000471247 -0.006126020 21 1 0.000224109 0.000004279 -0.000130574 22 6 0.006433052 -0.000471250 -0.006126023 23 1 0.000224109 -0.000004279 -0.000130574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006548565 RMS 0.002149536 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= -0.0002704442 Current lowest Hessian eigenvalue = 0.0000046268 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000939 at pt 67 Maximum DWI gradient std dev = 0.005724730 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 1.92387 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493861 -0.780034 -0.582032 2 6 0 -1.510727 -1.402512 0.380914 3 6 0 -1.510726 1.402512 0.380914 4 6 0 -2.493860 0.780034 -0.582032 5 1 0 -2.346487 -1.173821 -1.594258 6 1 0 -3.489452 -1.136800 -0.283413 7 1 0 -2.346487 1.173821 -1.594258 8 1 0 -3.489452 1.136800 -0.283412 9 1 0 -1.357950 2.476923 0.306560 10 1 0 -1.357951 -2.476923 0.306560 11 6 0 -1.012500 0.720379 1.443622 12 1 0 -0.441529 1.242414 2.206655 13 6 0 -1.012500 -0.720379 1.443622 14 1 0 -0.441529 -1.242414 2.206656 15 8 0 1.993947 0.000000 0.378436 16 6 0 1.452964 -1.136959 -0.230972 17 8 0 1.850273 -2.243806 0.012984 18 6 0 1.452964 1.136959 -0.230972 19 8 0 1.850273 2.243806 0.012983 20 6 0 0.416928 -0.675712 -1.179028 21 1 0 -0.079329 -1.360819 -1.850273 22 6 0 0.416928 0.675712 -1.179028 23 1 0 -0.079329 1.360819 -1.850273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510396 0.000000 3 C 2.580179 2.805023 0.000000 4 C 1.560069 2.580179 1.510396 0.000000 5 H 1.096078 2.156873 3.352207 2.205419 0.000000 6 H 1.098935 2.104112 3.287064 2.180512 1.739556 7 H 2.205419 3.352207 2.156873 1.096078 2.347642 8 H 2.180512 3.287064 2.104112 1.098935 2.891999 9 H 3.561974 3.883154 1.087763 2.226953 4.232995 10 H 2.226953 1.087763 3.883154 3.561974 2.507666 11 C 2.923858 2.425745 1.357528 2.510232 3.820501 12 H 4.009880 3.387056 2.121826 3.493227 4.890194 13 C 2.510232 1.357528 2.425745 2.923858 3.348708 14 H 3.493227 2.121826 3.387056 4.009880 4.252118 15 O 4.655252 3.774889 3.774889 4.655252 4.910066 16 C 3.978449 3.037826 3.950541 4.401764 4.036797 17 O 4.622571 3.484174 4.972657 5.326270 4.619620 18 C 4.401764 3.950542 3.037825 3.978449 4.651245 19 O 5.326270 4.972658 3.484173 4.622571 5.645901 20 C 2.973209 2.584087 3.235473 3.308820 2.838484 21 H 2.788496 2.651195 3.829242 3.467225 2.289218 22 C 3.308820 3.235473 2.584087 2.973209 3.351067 23 H 3.467225 3.829242 2.651195 2.788496 3.410272 6 7 8 9 10 6 H 0.000000 7 H 2.891999 0.000000 8 H 2.273601 1.739556 0.000000 9 H 4.236787 2.507666 2.585981 0.000000 10 H 2.585981 4.232995 4.236787 4.953846 0.000000 11 C 3.545004 3.348708 3.048171 2.120777 3.411009 12 H 4.599015 4.252119 3.937185 2.444218 4.275939 13 C 3.048171 3.820501 3.545004 3.411009 2.120777 14 H 3.937185 4.890194 4.599014 4.275939 2.444218 15 O 5.638974 4.910066 5.638974 4.168396 4.168397 16 C 4.942694 4.651245 5.440607 4.609807 3.160013 17 O 5.461316 5.645901 6.326848 5.715257 3.230051 18 C 5.440607 4.036798 4.942694 3.160012 4.609808 19 O 6.326848 4.619620 5.461316 3.230050 5.715257 20 C 4.034171 3.351068 4.398537 3.911045 2.932835 21 H 3.759545 3.410272 4.508004 4.584219 2.744538 22 C 4.398537 2.838484 4.034170 2.932835 3.911045 23 H 4.508004 2.289218 3.759545 2.744538 4.584220 11 12 13 14 15 11 C 0.000000 12 H 1.086623 0.000000 13 C 1.440757 2.181922 0.000000 14 H 2.181922 2.484828 1.086623 0.000000 15 O 3.269907 3.289001 3.269907 3.289001 0.000000 16 C 3.511763 3.897762 3.009371 3.089054 1.398827 17 O 4.362176 4.713627 3.544436 3.326761 2.277908 18 C 3.009371 3.089053 3.511763 3.897762 1.398827 19 O 3.544435 3.326761 4.362176 4.713628 2.277908 20 C 3.297063 3.984847 2.987231 3.538495 2.317169 21 H 4.006487 4.833909 3.482918 4.074786 3.334283 22 C 2.987231 3.538495 3.297063 3.984847 2.317169 23 H 3.482917 4.074785 4.006487 4.833910 3.334283 16 17 18 19 20 16 C 0.000000 17 O 1.201032 0.000000 18 C 2.273919 3.412762 0.000000 19 O 3.412762 4.487612 1.201032 0.000000 20 C 1.478150 2.436039 2.293024 3.463951 0.000000 21 H 2.240573 2.823960 3.347977 4.493151 1.079913 22 C 2.293024 3.463951 1.478150 2.436039 1.351425 23 H 3.347977 4.493151 2.240573 2.823960 2.200977 21 22 23 21 H 0.000000 22 C 2.200977 0.000000 23 H 2.721638 1.079913 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): 1.1972016 0.8189393 0.6326892 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 805.2424556868 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= 8.36D-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 0.000000 -0.000023 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.692477850 A.U. after 14 cycles NFock= 14 Conv=0.47D-09 -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=274643706. 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= 1.61D-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= 1.28D-02 3.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.39D-05 1.92D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.35D-10 3.67D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.39D-13 8.99D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.11D-16 1.96D-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 -0.001587619 -0.000058819 0.000882234 2 6 -0.006332493 -0.001569148 0.004678828 3 6 -0.006332501 0.001569153 0.004678834 4 6 -0.001587620 0.000058821 0.000882233 5 1 0.000265489 0.000031633 0.000144610 6 1 -0.000231018 0.000013357 -0.000411869 7 1 0.000265489 -0.000031633 0.000144610 8 1 -0.000231018 -0.000013357 -0.000411870 9 1 -0.000758961 0.000163112 0.000520651 10 1 -0.000758960 -0.000163112 0.000520650 11 6 0.000085063 0.000589324 -0.000058565 12 1 0.000144875 0.000019093 -0.000095304 13 6 0.000085067 -0.000589325 -0.000058567 14 1 0.000144876 -0.000019093 -0.000095304 15 8 0.000532729 -0.000000001 0.000709954 16 6 0.001870412 0.000164394 -0.000954079 17 8 -0.000318449 -0.000123947 0.001077903 18 6 0.001870412 -0.000164395 -0.000954081 19 8 -0.000318450 0.000123945 0.001077901 20 6 0.006320897 0.000381110 -0.005945349 21 1 0.000275442 0.000001945 -0.000194033 22 6 0.006320899 -0.000381112 -0.005945352 23 1 0.000275442 -0.000001946 -0.000194033 ------------------------------------------------------------------- Cartesian Forces: Max 0.006332501 RMS 0.002092099 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 = 0.000000677 at pt 45 Maximum DWI gradient std dev = 0.005008896 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 2.19871 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.497635 -0.780073 -0.579908 2 6 0 -1.525297 -1.405958 0.391640 3 6 0 -1.525297 1.405958 0.391639 4 6 0 -2.497635 0.780073 -0.579908 5 1 0 -2.339380 -1.173090 -1.590947 6 1 0 -3.497000 -1.136999 -0.294072 7 1 0 -2.339381 1.173090 -1.590947 8 1 0 -3.497000 1.137000 -0.294072 9 1 0 -1.379021 2.481601 0.320950 10 1 0 -1.379022 -2.481601 0.320951 11 6 0 -1.012375 0.721730 1.443493 12 1 0 -0.437836 1.243027 2.204342 13 6 0 -1.012375 -0.721730 1.443493 14 1 0 -0.437837 -1.243027 2.204343 15 8 0 1.994917 0.000000 0.379585 16 6 0 1.457353 -1.136577 -0.233244 17 8 0 1.849787 -2.244068 0.014943 18 6 0 1.457353 1.136577 -0.233244 19 8 0 1.849786 2.244068 0.014943 20 6 0 0.431613 -0.674592 -1.192705 21 1 0 -0.071666 -1.361535 -1.856794 22 6 0 0.431613 0.674591 -1.192705 23 1 0 -0.071666 1.361535 -1.856795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510324 0.000000 3 C 2.582262 2.811917 0.000000 4 C 1.560146 2.582262 1.510324 0.000000 5 H 1.096224 2.155831 3.353337 2.205015 0.000000 6 H 1.099013 2.104793 3.290053 2.180734 1.738755 7 H 2.205015 3.353338 2.155831 1.096224 2.346181 8 H 2.180734 3.290053 2.104793 1.099013 2.891104 9 H 3.563896 3.890952 1.087842 2.226665 4.234903 10 H 2.226665 1.087842 3.890952 3.563896 2.507955 11 C 2.924989 2.428280 1.355601 2.510688 3.815641 12 H 4.010954 3.389039 2.120144 3.494159 4.884436 13 C 2.510688 1.355601 2.428280 2.924989 3.342528 14 H 3.494159 2.120144 3.389039 4.010954 4.245584 15 O 4.659631 3.790616 3.790616 4.659631 4.903598 16 C 3.986126 3.059288 3.968774 4.408588 4.032353 17 O 4.625711 3.497930 4.985557 5.329104 4.612482 18 C 4.408588 3.968774 3.059288 3.986126 4.646838 19 O 5.329104 4.985557 3.497930 4.625711 5.639590 20 C 2.994518 2.621934 3.266241 3.327471 2.843502 21 H 2.802475 2.677774 3.850652 3.478829 2.291008 22 C 3.327470 3.266241 2.621934 2.994518 3.354240 23 H 3.478829 3.850652 2.677773 2.802475 3.411383 6 7 8 9 10 6 H 0.000000 7 H 2.891104 0.000000 8 H 2.273999 1.738755 0.000000 9 H 4.237730 2.507955 2.583029 0.000000 10 H 2.583029 4.234904 4.237730 4.963202 0.000000 11 C 3.556314 3.342528 3.060219 2.119358 3.414068 12 H 4.611408 4.245584 3.951177 2.442756 4.278534 13 C 3.060220 3.815641 3.556314 3.414068 2.119358 14 H 3.951177 4.884436 4.611408 4.278534 2.442756 15 O 5.648693 4.903598 5.648693 4.188704 4.188704 16 C 4.954726 4.646838 5.451464 4.630697 3.187670 17 O 5.468932 5.639590 6.333659 5.731560 3.251963 18 C 5.451464 4.032354 4.954726 3.187670 4.630698 19 O 6.333659 4.612483 5.468932 3.251962 5.731561 20 C 4.056520 3.354241 4.418529 3.940951 2.972345 21 H 3.771662 3.411383 4.518594 4.606674 2.776022 22 C 4.418529 2.843502 4.056520 2.972344 3.940952 23 H 4.518594 2.291008 3.771662 2.776022 4.606674 11 12 13 14 15 11 C 0.000000 12 H 1.086617 0.000000 13 C 1.443460 2.183863 0.000000 14 H 2.183863 2.486055 1.086617 0.000000 15 O 3.270565 3.285292 3.270565 3.285292 0.000000 16 C 3.516292 3.898216 3.013819 3.089483 1.398693 17 O 4.362188 4.710257 3.542632 3.320960 2.278128 18 C 3.013818 3.089482 3.516292 3.898216 1.398693 19 O 3.542631 3.320959 4.362188 4.710257 2.278128 20 C 3.314265 3.996640 3.006138 3.552322 2.317561 21 H 4.014577 4.838456 3.490872 4.079333 3.335556 22 C 3.006137 3.552322 3.314265 3.996640 2.317561 23 H 3.490871 4.079333 4.014577 4.838457 3.335556 16 17 18 19 20 16 C 0.000000 17 O 1.200890 0.000000 18 C 2.273154 3.412384 0.000000 19 O 3.412384 4.488136 1.200890 0.000000 20 C 1.478559 2.435752 2.291951 3.462399 0.000000 21 H 2.241522 2.823870 3.348788 4.493969 1.079906 22 C 2.291951 3.462399 1.478559 2.435752 1.349183 23 H 3.348787 4.493969 2.241522 2.823870 2.200026 21 22 23 21 H 0.000000 22 C 2.200026 0.000000 23 H 2.723071 1.079906 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): 1.1937644 0.8146464 0.6305886 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 804.0614314788 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= 8.43D-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= -0.000205 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.693893596 A.U. after 14 cycles NFock= 14 Conv=0.45D-09 -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=274643713. 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= 1.61D-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= 1.29D-02 3.19D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.60D-05 1.95D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.41D-10 3.81D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.45D-13 8.78D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-16 1.97D-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 -0.001702487 -0.000047950 0.000932204 2 6 -0.006022693 -0.001363858 0.004393643 3 6 -0.006022700 0.001363862 0.004393648 4 6 -0.001702488 0.000047953 0.000932203 5 1 0.000242279 0.000034879 0.000151484 6 1 -0.000224994 0.000006348 -0.000384142 7 1 0.000242280 -0.000034879 0.000151484 8 1 -0.000224994 -0.000006348 -0.000384143 9 1 -0.000758398 0.000142893 0.000516425 10 1 -0.000758397 -0.000142893 0.000516425 11 6 0.000021493 0.000500763 -0.000045081 12 1 0.000109694 0.000020345 -0.000074283 13 6 0.000021497 -0.000500763 -0.000045083 14 1 0.000109694 -0.000020345 -0.000074284 15 8 0.000551067 -0.000000001 0.000584645 16 6 0.001886192 0.000131495 -0.000983078 17 8 -0.000265424 -0.000120959 0.001124703 18 6 0.001886191 -0.000131496 -0.000983080 19 8 -0.000265424 0.000120957 0.001124701 20 6 0.006122289 0.000302453 -0.005679705 21 1 0.000316517 0.000000884 -0.000244489 22 6 0.006122290 -0.000302455 -0.005679707 23 1 0.000316517 -0.000000884 -0.000244489 ------------------------------------------------------------------- Cartesian Forces: Max 0.006122290 RMS 0.002005995 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 = 0.000000471 at pt 33 Maximum DWI gradient std dev = 0.004562328 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 2.47356 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501825 -0.780090 -0.577572 2 6 0 -1.539703 -1.409056 0.402089 3 6 0 -1.539703 1.409056 0.402089 4 6 0 -2.501825 0.780090 -0.577573 5 1 0 -2.332669 -1.172270 -1.587331 6 1 0 -3.504659 -1.137375 -0.304355 7 1 0 -2.332670 1.172270 -1.587331 8 1 0 -3.504659 1.137375 -0.304354 9 1 0 -1.400777 2.486021 0.335708 10 1 0 -1.400778 -2.486021 0.335709 11 6 0 -1.012407 0.722915 1.443411 12 1 0 -0.434992 1.243668 2.202447 13 6 0 -1.012407 -0.722915 1.443411 14 1 0 -0.434992 -1.243668 2.202447 15 8 0 1.995963 0.000000 0.380555 16 6 0 1.461945 -1.136251 -0.235659 17 8 0 1.849376 -2.244331 0.017052 18 6 0 1.461945 1.136251 -0.235659 19 8 0 1.849376 2.244331 0.017052 20 6 0 0.446392 -0.673656 -1.206307 21 1 0 -0.062434 -1.362050 -1.864692 22 6 0 0.446392 0.673656 -1.206308 23 1 0 -0.062434 1.362050 -1.864692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510303 0.000000 3 C 2.584139 2.818112 0.000000 4 C 1.560179 2.584139 1.510303 0.000000 5 H 1.096372 2.154682 3.354077 2.204526 0.000000 6 H 1.099080 2.105689 3.293088 2.181053 1.738046 7 H 2.204526 3.354077 2.154682 1.096372 2.344540 8 H 2.181053 3.293087 2.105689 1.099080 2.890337 9 H 3.565651 3.898119 1.087915 2.226340 4.236696 10 H 2.226340 1.087915 3.898119 3.565651 2.508474 11 C 2.926049 2.430574 1.353950 2.511177 3.810539 12 H 4.011970 3.390961 2.118733 3.495027 4.878560 13 C 2.511177 1.353950 2.430574 2.926049 3.336226 14 H 3.495027 2.118733 3.390961 4.011970 4.238950 15 O 4.664402 3.806158 3.806158 4.664402 4.897331 16 C 3.994400 3.080752 3.986878 4.415964 4.028326 17 O 4.629313 3.511666 4.998134 5.332322 4.605743 18 C 4.415964 3.986879 3.080752 3.994400 4.642777 19 O 5.332322 4.998135 3.511665 4.629313 5.633535 20 C 3.016392 2.659385 3.296847 3.346740 2.849031 21 H 2.818862 2.706073 3.872938 3.492287 2.294976 22 C 3.346740 3.296847 2.659384 3.016392 3.357946 23 H 3.492287 3.872938 2.706073 2.818862 3.413748 6 7 8 9 10 6 H 0.000000 7 H 2.890336 0.000000 8 H 2.274749 1.738046 0.000000 9 H 4.238513 2.508474 2.579699 0.000000 10 H 2.579699 4.236696 4.238513 4.972041 0.000000 11 C 3.567447 3.336226 3.072097 2.118107 3.416885 12 H 4.623448 4.238950 3.964620 2.441495 4.281125 13 C 3.072097 3.810539 3.567447 3.416885 2.118107 14 H 3.964620 4.878561 4.623448 4.281125 2.441495 15 O 5.658584 4.897331 5.658583 4.209531 4.209532 16 C 4.967079 4.642778 5.462714 4.652149 3.216134 17 O 5.476710 5.633535 6.340736 5.748153 3.274669 18 C 5.462714 4.028326 4.967079 3.216133 4.652149 19 O 6.340736 4.605743 5.476710 3.274668 5.748154 20 C 4.079137 3.357947 4.438936 3.971574 3.012394 21 H 3.786033 3.413748 4.531080 4.630396 2.810025 22 C 4.438936 2.849031 4.079137 3.012393 3.971575 23 H 4.531080 2.294976 3.786033 2.810024 4.630397 11 12 13 14 15 11 C 0.000000 12 H 1.086613 0.000000 13 C 1.445829 2.185633 0.000000 14 H 2.185633 2.487336 1.086613 0.000000 15 O 3.271477 3.282612 3.271477 3.282613 0.000000 16 C 3.521107 3.899583 3.018699 3.090998 1.398557 17 O 4.362207 4.707486 3.541047 3.315964 2.278299 18 C 3.018698 3.090998 3.521107 3.899583 1.398557 19 O 3.541047 3.315964 4.362207 4.707486 2.278299 20 C 3.331593 4.009062 3.025150 3.566702 2.317998 21 H 4.024062 4.844604 3.500641 4.085883 3.336662 22 C 3.025149 3.566701 3.331593 4.009062 2.317998 23 H 3.500641 4.085883 4.024062 4.844604 3.336662 16 17 18 19 20 16 C 0.000000 17 O 1.200753 0.000000 18 C 2.272503 3.412082 0.000000 19 O 3.412082 4.488662 1.200753 0.000000 20 C 1.479020 2.435569 2.291128 3.461159 0.000000 21 H 2.242424 2.823898 3.349476 4.494660 1.079936 22 C 2.291128 3.461159 1.479020 2.435569 1.347312 23 H 3.349476 4.494660 2.242424 2.823898 2.199198 21 22 23 21 H 0.000000 22 C 2.199198 0.000000 23 H 2.724100 1.079936 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): 1.1903926 0.8102335 0.6284265 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 802.8649541884 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= 8.50D-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 0.000000 -0.000018 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.695247392 A.U. after 14 cycles NFock= 14 Conv=0.45D-09 -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=274643713. 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= 1.62D-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= 1.29D-02 3.31D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.81D-05 1.98D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.93D-07 7.86D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.47D-10 3.95D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.52D-13 8.56D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-16 1.98D-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 -0.001782283 -0.000038907 0.000966965 2 6 -0.005655019 -0.001160964 0.004074243 3 6 -0.005655026 0.001160968 0.004074247 4 6 -0.001782284 0.000038909 0.000966964 5 1 0.000214690 0.000036682 0.000155547 6 1 -0.000216112 0.000000747 -0.000349983 7 1 0.000214690 -0.000036682 0.000155547 8 1 -0.000216112 -0.000000747 -0.000349984 9 1 -0.000739192 0.000120276 0.000500401 10 1 -0.000739192 -0.000120276 0.000500400 11 6 -0.000055541 0.000421501 -0.000031563 12 1 0.000078548 0.000020133 -0.000056530 13 6 -0.000055538 -0.000421501 -0.000031565 14 1 0.000078549 -0.000020133 -0.000056530 15 8 0.000566874 -0.000000001 0.000457135 16 6 0.001868060 0.000101139 -0.000987523 17 8 -0.000210727 -0.000111404 0.001142966 18 6 0.001868060 -0.000101140 -0.000987524 19 8 -0.000210727 0.000111402 0.001142963 20 6 0.005867284 0.000236737 -0.005361775 21 1 0.000346857 0.000000650 -0.000281313 22 6 0.005867285 -0.000236739 -0.005361777 23 1 0.000346857 -0.000000650 -0.000281313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867285 RMS 0.001902065 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 = 0.000000321 at pt 33 Maximum DWI gradient std dev = 0.004320811 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 2.74841 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506425 -0.780088 -0.575024 2 6 0 -1.553930 -1.411815 0.412263 3 6 0 -1.553930 1.411815 0.412263 4 6 0 -2.506425 0.780088 -0.575024 5 1 0 -2.326449 -1.171378 -1.583419 6 1 0 -3.512415 -1.137898 -0.314151 7 1 0 -2.326449 1.171378 -1.583419 8 1 0 -3.512415 1.137899 -0.314151 9 1 0 -1.422956 2.490126 0.350669 10 1 0 -1.422956 -2.490126 0.350670 11 6 0 -1.012645 0.723956 1.443375 12 1 0 -0.432911 1.244312 2.200912 13 6 0 -1.012646 -0.723955 1.443375 14 1 0 -0.432912 -1.244312 2.200912 15 8 0 1.997099 0.000000 0.381338 16 6 0 1.466720 -1.135977 -0.238195 17 8 0 1.849047 -2.244587 0.019292 18 6 0 1.466720 1.135977 -0.238195 19 8 0 1.849047 2.244587 0.019292 20 6 0 0.461286 -0.672872 -1.219831 21 1 0 -0.051765 -1.362398 -1.873835 22 6 0 0.461286 0.672872 -1.219831 23 1 0 -0.051765 1.362398 -1.873836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510318 0.000000 3 C 2.585812 2.823629 0.000000 4 C 1.560177 2.585812 1.510318 0.000000 5 H 1.096522 2.153449 3.354462 2.203968 0.000000 6 H 1.099136 2.106744 3.296116 2.181455 1.737434 7 H 2.203968 3.354463 2.153449 1.096522 2.342757 8 H 2.181455 3.296116 2.106744 1.099136 2.889691 9 H 3.567228 3.904624 1.087981 2.225992 4.238350 10 H 2.225992 1.087981 3.904624 3.567228 2.509202 11 C 2.927023 2.432631 1.352528 2.511665 3.805240 12 H 4.012914 3.392780 2.117547 3.495823 4.872597 13 C 2.511665 1.352528 2.432631 2.927022 3.329827 14 H 3.495823 2.117547 3.392780 4.012914 4.232253 15 O 4.669571 3.821517 3.821516 4.669571 4.891367 16 C 4.003247 3.102178 4.004830 4.423871 4.024799 17 O 4.633368 3.525364 5.010384 5.335917 4.599481 18 C 4.423871 4.004830 3.102178 4.003247 4.639143 19 O 5.335917 5.010385 3.525363 4.633368 5.627812 20 C 3.038845 2.696454 3.327273 3.366627 2.855201 21 H 2.837491 2.735908 3.896024 3.507494 2.301091 22 C 3.366627 3.327273 2.696453 3.038845 3.362279 23 H 3.507494 3.896024 2.735907 2.837491 3.417390 6 7 8 9 10 6 H 0.000000 7 H 2.889691 0.000000 8 H 2.275797 1.737434 0.000000 9 H 4.239150 2.509202 2.576111 0.000000 10 H 2.576111 4.238350 4.239149 4.980252 0.000000 11 C 3.578303 3.329827 3.083682 2.117007 3.419456 12 H 4.635064 4.232253 3.977463 2.440417 4.283645 13 C 3.083683 3.805240 3.578302 3.419456 2.117007 14 H 3.977463 4.872597 4.635063 4.283645 2.440417 15 O 5.668622 4.891367 5.668621 4.230655 4.230656 16 C 4.979715 4.639143 5.474309 4.673928 3.245105 17 O 5.484635 5.627812 6.348045 5.764834 3.297894 18 C 5.474309 4.024800 4.979715 3.245105 4.673928 19 O 6.348044 4.599481 5.484635 3.297893 5.764835 20 C 4.102049 3.362279 4.459758 4.002673 3.052744 21 H 3.802514 3.417390 4.545349 4.655161 2.846113 22 C 4.459758 2.855201 4.102049 3.052744 4.002673 23 H 4.545349 2.301091 3.802514 2.846112 4.655162 11 12 13 14 15 11 C 0.000000 12 H 1.086611 0.000000 13 C 1.447911 2.187243 0.000000 14 H 2.187243 2.488624 1.086611 0.000000 15 O 3.272705 3.280871 3.272705 3.280871 0.000000 16 C 3.526227 3.901745 3.024019 3.093474 1.398416 17 O 4.362286 4.705233 3.539720 3.311699 2.278413 18 C 3.024019 3.093473 3.526227 3.901745 1.398416 19 O 3.539720 3.311699 4.362286 4.705233 2.278413 20 C 3.349069 4.022022 3.044298 3.581566 2.318452 21 H 4.034855 4.852193 3.512092 4.094238 3.337631 22 C 3.044298 3.581565 3.349070 4.022022 2.318452 23 H 3.512092 4.094238 4.034855 4.852193 3.337631 16 17 18 19 20 16 C 0.000000 17 O 1.200621 0.000000 18 C 2.271954 3.411845 0.000000 19 O 3.411845 4.489174 1.200621 0.000000 20 C 1.479518 2.435486 2.290511 3.460184 0.000000 21 H 2.243297 2.824053 3.350074 4.495260 1.079995 22 C 2.290511 3.460184 1.479518 2.435486 1.345744 23 H 3.350074 4.495260 2.243297 2.824053 2.198470 21 22 23 21 H 0.000000 22 C 2.198470 0.000000 23 H 2.724797 1.079995 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): 1.1870995 0.8057082 0.6262048 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 801.6570657962 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= 8.58D-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= -0.000221 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.696528365 A.U. after 13 cycles NFock= 13 Conv=0.72D-09 -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=274643713. 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= 1.62D-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= 1.28D-02 3.43D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.01D-05 2.00D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-07 7.82D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.53D-10 4.07D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.59D-13 8.33D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D-16 2.07D-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 -0.001829973 -0.000032032 0.000987733 2 6 -0.005253574 -0.000971225 0.003738096 3 6 -0.005253579 0.000971228 0.003738100 4 6 -0.001829975 0.000032034 0.000987733 5 1 0.000184607 0.000037237 0.000156877 6 1 -0.000205598 -0.000003417 -0.000312117 7 1 0.000184607 -0.000037237 0.000156877 8 1 -0.000205598 0.000003417 -0.000312117 9 1 -0.000705117 0.000097428 0.000475074 10 1 -0.000705116 -0.000097428 0.000475073 11 6 -0.000141209 0.000352856 -0.000016271 12 1 0.000052048 0.000018869 -0.000042118 13 6 -0.000141207 -0.000352857 -0.000016272 14 1 0.000052048 -0.000018869 -0.000042118 15 8 0.000580739 -0.000000001 0.000336460 16 6 0.001823882 0.000074806 -0.000971957 17 8 -0.000157877 -0.000097101 0.001134973 18 6 0.001823881 -0.000074807 -0.000971958 19 8 -0.000157877 0.000097099 0.001134971 20 6 0.005575427 0.000183021 -0.005013240 21 1 0.000367016 0.000000884 -0.000305280 22 6 0.005575428 -0.000183022 -0.005013241 23 1 0.000367016 -0.000000884 -0.000305280 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575428 RMS 0.001787459 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 = 0.000000219 at pt 28 Maximum DWI gradient std dev = 0.004219945 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 3.02327 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511429 -0.780074 -0.572260 2 6 0 -1.567966 -1.414252 0.422158 3 6 0 -1.567965 1.414252 0.422158 4 6 0 -2.511429 0.780074 -0.572260 5 1 0 -2.320810 -1.170432 -1.579224 6 1 0 -3.520265 -1.138543 -0.323368 7 1 0 -2.320810 1.170432 -1.579224 8 1 0 -3.520265 1.138544 -0.323368 9 1 0 -1.445309 2.493879 0.365675 10 1 0 -1.445309 -2.493879 0.365676 11 6 0 -1.013136 0.724873 1.443394 12 1 0 -0.431517 1.244941 2.199682 13 6 0 -1.013137 -0.724873 1.443394 14 1 0 -0.431518 -1.244941 2.199682 15 8 0 1.998338 0.000000 0.381936 16 6 0 1.471664 -1.135746 -0.240833 17 8 0 1.848801 -2.244828 0.021639 18 6 0 1.471664 1.135746 -0.240833 19 8 0 1.848801 2.244828 0.021638 20 6 0 0.476312 -0.672213 -1.233271 21 1 0 -0.039779 -1.362613 -1.884090 22 6 0 0.476312 0.672213 -1.233271 23 1 0 -0.039779 1.362613 -1.884090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510355 0.000000 3 C 2.587288 2.828504 0.000000 4 C 1.560149 2.587288 1.510355 0.000000 5 H 1.096673 2.152151 3.354533 2.203358 0.000000 6 H 1.099181 2.107913 3.299098 2.181924 1.736918 7 H 2.203358 3.354534 2.152151 1.096673 2.340863 8 H 2.181924 3.299098 2.107913 1.099181 2.889158 9 H 3.568628 3.910464 1.088039 2.225637 4.239848 10 H 2.225637 1.088039 3.910464 3.568628 2.510109 11 C 2.927902 2.434464 1.351296 2.512128 3.799791 12 H 4.013774 3.394468 2.116547 3.496540 4.866578 13 C 2.512128 1.351296 2.434464 2.927902 3.323365 14 H 3.496540 2.116547 3.394468 4.013774 4.225531 15 O 4.675148 3.836698 3.836698 4.675148 4.885806 16 C 4.012652 3.123536 4.022611 4.432296 4.021860 17 O 4.637868 3.539006 5.022308 5.339883 4.593772 18 C 4.432295 4.022611 3.123535 4.012652 4.636012 19 O 5.339883 5.022308 3.539006 4.637868 5.622492 20 C 3.061889 2.733156 3.357507 3.387133 2.862131 21 H 2.858199 2.767093 3.919836 3.524352 2.309324 22 C 3.387133 3.357507 2.733155 3.061889 3.367330 23 H 3.524352 3.919836 2.767093 2.858199 3.422332 6 7 8 9 10 6 H 0.000000 7 H 2.889158 0.000000 8 H 2.277087 1.736918 0.000000 9 H 4.239660 2.510109 2.572384 0.000000 10 H 2.572384 4.239848 4.239660 4.987758 0.000000 11 C 3.588797 3.323365 3.094877 2.116042 3.421786 12 H 4.646196 4.225531 3.989669 2.439508 4.286039 13 C 3.094877 3.799791 3.588797 3.421786 2.116042 14 H 3.989670 4.866578 4.646196 4.286039 2.439508 15 O 5.678796 4.885806 5.678795 4.251870 4.251871 16 C 4.992613 4.636012 5.486216 4.695824 3.274311 17 O 5.492701 5.622492 6.355557 5.781424 3.321377 18 C 5.486216 4.021860 4.992613 3.274311 4.695824 19 O 6.355557 4.593772 5.492701 3.321377 5.781425 20 C 4.125290 3.367331 4.481004 4.034030 3.093174 21 H 3.820974 3.422332 4.561296 4.680757 2.883873 22 C 4.481004 2.862132 4.125290 3.093174 4.034030 23 H 4.561296 2.309324 3.820974 2.883873 4.680758 11 12 13 14 15 11 C 0.000000 12 H 1.086611 0.000000 13 C 1.449746 2.188702 0.000000 14 H 2.188702 2.489881 1.086611 0.000000 15 O 3.274312 3.279982 3.274312 3.279982 0.000000 16 C 3.531679 3.904598 3.029798 3.096795 1.398265 17 O 4.362476 4.703426 3.538692 3.308097 2.278471 18 C 3.029797 3.096795 3.531679 3.904598 1.398265 19 O 3.538691 3.308096 4.362476 4.703426 2.278471 20 C 3.366726 4.035443 3.063620 3.596852 2.318906 21 H 4.046872 4.861069 3.525094 4.104206 3.338489 22 C 3.063620 3.596851 3.366726 4.035443 2.318906 23 H 3.525094 4.104205 4.046872 4.861069 3.338489 16 17 18 19 20 16 C 0.000000 17 O 1.200494 0.000000 18 C 2.271492 3.411657 0.000000 19 O 3.411657 4.489657 1.200494 0.000000 20 C 1.480041 2.435496 2.290060 3.459430 0.000000 21 H 2.244154 2.824330 3.350605 4.495795 1.080078 22 C 2.290060 3.459430 1.480041 2.435496 1.344426 23 H 3.350605 4.495795 2.244154 2.824330 2.197825 21 22 23 21 H 0.000000 22 C 2.197825 0.000000 23 H 2.725226 1.080078 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): 1.1838936 0.8010761 0.6239240 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 800.4405318814 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= 8.65D-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= -0.000226 0.000000 -0.000013 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.697729690 A.U. after 13 cycles NFock= 13 Conv=0.72D-09 -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=274643713. 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= 1.63D-01 1.18D-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= 1.27D-02 3.54D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.21D-05 2.03D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-07 7.76D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.59D-10 4.19D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.67D-13 8.09D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D-16 2.18D-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 -0.001848708 -0.000027124 0.000995505 2 6 -0.004835309 -0.000800052 0.003397009 3 6 -0.004835313 0.000800055 0.003397013 4 6 -0.001848709 0.000027125 0.000995504 5 1 0.000153408 0.000036763 0.000155623 6 1 -0.000194238 -0.000006278 -0.000272564 7 1 0.000153408 -0.000036763 0.000155623 8 1 -0.000194238 0.000006278 -0.000272565 9 1 -0.000659858 0.000075888 0.000442824 10 1 -0.000659858 -0.000075888 0.000442824 11 6 -0.000230699 0.000294393 0.000001593 12 1 0.000030071 0.000016948 -0.000030715 13 6 -0.000230697 -0.000294394 0.000001591 14 1 0.000030071 -0.000016948 -0.000030715 15 8 0.000592404 -0.000000001 0.000228445 16 6 0.001760170 0.000052898 -0.000940860 17 8 -0.000108959 -0.000079998 0.001103666 18 6 0.001760170 -0.000052898 -0.000940861 19 8 -0.000108958 0.000079997 0.001103663 20 6 0.005259906 0.000139515 -0.004648464 21 1 0.000378016 0.000001325 -0.000317836 22 6 0.005259906 -0.000139516 -0.004648465 23 1 0.000378016 -0.000001325 -0.000317836 ------------------------------------------------------------------- Cartesian Forces: Max 0.005259906 RMS 0.001667005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000145 at pt 28 Maximum DWI gradient std dev = 0.004201991 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 3.29812 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516832 -0.780052 -0.569279 2 6 0 -1.581796 -1.416391 0.431769 3 6 0 -1.581796 1.416391 0.431769 4 6 0 -2.516832 0.780052 -0.569279 5 1 0 -2.315838 -1.169445 -1.574764 6 1 0 -3.528212 -1.139282 -0.331919 7 1 0 -2.315839 1.169445 -1.574764 8 1 0 -3.528211 1.139282 -0.331919 9 1 0 -1.467608 2.497260 0.380578 10 1 0 -1.467609 -2.497260 0.380579 11 6 0 -1.013926 0.725685 1.443479 12 1 0 -0.430744 1.245539 2.198711 13 6 0 -1.013926 -0.725685 1.443479 14 1 0 -0.430745 -1.245539 2.198712 15 8 0 1.999694 0.000000 0.382356 16 6 0 1.476770 -1.135551 -0.243556 17 8 0 1.848639 -2.245051 0.024068 18 6 0 1.476770 1.135551 -0.243556 19 8 0 1.848639 2.245051 0.024068 20 6 0 0.491490 -0.671657 -1.246626 21 1 0 -0.026584 -1.362722 -1.895325 22 6 0 0.491490 0.671657 -1.246626 23 1 0 -0.026584 1.362722 -1.895325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510402 0.000000 3 C 2.588581 2.832782 0.000000 4 C 1.560105 2.588581 1.510402 0.000000 5 H 1.096825 2.150808 3.354331 2.202712 0.000000 6 H 1.099215 2.109157 3.302002 2.182447 1.736497 7 H 2.202712 3.354331 2.150808 1.096825 2.338889 8 H 2.182447 3.302002 2.109157 1.099215 2.888725 9 H 3.569857 3.915651 1.088089 2.225287 4.241177 10 H 2.225287 1.088089 3.915651 3.569857 2.511166 11 C 2.928680 2.436088 1.350226 2.512544 3.794244 12 H 4.014542 3.396009 2.115702 3.497172 4.860539 13 C 2.512544 1.350226 2.436088 2.928680 3.316880 14 H 3.497172 2.115702 3.396009 4.014542 4.218825 15 O 4.681143 3.851711 3.851710 4.681143 4.880752 16 C 4.022603 3.144799 4.040210 4.441227 4.019595 17 O 4.642803 3.552574 5.033911 5.344217 4.588689 18 C 4.441227 4.040210 3.144799 4.022603 4.633465 19 O 5.344217 5.033911 3.552574 4.642803 5.617644 20 C 3.085540 2.769504 3.387546 3.408264 2.869941 21 H 2.880840 2.799452 3.944302 3.542770 2.319655 22 C 3.408264 3.387546 2.769504 3.085540 3.373192 23 H 3.542770 3.944302 2.799452 2.880840 3.428602 6 7 8 9 10 6 H 0.000000 7 H 2.888725 0.000000 8 H 2.278564 1.736497 0.000000 9 H 4.240068 2.511166 2.568627 0.000000 10 H 2.568627 4.241177 4.240068 4.994520 0.000000 11 C 3.598857 3.316880 3.105597 2.115199 3.423881 12 H 4.656798 4.218826 4.001210 2.438750 4.288267 13 C 3.105597 3.794244 3.598857 3.423881 2.115199 14 H 4.001210 4.860539 4.656797 4.288267 2.438750 15 O 5.689103 4.880752 5.689103 4.272996 4.272996 16 C 5.005763 4.633466 5.498410 4.717651 3.303507 17 O 5.500907 5.617644 6.363251 5.797768 3.344878 18 C 5.498411 4.019595 5.005763 3.303507 4.717651 19 O 6.363251 4.588689 5.500907 3.344878 5.797768 20 C 4.148899 3.373192 4.502687 4.065452 3.133479 21 H 3.841297 3.428602 4.578827 4.706989 2.922921 22 C 4.502687 2.869942 4.148899 3.133479 4.065452 23 H 4.578827 2.319655 3.841296 2.922921 4.706990 11 12 13 14 15 11 C 0.000000 12 H 1.086611 0.000000 13 C 1.451370 2.190022 0.000000 14 H 2.190022 2.491077 1.086611 0.000000 15 O 3.276355 3.279870 3.276355 3.279870 0.000000 16 C 3.537493 3.908052 3.036058 3.100868 1.398103 17 O 4.362829 4.702008 3.538005 3.305101 2.278473 18 C 3.036057 3.100868 3.537493 3.908053 1.398103 19 O 3.538005 3.305100 4.362829 4.702008 2.278473 20 C 3.384598 4.049260 3.083158 3.612507 2.319350 21 H 4.060037 4.871089 3.539530 4.115606 3.339258 22 C 3.083158 3.612507 3.384599 4.049260 2.319349 23 H 3.539530 4.115606 4.060037 4.871089 3.339258 16 17 18 19 20 16 C 0.000000 17 O 1.200374 0.000000 18 C 2.271103 3.411507 0.000000 19 O 3.411507 4.490101 1.200374 0.000000 20 C 1.480582 2.435587 2.289744 3.458858 0.000000 21 H 2.244999 2.824719 3.351087 4.496283 1.080177 22 C 2.289744 3.458858 1.480582 2.435587 1.343314 23 H 3.351087 4.496283 2.244999 2.824719 2.197250 21 22 23 21 H 0.000000 22 C 2.197250 0.000000 23 H 2.725444 1.080177 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): 1.1807797 0.7963421 0.6215839 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 799.2171684950 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= 8.72D-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= -0.000228 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.698847613 A.U. after 13 cycles NFock= 13 Conv=0.71D-09 -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=274643713. 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= 1.63D-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= 1.26D-02 3.65D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.44D-05 2.05D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.08D-07 7.69D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.66D-10 4.30D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.76D-13 7.85D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-16 2.29D-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 -0.001841881 -0.000023677 0.000991232 2 6 -0.004413860 -0.000649634 0.003060237 3 6 -0.004413864 0.000649636 0.003060240 4 6 -0.001841882 0.000023678 0.000991232 5 1 0.000122212 0.000035421 0.000151983 6 1 -0.000182598 -0.000008011 -0.000232889 7 1 0.000122212 -0.000035421 0.000151983 8 1 -0.000182599 0.000008011 -0.000232889 9 1 -0.000607040 0.000056684 0.000405903 10 1 -0.000607039 -0.000056684 0.000405902 11 6 -0.000319466 0.000244984 0.000022108 12 1 0.000012150 0.000014704 -0.000021837 13 6 -0.000319464 -0.000244984 0.000022107 14 1 0.000012150 -0.000014704 -0.000021837 15 8 0.000601076 0.000000000 0.000136407 16 6 0.001682394 0.000035253 -0.000898174 17 8 -0.000064908 -0.000061950 0.001052422 18 6 0.001682394 -0.000035254 -0.000898175 19 8 -0.000064908 0.000061949 0.001052420 20 6 0.004931388 0.000104577 -0.004278525 21 1 0.000381073 0.000001845 -0.000320663 22 6 0.004931388 -0.000104578 -0.004278525 23 1 0.000381073 -0.000001845 -0.000320663 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931388 RMS 0.001544500 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 = 0.000000081 at pt 27 Maximum DWI gradient std dev = 0.004217306 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 3.57297 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522631 -0.780026 -0.566081 2 6 0 -1.595409 -1.418254 0.441089 3 6 0 -1.595409 1.418254 0.441088 4 6 0 -2.522631 0.780026 -0.566081 5 1 0 -2.311622 -1.168433 -1.570061 6 1 0 -3.536262 -1.140087 -0.339725 7 1 0 -2.311623 1.168433 -1.570061 8 1 0 -3.536262 1.140087 -0.339725 9 1 0 -1.489650 2.500263 0.395243 10 1 0 -1.489650 -2.500262 0.395244 11 6 0 -1.015055 0.726406 1.443646 12 1 0 -0.430540 1.246096 2.197962 13 6 0 -1.015055 -0.726406 1.443646 14 1 0 -0.430541 -1.246096 2.197963 15 8 0 2.001178 0.000000 0.382611 16 6 0 1.482031 -1.135386 -0.246351 17 8 0 1.848565 -2.245250 0.026554 18 6 0 1.482031 1.135386 -0.246351 19 8 0 1.848565 2.245250 0.026553 20 6 0 0.506837 -0.671186 -1.259891 21 1 0 -0.012279 -1.362750 -1.907411 22 6 0 0.506837 0.671186 -1.259891 23 1 0 -0.012279 1.362749 -1.907411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510452 0.000000 3 C 2.589704 2.836508 0.000000 4 C 1.560052 2.589704 1.510452 0.000000 5 H 1.096978 2.149441 3.353899 2.202044 0.000000 6 H 1.099240 2.110440 3.304798 2.183007 1.736166 7 H 2.202044 3.353899 2.149441 1.096978 2.336867 8 H 2.183007 3.304798 2.110440 1.099240 2.888379 9 H 3.570923 3.920212 1.088131 2.224951 4.242333 10 H 2.224951 1.088131 3.920212 3.570923 2.512335 11 C 2.929355 2.437519 1.349291 2.512899 3.788658 12 H 4.015215 3.397394 2.114985 3.497713 4.854526 13 C 2.512899 1.349291 2.437519 2.929355 3.310423 14 H 3.497713 2.114985 3.397394 4.015215 4.212185 15 O 4.687569 3.866562 3.866562 4.687569 4.876311 16 C 4.033091 3.165948 4.057621 4.450657 4.018097 17 O 4.648167 3.566051 5.045202 5.348913 4.584307 18 C 4.450657 4.057621 3.165947 4.033091 4.631587 19 O 5.348913 5.045202 3.566051 4.648167 5.613339 20 C 3.109806 2.805509 3.417386 3.430024 2.878745 21 H 2.905272 2.832814 3.969349 3.562657 2.332069 22 C 3.430024 3.417386 2.805509 3.109806 3.379958 23 H 3.562657 3.969349 2.832814 2.905272 3.436229 6 7 8 9 10 6 H 0.000000 7 H 2.888379 0.000000 8 H 2.280174 1.736166 0.000000 9 H 4.240394 2.512335 2.564932 0.000000 10 H 2.564932 4.242333 4.240394 5.000525 0.000000 11 C 3.608420 3.310424 3.115771 2.114463 3.425752 12 H 4.666823 4.212185 4.012057 2.438123 4.290304 13 C 3.115771 3.788658 3.608419 3.425752 2.114463 14 H 4.012057 4.854526 4.666822 4.290304 2.438123 15 O 5.699545 4.876311 5.699545 4.293873 4.293874 16 C 5.019164 4.631587 5.510876 4.739248 3.332479 17 O 5.509257 5.613339 6.371109 5.813734 3.368181 18 C 5.510876 4.018097 5.019163 3.332479 4.739248 19 O 6.371109 4.584307 5.509256 3.368180 5.813734 20 C 4.172915 3.379958 4.524827 4.096768 3.173476 21 H 3.863376 3.436230 4.597857 4.733678 2.962901 22 C 4.524827 2.878745 4.172915 3.173475 4.096769 23 H 4.597857 2.332069 3.863376 2.962900 4.733678 11 12 13 14 15 11 C 0.000000 12 H 1.086613 0.000000 13 C 1.452812 2.191213 0.000000 14 H 2.191213 2.492192 1.086613 0.000000 15 O 3.278890 3.280474 3.278891 3.280474 0.000000 16 C 3.543698 3.912040 3.042827 3.105617 1.397930 17 O 4.363394 4.700940 3.537705 3.302673 2.278424 18 C 3.042826 3.105616 3.543698 3.912040 1.397930 19 O 3.537705 3.302672 4.363394 4.700940 2.278424 20 C 3.402724 4.063422 3.102953 3.628491 2.319776 21 H 4.074275 4.882121 3.555289 4.128274 3.339954 22 C 3.102952 3.628491 3.402724 4.063422 2.319776 23 H 3.555288 4.128274 4.074275 4.882122 3.339954 16 17 18 19 20 16 C 0.000000 17 O 1.200259 0.000000 18 C 2.270773 3.411382 0.000000 19 O 3.411382 4.490501 1.200259 0.000000 20 C 1.481131 2.435745 2.289535 3.458435 0.000000 21 H 2.245835 2.825202 3.351532 4.496735 1.080289 22 C 2.289535 3.458435 1.481131 2.435745 1.342372 23 H 3.351532 4.496735 2.245835 2.825202 2.196738 21 22 23 21 H 0.000000 22 C 2.196738 0.000000 23 H 2.725499 1.080289 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): 1.1777600 0.7915100 0.6191834 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 797.9881641296 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= 8.79D-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 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.699881001 A.U. after 13 cycles NFock= 13 Conv=0.69D-09 -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=274643713. 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= 1.64D-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= 1.26D-02 3.76D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-04 2.07D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D-07 7.59D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.74D-10 4.39D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-13 7.59D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.16D-16 2.41D-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 -0.001813425 -0.000021192 0.000976071 2 6 -0.004000313 -0.000520500 0.002735198 3 6 -0.004000316 0.000520502 0.002735201 4 6 -0.001813426 0.000021193 0.000976070 5 1 0.000092056 0.000033352 0.000146248 6 1 -0.000171132 -0.000008818 -0.000194420 7 1 0.000092056 -0.000033352 0.000146248 8 1 -0.000171133 0.000008818 -0.000194420 9 1 -0.000550170 0.000040441 0.000366443 10 1 -0.000550170 -0.000040441 0.000366443 11 6 -0.000403541 0.000203425 0.000044883 12 1 -0.000002292 0.000012397 -0.000014937 13 6 -0.000403539 -0.000203425 0.000044881 14 1 -0.000002292 -0.000012397 -0.000014937 15 8 0.000605725 0.000000000 0.000061973 16 6 0.001595414 0.000021418 -0.000847463 17 8 -0.000025847 -0.000044498 0.000985037 18 6 0.001595414 -0.000021419 -0.000847463 19 8 -0.000025846 0.000044497 0.000985035 20 6 0.004598896 0.000076906 -0.003912522 21 1 0.000377493 0.000002400 -0.000315524 22 6 0.004598896 -0.000076907 -0.003912522 23 1 0.000377493 -0.000002400 -0.000315524 ------------------------------------------------------------------- Cartesian Forces: Max 0.004598896 RMS 0.001423078 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 = 0.000000030 at pt 25 Maximum DWI gradient std dev = 0.004230657 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 3.84783 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528821 -0.779998 -0.562669 2 6 0 -1.608794 -1.419867 0.450110 3 6 0 -1.608793 1.419867 0.450110 4 6 0 -2.528821 0.779998 -0.562669 5 1 0 -2.308242 -1.167414 -1.565141 6 1 0 -3.544427 -1.140931 -0.346717 7 1 0 -2.308243 1.167414 -1.565142 8 1 0 -3.544426 1.140932 -0.346716 9 1 0 -1.511259 2.502893 0.409548 10 1 0 -1.511260 -2.502893 0.409548 11 6 0 -1.016563 0.727049 1.443911 12 1 0 -0.430868 1.246607 2.197408 13 6 0 -1.016564 -0.727049 1.443912 14 1 0 -0.430869 -1.246606 2.197408 15 8 0 2.002800 0.000000 0.382718 16 6 0 1.487443 -1.135244 -0.249205 17 8 0 1.848580 -2.245427 0.029064 18 6 0 1.487443 1.135244 -0.249205 19 8 0 1.848580 2.245427 0.029064 20 6 0 0.522364 -0.670786 -1.273059 21 1 0 0.003043 -1.362717 -1.920220 22 6 0 0.522364 0.670786 -1.273059 23 1 0 0.003043 1.362716 -1.920220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510497 0.000000 3 C 2.590671 2.839733 0.000000 4 C 1.559997 2.590671 1.510497 0.000000 5 H 1.097131 2.148069 3.353280 2.201368 0.000000 6 H 1.099256 2.111732 3.307461 2.183589 1.735918 7 H 2.201368 3.353280 2.148069 1.097131 2.334828 8 H 2.183589 3.307460 2.111732 1.099256 2.888108 9 H 3.571836 3.924182 1.088166 2.224636 4.243317 10 H 2.224636 1.088166 3.924182 3.571836 2.513580 11 C 2.929928 2.438775 1.348471 2.513183 3.783097 12 H 4.015788 3.398623 2.114374 3.498164 4.848588 13 C 2.513183 1.348471 2.438775 2.929928 3.304051 14 H 3.498164 2.114374 3.398623 4.015788 4.205661 15 O 4.694437 3.881259 3.881258 4.694437 4.872586 16 C 4.044111 3.186962 4.074838 4.460581 4.017455 17 O 4.653952 3.579422 5.056193 5.353969 4.580696 18 C 4.460581 4.074839 3.186962 4.044111 4.630459 19 O 5.353969 5.056193 3.579421 4.653952 5.609647 20 C 3.134695 2.841173 3.447023 3.452413 2.888647 21 H 2.931355 2.867010 3.994903 3.583924 2.346543 22 C 3.452413 3.447023 2.841173 3.134695 3.387716 23 H 3.583924 3.994903 2.867010 2.931355 3.445241 6 7 8 9 10 6 H 0.000000 7 H 2.888108 0.000000 8 H 2.281863 1.735918 0.000000 9 H 4.240656 2.513580 2.561376 0.000000 10 H 2.561375 4.243317 4.240656 5.005786 0.000000 11 C 3.617429 3.304051 3.125338 2.113825 3.427412 12 H 4.676233 4.205661 4.022186 2.437610 4.292136 13 C 3.125338 3.783097 3.617429 3.427412 2.113825 14 H 4.022186 4.848588 4.676232 4.292136 2.437610 15 O 5.710124 4.872586 5.710124 4.314372 4.314372 16 C 5.032817 4.630459 5.523603 4.760484 3.361047 17 O 5.517757 5.609648 6.379118 5.829222 3.391103 18 C 5.523603 4.017456 5.032817 3.361046 4.760484 19 O 6.379118 4.580696 5.517757 3.391102 5.829222 20 C 4.197372 3.387717 4.547440 4.127836 3.213006 21 H 3.887113 3.445241 4.618302 4.760659 3.003488 22 C 4.547440 2.888647 4.197372 3.213006 4.127836 23 H 4.618302 2.346544 3.887113 3.003487 4.760659 11 12 13 14 15 11 C 0.000000 12 H 1.086617 0.000000 13 C 1.454098 2.192284 0.000000 14 H 2.192284 2.493213 1.086617 0.000000 15 O 3.281964 3.281748 3.281964 3.281748 0.000000 16 C 3.550327 3.916509 3.050133 3.110986 1.397747 17 O 4.364224 4.700202 3.537840 3.300795 2.278332 18 C 3.050133 3.110986 3.550327 3.916509 1.397747 19 O 3.537840 3.300794 4.364224 4.700202 2.278332 20 C 3.421135 4.077890 3.123042 3.644772 2.320181 21 H 4.089511 4.894048 3.572262 4.142056 3.340590 22 C 3.123042 3.644772 3.421135 4.077890 2.320181 23 H 3.572262 4.142056 4.089511 4.894049 3.340590 16 17 18 19 20 16 C 0.000000 17 O 1.200150 0.000000 18 C 2.270488 3.411274 0.000000 19 O 3.411274 4.490853 1.200150 0.000000 20 C 1.481680 2.435953 2.289410 3.458131 0.000000 21 H 2.246659 2.825755 3.351946 4.497156 1.080407 22 C 2.289410 3.458131 1.481680 2.435953 1.341572 23 H 3.351946 4.497156 2.246659 2.825755 2.196279 21 22 23 21 H 0.000000 22 C 2.196279 0.000000 23 H 2.725433 1.080407 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): 1.1748348 0.7865835 0.6167213 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 796.7542172804 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= 8.86D-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= -0.000230 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.700830875 A.U. after 13 cycles NFock= 13 Conv=0.26D-09 -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=274643713. 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= 1.65D-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= 1.29D-02 3.86D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-04 2.09D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-07 7.51D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-10 4.48D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.93D-13 7.46D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.19D-16 2.52D-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 -0.001767403 -0.000019288 0.000951304 2 6 -0.003602697 -0.000412106 0.002427195 3 6 -0.003602700 0.000412107 0.002427197 4 6 -0.001767404 0.000019289 0.000951304 5 1 0.000063830 0.000030739 0.000138822 6 1 -0.000160158 -0.000008932 -0.000158234 7 1 0.000063830 -0.000030739 0.000138822 8 1 -0.000160158 0.000008932 -0.000158234 9 1 -0.000492273 0.000027397 0.000326320 10 1 -0.000492273 -0.000027397 0.000326320 11 6 -0.000479659 0.000168517 0.000068982 12 1 -0.000013853 0.000010203 -0.000009489 13 6 -0.000479657 -0.000168517 0.000068981 14 1 -0.000013853 -0.000010203 -0.000009489 15 8 0.000605334 0.000000000 0.000005345 16 6 0.001503380 0.000010813 -0.000791856 17 8 0.000008714 -0.000028723 0.000905527 18 6 0.001503380 -0.000010814 -0.000791856 19 8 0.000008715 0.000028722 0.000905525 20 6 0.004268908 0.000055195 -0.003557044 21 1 0.000368544 0.000002946 -0.000304199 22 6 0.004268908 -0.000055196 -0.003557044 23 1 0.000368544 -0.000002946 -0.000304199 ------------------------------------------------------------------- Cartesian Forces: Max 0.004268908 RMS 0.001305027 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 = 0.000000015 at pt 73 Maximum DWI gradient std dev = 0.004223354 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 4.12268 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535396 -0.779972 -0.559049 2 6 0 -1.621937 -1.421255 0.458824 3 6 0 -1.621937 1.421255 0.458823 4 6 0 -2.535396 0.779972 -0.559049 5 1 0 -2.305770 -1.166402 -1.560036 6 1 0 -3.552718 -1.141792 -0.352836 7 1 0 -2.305770 1.166402 -1.560036 8 1 0 -3.552718 1.141793 -0.352836 9 1 0 -1.532296 2.505171 0.423389 10 1 0 -1.532297 -2.505171 0.423390 11 6 0 -1.018484 0.727624 1.444294 12 1 0 -0.431706 1.247067 2.197034 13 6 0 -1.018484 -0.727624 1.444294 14 1 0 -0.431706 -1.247066 2.197034 15 8 0 2.004564 0.000000 0.382699 16 6 0 1.493004 -1.135119 -0.252106 17 8 0 1.848690 -2.245580 0.031568 18 6 0 1.493004 1.135119 -0.252106 19 8 0 1.848690 2.245580 0.031568 20 6 0 0.538081 -0.670444 -1.286119 21 1 0 0.019292 -1.362640 -1.933628 22 6 0 0.538081 0.670444 -1.286119 23 1 0 0.019292 1.362640 -1.933628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510535 0.000000 3 C 2.591500 2.842510 0.000000 4 C 1.559944 2.591500 1.510535 0.000000 5 H 1.097283 2.146711 3.352519 2.200699 0.000000 6 H 1.099264 2.113008 3.309972 2.184181 1.735747 7 H 2.200699 3.352519 2.146711 1.097283 2.332804 8 H 2.184181 3.309972 2.113008 1.099264 2.887901 9 H 3.572613 3.927609 1.088194 2.224344 4.244135 10 H 2.224344 1.088194 3.927609 3.572613 2.514864 11 C 2.930401 2.439875 1.347751 2.513393 3.777623 12 H 4.016266 3.399701 2.113851 3.498526 4.842780 13 C 2.513393 1.347751 2.439875 2.930401 3.297822 14 H 3.498526 2.113851 3.399701 4.016266 4.199309 15 O 4.701754 3.895802 3.895802 4.701754 4.869670 16 C 4.055657 3.207827 4.091861 4.470995 4.017753 17 O 4.660156 3.592675 5.066900 5.359385 4.577921 18 C 4.470995 4.091861 3.207827 4.055657 4.630158 19 O 5.359385 5.066900 3.592675 4.660155 5.606635 20 C 3.160204 2.876495 3.476450 3.475428 2.899739 21 H 2.958953 2.901878 4.020887 3.606479 2.363048 22 C 3.475428 3.476451 2.876494 3.160204 3.396545 23 H 3.606479 4.020887 2.901878 2.958953 3.455653 6 7 8 9 10 6 H 0.000000 7 H 2.887901 0.000000 8 H 2.283585 1.735747 0.000000 9 H 4.240870 2.514864 2.558013 0.000000 10 H 2.558013 4.244136 4.240869 5.010343 0.000000 11 C 3.625843 3.297822 3.134254 2.113273 3.428879 12 H 4.684997 4.199309 4.031579 2.437199 4.293763 13 C 3.134255 3.777623 3.625842 3.428879 2.113273 14 H 4.031580 4.842780 4.684997 4.293763 2.437199 15 O 5.720847 4.869671 5.720847 4.334388 4.334388 16 C 5.046732 4.630158 5.536586 4.781260 3.389068 17 O 5.526420 5.606636 6.387274 5.844162 3.413500 18 C 5.536586 4.017754 5.046732 3.389068 4.781260 19 O 6.387274 4.577921 5.526420 3.413499 5.844162 20 C 4.222300 3.396545 4.570542 4.158535 3.251939 21 H 3.912408 3.455653 4.640080 4.787789 3.044395 22 C 4.570542 2.899740 4.222300 3.251938 4.158535 23 H 4.640080 2.363048 3.912408 3.044394 4.787789 11 12 13 14 15 11 C 0.000000 12 H 1.086622 0.000000 13 C 1.455248 2.193246 0.000000 14 H 2.193246 2.494133 1.086622 0.000000 15 O 3.285611 3.283656 3.285612 3.283656 0.000000 16 C 3.557409 3.921428 3.058006 3.116942 1.397557 17 O 4.365367 4.699790 3.538457 3.299466 2.278205 18 C 3.058006 3.116941 3.557409 3.921428 1.397557 19 O 3.538456 3.299466 4.365367 4.699790 2.278205 20 C 3.439861 4.092638 3.143457 3.661330 2.320565 21 H 4.105672 4.906764 3.590346 4.156817 3.341177 22 C 3.143457 3.661329 3.439862 4.092638 2.320565 23 H 3.590346 4.156817 4.105672 4.906764 3.341177 16 17 18 19 20 16 C 0.000000 17 O 1.200045 0.000000 18 C 2.270238 3.411174 0.000000 19 O 3.411174 4.491160 1.200045 0.000000 20 C 1.482223 2.436196 2.289350 3.457918 0.000000 21 H 2.247467 2.826354 3.352334 4.497549 1.080529 22 C 2.289350 3.457918 1.482223 2.436196 1.340889 23 H 3.352334 4.497549 2.247467 2.826354 2.195869 21 22 23 21 H 0.000000 22 C 2.195869 0.000000 23 H 2.725280 1.080529 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): 1.1720027 0.7815664 0.6141962 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 795.5156207983 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= 8.93D-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= -0.000230 0.000000 -0.000005 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.701699784 A.U. after 13 cycles NFock= 13 Conv=0.25D-09 -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=274643713. 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= 1.65D-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= 1.32D-02 3.95D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-07 7.84D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.90D-10 4.55D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.06D-13 7.71D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.32D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -0.001707421 -0.000017687 0.000918311 2 6 -0.003226241 -0.000322958 0.002139621 3 6 -0.003226243 0.000322959 0.002139623 4 6 -0.001707422 0.000017688 0.000918311 5 1 0.000038196 0.000027786 0.000130087 6 1 -0.000149818 -0.000008584 -0.000125075 7 1 0.000038196 -0.000027785 0.000130087 8 1 -0.000149818 0.000008584 -0.000125075 9 1 -0.000435609 0.000017427 0.000287009 10 1 -0.000435608 -0.000017427 0.000287009 11 6 -0.000545150 0.000139056 0.000092949 12 1 -0.000023054 0.000008207 -0.000005096 13 6 -0.000545148 -0.000139056 0.000092948 14 1 -0.000023053 -0.000008207 -0.000005096 15 8 0.000599136 0.000000000 -0.000034639 16 6 0.001409264 0.000002835 -0.000733841 17 8 0.000039705 -0.000015201 0.000817826 18 6 0.001409264 -0.000002835 -0.000733842 19 8 0.000039705 0.000015200 0.000817825 20 6 0.003945176 0.000038079 -0.003216101 21 1 0.000355384 0.000003431 -0.000288368 22 6 0.003945176 -0.000038080 -0.003216101 23 1 0.000355384 -0.000003432 -0.000288368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003945176 RMS 0.001191750 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.004187779 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 4.39753 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542353 -0.779949 -0.555228 2 6 0 -1.634831 -1.422445 0.467222 3 6 0 -1.634831 1.422445 0.467222 4 6 0 -2.542353 0.779949 -0.555229 5 1 0 -2.304264 -1.165410 -1.554775 6 1 0 -3.561151 -1.142651 -0.358040 7 1 0 -2.304264 1.165410 -1.554776 8 1 0 -3.561150 1.142651 -0.358039 9 1 0 -1.552653 2.507125 0.436684 10 1 0 -1.552654 -2.507125 0.436684 11 6 0 -1.020843 0.728140 1.444809 12 1 0 -0.433038 1.247475 2.196831 13 6 0 -1.020843 -0.728140 1.444810 14 1 0 -0.433038 -1.247474 2.196831 15 8 0 2.006474 0.000000 0.382578 16 6 0 1.498716 -1.135006 -0.255045 17 8 0 1.848904 -2.245712 0.034034 18 6 0 1.498716 1.135006 -0.255045 19 8 0 1.848904 2.245712 0.034033 20 6 0 0.553988 -0.670152 -1.299058 21 1 0 0.036383 -1.362533 -1.947519 22 6 0 0.553988 0.670152 -1.299058 23 1 0 0.036383 1.362533 -1.947519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510563 0.000000 3 C 2.592207 2.844890 0.000000 4 C 1.559897 2.592207 1.510563 0.000000 5 H 1.097434 2.145386 3.351657 2.200046 0.000000 6 H 1.099266 2.114249 3.312322 2.184770 1.735644 7 H 2.200046 3.351657 2.145386 1.097434 2.330820 8 H 2.184770 3.312322 2.114249 1.099266 2.887748 9 H 3.573268 3.930547 1.088217 2.224080 4.244801 10 H 2.224080 1.088217 3.930547 3.573268 2.516153 11 C 2.930780 2.440834 1.347115 2.513529 3.772295 12 H 4.016651 3.400636 2.113402 3.498803 4.837153 13 C 2.513529 1.347115 2.440834 2.930780 3.291790 14 H 3.498803 2.113402 3.400636 4.016651 4.193181 15 O 4.709525 3.910194 3.910193 4.709525 4.867646 16 C 4.067728 3.228530 4.108691 4.481897 4.019064 17 O 4.666779 3.605806 5.077346 5.365164 4.576043 18 C 4.481897 4.108691 3.228530 4.067728 4.630753 19 O 5.365164 5.077346 3.605805 4.666779 5.604362 20 C 3.186325 2.911464 3.505658 3.499057 2.912091 21 H 2.987935 2.937264 4.047226 3.630232 2.381540 22 C 3.499057 3.505658 2.911463 3.186325 3.406506 23 H 3.630231 4.047226 2.937264 2.987935 3.467474 6 7 8 9 10 6 H 0.000000 7 H 2.887748 0.000000 8 H 2.285301 1.735644 0.000000 9 H 4.241050 2.516153 2.554885 0.000000 10 H 2.554885 4.244802 4.241050 5.014249 0.000000 11 C 3.633632 3.291790 3.142490 2.112801 3.430171 12 H 4.693096 4.193181 4.040227 2.436878 4.295192 13 C 3.142490 3.772295 3.633632 3.430171 2.112801 14 H 4.040228 4.837153 4.693096 4.295192 2.436878 15 O 5.731719 4.867646 5.731719 4.353847 4.353847 16 C 5.060920 4.630753 5.549827 4.801506 3.416439 17 O 5.535265 5.604362 6.395578 5.858513 3.435267 18 C 5.549827 4.019064 5.060920 3.416438 4.801506 19 O 6.395578 4.576043 5.535265 3.435266 5.858513 20 C 4.247722 3.406506 4.594142 4.188774 3.290168 21 H 3.939168 3.467474 4.663115 4.814947 3.085377 22 C 4.594142 2.912092 4.247721 3.290168 4.188774 23 H 4.663115 2.381540 3.939168 3.085376 4.814947 11 12 13 14 15 11 C 0.000000 12 H 1.086628 0.000000 13 C 1.456280 2.194107 0.000000 14 H 2.194107 2.494949 1.086628 0.000000 15 O 3.289859 3.286171 3.289859 3.286172 0.000000 16 C 3.564968 3.926778 3.066468 3.123462 1.397362 17 O 4.366868 4.699713 3.539600 3.298702 2.278055 18 C 3.066467 3.123462 3.564968 3.926778 1.397362 19 O 3.539599 3.298701 4.366868 4.699713 2.278055 20 C 3.458919 4.107645 3.164217 3.678147 2.320930 21 H 4.122685 4.920176 3.609443 4.172437 3.341722 22 C 3.164216 3.678146 3.458919 4.107646 2.320930 23 H 3.609442 4.172437 4.122685 4.920176 3.341722 16 17 18 19 20 16 C 0.000000 17 O 1.199944 0.000000 18 C 2.270013 3.411078 0.000000 19 O 3.411078 4.491424 1.199944 0.000000 20 C 1.482755 2.436458 2.289338 3.457774 0.000000 21 H 2.248256 2.826975 3.352699 4.497912 1.080652 22 C 2.289338 3.457774 1.482755 2.436458 1.340304 23 H 3.352699 4.497912 2.248256 2.826975 2.195501 21 22 23 21 H 0.000000 22 C 2.195501 0.000000 23 H 2.725067 1.080652 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): 1.1692618 0.7764626 0.6116065 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 794.2724379814 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= 9.00D-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= -0.000232 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.702491219 A.U. after 12 cycles NFock= 12 Conv=0.10D-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=274643713. 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= 1.66D-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= 1.34D-02 4.03D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.32D-07 8.07D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.00D-10 4.61D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.15D-13 7.84D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.38D-16 2.75D-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 -0.001636389 -0.000016217 0.000878476 2 6 -0.002874311 -0.000250917 0.001874394 3 6 -0.002874313 0.000250918 0.001874396 4 6 -0.001636389 0.000016218 0.000878476 5 1 0.000015540 0.000024682 0.000120441 6 1 -0.000140113 -0.000007961 -0.000095390 7 1 0.000015540 -0.000024682 0.000120441 8 1 -0.000140113 0.000007961 -0.000095390 9 1 -0.000381710 0.000010155 0.000249589 10 1 -0.000381710 -0.000010155 0.000249589 11 6 -0.000597815 0.000114111 0.000115238 12 1 -0.000030240 0.000006443 -0.000001529 13 6 -0.000597814 -0.000114112 0.000115237 14 1 -0.000030240 -0.000006443 -0.000001529 15 8 0.000586623 0.000000000 -0.000060191 16 6 0.001314753 -0.000003089 -0.000675201 17 8 0.000068191 -0.000004038 0.000725531 18 6 0.001314753 0.000003089 -0.000675202 19 8 0.000068191 0.000004037 0.000725529 20 6 0.003629742 0.000024549 -0.002891986 21 1 0.000339041 0.000003854 -0.000269467 22 6 0.003629742 -0.000024550 -0.002891986 23 1 0.000339041 -0.000003854 -0.000269467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629742 RMS 0.001084019 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 = 0.000000054 at pt 69 Maximum DWI gradient std dev = 0.004127699 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 4.67239 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549685 -0.779930 -0.551217 2 6 0 -1.647468 -1.423462 0.475299 3 6 0 -1.647468 1.423462 0.475299 4 6 0 -2.549685 0.779930 -0.551217 5 1 0 -2.303770 -1.164450 -1.549393 6 1 0 -3.569740 -1.143490 -0.362299 7 1 0 -2.303770 1.164450 -1.549393 8 1 0 -3.569740 1.143491 -0.362298 9 1 0 -1.572252 2.508786 0.449366 10 1 0 -1.572252 -2.508786 0.449367 11 6 0 -1.023658 0.728603 1.445470 12 1 0 -0.434854 1.247830 2.196795 13 6 0 -1.023658 -0.728603 1.445470 14 1 0 -0.434854 -1.247830 2.196795 15 8 0 2.008524 0.000000 0.382381 16 6 0 1.504577 -1.134903 -0.258013 17 8 0 1.849236 -2.245824 0.036428 18 6 0 1.504577 1.134902 -0.258013 19 8 0 1.849236 2.245824 0.036428 20 6 0 0.570080 -0.669902 -1.311857 21 1 0 0.054236 -1.362409 -1.961786 22 6 0 0.570080 0.669901 -1.311857 23 1 0 0.054236 1.362408 -1.961786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510584 0.000000 3 C 2.592811 2.846925 0.000000 4 C 1.559859 2.592811 1.510584 0.000000 5 H 1.097582 2.144108 3.350732 2.199419 0.000000 6 H 1.099263 2.115439 3.314505 2.185348 1.735601 7 H 2.199419 3.350732 2.144108 1.097582 2.328900 8 H 2.185348 3.314505 2.115439 1.099263 2.887639 9 H 3.573820 3.933053 1.088236 2.223845 4.245329 10 H 2.223845 1.088236 3.933053 3.573820 2.517419 11 C 2.931073 2.441671 1.346551 2.513593 3.767167 12 H 4.016950 3.401438 2.113014 3.499001 4.831756 13 C 2.513593 1.346551 2.441671 2.931073 3.286009 14 H 3.499001 2.113014 3.401438 4.016950 4.187329 15 O 4.717750 3.924431 3.924431 4.717750 4.866578 16 C 4.080320 3.249062 4.125332 4.493283 4.021448 17 O 4.673829 3.618816 5.087555 5.371314 4.575113 18 C 4.493283 4.125333 3.249062 4.080320 4.632299 19 O 5.371314 5.087555 3.618815 4.673828 5.602879 20 C 3.213038 2.946066 3.534632 3.523282 2.925751 21 H 3.018176 2.973030 4.073850 3.655095 2.401967 22 C 3.523282 3.534632 2.946065 3.213038 3.417643 23 H 3.655095 4.073850 2.973030 3.018176 3.480700 6 7 8 9 10 6 H 0.000000 7 H 2.887639 0.000000 8 H 2.286981 1.735601 0.000000 9 H 4.241212 2.517419 2.552016 0.000000 10 H 2.552016 4.245329 4.241212 5.017572 0.000000 11 C 3.640782 3.286009 3.150030 2.112399 3.431307 12 H 4.700519 4.187329 4.048130 2.436635 4.296434 13 C 3.150030 3.767167 3.640782 3.431307 2.112399 14 H 4.048130 4.831756 4.700519 4.296434 2.436635 15 O 5.742747 4.866578 5.742747 4.372694 4.372695 16 C 5.075396 4.632300 5.563330 4.821175 3.443083 17 O 5.544314 5.602880 6.404040 5.872258 3.456334 18 C 5.563330 4.021449 5.075396 3.443083 4.821175 19 O 6.404040 4.575113 5.544314 3.456334 5.872258 20 C 4.273647 3.417644 4.618242 4.218477 3.327611 21 H 3.967301 3.480700 4.687332 4.842031 3.126228 22 C 4.618242 2.925751 4.273647 3.327610 4.218477 23 H 4.687332 2.401967 3.967301 3.126227 4.842031 11 12 13 14 15 11 C 0.000000 12 H 1.086635 0.000000 13 C 1.457207 2.194873 0.000000 14 H 2.194873 2.495660 1.086635 0.000000 15 O 3.294715 3.289267 3.294716 3.289267 0.000000 16 C 3.573021 3.932543 3.075533 3.130532 1.397165 17 O 4.368768 4.699987 3.541310 3.298522 2.277890 18 C 3.075533 3.130532 3.573021 3.932543 1.397165 19 O 3.541310 3.298522 4.368768 4.699987 2.277890 20 C 3.478314 4.122890 3.185325 3.695204 2.321278 21 H 4.140480 4.934202 3.629457 4.188811 3.342233 22 C 3.185325 3.695204 3.478314 4.122891 2.321278 23 H 3.629456 4.188810 4.140480 4.934202 3.342233 16 17 18 19 20 16 C 0.000000 17 O 1.199847 0.000000 18 C 2.269805 3.410982 0.000000 19 O 3.410982 4.491649 1.199847 0.000000 20 C 1.483273 2.436728 2.289364 3.457682 0.000000 21 H 2.249020 2.827597 3.353043 4.498247 1.080773 22 C 2.289364 3.457682 1.483273 2.436728 1.339803 23 H 3.353043 4.498247 2.249020 2.827597 2.195174 21 22 23 21 H 0.000000 22 C 2.195174 0.000000 23 H 2.724817 1.080773 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): 1.1666103 0.7712762 0.6089507 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 793.0247269028 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= 9.06D-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= -0.000234 0.000000 0.000003 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.703209215 A.U. after 12 cycles NFock= 12 Conv=0.91D-09 -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=274643713. 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= 1.66D-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= 1.36D-02 4.10D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.39D-07 8.18D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.09D-10 4.66D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.24D-13 7.93D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.45D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.001556670 -0.000014750 0.000833212 2 6 -0.002549064 -0.000193629 0.001632256 3 6 -0.002549066 0.000193630 0.001632258 4 6 -0.001556671 0.000014750 0.000833212 5 1 -0.000003969 0.000021562 0.000110239 6 1 -0.000130972 -0.000007198 -0.000069406 7 1 -0.000003969 -0.000021562 0.000110239 8 1 -0.000130972 0.000007198 -0.000069406 9 1 -0.000331578 0.000005117 0.000214798 10 1 -0.000331578 -0.000005117 0.000214798 11 6 -0.000636093 0.000093088 0.000134720 12 1 -0.000035601 0.000004936 0.000001312 13 6 -0.000636092 -0.000093088 0.000134720 14 1 -0.000035601 -0.000004936 0.000001311 15 8 0.000567495 0.000000000 -0.000073966 16 6 0.001220708 -0.000007394 -0.000617162 17 8 0.000095022 0.000004959 0.000631804 18 6 0.001220708 0.000007393 -0.000617162 19 8 0.000095022 -0.000004959 0.000631803 20 6 0.003324076 0.000014076 -0.002586174 21 1 0.000320395 0.000004240 -0.000248616 22 6 0.003324076 -0.000014076 -0.002586174 23 1 0.000320395 -0.000004240 -0.000248616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324076 RMS 0.000982251 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 = 0.000000064 at pt 68 Maximum DWI gradient std dev = 0.004047970 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 4.94724 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557386 -0.779916 -0.547024 2 6 0 -1.659846 -1.424332 0.483053 3 6 0 -1.659846 1.424332 0.483053 4 6 0 -2.557386 0.779916 -0.547024 5 1 0 -2.304324 -1.163531 -1.543920 6 1 0 -3.578500 -1.144299 -0.365597 7 1 0 -2.304324 1.163531 -1.543920 8 1 0 -3.578500 1.144299 -0.365597 9 1 0 -1.591042 2.510190 0.461391 10 1 0 -1.591042 -2.510190 0.461392 11 6 0 -1.026934 0.729020 1.446283 12 1 0 -0.437140 1.248135 2.196921 13 6 0 -1.026934 -0.729020 1.446283 14 1 0 -0.437140 -1.248134 2.196921 15 8 0 2.010709 0.000000 0.382132 16 6 0 1.510586 -1.134805 -0.261002 17 8 0 1.849703 -2.245919 0.038719 18 6 0 1.510586 1.134805 -0.261002 19 8 0 1.849703 2.245919 0.038719 20 6 0 0.586344 -0.669686 -1.324496 21 1 0 0.072772 -1.362274 -1.976331 22 6 0 0.586344 0.669686 -1.324496 23 1 0 0.072772 1.362274 -1.976332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510599 0.000000 3 C 2.593327 2.848664 0.000000 4 C 1.559832 2.593327 1.510599 0.000000 5 H 1.097726 2.142892 3.349777 2.198824 0.000000 6 H 1.099256 2.116567 3.316520 2.185908 1.735610 7 H 2.198824 3.349777 2.142892 1.097726 2.327062 8 H 2.185908 3.316520 2.116567 1.099256 2.887568 9 H 3.574286 3.935183 1.088251 2.223639 4.245736 10 H 2.223639 1.088251 3.935183 3.574286 2.518638 11 C 2.931288 2.442400 1.346050 2.513593 3.762285 12 H 4.017172 3.402122 2.112676 3.499130 4.826634 13 C 2.513593 1.346050 2.442400 2.931288 3.280524 14 H 3.499130 2.112676 3.402122 4.017172 4.181797 15 O 4.726425 3.938512 3.938512 4.726425 4.866517 16 C 4.093428 3.269417 4.141792 4.505149 4.024952 17 O 4.681313 3.631717 5.097559 5.377844 4.575177 18 C 4.505148 4.141792 3.269416 4.093428 4.634842 19 O 5.377844 5.097559 3.631717 4.681313 5.602234 20 C 3.240317 2.980284 3.563357 3.548077 2.940747 21 H 3.049556 3.009051 4.100696 3.680982 2.424266 22 C 3.548077 3.563357 2.980284 3.240317 3.429984 23 H 3.680982 4.100696 3.009051 3.049556 3.495319 6 7 8 9 10 6 H 0.000000 7 H 2.887568 0.000000 8 H 2.288598 1.735610 0.000000 9 H 4.241366 2.518638 2.549423 0.000000 10 H 2.549423 4.245736 4.241366 5.020380 0.000000 11 C 3.647290 3.280524 3.156874 2.112060 3.432304 12 H 4.707269 4.181797 4.055295 2.436460 4.297506 13 C 3.156874 3.762285 3.647289 3.432304 2.112060 14 H 4.055296 4.826635 4.707268 4.297506 2.436460 15 O 5.753935 4.866517 5.753935 4.390893 4.390894 16 C 5.090170 4.634842 5.577101 4.840241 3.468954 17 O 5.553595 5.602234 6.412677 5.885401 3.476668 18 C 5.577100 4.024952 5.090170 3.468953 4.840242 19 O 6.412677 4.575177 5.553595 3.476667 5.885401 20 C 4.300078 3.429985 4.642839 4.247590 3.364203 21 H 3.996720 3.495319 4.712660 4.868958 3.166778 22 C 4.642839 2.940747 4.300078 3.364203 4.247590 23 H 4.712660 2.424266 3.996720 3.166778 4.868958 11 12 13 14 15 11 C 0.000000 12 H 1.086644 0.000000 13 C 1.458040 2.195553 0.000000 14 H 2.195553 2.496269 1.086644 0.000000 15 O 3.300176 3.292911 3.300176 3.292912 0.000000 16 C 3.581575 3.938708 3.085206 3.138132 1.396970 17 O 4.371103 4.700627 3.543622 3.298949 2.277720 18 C 3.085206 3.138132 3.581575 3.938709 1.396970 19 O 3.543622 3.298948 4.371103 4.700627 2.277720 20 C 3.498037 4.138349 3.206775 3.712479 2.321610 21 H 4.158985 4.948766 3.650296 4.205839 3.342714 22 C 3.206775 3.712479 3.498037 4.138350 2.321610 23 H 3.650295 4.205838 4.158985 4.948766 3.342714 16 17 18 19 20 16 C 0.000000 17 O 1.199753 0.000000 18 C 2.269609 3.410883 0.000000 19 O 3.410883 4.491838 1.199753 0.000000 20 C 1.483771 2.436994 2.289417 3.457627 0.000000 21 H 2.249757 2.828204 3.353366 4.498551 1.080890 22 C 2.289417 3.457627 1.483771 2.436994 1.339372 23 H 3.353366 4.498551 2.249757 2.828204 2.194882 21 22 23 21 H 0.000000 22 C 2.194882 0.000000 23 H 2.724548 1.080890 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): 1.1640473 0.7660125 0.6062281 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 791.7726862650 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= 9.12D-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= -0.000238 0.000000 0.000007 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.703858115 A.U. after 12 cycles NFock= 12 Conv=0.82D-09 -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=274643713. 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= 1.67D-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= 1.38D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.46D-07 8.17D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.20D-10 4.69D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.33D-13 7.98D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.52D-16 2.92D-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 -0.001470362 -0.000013223 0.000783833 2 6 -0.002251620 -0.000148680 0.001413199 3 6 -0.002251622 0.000148681 0.001413201 4 6 -0.001470363 0.000013224 0.000783834 5 1 -0.000020324 0.000018526 0.000099821 6 1 -0.000122302 -0.000006373 -0.000047174 7 1 -0.000020324 -0.000018526 0.000099821 8 1 -0.000122302 0.000006373 -0.000047174 9 1 -0.000285851 0.000001842 0.000183100 10 1 -0.000285850 -0.000001842 0.000183100 11 6 -0.000659443 0.000075584 0.000150610 12 1 -0.000039286 0.000003699 0.000003480 13 6 -0.000659443 -0.000075584 0.000150609 14 1 -0.000039286 -0.000003699 0.000003479 15 8 0.000541792 0.000000000 -0.000078465 16 6 0.001127742 -0.000010341 -0.000560599 17 8 0.000120639 0.000012053 0.000539410 18 6 0.001127742 0.000010340 -0.000560599 19 8 0.000120640 -0.000012053 0.000539409 20 6 0.003029711 0.000006269 -0.002299772 21 1 0.000300200 0.000004597 -0.000226677 22 6 0.003029710 -0.000006270 -0.002299772 23 1 0.000300200 -0.000004598 -0.000226677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029711 RMS 0.000886696 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 = 0.000000071 at pt 68 Maximum DWI gradient std dev = 0.003959115 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 5.22209 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.565449 -0.779908 -0.542662 2 6 0 -1.671968 -1.425076 0.490482 3 6 0 -1.671968 1.425076 0.490482 4 6 0 -2.565449 0.779908 -0.542662 5 1 0 -2.305946 -1.162662 -1.538386 6 1 0 -3.587445 -1.145065 -0.367931 7 1 0 -2.305946 1.162662 -1.538386 8 1 0 -3.587445 1.145065 -0.367931 9 1 0 -1.608998 2.511372 0.472730 10 1 0 -1.608999 -2.511372 0.472731 11 6 0 -1.030670 0.729396 1.447254 12 1 0 -0.439876 1.248392 2.197202 13 6 0 -1.030670 -0.729396 1.447254 14 1 0 -0.439876 -1.248392 2.197202 15 8 0 2.013013 0.000000 0.381856 16 6 0 1.516739 -1.134710 -0.264005 17 8 0 1.850327 -2.245997 0.040876 18 6 0 1.516739 1.134710 -0.264005 19 8 0 1.850327 2.245997 0.040875 20 6 0 0.602762 -0.669501 -1.336954 21 1 0 0.091919 -1.362137 -1.991064 22 6 0 0.602762 0.669500 -1.336954 23 1 0 0.091919 1.362137 -1.991064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510608 0.000000 3 C 2.593771 2.850151 0.000000 4 C 1.559817 2.593771 1.510608 0.000000 5 H 1.097865 2.141750 3.348823 2.198269 0.000000 6 H 1.099247 2.117624 3.318365 2.186442 1.735659 7 H 2.198269 3.348823 2.141750 1.097865 2.325323 8 H 2.186442 3.318365 2.117624 1.099247 2.887526 9 H 3.574681 3.936991 1.088264 2.223463 4.246039 10 H 2.223463 1.088264 3.936991 3.574681 2.519791 11 C 2.931436 2.443036 1.345603 2.513537 3.757693 12 H 4.017327 3.402701 2.112382 3.499199 4.821827 13 C 2.513537 1.345603 2.443036 2.931436 3.275377 14 H 3.499199 2.112382 3.402701 4.017327 4.176623 15 O 4.735537 3.952433 3.952433 4.735537 4.867496 16 C 4.107042 3.289591 4.158076 4.517485 4.029609 17 O 4.689244 3.644533 5.107394 5.384765 4.576274 18 C 4.517485 4.158077 3.289591 4.107042 4.638413 19 O 5.384765 5.107394 3.644532 4.689244 5.602466 20 C 3.268127 3.014102 3.591820 3.573409 2.957087 21 H 3.081958 3.045214 4.127702 3.707807 2.448360 22 C 3.573409 3.591820 3.014102 3.268127 3.443541 23 H 3.707807 4.127702 3.045214 3.081958 3.511308 6 7 8 9 10 6 H 0.000000 7 H 2.887526 0.000000 8 H 2.290130 1.735659 0.000000 9 H 4.241520 2.519791 2.547107 0.000000 10 H 2.547107 4.246039 4.241520 5.022744 0.000000 11 C 3.653163 3.275377 3.163032 2.111776 3.433182 12 H 4.713356 4.176623 4.061744 2.436343 4.298427 13 C 3.163032 3.757693 3.653162 3.433182 2.111776 14 H 4.061744 4.821827 4.713356 4.298427 2.436343 15 O 5.765282 4.867496 5.765282 4.408425 4.408426 16 C 5.105252 4.638414 5.591141 4.858696 3.494025 17 O 5.563141 5.602466 6.421509 5.897964 3.496263 18 C 5.591141 4.029609 5.105252 3.494025 4.858696 19 O 6.421509 4.576274 5.563140 3.496263 5.897965 20 C 4.327008 3.443541 4.667921 4.276072 3.399902 21 H 4.027332 3.511308 4.739023 4.895659 3.206891 22 C 4.667921 2.957088 4.327008 3.399902 4.276072 23 H 4.739023 2.448360 4.027332 3.206890 4.895659 11 12 13 14 15 11 C 0.000000 12 H 1.086653 0.000000 13 C 1.458792 2.196157 0.000000 14 H 2.196157 2.496785 1.086653 0.000000 15 O 3.306221 3.297064 3.306221 3.297064 0.000000 16 C 3.590625 3.945257 3.095477 3.146237 1.396779 17 O 4.373901 4.701651 3.546565 3.299998 2.277550 18 C 3.095477 3.146236 3.590625 3.945257 1.396779 19 O 3.546565 3.299998 4.373901 4.701652 2.277550 20 C 3.518072 4.153994 3.228546 3.729942 2.321927 21 H 4.178128 4.963793 3.671866 4.223425 3.343167 22 C 3.228545 3.729942 3.518072 4.153994 2.321927 23 H 3.671866 4.223425 4.178128 4.963793 3.343167 16 17 18 19 20 16 C 0.000000 17 O 1.199663 0.000000 18 C 2.269420 3.410778 0.000000 19 O 3.410778 4.491993 1.199663 0.000000 20 C 1.484248 2.437247 2.289486 3.457594 0.000000 21 H 2.250459 2.828778 3.353668 4.498822 1.081002 22 C 2.289486 3.457594 1.484248 2.437247 1.339001 23 H 3.353668 4.498822 2.250459 2.828778 2.194623 21 22 23 21 H 0.000000 22 C 2.194623 0.000000 23 H 2.724274 1.081002 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): 1.1615727 0.7606771 0.6034383 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 790.5167215804 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= 9.17D-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= -0.000243 0.000000 0.000012 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.704442454 A.U. after 12 cycles NFock= 12 Conv=0.73D-09 -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=274643713. 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= 1.68D-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= 1.39D-02 4.22D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.54D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.54D-07 8.06D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.31D-10 4.70D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.43D-13 8.00D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.59D-16 2.96D-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 -0.001379640 -0.000011649 0.000731564 2 6 -0.001982286 -0.000113696 0.001216911 3 6 -0.001982287 0.000113696 0.001216912 4 6 -0.001379641 0.000011649 0.000731565 5 1 -0.000033587 0.000015653 0.000089490 6 1 -0.000114013 -0.000005534 -0.000028609 7 1 -0.000033587 -0.000015653 0.000089490 8 1 -0.000114013 0.000005534 -0.000028609 9 1 -0.000244893 -0.000000107 0.000154746 10 1 -0.000244893 0.000000107 0.000154746 11 6 -0.000668436 0.000061097 0.000162261 12 1 -0.000041479 0.000002726 0.000005034 13 6 -0.000668435 -0.000061098 0.000162261 14 1 -0.000041479 -0.000002726 0.000005034 15 8 0.000510022 0.000000000 -0.000075793 16 6 0.001036630 -0.000012194 -0.000506107 17 8 0.000145092 0.000017514 0.000450767 18 6 0.001036630 0.000012193 -0.000506107 19 8 0.000145093 -0.000017514 0.000450766 20 6 0.002748533 0.000000580 -0.002033794 21 1 0.000279068 0.000004910 -0.000204369 22 6 0.002748533 -0.000000580 -0.002033794 23 1 0.000279068 -0.000004910 -0.000204369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748533 RMS 0.000797579 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 = 0.000000078 at pt 68 Maximum DWI gradient std dev = 0.003879378 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 5.49694 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573866 -0.779906 -0.538143 2 6 0 -1.683841 -1.425712 0.497589 3 6 0 -1.683841 1.425713 0.497589 4 6 0 -2.573866 0.779906 -0.538143 5 1 0 -2.308647 -1.161849 -1.532819 6 1 0 -3.596586 -1.145779 -0.369311 7 1 0 -2.308647 1.161849 -1.532819 8 1 0 -3.596586 1.145779 -0.369311 9 1 0 -1.626122 2.512363 0.483372 10 1 0 -1.626123 -2.512363 0.483373 11 6 0 -1.034854 0.729736 1.448382 12 1 0 -0.443040 1.248610 2.197625 13 6 0 -1.034854 -0.729736 1.448382 14 1 0 -0.443041 -1.248610 2.197625 15 8 0 2.015418 0.000000 0.381579 16 6 0 1.523028 -1.134616 -0.267012 17 8 0 1.851134 -2.246058 0.042870 18 6 0 1.523028 1.134616 -0.267012 19 8 0 1.851134 2.246058 0.042869 20 6 0 0.619314 -0.669340 -1.349209 21 1 0 0.111602 -1.362004 -2.005897 22 6 0 0.619314 0.669339 -1.349209 23 1 0 0.111602 1.362003 -2.005897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510613 0.000000 3 C 2.594154 2.851425 0.000000 4 C 1.559811 2.594154 1.510613 0.000000 5 H 1.097999 2.140692 3.347897 2.197757 0.000000 6 H 1.099237 2.118601 3.320042 2.186943 1.735740 7 H 2.197756 3.347897 2.140692 1.097999 2.323699 8 H 2.186943 3.320042 2.118601 1.099237 2.887505 9 H 3.575017 3.938524 1.088275 2.223313 4.246258 10 H 2.223313 1.088275 3.938524 3.575017 2.520864 11 C 2.931528 2.443594 1.345204 2.513435 3.753426 12 H 4.017427 3.403191 2.112126 3.499219 4.817366 13 C 2.513435 1.345204 2.443594 2.931528 3.270601 14 H 3.499219 2.112126 3.403191 4.017427 4.171838 15 O 4.745069 3.966187 3.966186 4.745069 4.869533 16 C 4.121150 3.309586 4.174195 4.530282 4.035436 17 O 4.697639 3.657292 5.117101 5.392093 4.578437 18 C 4.530282 4.174196 3.309586 4.121150 4.643033 19 O 5.392093 5.117101 3.657292 4.697638 5.603607 20 C 3.296430 3.047505 3.620004 3.599241 2.974766 21 H 3.115265 3.081414 4.154806 3.735480 2.474160 22 C 3.599241 3.620004 3.047505 3.296430 3.458312 23 H 3.735480 4.154806 3.081414 3.115265 3.528631 6 7 8 9 10 6 H 0.000000 7 H 2.887505 0.000000 8 H 2.291558 1.735740 0.000000 9 H 4.241674 2.520864 2.545063 0.000000 10 H 2.545063 4.246258 4.241674 5.024726 0.000000 11 C 3.658420 3.270601 3.168528 2.111540 3.433956 12 H 4.718804 4.171838 4.067503 2.436272 4.299217 13 C 3.168528 3.753426 3.658419 3.433956 2.111540 14 H 4.067503 4.817366 4.718803 4.299217 2.436272 15 O 5.776784 4.869534 5.776784 4.425285 4.425285 16 C 5.120648 4.643034 5.605454 4.876544 3.518297 17 O 5.572985 5.603607 6.430560 5.909986 3.515149 18 C 5.605454 4.035436 5.120648 3.518297 4.876545 19 O 6.430560 4.578437 5.572985 3.515149 5.909986 20 C 4.354424 3.458312 4.693471 4.303902 3.434687 21 H 4.059042 3.528632 4.766344 4.922079 3.246456 22 C 4.693470 2.974766 4.354424 3.434687 4.303902 23 H 4.766344 2.474160 4.059042 3.246455 4.922079 11 12 13 14 15 11 C 0.000000 12 H 1.086664 0.000000 13 C 1.459473 2.196693 0.000000 14 H 2.196693 2.497219 1.086664 0.000000 15 O 3.312816 3.301677 3.312816 3.301677 0.000000 16 C 3.600160 3.952167 3.106327 3.154815 1.396593 17 O 4.377185 4.703075 3.550159 3.301684 2.277387 18 C 3.106327 3.154815 3.600160 3.952168 1.396593 19 O 3.550159 3.301683 4.377185 4.703075 2.277387 20 C 3.538390 4.169791 3.250606 3.747557 2.322230 21 H 4.197830 4.979209 3.694072 4.241472 3.343593 22 C 3.250606 3.747557 3.538390 4.169792 2.322230 23 H 3.694072 4.241472 4.197830 4.979209 3.343593 16 17 18 19 20 16 C 0.000000 17 O 1.199576 0.000000 18 C 2.269233 3.410666 0.000000 19 O 3.410666 4.492117 1.199576 0.000000 20 C 1.484700 2.437480 2.289565 3.457573 0.000000 21 H 2.251122 2.829306 3.353946 4.499059 1.081108 22 C 2.289565 3.457573 1.484700 2.437480 1.338679 23 H 3.353946 4.499059 2.251122 2.829306 2.194394 21 22 23 21 H 0.000000 22 C 2.194394 0.000000 23 H 2.724007 1.081108 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): 1.1591876 0.7552761 0.6005816 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 789.2574708627 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= 9.22D-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= -0.000250 0.000000 0.000018 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.704966931 A.U. after 12 cycles NFock= 12 Conv=0.65D-09 -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=274643713. 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= 1.68D-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= 1.40D-02 4.27D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.64D-07 7.86D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.43D-10 4.70D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.54D-13 7.98D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.68D-16 3.00D-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 -0.001286998 -0.000010120 0.000677649 2 6 -0.001740604 -0.000086558 0.001042912 3 6 -0.001740605 0.000086558 0.001042913 4 6 -0.001286999 0.000010121 0.000677649 5 1 -0.000043870 0.000013014 0.000079523 6 1 -0.000106061 -0.000004721 -0.000013527 7 1 -0.000043870 -0.000013014 0.000079523 8 1 -0.000106061 0.000004721 -0.000013527 9 1 -0.000208846 -0.000001118 0.000129830 10 1 -0.000208846 0.000001118 0.000129830 11 6 -0.000664477 0.000049131 0.000169142 12 1 -0.000042398 0.000001985 0.000006031 13 6 -0.000664477 -0.000049131 0.000169141 14 1 -0.000042398 -0.000001985 0.000006031 15 8 0.000473190 0.000000000 -0.000067699 16 6 0.000948352 -0.000013160 -0.000454179 17 8 0.000168149 0.000021493 0.000368030 18 6 0.000948353 0.000013159 -0.000454179 19 8 0.000168150 -0.000021493 0.000368029 20 6 0.002482607 -0.000003493 -0.001789214 21 1 0.000257553 0.000005163 -0.000182348 22 6 0.002482606 0.000003492 -0.001789214 23 1 0.000257552 -0.000005163 -0.000182348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482607 RMS 0.000715132 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 = 0.000000084 at pt 68 Maximum DWI gradient std dev = 0.003832344 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 5.77180 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582629 -0.779908 -0.533483 2 6 0 -1.695478 -1.426258 0.504378 3 6 0 -1.695478 1.426258 0.504378 4 6 0 -2.582629 0.779908 -0.533483 5 1 0 -2.312424 -1.161099 -1.527246 6 1 0 -3.605934 -1.146436 -0.369762 7 1 0 -2.312424 1.161099 -1.527246 8 1 0 -3.605934 1.146436 -0.369762 9 1 0 -1.642436 2.513194 0.493320 10 1 0 -1.642437 -2.513194 0.493320 11 6 0 -1.039468 0.730045 1.449658 12 1 0 -0.446606 1.248793 2.198176 13 6 0 -1.039469 -0.730045 1.449659 14 1 0 -0.446606 -1.248793 2.198176 15 8 0 2.017901 0.000000 0.381328 16 6 0 1.529448 -1.134522 -0.270013 17 8 0 1.852151 -2.246105 0.044676 18 6 0 1.529448 1.134522 -0.270013 19 8 0 1.852151 2.246105 0.044676 20 6 0 0.635977 -0.669199 -1.361240 21 1 0 0.131746 -1.361879 -2.020747 22 6 0 0.635977 0.669199 -1.361240 23 1 0 0.131746 1.361879 -2.020747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510616 0.000000 3 C 2.594487 2.852516 0.000000 4 C 1.559816 2.594487 1.510616 0.000000 5 H 1.098126 2.139725 3.347019 2.197290 0.000000 6 H 1.099227 2.119495 3.321553 2.187409 1.735843 7 H 2.197290 3.347019 2.139725 1.098126 2.322199 8 H 2.187409 3.321553 2.119495 1.099227 2.887500 9 H 3.575305 3.939824 1.088285 2.223188 4.246410 10 H 2.223188 1.088285 3.939824 3.575305 2.521850 11 C 2.931579 2.444084 1.344848 2.513301 3.749507 12 H 4.017485 3.403606 2.111902 3.499201 4.813276 13 C 2.513301 1.344848 2.444084 2.931579 3.266218 14 H 3.499201 2.111902 3.403606 4.017485 4.167461 15 O 4.754999 3.979766 3.979766 4.754999 4.872630 16 C 4.135740 3.329405 4.190158 4.543527 4.042440 17 O 4.706514 3.670034 5.126720 5.399843 4.581688 18 C 4.543527 4.190158 3.329405 4.135740 4.648709 19 O 5.399842 5.126720 3.670034 4.706514 5.605682 20 C 3.325185 3.080479 3.647897 3.625536 2.993759 21 H 3.149361 3.117555 4.181951 3.763912 2.501564 22 C 3.625536 3.647897 3.080478 3.325185 3.474279 23 H 3.763912 4.181951 3.117555 3.149361 3.547242 6 7 8 9 10 6 H 0.000000 7 H 2.887500 0.000000 8 H 2.292872 1.735843 0.000000 9 H 4.241830 2.521850 2.543277 0.000000 10 H 2.543277 4.246410 4.241830 5.026387 0.000000 11 C 3.663088 3.266218 3.173392 2.111344 3.434640 12 H 4.723640 4.167461 4.072607 2.436238 4.299894 13 C 3.173392 3.749507 3.663088 3.434640 2.111344 14 H 4.072608 4.813276 4.723640 4.299894 2.436238 15 O 5.788434 4.872630 5.788434 4.441481 4.441482 16 C 5.136364 4.648709 5.620041 4.893808 3.541788 17 O 5.583164 5.605682 6.439859 5.921516 3.533379 18 C 5.620041 4.042440 5.136364 3.541788 4.893809 19 O 6.439859 4.581688 5.583164 3.533378 5.921516 20 C 4.382304 3.474280 4.719467 4.331072 3.468555 21 H 4.091750 3.547243 4.794544 4.948176 3.285390 22 C 4.719467 2.993759 4.382304 3.468555 4.331072 23 H 4.794543 2.501564 4.091750 3.285389 4.948176 11 12 13 14 15 11 C 0.000000 12 H 1.086675 0.000000 13 C 1.460090 2.197172 0.000000 14 H 2.197172 2.497585 1.086675 0.000000 15 O 3.319910 3.306692 3.319910 3.306693 0.000000 16 C 3.610154 3.959411 3.117724 3.163827 1.396414 17 O 4.380972 4.704908 3.554417 3.304010 2.277234 18 C 3.117724 3.163827 3.610154 3.959411 1.396414 19 O 3.554417 3.304009 4.380972 4.704908 2.277234 20 C 3.558953 4.185704 3.272914 3.765283 2.322517 21 H 4.218010 4.994939 3.716810 4.259882 3.343989 22 C 3.272914 3.765283 3.558954 4.185704 2.322517 23 H 3.716810 4.259882 4.218010 4.994939 3.343989 16 17 18 19 20 16 C 0.000000 17 O 1.199493 0.000000 18 C 2.269045 3.410544 0.000000 19 O 3.410544 4.492211 1.199493 0.000000 20 C 1.485124 2.437686 2.289646 3.457554 0.000000 21 H 2.251740 2.829775 3.354201 4.499258 1.081205 22 C 2.289646 3.457554 1.485124 2.437686 1.338398 23 H 3.354201 4.499258 2.251740 2.829775 2.194192 21 22 23 21 H 0.000000 22 C 2.194192 0.000000 23 H 2.723758 1.081205 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): 1.1568936 0.7498163 0.5976590 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 787.9957800304 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= 9.27D-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= -0.000258 0.000000 0.000024 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.705436355 A.U. after 12 cycles NFock= 12 Conv=0.57D-09 -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=274643713. 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= 1.69D-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= 1.41D-02 4.31D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-04 2.20D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-07 7.84D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-10 4.67D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.66D-13 8.29D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.77D-16 3.02D-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 -0.001194925 -0.000008732 0.000623478 2 6 -0.001525399 -0.000065592 0.000890150 3 6 -0.001525399 0.000065592 0.000890150 4 6 -0.001194926 0.000008732 0.000623479 5 1 -0.000051358 0.000010663 0.000070134 6 1 -0.000098447 -0.000003975 -0.000001631 7 1 -0.000051358 -0.000010663 0.000070134 8 1 -0.000098447 0.000003975 -0.000001631 9 1 -0.000177616 -0.000001510 0.000108289 10 1 -0.000177616 0.000001510 0.000108289 11 6 -0.000649339 0.000039252 0.000171005 12 1 -0.000042244 0.000001431 0.000006514 13 6 -0.000649338 -0.000039252 0.000171004 14 1 -0.000042244 -0.000001431 0.000006514 15 8 0.000432669 0.000000000 -0.000055812 16 6 0.000863930 -0.000013447 -0.000405257 17 8 0.000189363 0.000024137 0.000292990 18 6 0.000863930 0.000013447 -0.000405258 19 8 0.000189363 -0.000024138 0.000292989 20 6 0.002233535 -0.000006332 -0.001566542 21 1 0.000236164 0.000005363 -0.000161222 22 6 0.002233535 0.000006331 -0.001566542 23 1 0.000236164 -0.000005363 -0.000161222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233535 RMS 0.000639472 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 = 0.000000088 at pt 68 Maximum DWI gradient std dev = 0.003837099 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 6.04665 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591731 -0.779915 -0.528697 2 6 0 -1.706893 -1.426726 0.510853 3 6 0 -1.706893 1.426726 0.510853 4 6 0 -2.591731 0.779915 -0.528697 5 1 0 -2.317261 -1.160414 -1.521688 6 1 0 -3.615499 -1.147035 -0.369317 7 1 0 -2.317261 1.160414 -1.521688 8 1 0 -3.615499 1.147035 -0.369317 9 1 0 -1.657982 2.513889 0.502590 10 1 0 -1.657983 -2.513889 0.502590 11 6 0 -1.044485 0.730326 1.451068 12 1 0 -0.450538 1.248948 2.198830 13 6 0 -1.044485 -0.730326 1.451068 14 1 0 -0.450539 -1.248947 2.198831 15 8 0 2.020435 0.000000 0.381131 16 6 0 1.535990 -1.134427 -0.272997 17 8 0 1.853407 -2.246138 0.046278 18 6 0 1.535990 1.134427 -0.272997 19 8 0 1.853407 2.246138 0.046278 20 6 0 0.652728 -0.669076 -1.373025 21 1 0 0.152281 -1.361768 -2.035544 22 6 0 0.652728 0.669076 -1.373025 23 1 0 0.152281 1.361767 -2.035544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510619 0.000000 3 C 2.594777 2.853452 0.000000 4 C 1.559830 2.594777 1.510619 0.000000 5 H 1.098246 2.138853 3.346202 2.196871 0.000000 6 H 1.099218 2.120307 3.322909 2.187839 1.735960 7 H 2.196871 3.346202 2.138853 1.098246 2.320828 8 H 2.187839 3.322908 2.120307 1.099218 2.887508 9 H 3.575553 3.940927 1.088294 2.223085 4.246510 10 H 2.223085 1.088294 3.940927 3.575553 2.522745 11 C 2.931598 2.444517 1.344530 2.513145 3.745949 12 H 4.017511 3.403957 2.111705 3.499158 4.809567 13 C 2.513145 1.344530 2.444517 2.931598 3.262240 14 H 3.499158 2.111705 3.403957 4.017511 4.163502 15 O 4.765305 3.993163 3.993163 4.765305 4.876770 16 C 4.150801 3.349053 4.205974 4.557211 4.050611 17 O 4.715894 3.682798 5.136292 5.408035 4.586042 18 C 4.557211 4.205974 3.349052 4.150801 4.655434 19 O 5.408035 5.136292 3.682798 4.715894 5.608706 20 C 3.354353 3.113011 3.675485 3.652256 3.014025 21 H 3.184139 3.153551 4.209081 3.793019 2.530460 22 C 3.652256 3.675486 3.113011 3.354353 3.491413 23 H 3.793019 4.209081 3.153551 3.184139 3.567084 6 7 8 9 10 6 H 0.000000 7 H 2.887508 0.000000 8 H 2.294070 1.735960 0.000000 9 H 4.241987 2.522745 2.541728 0.000000 10 H 2.541728 4.246511 4.241987 5.027777 0.000000 11 C 3.667205 3.262240 3.177666 2.111181 3.435246 12 H 4.727905 4.163502 4.077100 2.436232 4.300475 13 C 3.177666 3.745949 3.667205 3.435246 2.111181 14 H 4.077100 4.809567 4.727905 4.300475 2.436232 15 O 5.800225 4.876771 5.800225 4.457033 4.457033 16 C 5.152405 4.655435 5.634908 4.910520 3.564535 17 O 5.593718 5.608706 6.449440 5.932616 3.551023 18 C 5.634908 4.050611 5.152405 3.564535 4.910520 19 O 6.449440 4.586042 5.593717 3.551023 5.932616 20 C 4.410627 3.491414 4.745887 4.357588 3.501521 21 H 4.125359 3.567084 4.823543 4.973921 3.323637 22 C 4.745887 3.014025 4.410627 3.501520 4.357589 23 H 4.823543 2.530461 4.125359 3.323637 4.973921 11 12 13 14 15 11 C 0.000000 12 H 1.086688 0.000000 13 C 1.460651 2.197600 0.000000 14 H 2.197600 2.497895 1.086688 0.000000 15 O 3.327443 3.312040 3.327443 3.312040 0.000000 16 C 3.620574 3.966951 3.129625 3.173223 1.396244 17 O 4.385265 4.707151 3.559340 3.306968 2.277095 18 C 3.129625 3.173223 3.620574 3.966952 1.396244 19 O 3.559340 3.306968 4.385265 4.707151 2.277095 20 C 3.579714 4.201685 3.295418 3.783067 2.322789 21 H 4.238580 5.010903 3.739977 4.278557 3.344358 22 C 3.295418 3.783067 3.579714 4.201686 2.322789 23 H 3.739977 4.278556 4.238581 5.010903 3.344358 16 17 18 19 20 16 C 0.000000 17 O 1.199413 0.000000 18 C 2.268854 3.410412 0.000000 19 O 3.410412 4.492277 1.199413 0.000000 20 C 1.485518 2.437863 2.289724 3.457532 0.000000 21 H 2.252311 2.830180 3.354431 4.499421 1.081295 22 C 2.289724 3.457532 1.485518 2.437863 1.338152 23 H 3.354431 4.499421 2.252311 2.830180 2.194016 21 22 23 21 H 0.000000 22 C 2.194016 0.000000 23 H 2.723535 1.081295 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): 1.1546940 0.7443048 0.5946718 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 786.7326639891 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= 9.32D-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= -0.000267 0.000000 0.000030 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.705855514 A.U. after 12 cycles NFock= 12 Conv=0.52D-09 -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=274643713. 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= 1.69D-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= 1.42D-02 4.35D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.73D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.02D-07 7.85D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.68D-10 4.61D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.79D-13 8.63D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.001105232 -0.000007486 0.000570385 2 6 -0.001335025 -0.000049513 0.000757076 3 6 -0.001335026 0.000049513 0.000757077 4 6 -0.001105233 0.000007487 0.000570386 5 1 -0.000056313 0.000008616 0.000061451 6 1 -0.000091177 -0.000003325 0.000007476 7 1 -0.000056314 -0.000008616 0.000061451 8 1 -0.000091177 0.000003325 0.000007476 9 1 -0.000150874 -0.000001535 0.000089905 10 1 -0.000150874 0.000001535 0.000089904 11 6 -0.000624800 0.000031131 0.000167840 12 1 -0.000041182 0.000001020 0.000006510 13 6 -0.000624800 -0.000031131 0.000167840 14 1 -0.000041182 -0.000001020 0.000006510 15 8 0.000390072 0.000000000 -0.000041819 16 6 0.000784112 -0.000013243 -0.000359672 17 8 0.000208156 0.000025620 0.000226883 18 6 0.000784112 0.000013243 -0.000359672 19 8 0.000208156 -0.000025620 0.000226882 20 6 0.002001984 -0.000008252 -0.001365501 21 1 0.000215316 0.000005541 -0.000141444 22 6 0.002001984 0.000008252 -0.001365501 23 1 0.000215316 -0.000005541 -0.000141444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001984 RMS 0.000570485 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 = 0.000000088 at pt 68 Maximum DWI gradient std dev = 0.003901100 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 6.32151 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601171 -0.779926 -0.523797 2 6 0 -1.718104 -1.427128 0.517022 3 6 0 -1.718104 1.427128 0.517022 4 6 0 -2.601171 0.779926 -0.523797 5 1 0 -2.323134 -1.159792 -1.516161 6 1 0 -3.625293 -1.147577 -0.368018 7 1 0 -2.323134 1.159792 -1.516161 8 1 0 -3.625293 1.147577 -0.368018 9 1 0 -1.672814 2.514471 0.511209 10 1 0 -1.672815 -2.514471 0.511210 11 6 0 -1.049868 0.730581 1.452585 12 1 0 -0.454793 1.249079 2.199555 13 6 0 -1.049868 -0.730581 1.452586 14 1 0 -0.454794 -1.249079 2.199555 15 8 0 2.022994 0.000000 0.381012 16 6 0 1.542647 -1.134331 -0.275955 17 8 0 1.854927 -2.246158 0.047663 18 6 0 1.542647 1.134330 -0.275955 19 8 0 1.854927 2.246158 0.047663 20 6 0 0.669540 -0.668968 -1.384545 21 1 0 0.173140 -1.361669 -2.050225 22 6 0 0.669540 0.668968 -1.384545 23 1 0 0.173140 1.361669 -2.050225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510623 0.000000 3 C 2.595034 2.854256 0.000000 4 C 1.559852 2.595034 1.510623 0.000000 5 H 1.098358 2.138075 3.345453 2.196497 0.000000 6 H 1.099209 2.121040 3.324120 2.188233 1.736088 7 H 2.196497 3.345453 2.138075 1.098358 2.319584 8 H 2.188233 3.324119 2.121040 1.099209 2.887526 9 H 3.575771 3.941864 1.088302 2.223000 4.246570 10 H 2.223000 1.088302 3.941864 3.575771 2.523550 11 C 2.931597 2.444898 1.344246 2.512979 3.742750 12 H 4.017517 3.404256 2.111533 3.499098 4.806236 13 C 2.512979 1.344246 2.444898 2.931597 3.258663 14 H 3.499098 2.111533 3.404256 4.017517 4.159954 15 O 4.775967 4.006371 4.006371 4.775967 4.881927 16 C 4.166324 3.368537 4.221656 4.571327 4.059929 17 O 4.725803 3.695628 5.145861 5.416693 4.591506 18 C 4.571327 4.221656 3.368537 4.166324 4.663193 19 O 5.416693 5.145861 3.695627 4.725803 5.612685 20 C 3.383895 3.145093 3.702759 3.679365 3.035511 21 H 3.219504 3.189333 4.236148 3.822723 2.560734 22 C 3.679365 3.702759 3.145093 3.383895 3.509670 23 H 3.822723 4.236148 3.189333 3.219504 3.588087 6 7 8 9 10 6 H 0.000000 7 H 2.887526 0.000000 8 H 2.295155 1.736088 0.000000 9 H 4.242147 2.523550 2.540396 0.000000 10 H 2.540395 4.246570 4.242147 5.028943 0.000000 11 C 3.670816 3.258663 3.181398 2.111046 3.435785 12 H 4.731644 4.159954 4.081029 2.436248 4.300976 13 C 3.181398 3.742750 3.670815 3.435785 2.111046 14 H 4.081029 4.806236 4.731644 4.300976 2.436248 15 O 5.812152 4.881927 5.812152 4.471970 4.471970 16 C 5.168777 4.663194 5.650060 4.926721 3.586588 17 O 5.604684 5.612685 6.459337 5.943352 3.568169 18 C 5.650060 4.059929 5.168777 3.586587 4.926721 19 O 6.459337 4.591506 5.604683 3.568169 5.943352 20 C 4.439367 3.509670 4.772709 4.383468 3.533609 21 H 4.159777 3.588088 4.853270 4.999296 3.361167 22 C 4.772709 3.035511 4.439367 3.533609 4.383468 23 H 4.853270 2.560735 4.159777 3.361167 4.999296 11 12 13 14 15 11 C 0.000000 12 H 1.086700 0.000000 13 C 1.461162 2.197983 0.000000 14 H 2.197983 2.498158 1.086700 0.000000 15 O 3.335340 3.317639 3.335341 3.317639 0.000000 16 C 3.631375 3.974740 3.141974 3.182937 1.396081 17 O 4.390059 4.709791 3.564915 3.310532 2.276970 18 C 3.141974 3.182937 3.631375 3.974740 1.396081 19 O 3.564914 3.310531 4.390059 4.709791 2.276970 20 C 3.600613 4.217678 3.318052 3.800846 2.323047 21 H 4.259453 5.027020 3.763469 4.297395 3.344699 22 C 3.318052 3.800846 3.600613 4.217678 2.323047 23 H 3.763469 4.297395 4.259453 5.027020 3.344699 16 17 18 19 20 16 C 0.000000 17 O 1.199336 0.000000 18 C 2.268661 3.410271 0.000000 19 O 3.410271 4.492316 1.199336 0.000000 20 C 1.485884 2.438010 2.289798 3.457502 0.000000 21 H 2.252835 2.830523 3.354638 4.499550 1.081377 22 C 2.289798 3.457502 1.485884 2.438010 1.337935 23 H 3.354638 4.499550 2.252835 2.830523 2.193861 21 22 23 21 H 0.000000 22 C 2.193861 0.000000 23 H 2.723338 1.081377 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): 1.1525927 0.7387493 0.5916216 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 785.4693136822 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= 9.36D-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= -0.000278 0.000000 0.000036 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.706229007 A.U. after 12 cycles NFock= 12 Conv=0.47D-09 -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=274643713. 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= 1.70D-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= 1.43D-02 4.38D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.78D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-07 7.86D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-10 4.52D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.93D-13 8.71D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.98D-16 2.89D-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 -0.001018735 -0.000006314 0.000519332 2 6 -0.001167778 -0.000037316 0.000642072 3 6 -0.001167778 0.000037316 0.000642073 4 6 -0.001018736 0.000006315 0.000519333 5 1 -0.000059034 0.000006862 0.000053541 6 1 -0.000084226 -0.000002776 0.000014199 7 1 -0.000059034 -0.000006862 0.000053541 8 1 -0.000084226 0.000002776 0.000014199 9 1 -0.000128173 -0.000001367 0.000074385 10 1 -0.000128173 0.000001367 0.000074385 11 6 -0.000592491 0.000024509 0.000159859 12 1 -0.000039350 0.000000711 0.000006051 13 6 -0.000592491 -0.000024509 0.000159859 14 1 -0.000039350 -0.000000711 0.000006051 15 8 0.000347136 0.000000000 -0.000027426 16 6 0.000709222 -0.000012698 -0.000317602 17 8 0.000223878 0.000026137 0.000170262 18 6 0.000709222 0.000012697 -0.000317602 19 8 0.000223879 -0.000026138 0.000170261 20 6 0.001787873 -0.000009517 -0.001185192 21 1 0.000195247 0.000005716 -0.000123194 22 6 0.001787873 0.000009517 -0.001185192 23 1 0.000195247 -0.000005716 -0.000123194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787873 RMS 0.000507863 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 = 0.000000084 at pt 68 Maximum DWI gradient std dev = 0.004020813 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 6.59636 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610945 -0.779941 -0.518795 2 6 0 -1.729136 -1.427475 0.522896 3 6 0 -1.729136 1.427475 0.522896 4 6 0 -2.610945 0.779941 -0.518795 5 1 0 -2.330000 -1.159230 -1.510676 6 1 0 -3.635324 -1.148068 -0.365918 7 1 0 -2.330000 1.159230 -1.510677 8 1 0 -3.635324 1.148068 -0.365918 9 1 0 -1.687005 2.514962 0.519217 10 1 0 -1.687006 -2.514962 0.519217 11 6 0 -1.055573 0.730814 1.454177 12 1 0 -0.459316 1.249191 2.200306 13 6 0 -1.055573 -0.730814 1.454177 14 1 0 -0.459316 -1.249191 2.200307 15 8 0 2.025554 0.000000 0.380989 16 6 0 1.549411 -1.134233 -0.278875 17 8 0 1.856736 -2.246165 0.048828 18 6 0 1.549411 1.134233 -0.278875 19 8 0 1.856736 2.246165 0.048827 20 6 0 0.686386 -0.668872 -1.395784 21 1 0 0.194254 -1.361583 -2.064735 22 6 0 0.686386 0.668872 -1.395784 23 1 0 0.194254 1.361582 -2.064735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510631 0.000000 3 C 2.595264 2.854950 0.000000 4 C 1.559883 2.595264 1.510631 0.000000 5 H 1.098462 2.137384 3.344772 2.196166 0.000000 6 H 1.099201 2.121700 3.325202 2.188594 1.736222 7 H 2.196166 3.344772 2.137384 1.098462 2.318460 8 H 2.188594 3.325201 2.121700 1.099201 2.887554 9 H 3.575964 3.942664 1.088309 2.222932 4.246598 10 H 2.222932 1.088309 3.942664 3.575964 2.524266 11 C 2.931583 2.445237 1.343990 2.512810 3.739891 12 H 4.017511 3.404510 2.111382 3.499030 4.803264 13 C 2.512810 1.343990 2.445237 2.931583 3.255467 14 H 3.499030 2.111382 3.404510 4.017511 4.156795 15 O 4.786965 4.019393 4.019393 4.786965 4.888052 16 C 4.182301 3.387876 4.237223 4.585868 4.070355 17 O 4.736262 3.708568 5.155468 5.425835 4.598069 18 C 4.585868 4.237223 3.387876 4.182301 4.671952 19 O 5.425835 5.155468 3.708568 4.736262 5.617608 20 C 3.413772 3.176722 3.729712 3.706826 3.058143 21 H 3.255361 3.224842 4.263110 3.852946 2.592254 22 C 3.706826 3.729712 3.176722 3.413772 3.528986 23 H 3.852946 4.263110 3.224842 3.255361 3.610170 6 7 8 9 10 6 H 0.000000 7 H 2.887554 0.000000 8 H 2.296136 1.736222 0.000000 9 H 4.242311 2.524266 2.539254 0.000000 10 H 2.539254 4.246598 4.242310 5.029924 0.000000 11 C 3.673971 3.255467 3.184645 2.110934 3.436265 12 H 4.734912 4.156795 4.084454 2.436280 4.301410 13 C 3.184645 3.739892 3.673971 3.436265 2.110934 14 H 4.084454 4.803264 4.734911 4.301410 2.436280 15 O 5.824214 4.888053 5.824214 4.486339 4.486339 16 C 5.185485 4.671952 5.665506 4.942466 3.608013 17 O 5.616098 5.617609 6.469587 5.953797 3.584916 18 C 5.665506 4.070355 5.185485 3.608013 4.942466 19 O 6.469587 4.598069 5.616098 3.584916 5.953797 20 C 4.468494 3.528986 4.799904 4.408743 3.564866 21 H 4.194906 3.610171 4.883645 5.024295 3.397975 22 C 4.799904 3.058143 4.468494 3.564866 4.408743 23 H 4.883645 2.592255 4.194906 3.397974 5.024295 11 12 13 14 15 11 C 0.000000 12 H 1.086713 0.000000 13 C 1.461628 2.198329 0.000000 14 H 2.198329 2.498381 1.086713 0.000000 15 O 3.343525 3.323397 3.343525 3.323398 0.000000 16 C 3.642501 3.982717 3.154704 3.192890 1.395928 17 O 4.395333 4.712798 3.571112 3.314652 2.276859 18 C 3.154704 3.192889 3.642501 3.982717 1.395928 19 O 3.571112 3.314652 4.395333 4.712798 2.276859 20 C 3.621577 4.233611 3.340739 3.818543 2.323291 21 H 4.280530 5.043200 3.787173 4.316291 3.345016 22 C 3.340739 3.818543 3.621577 4.233611 2.323291 23 H 3.787173 4.316291 4.280530 5.043200 3.345016 16 17 18 19 20 16 C 0.000000 17 O 1.199263 0.000000 18 C 2.268465 3.410121 0.000000 19 O 3.410121 4.492330 1.199263 0.000000 20 C 1.486223 2.438130 2.289865 3.457464 0.000000 21 H 2.253317 2.830810 3.354824 4.499649 1.081452 22 C 2.289865 3.457464 1.486223 2.438130 1.337743 23 H 3.354824 4.499649 2.253317 2.830810 2.193726 21 22 23 21 H 0.000000 22 C 2.193726 0.000000 23 H 2.723165 1.081452 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): 1.1505947 0.7331578 0.5885107 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 784.2071178961 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= 9.41D-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= -0.000290 0.000000 0.000042 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.706561132 A.U. after 12 cycles NFock= 12 Conv=0.44D-09 -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=274643713. 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= 1.70D-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= 1.43D-02 4.41D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.82D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.33D-07 7.86D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-10 4.40D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-13 8.55D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.10D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000935459 -0.000005146 0.000470756 2 6 -0.001021901 -0.000028181 0.000543583 3 6 -0.001021902 0.000028182 0.000543584 4 6 -0.000935461 0.000005146 0.000470757 5 1 -0.000059870 0.000005378 0.000046461 6 1 -0.000077541 -0.000002314 0.000018857 7 1 -0.000059871 -0.000005378 0.000046461 8 1 -0.000077542 0.000002314 0.000018857 9 1 -0.000109066 -0.000001140 0.000061437 10 1 -0.000109066 0.000001140 0.000061436 11 6 -0.000553999 0.000019195 0.000147625 12 1 -0.000036893 0.000000475 0.000005199 13 6 -0.000553999 -0.000019195 0.000147625 14 1 -0.000036893 -0.000000475 0.000005199 15 8 0.000305623 0.000000000 -0.000014194 16 6 0.000639293 -0.000011924 -0.000279134 17 8 0.000235849 0.000025885 0.000123048 18 6 0.000639293 0.000011923 -0.000279134 19 8 0.000235849 -0.000025885 0.000123048 20 6 0.001590678 -0.000010317 -0.001024269 21 1 0.000176100 0.000005880 -0.000106466 22 6 0.001590678 0.000010317 -0.001024269 23 1 0.000176100 -0.000005880 -0.000106466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001590678 RMS 0.000451164 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 = 0.000000079 at pt 68 Maximum DWI gradient std dev = 0.004197323 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 6.87122 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621046 -0.779960 -0.513700 2 6 0 -1.740022 -1.427776 0.528495 3 6 0 -1.740022 1.427776 0.528495 4 6 0 -2.621046 0.779960 -0.513700 5 1 0 -2.337799 -1.158722 -1.505237 6 1 0 -3.645600 -1.148511 -0.363087 7 1 0 -2.337799 1.158722 -1.505237 8 1 0 -3.645600 1.148511 -0.363086 9 1 0 -1.700646 2.515379 0.526670 10 1 0 -1.700647 -2.515379 0.526670 11 6 0 -1.061547 0.731026 1.455802 12 1 0 -0.464042 1.249286 2.201033 13 6 0 -1.061547 -0.731026 1.455803 14 1 0 -0.464042 -1.249286 2.201033 15 8 0 2.028101 0.000000 0.381070 16 6 0 1.556276 -1.134134 -0.281752 17 8 0 1.858852 -2.246160 0.049775 18 6 0 1.556276 1.134134 -0.281752 19 8 0 1.858852 2.246160 0.049775 20 6 0 0.703237 -0.668786 -1.406725 21 1 0 0.215551 -1.361507 -2.079024 22 6 0 0.703237 0.668786 -1.406725 23 1 0 0.215551 1.361506 -2.079024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510642 0.000000 3 C 2.595471 2.855553 0.000000 4 C 1.559919 2.595471 1.510642 0.000000 5 H 1.098561 2.136771 3.344155 2.195874 0.000000 6 H 1.099194 2.122295 3.326170 2.188926 1.736363 7 H 2.195874 3.344156 2.136771 1.098561 2.317445 8 H 2.188926 3.326170 2.122295 1.099194 2.887591 9 H 3.576138 3.943352 1.088317 2.222878 4.246602 10 H 2.222878 1.088317 3.943352 3.576138 2.524901 11 C 2.931562 2.445538 1.343759 2.512642 3.737341 12 H 4.017496 3.404728 2.111248 3.498958 4.800615 13 C 2.512642 1.343759 2.445538 2.931562 3.252614 14 H 3.498958 2.111248 3.404728 4.017496 4.153986 15 O 4.798282 4.032248 4.032248 4.798282 4.895086 16 C 4.198721 3.407096 4.252701 4.600823 4.081830 17 O 4.747287 3.721669 5.165160 5.435475 4.605699 18 C 4.600823 4.252701 3.407096 4.198721 4.681658 19 O 5.435475 5.165160 3.721669 4.747287 5.623448 20 C 3.443939 3.207906 3.756350 3.734598 3.081825 21 H 3.291613 3.260033 4.289932 3.883606 2.624871 22 C 3.734597 3.756350 3.207905 3.443939 3.549281 23 H 3.883606 4.289932 3.260032 3.291613 3.633232 6 7 8 9 10 6 H 0.000000 7 H 2.887590 0.000000 8 H 2.297023 1.736363 0.000000 9 H 4.242476 2.524901 2.538275 0.000000 10 H 2.538275 4.246602 4.242476 5.030758 0.000000 11 C 3.676731 3.252614 3.187472 2.110841 3.436696 12 H 4.737769 4.153986 4.087441 2.436323 4.301788 13 C 3.187473 3.737342 3.676731 3.436696 2.110841 14 H 4.087441 4.800615 4.737769 4.301788 2.436323 15 O 5.836414 4.895087 5.836414 4.500209 4.500209 16 C 5.202532 4.681659 5.681250 4.957826 3.628901 17 O 5.627991 5.623448 6.480220 5.964035 3.601380 18 C 5.681250 4.081830 5.202532 3.628901 4.957826 19 O 6.480219 4.605699 5.627991 3.601380 5.964035 20 C 4.497967 3.549281 4.827436 4.433462 3.595355 21 H 4.230638 3.633233 4.914582 5.048930 3.434076 22 C 4.827436 3.081825 4.497967 3.595355 4.433462 23 H 4.914582 2.624871 4.230638 3.434076 5.048930 11 12 13 14 15 11 C 0.000000 12 H 1.086726 0.000000 13 C 1.462053 2.198640 0.000000 14 H 2.198640 2.498572 1.086726 0.000000 15 O 3.351920 3.329227 3.351921 3.329228 0.000000 16 C 3.653890 3.990814 3.167742 3.202993 1.395784 17 O 4.401055 4.716131 3.577887 3.319263 2.276760 18 C 3.167742 3.202993 3.653891 3.990814 1.395784 19 O 3.577887 3.319263 4.401055 4.716131 2.276760 20 C 3.642527 4.249407 3.363392 3.836071 2.323521 21 H 4.301706 5.059345 3.810969 4.335128 3.345311 22 C 3.363391 3.836071 3.642527 4.249408 2.323521 23 H 3.810969 4.335127 4.301706 5.059345 3.345311 16 17 18 19 20 16 C 0.000000 17 O 1.199193 0.000000 18 C 2.268269 3.409964 0.000000 19 O 3.409964 4.492320 1.199193 0.000000 20 C 1.486536 2.438226 2.289927 3.457420 0.000000 21 H 2.253759 2.831049 3.354990 4.499720 1.081520 22 C 2.289927 3.457420 1.486536 2.438226 1.337573 23 H 3.354990 4.499720 2.253759 2.831049 2.193607 21 22 23 21 H 0.000000 22 C 2.193607 0.000000 23 H 2.723013 1.081520 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): 1.1487055 0.7275389 0.5853416 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 782.9475903521 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= 9.45D-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= -0.000302 0.000000 0.000047 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.706855828 A.U. after 12 cycles NFock= 12 Conv=0.45D-09 -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=274643713. 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= 1.71D-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= 1.44D-02 4.44D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-07 7.85D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.10D-10 4.25D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.24D-13 8.18D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.23D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000855172 -0.000003990 0.000424683 2 6 -0.000895262 -0.000021357 0.000459907 3 6 -0.000895263 0.000021358 0.000459907 4 6 -0.000855174 0.000003991 0.000424684 5 1 -0.000059314 0.000004142 0.000040277 6 1 -0.000071073 -0.000001919 0.000021731 7 1 -0.000059315 -0.000004142 0.000040277 8 1 -0.000071073 0.000001919 0.000021732 9 1 -0.000093106 -0.000000919 0.000050777 10 1 -0.000093106 0.000000919 0.000050777 11 6 -0.000511055 0.000015050 0.000132092 12 1 -0.000033987 0.000000292 0.000004060 13 6 -0.000511056 -0.000015050 0.000132092 14 1 -0.000033987 -0.000000292 0.000004060 15 8 0.000267156 0.000000000 -0.000003312 16 6 0.000574241 -0.000011015 -0.000244250 17 8 0.000243473 0.000025033 0.000084717 18 6 0.000574241 0.000011015 -0.000244250 19 8 0.000243473 -0.000025033 0.000084716 20 6 0.001409619 -0.000010747 -0.000881108 21 1 0.000158061 0.000006005 -0.000091229 22 6 0.001409619 0.000010746 -0.000881108 23 1 0.000158061 -0.000006005 -0.000091229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409619 RMS 0.000399864 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 = 0.000000073 at pt 68 Maximum DWI gradient std dev = 0.004450157 at pt 95 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 7.14608 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631466 -0.779979 -0.508523 2 6 0 -1.750800 -1.428041 0.533842 3 6 0 -1.750800 1.428041 0.533841 4 6 0 -2.631466 0.779980 -0.508523 5 1 0 -2.346465 -1.158266 -1.499842 6 1 0 -3.656124 -1.148910 -0.359598 7 1 0 -2.346466 1.158266 -1.499842 8 1 0 -3.656124 1.148910 -0.359598 9 1 0 -1.713841 2.515738 0.533635 10 1 0 -1.713841 -2.515737 0.533635 11 6 0 -1.067737 0.731221 1.457417 12 1 0 -0.468908 1.249368 2.201682 13 6 0 -1.067737 -0.731221 1.457417 14 1 0 -0.468909 -1.249368 2.201682 15 8 0 2.030631 0.000000 0.381258 16 6 0 1.563235 -1.134036 -0.284577 17 8 0 1.861286 -2.246144 0.050513 18 6 0 1.563235 1.134036 -0.284577 19 8 0 1.861286 2.246144 0.050513 20 6 0 0.720065 -0.668710 -1.417355 21 1 0 0.236965 -1.361440 -2.093045 22 6 0 0.720065 0.668710 -1.417355 23 1 0 0.236965 1.361440 -2.093045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510655 0.000000 3 C 2.595660 2.856083 0.000000 4 C 1.559959 2.595660 1.510655 0.000000 5 H 1.098653 2.136226 3.343601 2.195617 0.000000 6 H 1.099188 2.122830 3.327037 2.189228 1.736505 7 H 2.195617 3.343601 2.136227 1.098653 2.316532 8 H 2.189228 3.327036 2.122830 1.099188 2.887633 9 H 3.576294 3.943952 1.088324 2.222833 4.246592 10 H 2.222833 1.088324 3.943952 3.576294 2.525465 11 C 2.931534 2.445809 1.343550 2.512478 3.735062 12 H 4.017476 3.404917 2.111128 3.498884 4.798250 13 C 2.512478 1.343550 2.445809 2.931534 3.250061 14 H 3.498884 2.111128 3.404917 4.017476 4.151481 15 O 4.809909 4.044973 4.044973 4.809909 4.902967 16 C 4.215569 3.426234 4.268124 4.616181 4.094291 17 O 4.758885 3.734979 5.174980 5.445619 4.614353 18 C 4.616181 4.268124 3.426234 4.215569 4.692257 19 O 5.445619 5.174980 3.734979 4.758885 5.630167 20 C 3.474351 3.238661 3.782685 3.762637 3.106457 21 H 3.328168 3.294872 4.316590 3.914625 2.658437 22 C 3.762637 3.782685 3.238661 3.474351 3.570470 23 H 3.914625 4.316590 3.294872 3.328168 3.657174 6 7 8 9 10 6 H 0.000000 7 H 2.887633 0.000000 8 H 2.297821 1.736505 0.000000 9 H 4.242638 2.525465 2.537429 0.000000 10 H 2.537429 4.246592 4.242637 5.031475 0.000000 11 C 3.679156 3.250061 3.189946 2.110764 3.437086 12 H 4.740278 4.151482 4.090060 2.436376 4.302122 13 C 3.189946 3.735062 3.679155 3.437086 2.110764 14 H 4.090060 4.798250 4.740278 4.302122 2.436376 15 O 5.848764 4.902968 5.848764 4.513670 4.513671 16 C 5.219920 4.692258 5.697296 4.972881 3.649356 17 O 5.640384 5.630168 6.491256 5.974149 3.617682 18 C 5.697296 4.094291 5.219920 3.649356 4.972881 19 O 6.491256 4.614353 5.640384 3.617682 5.974149 20 C 4.527745 3.570470 4.855268 4.457686 3.625158 21 H 4.266867 3.657175 4.945993 5.073224 3.469510 22 C 4.855268 3.106458 4.527745 3.625158 4.457686 23 H 4.945993 2.658437 4.266867 3.469509 5.073224 11 12 13 14 15 11 C 0.000000 12 H 1.086739 0.000000 13 C 1.462442 2.198922 0.000000 14 H 2.198922 2.498736 1.086739 0.000000 15 O 3.360458 3.335050 3.360459 3.335050 0.000000 16 C 3.665480 3.998964 3.181009 3.213160 1.395648 17 O 4.407183 4.719740 3.585185 3.324290 2.276672 18 C 3.181009 3.213159 3.665480 3.998964 1.395648 19 O 3.585184 3.324289 4.407183 4.719740 2.276672 20 C 3.663380 4.264986 3.385920 3.853343 2.323739 21 H 4.322876 5.075358 3.834736 4.353791 3.345584 22 C 3.385920 3.853342 3.663380 4.264986 2.323739 23 H 3.834736 4.353791 4.322876 5.075358 3.345584 16 17 18 19 20 16 C 0.000000 17 O 1.199126 0.000000 18 C 2.268073 3.409801 0.000000 19 O 3.409801 4.492288 1.199126 0.000000 20 C 1.486825 2.438303 2.289982 3.457369 0.000000 21 H 2.254165 2.831247 3.355138 4.499769 1.081581 22 C 2.289982 3.457369 1.486825 2.438303 1.337420 23 H 3.355138 4.499769 2.254165 2.831247 2.193503 21 22 23 21 H 0.000000 22 C 2.193503 0.000000 23 H 2.722880 1.081581 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): 1.1469305 0.7219007 0.5821171 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 781.6922156936 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= 9.49D-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= -0.000316 0.000000 0.000053 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.707116664 A.U. after 12 cycles NFock= 12 Conv=0.46D-09 -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=274643713. 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= 1.71D-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= 1.44D-02 4.46D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.59D-07 7.84D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.25D-10 4.08D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.46D-13 8.21D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.44D-16 3.41D-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 -0.000777985 -0.000002942 0.000381083 2 6 -0.000785031 -0.000016178 0.000388904 3 6 -0.000785031 0.000016178 0.000388904 4 6 -0.000777986 0.000002942 0.000381085 5 1 -0.000057879 0.000003122 0.000034992 6 1 -0.000064814 -0.000001572 0.000023162 7 1 -0.000057879 -0.000003122 0.000034992 8 1 -0.000064815 0.000001571 0.000023162 9 1 -0.000079797 -0.000000748 0.000042064 10 1 -0.000079797 0.000000748 0.000042064 11 6 -0.000465528 0.000011917 0.000114416 12 1 -0.000030818 0.000000149 0.000002749 13 6 -0.000465528 -0.000011917 0.000114416 14 1 -0.000030818 -0.000000149 0.000002749 15 8 0.000232956 0.000000000 0.000004613 16 6 0.000513946 -0.000010053 -0.000212776 17 8 0.000246396 0.000023725 0.000054509 18 6 0.000513946 0.000010052 -0.000212776 19 8 0.000246396 -0.000023725 0.000054508 20 6 0.001243767 -0.000010875 -0.000753963 21 1 0.000141267 0.000006083 -0.000077448 22 6 0.001243767 0.000010875 -0.000753963 23 1 0.000141267 -0.000006083 -0.000077448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243767 RMS 0.000353413 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 = 0.000000070 at pt 35 Maximum DWI gradient std dev = 0.004804725 at pt 95 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 7.42095 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.642199 -0.780000 -0.503273 2 6 0 -1.761509 -1.428276 0.538956 3 6 0 -1.761508 1.428277 0.538956 4 6 0 -2.642199 0.780000 -0.503273 5 1 0 -2.355952 -1.157860 -1.494492 6 1 0 -3.666900 -1.149266 -0.355515 7 1 0 -2.355953 1.157860 -1.494492 8 1 0 -3.666900 1.149266 -0.355514 9 1 0 -1.726688 2.516050 0.540175 10 1 0 -1.726688 -2.516050 0.540175 11 6 0 -1.074089 0.731400 1.458974 12 1 0 -0.473854 1.249440 2.202199 13 6 0 -1.074089 -0.731400 1.458975 14 1 0 -0.473854 -1.249440 2.202199 15 8 0 2.033154 0.000000 0.381546 16 6 0 1.570287 -1.133939 -0.287345 17 8 0 1.864043 -2.246119 0.051056 18 6 0 1.570287 1.133939 -0.287345 19 8 0 1.864043 2.246119 0.051056 20 6 0 0.736843 -0.668642 -1.427657 21 1 0 0.258441 -1.361385 -2.106756 22 6 0 0.736843 0.668642 -1.427658 23 1 0 0.258441 1.361384 -2.106756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510669 0.000000 3 C 2.595831 2.856553 0.000000 4 C 1.560000 2.595831 1.510669 0.000000 5 H 1.098740 2.135743 3.343109 2.195393 0.000000 6 H 1.099183 2.123309 3.327810 2.189500 1.736643 7 H 2.195393 3.343109 2.135743 1.098740 2.315720 8 H 2.189500 3.327810 2.123309 1.099183 2.887678 9 H 3.576435 3.944480 1.088331 2.222794 4.246582 10 H 2.222794 1.088331 3.944480 3.576435 2.525970 11 C 2.931504 2.446054 1.343360 2.512319 3.733020 12 H 4.017453 3.405084 2.111022 3.498810 4.796135 13 C 2.512319 1.343360 2.446054 2.931504 3.247769 14 H 3.498810 2.111022 3.405084 4.017453 4.149242 15 O 4.821849 4.057612 4.057612 4.821849 4.911660 16 C 4.232840 3.445326 4.283525 4.631935 4.107692 17 O 4.771059 3.748538 5.184964 5.456271 4.624002 18 C 4.631935 4.283525 3.445326 4.232840 4.703711 19 O 5.456271 5.184964 3.748538 4.771059 5.637744 20 C 3.504969 3.269002 3.808726 3.790907 3.131962 21 H 3.364948 3.329334 4.343063 3.945934 2.692832 22 C 3.790907 3.808726 3.269002 3.504970 3.592487 23 H 3.945934 4.343063 3.329334 3.364948 3.681917 6 7 8 9 10 6 H 0.000000 7 H 2.887678 0.000000 8 H 2.298531 1.736643 0.000000 9 H 4.242785 2.525970 2.536687 0.000000 10 H 2.536687 4.246582 4.242784 5.032100 0.000000 11 C 3.681296 3.247769 3.192123 2.110700 3.437442 12 H 4.742492 4.149242 4.092368 2.436436 4.302421 13 C 3.192123 3.733020 3.681296 3.437442 2.110700 14 H 4.092368 4.796135 4.742492 4.302421 2.436436 15 O 5.861287 4.911661 5.861287 4.526818 4.526818 16 C 5.237653 4.703712 5.713651 4.987710 3.669478 17 O 5.653293 5.637744 6.502713 5.984216 3.633931 18 C 5.713650 4.107692 5.237653 3.669477 4.987710 19 O 6.502713 4.624002 5.653293 3.633930 5.984216 20 C 4.557789 3.592487 4.883363 4.481474 3.654349 21 H 4.303504 3.681917 4.977802 5.097203 3.504317 22 C 4.883363 3.131962 4.557790 3.654349 4.481475 23 H 4.977802 2.692832 4.303504 3.504317 5.097203 11 12 13 14 15 11 C 0.000000 12 H 1.086752 0.000000 13 C 1.462800 2.199179 0.000000 14 H 2.199179 2.498879 1.086752 0.000000 15 O 3.369088 3.340803 3.369089 3.340803 0.000000 16 C 3.677206 4.007098 3.194432 3.223303 1.395521 17 O 4.413669 4.723570 3.592942 3.329647 2.276592 18 C 3.194432 3.223303 3.677206 4.007098 1.395521 19 O 3.592942 3.329647 4.413669 4.723570 2.276592 20 C 3.684052 4.280267 3.408234 3.870268 2.323945 21 H 4.343940 5.091145 3.858362 4.372172 3.345836 22 C 3.408234 3.870268 3.684052 4.280267 2.323945 23 H 3.858361 4.372172 4.343940 5.091145 3.345836 16 17 18 19 20 16 C 0.000000 17 O 1.199063 0.000000 18 C 2.267878 3.409633 0.000000 19 O 3.409633 4.492238 1.199063 0.000000 20 C 1.487092 2.438362 2.290030 3.457312 0.000000 21 H 2.254535 2.831408 3.355270 4.499799 1.081636 22 C 2.290030 3.457312 1.487092 2.438362 1.337284 23 H 3.355270 4.499799 2.254535 2.831408 2.193411 21 22 23 21 H 0.000000 22 C 2.193411 0.000000 23 H 2.722769 1.081636 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): 1.1452756 0.7162503 0.5788394 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 780.4423271642 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= 9.52D-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= -0.000331 0.000000 0.000058 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.707346832 A.U. after 12 cycles NFock= 12 Conv=0.47D-09 -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=274643713. 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= 1.72D-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= 1.45D-02 4.48D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-07 7.81D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.39D-10 3.89D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.62D-13 8.30D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-16 3.50D-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 -0.000704598 -0.000002116 0.000340129 2 6 -0.000687990 -0.000012116 0.000328163 3 6 -0.000687989 0.000012116 0.000328163 4 6 -0.000704599 0.000002116 0.000340131 5 1 -0.000055849 0.000002306 0.000030470 6 1 -0.000058801 -0.000001261 0.000023560 7 1 -0.000055850 -0.000002306 0.000030470 8 1 -0.000058801 0.000001261 0.000023560 9 1 -0.000068590 -0.000000630 0.000034897 10 1 -0.000068590 0.000000630 0.000034897 11 6 -0.000419129 0.000009592 0.000095598 12 1 -0.000027545 0.000000036 0.000001351 13 6 -0.000419129 -0.000009592 0.000095598 14 1 -0.000027545 -0.000000036 0.000001351 15 8 0.000203696 0.000000000 0.000009560 16 6 0.000458227 -0.000009110 -0.000184363 17 8 0.000244624 0.000022098 0.000031593 18 6 0.000458227 0.000009109 -0.000184363 19 8 0.000244624 -0.000022098 0.000031593 20 6 0.001092159 -0.000010759 -0.000641139 21 1 0.000125645 0.000006118 -0.000065039 22 6 0.001092159 0.000010758 -0.000641139 23 1 0.000125645 -0.000006118 -0.000065039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092159 RMS 0.000311293 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 = 0.000000065 at pt 39 Maximum DWI gradient std dev = 0.005267373 at pt 95 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 7.69581 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653251 -0.780020 -0.497956 2 6 0 -1.772174 -1.428487 0.543847 3 6 0 -1.772173 1.428487 0.543847 4 6 0 -2.653251 0.780020 -0.497956 5 1 0 -2.366245 -1.157504 -1.489187 6 1 0 -3.677940 -1.149578 -0.350871 7 1 0 -2.366246 1.157505 -1.489187 8 1 0 -3.677940 1.149578 -0.350871 9 1 0 -1.739266 2.516325 0.546334 10 1 0 -1.739266 -2.516325 0.546334 11 6 0 -1.080556 0.731565 1.460427 12 1 0 -0.478818 1.249503 2.202526 13 6 0 -1.080556 -0.731565 1.460428 14 1 0 -0.478818 -1.249503 2.202526 15 8 0 2.035694 0.000000 0.381920 16 6 0 1.577432 -1.133843 -0.290047 17 8 0 1.867121 -2.246086 0.051426 18 6 0 1.577432 1.133843 -0.290048 19 8 0 1.867121 2.246086 0.051426 20 6 0 0.753548 -0.668581 -1.437617 21 1 0 0.279921 -1.361339 -2.120116 22 6 0 0.753548 0.668580 -1.437617 23 1 0 0.279921 1.361339 -2.120116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510682 0.000000 3 C 2.595987 2.856973 0.000000 4 C 1.560039 2.595987 1.510682 0.000000 5 H 1.098820 2.135317 3.342678 2.195202 0.000000 6 H 1.099180 2.123737 3.328496 2.189742 1.736770 7 H 2.195202 3.342679 2.135317 1.098820 2.315009 8 H 2.189742 3.328496 2.123737 1.099180 2.887721 9 H 3.576562 3.944950 1.088339 2.222760 4.246583 10 H 2.222760 1.088339 3.944950 3.576562 2.526428 11 C 2.931471 2.446278 1.343188 2.512166 3.731193 12 H 4.017427 3.405233 2.110929 3.498739 4.794248 13 C 2.512166 1.343188 2.446278 2.931471 3.245712 14 H 3.498739 2.110929 3.405233 4.017427 4.147239 15 O 4.834130 4.070215 4.070215 4.834130 4.921171 16 C 4.250540 3.464398 4.298926 4.648093 4.122024 17 O 4.783820 3.762369 5.195136 5.467440 4.634641 18 C 4.648093 4.298927 3.464397 4.250540 4.716015 19 O 5.467440 5.195136 3.762368 4.783820 5.646177 20 C 3.535768 3.298928 3.834470 3.819382 3.158293 21 H 3.401887 3.363377 4.369316 3.977477 2.727970 22 C 3.819382 3.834470 3.298928 3.535768 3.615294 23 H 3.977476 4.369316 3.363376 3.401887 3.707404 6 7 8 9 10 6 H 0.000000 7 H 2.887721 0.000000 8 H 2.299155 1.736770 0.000000 9 H 4.242909 2.526428 2.536027 0.000000 10 H 2.536027 4.246584 4.242909 5.032650 0.000000 11 C 3.683192 3.245712 3.194048 2.110648 3.437769 12 H 4.744451 4.147239 4.094411 2.436501 4.302692 13 C 3.194048 3.731194 3.683192 3.437769 2.110648 14 H 4.094412 4.794248 4.744450 4.302692 2.436501 15 O 5.874021 4.921172 5.874021 4.539740 4.539741 16 C 5.255748 4.716016 5.730327 5.002374 3.689346 17 O 5.666735 5.646177 6.514606 5.994291 3.650205 18 C 5.730327 4.122025 5.255748 3.689346 5.002374 19 O 6.514606 4.634641 5.666735 3.650204 5.994291 20 C 4.588078 3.615295 4.911701 4.504865 3.682980 21 H 4.340477 3.707405 5.009950 5.120874 3.538512 22 C 4.911700 3.158294 4.588078 3.682980 4.504865 23 H 5.009950 2.727970 4.340477 3.538512 5.120874 11 12 13 14 15 11 C 0.000000 12 H 1.086765 0.000000 13 C 1.463130 2.199416 0.000000 14 H 2.199416 2.499006 1.086765 0.000000 15 O 3.377777 3.346436 3.377777 3.346436 0.000000 16 C 3.689012 4.015149 3.207942 3.233337 1.395401 17 O 4.420463 4.727558 3.601092 3.335243 2.276521 18 C 3.207941 3.233336 3.689012 4.015150 1.395401 19 O 3.601092 3.335242 4.420463 4.727559 2.276521 20 C 3.704458 4.295162 3.430243 3.886752 2.324137 21 H 4.364795 5.106605 3.881727 4.390151 3.346067 22 C 3.430243 3.886752 3.704458 4.295162 2.324137 23 H 3.881727 4.390151 4.364795 5.106605 3.346067 16 17 18 19 20 16 C 0.000000 17 O 1.199004 0.000000 18 C 2.267686 3.409464 0.000000 19 O 3.409464 4.492173 1.199004 0.000000 20 C 1.487337 2.438405 2.290072 3.457250 0.000000 21 H 2.254870 2.831532 3.355386 4.499813 1.081684 22 C 2.290072 3.457250 1.487337 2.438405 1.337161 23 H 3.355386 4.499813 2.254870 2.831532 2.193331 21 22 23 21 H 0.000000 22 C 2.193331 0.000000 23 H 2.722678 1.081684 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): 1.1437481 0.7105939 0.5755102 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 779.1991190711 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= -0.000347 0.000000 0.000063 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.707549175 A.U. after 12 cycles NFock= 12 Conv=0.50D-09 -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=274643713. 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= 1.72D-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= 1.45D-02 4.49D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.79D-07 7.77D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.53D-10 3.69D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.79D-13 8.36D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-16 3.62D-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 -0.000635913 -0.000001586 0.000302123 2 6 -0.000601363 -0.000008825 0.000275559 3 6 -0.000601362 0.000008826 0.000275559 4 6 -0.000635915 0.000001587 0.000302125 5 1 -0.000053238 0.000001710 0.000026514 6 1 -0.000053073 -0.000000983 0.000023302 7 1 -0.000053239 -0.000001710 0.000026514 8 1 -0.000053073 0.000000983 0.000023303 9 1 -0.000058986 -0.000000549 0.000028894 10 1 -0.000058986 0.000000549 0.000028894 11 6 -0.000373094 0.000007867 0.000076287 12 1 -0.000024266 -0.000000057 -0.000000101 13 6 -0.000373095 -0.000007867 0.000076287 14 1 -0.000024267 0.000000057 -0.000000101 15 8 0.000179536 0.000000000 0.000011879 16 6 0.000406897 -0.000008228 -0.000158613 17 8 0.000238491 0.000020269 0.000015109 18 6 0.000406897 0.000008227 -0.000158613 19 8 0.000238491 -0.000020269 0.000015109 20 6 0.000953804 -0.000010446 -0.000541081 21 1 0.000110975 0.000006104 -0.000053933 22 6 0.000953804 0.000010445 -0.000541081 23 1 0.000110975 -0.000006104 -0.000053933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953804 RMS 0.000273070 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 = 0.000000060 at pt 47 Maximum DWI gradient std dev = 0.005799033 at pt 95 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 7.97067 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.664641 -0.780039 -0.492569 2 6 0 -1.782815 -1.428675 0.548512 3 6 0 -1.782814 1.428675 0.548512 4 6 0 -2.664641 0.780039 -0.492569 5 1 0 -2.377358 -1.157196 -1.483926 6 1 0 -3.689266 -1.149850 -0.345678 7 1 0 -2.377359 1.157196 -1.483926 8 1 0 -3.689266 1.149850 -0.345677 9 1 0 -1.751628 2.516568 0.552133 10 1 0 -1.751629 -2.516568 0.552133 11 6 0 -1.087090 0.731718 1.461722 12 1 0 -0.483735 1.249560 2.202592 13 6 0 -1.087090 -0.731717 1.461722 14 1 0 -0.483735 -1.249560 2.202592 15 8 0 2.038288 0.000000 0.382367 16 6 0 1.584674 -1.133749 -0.292675 17 8 0 1.870516 -2.246048 0.051650 18 6 0 1.584674 1.133749 -0.292675 19 8 0 1.870516 2.246048 0.051650 20 6 0 0.770154 -0.668525 -1.447213 21 1 0 0.301341 -1.361303 -2.133074 22 6 0 0.770154 0.668525 -1.447213 23 1 0 0.301341 1.361303 -2.133074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510694 0.000000 3 C 2.596129 2.857350 0.000000 4 C 1.560078 2.596129 1.510694 0.000000 5 H 1.098894 2.134944 3.342307 2.195040 0.000000 6 H 1.099178 2.124117 3.329103 2.189955 1.736884 7 H 2.195040 3.342307 2.134944 1.098894 2.314392 8 H 2.189955 3.329102 2.124117 1.099178 2.887763 9 H 3.576676 3.945368 1.088346 2.222730 4.246600 10 H 2.222730 1.088346 3.945368 3.576676 2.526849 11 C 2.931438 2.446484 1.343032 2.512022 3.729561 12 H 4.017402 3.405368 2.110846 3.498670 4.792567 13 C 2.512022 1.343032 2.446484 2.931438 3.243866 14 H 3.498670 2.110846 3.405368 4.017402 4.145450 15 O 4.846804 4.082835 4.082835 4.846805 4.931539 16 C 4.268694 3.483469 4.314347 4.664678 4.137309 17 O 4.797187 3.776479 5.205506 5.479145 4.646292 18 C 4.664678 4.314347 3.483469 4.268694 4.729186 19 O 5.479145 5.205506 3.776479 4.797187 5.655484 20 C 3.566735 3.328422 3.859898 3.848052 3.185432 21 H 3.438921 3.396932 4.395291 4.009196 2.763780 22 C 3.848052 3.859898 3.328422 3.566735 3.638878 23 H 4.009196 4.395291 3.396932 3.438921 3.733585 6 7 8 9 10 6 H 0.000000 7 H 2.887762 0.000000 8 H 2.299700 1.736884 0.000000 9 H 4.243009 2.526849 2.535433 0.000000 10 H 2.535433 4.246601 4.243009 5.033136 0.000000 11 C 3.684875 3.243866 3.195754 2.110605 3.438070 12 H 4.746185 4.145450 4.096223 2.436571 4.302940 13 C 3.195754 3.729561 3.684875 3.438070 2.110605 14 H 4.096223 4.792567 4.746185 4.302940 2.436571 15 O 5.887026 4.931540 5.887026 4.552516 4.552516 16 C 5.274230 4.729187 5.747353 5.016914 3.709017 17 O 5.680730 5.655485 6.526957 6.004409 3.666551 18 C 5.747353 4.137309 5.274230 3.709016 5.016914 19 O 6.526957 4.646292 5.680730 3.666551 6.004409 20 C 4.618601 3.638879 4.940273 4.527868 3.711070 21 H 4.377721 3.733586 5.042383 5.144211 3.572067 22 C 4.940272 3.185433 4.618602 3.711069 4.527868 23 H 5.042382 2.763781 4.377721 3.572066 5.144211 11 12 13 14 15 11 C 0.000000 12 H 1.086778 0.000000 13 C 1.463435 2.199633 0.000000 14 H 2.199633 2.499120 1.086778 0.000000 15 O 3.386503 3.351898 3.386503 3.351898 0.000000 16 C 3.700837 4.023038 3.221469 3.243160 1.395290 17 O 4.427508 4.731631 3.609562 3.340964 2.276457 18 C 3.221469 3.243160 3.700837 4.023038 1.395290 19 O 3.609561 3.340964 4.427508 4.731631 2.276457 20 C 3.724505 4.309567 3.451848 3.902681 2.324318 21 H 4.385320 5.121616 3.904699 4.407588 3.346278 22 C 3.451847 3.902681 3.724505 4.309567 2.324318 23 H 3.904699 4.407588 4.385320 5.121616 3.346278 16 17 18 19 20 16 C 0.000000 17 O 1.198948 0.000000 18 C 2.267498 3.409295 0.000000 19 O 3.409295 4.492097 1.198948 0.000000 20 C 1.487560 2.438435 2.290107 3.457185 0.000000 21 H 2.255170 2.831625 3.355487 4.499813 1.081727 22 C 2.290107 3.457185 1.487560 2.438435 1.337050 23 H 3.355487 4.499813 2.255170 2.831625 2.193261 21 22 23 21 H 0.000000 22 C 2.193261 0.000000 23 H 2.722606 1.081727 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): 1.1423585 0.7049368 0.5721300 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 777.9637714693 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= 9.59D-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= -0.000365 0.000000 0.000068 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.707726243 A.U. after 12 cycles NFock= 12 Conv=0.53D-09 -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=274643713. 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= 1.73D-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= 1.46D-02 4.50D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-07 8.35D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.67D-10 3.61D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.96D-13 8.38D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-16 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 -0.000572373 -0.000001342 0.000267251 2 6 -0.000523322 -0.000006080 0.000229598 3 6 -0.000523321 0.000006081 0.000229598 4 6 -0.000572375 0.000001342 0.000267253 5 1 -0.000050055 0.000001343 0.000022999 6 1 -0.000047643 -0.000000742 0.000022641 7 1 -0.000050056 -0.000001343 0.000022999 8 1 -0.000047644 0.000000742 0.000022642 9 1 -0.000050624 -0.000000487 0.000023783 10 1 -0.000050624 0.000000487 0.000023783 11 6 -0.000328195 0.000006586 0.000056899 12 1 -0.000021039 -0.000000146 -0.000001610 13 6 -0.000328197 -0.000006586 0.000056900 14 1 -0.000021039 0.000000146 -0.000001610 15 8 0.000160234 0.000000000 0.000012044 16 6 0.000359757 -0.000007453 -0.000135199 17 8 0.000228579 0.000018370 0.000004113 18 6 0.000359757 0.000007453 -0.000135199 19 8 0.000228579 -0.000018370 0.000004112 20 6 0.000827664 -0.000010004 -0.000452417 21 1 0.000097137 0.000006015 -0.000044082 22 6 0.000827664 0.000010004 -0.000452417 23 1 0.000097137 -0.000006015 -0.000044082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827664 RMS 0.000238385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000054 at pt 47 Maximum DWI gradient std dev = 0.006352907 at pt 95 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 8.24553 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676403 -0.780058 -0.487106 2 6 0 -1.793444 -1.428844 0.552939 3 6 0 -1.793444 1.428844 0.552938 4 6 0 -2.676403 0.780058 -0.487106 5 1 0 -2.389322 -1.156925 -1.478707 6 1 0 -3.700906 -1.150090 -0.339925 7 1 0 -2.389323 1.156926 -1.478707 8 1 0 -3.700906 1.150090 -0.339924 9 1 0 -1.763812 2.516784 0.557577 10 1 0 -1.763813 -2.516784 0.557578 11 6 0 -1.093640 0.731859 1.462795 12 1 0 -0.488525 1.249612 2.202310 13 6 0 -1.093640 -0.731859 1.462795 14 1 0 -0.488526 -1.249612 2.202311 15 8 0 2.040987 0.000000 0.382866 16 6 0 1.592021 -1.133658 -0.295217 17 8 0 1.874220 -2.246007 0.051760 18 6 0 1.592021 1.133658 -0.295217 19 8 0 1.874220 2.246007 0.051760 20 6 0 0.786634 -0.668475 -1.456419 21 1 0 0.322620 -1.361275 -2.145573 22 6 0 0.786634 0.668475 -1.456420 23 1 0 0.322620 1.361274 -2.145573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510706 0.000000 3 C 2.596259 2.857688 0.000000 4 C 1.560116 2.596259 1.510706 0.000000 5 H 1.098962 2.134618 3.341984 2.194902 0.000000 6 H 1.099178 2.124457 3.329642 2.190146 1.736987 7 H 2.194902 3.341985 2.134618 1.098962 2.313851 8 H 2.190146 3.329642 2.124457 1.099178 2.887802 9 H 3.576780 3.945742 1.088353 2.222702 4.246629 10 H 2.222702 1.088353 3.945742 3.576780 2.527238 11 C 2.931407 2.446672 1.342890 2.511887 3.728100 12 H 4.017379 3.405491 2.110774 3.498607 4.791068 13 C 2.511887 1.342890 2.446672 2.931407 3.242207 14 H 3.498607 2.110774 3.405491 4.017379 4.143851 15 O 4.859949 4.095532 4.095532 4.859950 4.942829 16 C 4.287341 3.502553 4.329799 4.681728 4.153586 17 O 4.811191 3.790870 5.216078 5.491413 4.658993 18 C 4.681727 4.329799 3.502553 4.287341 4.743259 19 O 5.491413 5.216078 3.790870 4.811191 5.665692 20 C 3.597866 3.357452 3.884980 3.876911 3.213374 21 H 3.475984 3.429906 4.420911 4.041034 2.800196 22 C 3.876911 3.884980 3.357452 3.597867 3.663233 23 H 4.041034 4.420911 3.429906 3.475984 3.760408 6 7 8 9 10 6 H 0.000000 7 H 2.887801 0.000000 8 H 2.300180 1.736987 0.000000 9 H 4.243089 2.527238 2.534895 0.000000 10 H 2.534895 4.246629 4.243089 5.033568 0.000000 11 C 3.686376 3.242207 3.197272 2.110571 3.438347 12 H 4.747728 4.143852 4.097835 2.436643 4.303167 13 C 3.197272 3.728100 3.686375 3.438347 2.110571 14 H 4.097835 4.791069 4.747727 4.303167 2.436643 15 O 5.900378 4.942830 5.900378 4.565219 4.565219 16 C 5.293141 4.743260 5.764770 5.031362 3.728527 17 O 5.695303 5.665693 6.539795 6.014592 3.682996 18 C 5.764770 4.153587 5.293141 3.728527 5.031362 19 O 6.539795 4.658994 5.695303 3.682995 6.014592 20 C 4.649357 3.663234 4.969079 4.550476 3.738611 21 H 4.415169 3.760409 5.075045 5.167162 3.604917 22 C 4.969079 3.213375 4.649358 3.738610 4.550476 23 H 5.075044 2.800197 4.415170 3.604917 5.167162 11 12 13 14 15 11 C 0.000000 12 H 1.086791 0.000000 13 C 1.463717 2.199835 0.000000 14 H 2.199835 2.499224 1.086791 0.000000 15 O 3.395254 3.357132 3.395254 3.357133 0.000000 16 C 3.712618 4.030668 3.234938 3.252655 1.395187 17 O 4.434738 4.735693 3.618268 3.346676 2.276398 18 C 3.234938 3.252654 3.712618 4.030669 1.395187 19 O 3.618267 3.346675 4.434738 4.735693 2.276398 20 C 3.744085 4.323354 3.472933 3.917915 2.324485 21 H 4.405374 5.136027 3.927121 4.424310 3.346469 22 C 3.472932 3.917915 3.744086 4.323354 2.324485 23 H 3.927120 4.424309 4.405374 5.136027 3.346469 16 17 18 19 20 16 C 0.000000 17 O 1.198895 0.000000 18 C 2.267315 3.409129 0.000000 19 O 3.409129 4.492014 1.198895 0.000000 20 C 1.487762 2.438454 2.290136 3.457116 0.000000 21 H 2.255439 2.831693 3.355575 4.499802 1.081764 22 C 2.290136 3.457116 1.487762 2.438454 1.336950 23 H 3.355575 4.499802 2.255439 2.831693 2.193199 21 22 23 21 H 0.000000 22 C 2.193199 0.000000 23 H 2.722549 1.081764 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): 1.1411203 0.6992838 0.5686990 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 776.7376132356 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= 9.62D-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= -0.000384 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.707880362 A.U. after 12 cycles NFock= 12 Conv=0.55D-09 -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=274643713. 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= 1.73D-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= 1.46D-02 4.51D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.99D-04 2.34D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-07 8.92D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.81D-10 3.70D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.12D-13 8.32D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.02D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.000513768 -0.000001287 0.000235498 2 6 -0.000452924 -0.000003728 0.000189385 3 6 -0.000452922 0.000003729 0.000189384 4 6 -0.000513772 0.000001287 0.000235501 5 1 -0.000046488 0.000001158 0.000019906 6 1 -0.000042498 -0.000000537 0.000021715 7 1 -0.000046489 -0.000001157 0.000019906 8 1 -0.000042498 0.000000536 0.000021716 9 1 -0.000043277 -0.000000439 0.000019396 10 1 -0.000043277 0.000000439 0.000019396 11 6 -0.000285007 0.000005659 0.000037851 12 1 -0.000017914 -0.000000242 -0.000003169 13 6 -0.000285009 -0.000005659 0.000037852 14 1 -0.000017914 0.000000242 -0.000003169 15 8 0.000145190 0.000000000 0.000010624 16 6 0.000316572 -0.000006816 -0.000113902 17 8 0.000215621 0.000016512 -0.000002429 18 6 0.000316572 0.000006816 -0.000113903 19 8 0.000215621 -0.000016512 -0.000002430 20 6 0.000712922 -0.000009482 -0.000374114 21 1 0.000084169 0.000005824 -0.000035450 22 6 0.000712922 0.000009481 -0.000374114 23 1 0.000084169 -0.000005824 -0.000035450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712922 RMS 0.000206969 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 = 0.000000049 at pt 61 Maximum DWI gradient std dev = 0.006911613 at pt 95 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 8.52039 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.688576 -0.780077 -0.481557 2 6 0 -1.804072 -1.428995 0.557110 3 6 0 -1.804072 1.428996 0.557110 4 6 0 -2.688576 0.780077 -0.481557 5 1 0 -2.402180 -1.156684 -1.473524 6 1 0 -3.712895 -1.150306 -0.333593 7 1 0 -2.402181 1.156684 -1.473524 8 1 0 -3.712895 1.150306 -0.333592 9 1 0 -1.775846 2.516976 0.562662 10 1 0 -1.775846 -2.516976 0.562663 11 6 0 -1.100150 0.731989 1.463576 12 1 0 -0.493098 1.249660 2.201579 13 6 0 -1.100150 -0.731989 1.463576 14 1 0 -0.493098 -1.249660 2.201580 15 8 0 2.043847 0.000000 0.383399 16 6 0 1.599480 -1.133570 -0.297658 17 8 0 1.878226 -2.245964 0.051792 18 6 0 1.599480 1.133570 -0.297658 19 8 0 1.878226 2.245964 0.051792 20 6 0 0.802953 -0.668429 -1.465205 21 1 0 0.343672 -1.361251 -2.157550 22 6 0 0.802953 0.668429 -1.465205 23 1 0 0.343672 1.361251 -2.157550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510719 0.000000 3 C 2.596378 2.857991 0.000000 4 C 1.560154 2.596378 1.510719 0.000000 5 H 1.099024 2.134329 3.341698 2.194781 0.000000 6 H 1.099178 2.124764 3.330128 2.190320 1.737083 7 H 2.194781 3.341698 2.134329 1.099024 2.313368 8 H 2.190320 3.330128 2.124764 1.099178 2.887840 9 H 3.576874 3.946076 1.088361 2.222676 4.246660 10 H 2.222676 1.088361 3.946076 3.576874 2.527597 11 C 2.931380 2.446843 1.342761 2.511763 3.726785 12 H 4.017360 3.405603 2.110710 3.498550 4.789725 13 C 2.511763 1.342761 2.446843 2.931379 3.240711 14 H 3.498550 2.110710 3.405603 4.017360 4.142418 15 O 4.873653 4.108368 4.108368 4.873654 4.955122 16 C 4.306530 3.521658 4.345289 4.699286 4.170908 17 O 4.825864 3.805536 5.226853 5.504277 4.672793 18 C 4.699286 4.345289 3.521657 4.306530 4.758277 19 O 5.504277 5.226853 3.805535 4.825864 5.676836 20 C 3.629160 3.385971 3.909671 3.905958 3.242119 21 H 3.513010 3.462192 4.446083 4.072931 2.837153 22 C 3.905957 3.909671 3.385970 3.629160 3.688357 23 H 4.072930 4.446083 3.462191 3.513010 3.787820 6 7 8 9 10 6 H 0.000000 7 H 2.887840 0.000000 8 H 2.300613 1.737083 0.000000 9 H 4.243158 2.527597 2.534407 0.000000 10 H 2.534407 4.246661 4.243158 5.033952 0.000000 11 C 3.687722 3.240711 3.198631 2.110543 3.438602 12 H 4.749108 4.142418 4.099275 2.436715 4.303375 13 C 3.198631 3.726786 3.687721 3.438602 2.110543 14 H 4.099276 4.789726 4.749107 4.303375 2.436715 15 O 5.914166 4.955124 5.914166 4.577921 4.577921 16 C 5.312523 4.758279 5.782621 5.045737 3.747905 17 O 5.710483 5.676838 6.553152 6.024851 3.699551 18 C 5.782621 4.170910 5.312523 3.747904 5.045737 19 O 6.553152 4.672794 5.710483 3.699550 6.024851 20 C 4.680345 3.688359 4.998122 4.572664 3.765578 21 H 4.452757 3.787822 5.107884 5.189658 3.636978 22 C 4.998122 3.242120 4.680345 3.765577 4.572664 23 H 5.107883 2.837155 4.452758 3.636978 5.189659 11 12 13 14 15 11 C 0.000000 12 H 1.086804 0.000000 13 C 1.463978 2.200021 0.000000 14 H 2.200021 2.499320 1.086804 0.000000 15 O 3.404013 3.362070 3.404014 3.362071 0.000000 16 C 3.724279 4.037927 3.248263 3.261679 1.395092 17 O 4.442078 4.739636 3.627117 3.352221 2.276345 18 C 3.248263 3.261678 3.724280 4.037927 1.395092 19 O 3.627117 3.352221 4.442078 4.739636 2.276345 20 C 3.763074 4.336372 3.493365 3.932288 2.324641 21 H 4.424797 5.149664 3.948816 4.440118 3.346643 22 C 3.493365 3.932287 3.763075 4.336372 2.324641 23 H 3.948815 4.440117 4.424797 5.149665 3.346643 16 17 18 19 20 16 C 0.000000 17 O 1.198847 0.000000 18 C 2.267140 3.408968 0.000000 19 O 3.408968 4.491928 1.198847 0.000000 20 C 1.487944 2.438464 2.290158 3.457048 0.000000 21 H 2.255680 2.831742 3.355650 4.499783 1.081796 22 C 2.290158 3.457048 1.487944 2.438464 1.336859 23 H 3.355650 4.499783 2.255680 2.831742 2.193145 21 22 23 21 H 0.000000 22 C 2.193145 0.000000 23 H 2.722502 1.081796 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): 1.1400496 0.6936405 0.5652172 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 775.5223137740 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= 9.66D-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= -0.000406 0.000000 0.000076 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708013733 A.U. after 12 cycles NFock= 12 Conv=0.37D-09 -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=274643713. 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= 1.74D-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= 1.47D-02 4.51D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.03D-07 9.43D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.94D-10 3.91D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.28D-13 8.12D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.16D-16 3.70D-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 -0.000459606 -0.000001320 0.000206740 2 6 -0.000389718 -0.000001664 0.000154384 3 6 -0.000389716 0.000001665 0.000154382 4 6 -0.000459611 0.000001321 0.000206745 5 1 -0.000042787 0.000001080 0.000017297 6 1 -0.000037608 -0.000000352 0.000020611 7 1 -0.000042788 -0.000001079 0.000017298 8 1 -0.000037608 0.000000351 0.000020613 9 1 -0.000036805 -0.000000403 0.000015635 10 1 -0.000036806 0.000000404 0.000015635 11 6 -0.000244122 0.000005066 0.000019725 12 1 -0.000014992 -0.000000364 -0.000004764 13 6 -0.000244125 -0.000005066 0.000019727 14 1 -0.000014992 0.000000364 -0.000004763 15 8 0.000133406 0.000000000 0.000008320 16 6 0.000277111 -0.000006316 -0.000094629 17 8 0.000200402 0.000014759 -0.000005562 18 6 0.000277111 0.000006316 -0.000094629 19 8 0.000200401 -0.000014759 -0.000005563 20 6 0.000609138 -0.000008906 -0.000305568 21 1 0.000072289 0.000005524 -0.000028032 22 6 0.000609138 0.000008905 -0.000305568 23 1 0.000072289 -0.000005524 -0.000028032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609138 RMS 0.000178658 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 = 0.000000045 at pt 27 Maximum DWI gradient std dev = 0.007508400 at pt 95 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 8.79525 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.701197 -0.780095 -0.475910 2 6 0 -1.814701 -1.429130 0.561006 3 6 0 -1.814701 1.429130 0.561005 4 6 0 -2.701197 0.780096 -0.475910 5 1 0 -2.415980 -1.156461 -1.468372 6 1 0 -3.725263 -1.150506 -0.326653 7 1 0 -2.415982 1.156462 -1.468372 8 1 0 -3.725263 1.150506 -0.326651 9 1 0 -1.787745 2.517146 0.567377 10 1 0 -1.787746 -2.517146 0.567378 11 6 0 -1.106557 0.732109 1.463991 12 1 0 -0.497353 1.249704 2.200291 13 6 0 -1.106557 -0.732109 1.463991 14 1 0 -0.497354 -1.249704 2.200292 15 8 0 2.046922 0.000000 0.383951 16 6 0 1.607054 -1.133487 -0.299981 17 8 0 1.882520 -2.245920 0.051781 18 6 0 1.607054 1.133487 -0.299982 19 8 0 1.882520 2.245920 0.051781 20 6 0 0.819075 -0.668388 -1.473539 21 1 0 0.364419 -1.361232 -2.168952 22 6 0 0.819075 0.668388 -1.473539 23 1 0 0.364419 1.361232 -2.168952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510733 0.000000 3 C 2.596487 2.858260 0.000000 4 C 1.560191 2.596487 1.510733 0.000000 5 H 1.099082 2.134071 3.341436 2.194672 0.000000 6 H 1.099179 2.125044 3.330572 2.190482 1.737176 7 H 2.194672 3.341437 2.134071 1.099082 2.312924 8 H 2.190482 3.330571 2.125044 1.099179 2.887880 9 H 3.576960 3.946373 1.088369 2.222653 4.246687 10 H 2.222653 1.088369 3.946373 3.576960 2.527928 11 C 2.931357 2.446999 1.342643 2.511652 3.725593 12 H 4.017346 3.405704 2.110653 3.498502 4.788513 13 C 2.511652 1.342643 2.446999 2.931357 3.239355 14 H 3.498502 2.110653 3.405704 4.017346 4.141125 15 O 4.888000 4.121395 4.121395 4.888000 4.968501 16 C 4.326299 3.540779 4.360816 4.717391 4.189328 17 O 4.841236 3.820459 5.237819 5.517762 4.687738 18 C 4.717391 4.360816 3.540779 4.326299 4.774285 19 O 5.517761 5.237819 3.820458 4.841236 5.688951 20 C 3.660608 3.413924 3.933920 3.935185 3.271669 21 H 3.549944 3.493686 4.470721 4.104835 2.874605 22 C 3.935184 3.933920 3.413923 3.660609 3.714253 23 H 4.104835 4.470721 3.493685 3.549945 3.815783 6 7 8 9 10 6 H 0.000000 7 H 2.887879 0.000000 8 H 2.301012 1.737176 0.000000 9 H 4.243223 2.527927 2.533963 0.000000 10 H 2.533963 4.246688 4.243222 5.034292 0.000000 11 C 3.688938 3.239355 3.199856 2.110519 3.438836 12 H 4.750354 4.141126 4.100571 2.436787 4.303566 13 C 3.199857 3.725594 3.688937 3.438836 2.110519 14 H 4.100572 4.788514 4.750352 4.303566 2.436787 15 O 5.928469 4.968503 5.928469 4.590680 4.590681 16 C 5.332411 4.774288 5.800943 5.060049 3.767160 17 O 5.726288 5.688954 6.567051 6.035188 3.716215 18 C 5.800943 4.189330 5.332412 3.767159 5.060049 19 O 6.567051 4.687740 5.726288 3.716214 6.035188 20 C 4.711559 3.714256 5.027398 4.594396 3.791933 21 H 4.490430 3.815786 5.140856 5.211633 3.668167 22 C 5.027398 3.271671 4.711560 3.791933 4.594397 23 H 5.140854 2.874607 4.490432 3.668166 5.211634 11 12 13 14 15 11 C 0.000000 12 H 1.086818 0.000000 13 C 1.464217 2.200193 0.000000 14 H 2.200193 2.499409 1.086818 0.000000 15 O 3.412756 3.366629 3.412756 3.366629 0.000000 16 C 3.735737 4.044687 3.261349 3.270077 1.395005 17 O 4.449447 4.743341 3.636007 3.357431 2.276296 18 C 3.261348 3.270076 3.735738 4.044688 1.395005 19 O 3.636007 3.357430 4.449447 4.743341 2.276296 20 C 3.781340 4.348458 3.513005 3.945623 2.324784 21 H 4.443435 5.162356 3.969615 4.454815 3.346802 22 C 3.513004 3.945623 3.781340 4.348459 2.324784 23 H 3.969614 4.454814 4.443436 5.162357 3.346802 16 17 18 19 20 16 C 0.000000 17 O 1.198802 0.000000 18 C 2.266973 3.408814 0.000000 19 O 3.408814 4.491841 1.198802 0.000000 20 C 1.488108 2.438468 2.290175 3.456980 0.000000 21 H 2.255895 2.831777 3.355714 4.499759 1.081824 22 C 2.290175 3.456980 1.488108 2.438468 1.336777 23 H 3.355714 4.499759 2.255895 2.831777 2.193096 21 22 23 21 H 0.000000 22 C 2.193096 0.000000 23 H 2.722464 1.081824 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): 1.1391627 0.6880151 0.5616870 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 774.3200774936 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= 9.69D-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= -0.000429 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708128496 A.U. after 12 cycles NFock= 12 Conv=0.35D-09 -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=274643713. 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= 1.74D-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= 1.47D-02 4.51D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.11D-07 9.88D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.06D-10 4.12D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.43D-13 8.26D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.31D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -0.000409319 -0.000001386 0.000180824 2 6 -0.000333331 0.000000199 0.000124233 3 6 -0.000333327 -0.000000198 0.000124230 4 6 -0.000409327 0.000001387 0.000180831 5 1 -0.000039193 0.000001027 0.000015236 6 1 -0.000032940 -0.000000171 0.000019388 7 1 -0.000039196 -0.000001026 0.000015237 8 1 -0.000032941 0.000000170 0.000019390 9 1 -0.000031118 -0.000000382 0.000012434 10 1 -0.000031118 0.000000382 0.000012435 11 6 -0.000206260 0.000004804 0.000003194 12 1 -0.000012360 -0.000000515 -0.000006329 13 6 -0.000206263 -0.000004804 0.000003196 14 1 -0.000012361 0.000000515 -0.000006328 15 8 0.000123468 0.000000000 0.000005898 16 6 0.000241185 -0.000005953 -0.000077389 17 8 0.000183626 0.000013173 -0.000006270 18 6 0.000241185 0.000005952 -0.000077390 19 8 0.000183625 -0.000013173 -0.000006270 20 6 0.000516321 -0.000008302 -0.000246500 21 1 0.000061662 0.000005158 -0.000021775 22 6 0.000516320 0.000008301 -0.000246500 23 1 0.000061662 -0.000005158 -0.000021775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516321 RMS 0.000153358 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 = 0.000000044 at pt 22 Maximum DWI gradient std dev = 0.008209918 at pt 95 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 9.07010 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714290 -0.780114 -0.470154 2 6 0 -1.825325 -1.429249 0.564603 3 6 0 -1.825325 1.429249 0.564603 4 6 0 -2.714291 0.780114 -0.470154 5 1 0 -2.430766 -1.156255 -1.463246 6 1 0 -3.738028 -1.150693 -0.319071 7 1 0 -2.430769 1.156257 -1.463245 8 1 0 -3.738029 1.150692 -0.319068 9 1 0 -1.799514 2.517296 0.571706 10 1 0 -1.799515 -2.517296 0.571707 11 6 0 -1.112800 0.732219 1.463969 12 1 0 -0.501194 1.249746 2.198343 13 6 0 -1.112800 -0.732218 1.463969 14 1 0 -0.501195 -1.249746 2.198344 15 8 0 2.050246 0.000000 0.384518 16 6 0 1.614738 -1.133408 -0.302169 17 8 0 1.887084 -2.245877 0.051765 18 6 0 1.614738 1.133408 -0.302169 19 8 0 1.887084 2.245877 0.051765 20 6 0 0.834966 -0.668352 -1.481398 21 1 0 0.384802 -1.361217 -2.179744 22 6 0 0.834966 0.668351 -1.481398 23 1 0 0.384802 1.361217 -2.179744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510747 0.000000 3 C 2.596587 2.858498 0.000000 4 C 1.560227 2.596587 1.510747 0.000000 5 H 1.099136 2.133835 3.341191 2.194571 0.000000 6 H 1.099179 2.125301 3.330978 2.190635 1.737268 7 H 2.194571 3.341193 2.133835 1.099136 2.312512 8 H 2.190635 3.330977 2.125301 1.099179 2.887921 9 H 3.577038 3.946636 1.088376 2.222632 4.246703 10 H 2.222632 1.088376 3.946636 3.577038 2.528229 11 C 2.931340 2.447140 1.342536 2.511553 3.724507 12 H 4.017338 3.405796 2.110604 3.498460 4.787413 13 C 2.511553 1.342536 2.447140 2.931340 3.238121 14 H 3.498460 2.110604 3.405796 4.017338 4.139954 15 O 4.903045 4.134639 4.134638 4.903045 4.983033 16 C 4.346668 3.559895 4.376361 4.736061 4.208886 17 O 4.857315 3.835606 5.248956 5.531878 4.703866 18 C 4.736060 4.376362 3.559894 4.346668 4.791321 19 O 5.531877 5.248956 3.835605 4.857316 5.702069 20 C 3.692198 3.441255 3.957676 3.964580 3.302027 21 H 3.586747 3.524306 4.494753 4.136711 2.912525 22 C 3.964579 3.957676 3.441254 3.692199 3.740925 23 H 4.136710 4.494753 3.524305 3.586748 3.844276 6 7 8 9 10 6 H 0.000000 7 H 2.887919 0.000000 8 H 2.301386 1.737268 0.000000 9 H 4.243285 2.528228 2.533560 0.000000 10 H 2.533559 4.246705 4.243284 5.034592 0.000000 11 C 3.690042 3.238122 3.200964 2.110500 3.439048 12 H 4.751482 4.139955 4.101740 2.436855 4.303741 13 C 3.200965 3.724508 3.690041 3.439048 2.110500 14 H 4.101741 4.787414 4.751480 4.303741 2.436855 15 O 5.943337 4.983037 5.943337 4.603528 4.603529 16 C 5.352821 4.791324 5.819752 5.074290 3.786282 17 O 5.742720 5.702072 6.581497 6.045591 3.732964 18 C 5.819752 4.208889 5.352822 3.786281 5.074290 19 O 6.581497 4.703869 5.742721 3.732963 6.045591 20 C 4.742988 3.740929 5.056898 4.615634 3.817634 21 H 4.528151 3.844280 5.173929 5.233028 3.698411 22 C 5.056896 3.302031 4.742989 3.817633 4.615634 23 H 5.173927 2.912528 4.528154 3.698410 5.233028 11 12 13 14 15 11 C 0.000000 12 H 1.086831 0.000000 13 C 1.464437 2.200352 0.000000 14 H 2.200352 2.499492 1.086831 0.000000 15 O 3.421435 3.370709 3.421436 3.370710 0.000000 16 C 3.746901 4.050821 3.274089 3.277693 1.394926 17 O 4.456756 4.746689 3.644831 3.362136 2.276249 18 C 3.274089 3.277692 3.746901 4.050822 1.394926 19 O 3.644830 3.362135 4.456757 4.746690 2.276249 20 C 3.798759 4.359463 3.531722 3.957758 2.324918 21 H 4.461157 5.173951 3.989373 4.468229 3.346947 22 C 3.531721 3.957757 3.798760 4.359464 2.324918 23 H 3.989372 4.468228 4.461158 5.173951 3.346947 16 17 18 19 20 16 C 0.000000 17 O 1.198762 0.000000 18 C 2.266816 3.408667 0.000000 19 O 3.408667 4.491754 1.198762 0.000000 20 C 1.488255 2.438469 2.290188 3.456916 0.000000 21 H 2.256086 2.831803 3.355768 4.499734 1.081849 22 C 2.290188 3.456916 1.488255 2.438469 1.336703 23 H 3.355768 4.499734 2.256086 2.831803 2.193053 21 22 23 21 H 0.000000 22 C 2.193053 0.000000 23 H 2.722434 1.081849 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): 1.1384734 0.6824189 0.5581140 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 773.1337111486 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= 9.72D-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= -0.000453 0.000000 0.000082 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708226739 A.U. after 12 cycles NFock= 12 Conv=0.33D-09 -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=274643713. 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= 1.74D-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= 1.47D-02 4.51D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.19D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.17D-10 4.32D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.57D-13 8.52D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.44D-16 3.69D-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 -0.000362415 -0.000001468 0.000157598 2 6 -0.000283273 0.000001906 0.000098642 3 6 -0.000283268 -0.000001905 0.000098637 4 6 -0.000362428 0.000001470 0.000157609 5 1 -0.000035996 0.000000921 0.000013719 6 1 -0.000028441 0.000000016 0.000018060 7 1 -0.000036000 -0.000000920 0.000013721 8 1 -0.000028441 -0.000000017 0.000018064 9 1 -0.000026137 -0.000000372 0.000009732 10 1 -0.000026138 0.000000372 0.000009733 11 6 -0.000171996 0.000004874 -0.000011143 12 1 -0.000010122 -0.000000703 -0.000007803 13 6 -0.000172002 -0.000004874 -0.000011139 14 1 -0.000010123 0.000000703 -0.000007802 15 8 0.000113962 0.000000000 0.000004016 16 6 0.000208591 -0.000005661 -0.000062262 17 8 0.000165892 0.000011745 -0.000005390 18 6 0.000208590 0.000005660 -0.000062262 19 8 0.000165890 -0.000011745 -0.000005391 20 6 0.000434694 -0.000007677 -0.000196646 21 1 0.000052234 0.000004784 -0.000016522 22 6 0.000434694 0.000007675 -0.000196646 23 1 0.000052234 -0.000004784 -0.000016522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434694 RMS 0.000130969 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 = 0.000000042 at pt 95 Maximum DWI gradient std dev = 0.009103347 at pt 143 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 9.34494 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727867 -0.780131 -0.464280 2 6 0 -1.835924 -1.429353 0.567877 3 6 0 -1.835923 1.429353 0.567876 4 6 0 -2.727869 0.780131 -0.464278 5 1 0 -2.446587 -1.156069 -1.458140 6 1 0 -3.751194 -1.150866 -0.310803 7 1 0 -2.446593 1.156071 -1.458139 8 1 0 -3.751196 1.150864 -0.310797 9 1 0 -1.811136 2.517428 0.575627 10 1 0 -1.811138 -2.517427 0.575628 11 6 0 -1.118815 0.732319 1.463444 12 1 0 -0.504531 1.249786 2.195642 13 6 0 -1.118816 -0.732319 1.463445 14 1 0 -0.504533 -1.249786 2.195644 15 8 0 2.053827 0.000000 0.385106 16 6 0 1.622515 -1.133334 -0.304202 17 8 0 1.891889 -2.245835 0.051778 18 6 0 1.622515 1.133334 -0.304202 19 8 0 1.891888 2.245835 0.051778 20 6 0 0.850603 -0.668319 -1.488772 21 1 0 0.404781 -1.361206 -2.189908 22 6 0 0.850603 0.668318 -1.488772 23 1 0 0.404781 1.361205 -2.189908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510761 0.000000 3 C 2.596677 2.858706 0.000000 4 C 1.560262 2.596677 1.510761 0.000000 5 H 1.099185 2.133621 3.340967 2.194482 0.000000 6 H 1.099180 2.125534 3.331347 2.190776 1.737357 7 H 2.194482 3.340969 2.133621 1.099185 2.312140 8 H 2.190776 3.331344 2.125533 1.099180 2.887965 9 H 3.577107 3.946866 1.088384 2.222611 4.246714 10 H 2.222611 1.088384 3.946866 3.577107 2.528499 11 C 2.931326 2.447266 1.342439 2.511465 3.723525 12 H 4.017334 3.405879 2.110562 3.498426 4.786423 13 C 2.511465 1.342439 2.447266 2.931326 3.237005 14 H 3.498426 2.110562 3.405879 4.017334 4.138900 15 O 4.918807 4.148086 4.148085 4.918808 4.998777 16 C 4.367632 3.578960 4.391889 4.755294 4.229620 17 O 4.874090 3.850920 5.260223 5.546616 4.721209 18 C 4.755292 4.391889 3.578959 4.367633 4.809421 19 O 5.546614 5.260223 3.850919 4.874091 5.716220 20 C 3.723914 3.467911 3.980886 3.994128 3.333212 21 H 3.623387 3.553981 4.518114 4.168527 2.950909 22 C 3.994126 3.980886 3.467910 3.723916 3.768393 23 H 4.168525 4.518114 3.553980 3.623388 3.873300 6 7 8 9 10 6 H 0.000000 7 H 2.887962 0.000000 8 H 2.301731 1.737357 0.000000 9 H 4.243343 2.528498 2.533195 0.000000 10 H 2.533193 4.246717 4.243341 5.034855 0.000000 11 C 3.691038 3.237006 3.201959 2.110484 3.439241 12 H 4.752496 4.138902 4.102786 2.436921 4.303901 13 C 3.201961 3.723528 3.691035 3.439241 2.110484 14 H 4.102788 4.786426 4.752493 4.303901 2.436921 15 O 5.958779 4.998783 5.958780 4.616457 4.616459 16 C 5.373742 4.809428 5.839039 5.088430 3.805232 17 O 5.759757 5.716226 6.596471 6.056028 3.749745 18 C 5.839038 4.229625 5.373744 3.805230 5.088432 19 O 6.596471 4.721213 5.759759 3.749743 6.056029 20 C 4.774620 3.768400 5.086610 4.636332 3.842631 21 H 4.565896 3.873307 5.207082 5.253787 3.727645 22 C 5.086608 3.333218 4.774623 3.842630 4.636334 23 H 5.207079 2.950915 4.565900 3.727643 5.253787 11 12 13 14 15 11 C 0.000000 12 H 1.086844 0.000000 13 C 1.464638 2.200499 0.000000 14 H 2.200499 2.499571 1.086844 0.000000 15 O 3.429980 3.374196 3.429981 3.374199 0.000000 16 C 3.757676 4.056206 3.286379 3.284376 1.394855 17 O 4.463915 4.749563 3.653475 3.366172 2.276204 18 C 3.286378 3.284373 3.757676 4.056208 1.394855 19 O 3.653474 3.366169 4.463916 4.749564 2.276204 20 C 3.815229 4.369259 3.549407 3.968553 2.325041 21 H 4.477854 5.184321 4.007972 4.480216 3.347078 22 C 3.549406 3.968551 3.815230 4.369260 2.325041 23 H 4.007971 4.480214 4.477855 5.184322 3.347078 16 17 18 19 20 16 C 0.000000 17 O 1.198725 0.000000 18 C 2.266669 3.408529 0.000000 19 O 3.408529 4.491670 1.198725 0.000000 20 C 1.488386 2.438468 2.290198 3.456857 0.000000 21 H 2.256256 2.831822 3.355815 4.499710 1.081870 22 C 2.290198 3.456857 1.488386 2.438468 1.336637 23 H 3.355815 4.499710 2.256256 2.831822 2.193016 21 22 23 21 H 0.000000 22 C 2.193016 0.000000 23 H 2.722411 1.081870 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): 1.1379913 0.6768674 0.5545077 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 771.9666220260 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= 9.75D-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= -0.000477 0.000000 0.000084 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708310470 A.U. after 12 cycles NFock= 12 Conv=0.32D-09 -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=274643713. 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= 1.75D-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= 1.48D-02 4.49D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.26D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.28D-10 4.49D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.71D-13 8.76D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.58D-16 3.69D-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 -0.000318786 -0.000001610 0.000136998 2 6 -0.000238999 0.000003485 0.000077307 3 6 -0.000238989 -0.000003484 0.000077299 4 6 -0.000318809 0.000001613 0.000137019 5 1 -0.000033326 0.000000765 0.000012695 6 1 -0.000024059 0.000000221 0.000016659 7 1 -0.000033334 -0.000000763 0.000012699 8 1 -0.000024058 -0.000000225 0.000016666 9 1 -0.000021793 -0.000000367 0.000007467 10 1 -0.000021794 0.000000367 0.000007468 11 6 -0.000141596 0.000005256 -0.000023038 12 1 -0.000008330 -0.000000933 -0.000009158 13 6 -0.000141607 -0.000005256 -0.000023030 14 1 -0.000008332 0.000000933 -0.000009156 15 8 0.000103983 0.000000000 0.000002933 16 6 0.000179173 -0.000005394 -0.000049269 17 8 0.000147699 0.000010490 -0.000003599 18 6 0.000179172 0.000005392 -0.000049270 19 8 0.000147696 -0.000010490 -0.000003600 20 6 0.000364168 -0.000007002 -0.000155404 21 1 0.000043877 0.000004434 -0.000012141 22 6 0.000364167 0.000006999 -0.000155403 23 1 0.000043877 -0.000004434 -0.000012141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364168 RMS 0.000111349 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 = 0.000000039 at pt 119 Maximum DWI gradient std dev = 0.010323152 at pt 143 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 9.61979 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741929 -0.780146 -0.458273 2 6 0 -1.846463 -1.429443 0.570800 3 6 0 -1.846462 1.429443 0.570799 4 6 0 -2.741932 0.780147 -0.458270 5 1 0 -2.463501 -1.155909 -1.453051 6 1 0 -3.764752 -1.151020 -0.301788 7 1 0 -2.463513 1.155914 -1.453049 8 1 0 -3.764755 1.151016 -0.301775 9 1 0 -1.822578 2.517542 0.579111 10 1 0 -1.822581 -2.517541 0.579113 11 6 0 -1.124536 0.732410 1.462358 12 1 0 -0.507270 1.249824 2.192102 13 6 0 -1.124537 -0.732410 1.462359 14 1 0 -0.507274 -1.249824 2.192105 15 8 0 2.057647 0.000000 0.385734 16 6 0 1.630363 -1.133266 -0.306061 17 8 0 1.896892 -2.245795 0.051856 18 6 0 1.630363 1.133266 -0.306061 19 8 0 1.896892 2.245794 0.051856 20 6 0 0.865972 -0.668290 -1.495660 21 1 0 0.424324 -1.361198 -2.199440 22 6 0 0.865972 0.668289 -1.495660 23 1 0 0.424323 1.361198 -2.199440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510773 0.000000 3 C 2.596755 2.858886 0.000000 4 C 1.560293 2.596755 1.510773 0.000000 5 H 1.099229 2.133432 3.340771 2.194408 0.000000 6 H 1.099182 2.125738 3.331672 2.190902 1.737436 7 H 2.194408 3.340777 2.133432 1.099229 2.311823 8 H 2.190902 3.331666 2.125737 1.099182 2.888010 9 H 3.577166 3.947066 1.088392 2.222591 4.246729 10 H 2.222591 1.088392 3.947066 3.577166 2.528737 11 C 2.931316 2.447379 1.342352 2.511386 3.722659 12 H 4.017333 3.405955 2.110526 3.498397 4.785554 13 C 2.511386 1.342352 2.447379 2.931316 3.236015 14 H 3.498397 2.110526 3.405955 4.017333 4.137972 15 O 4.935271 4.161687 4.161685 4.935274 5.015778 16 C 4.389168 3.597906 4.407343 4.775068 4.251566 17 O 4.891525 3.866321 5.271563 5.561945 4.739791 18 C 4.775065 4.407344 3.597904 4.389171 4.828625 19 O 5.561942 5.271563 3.866319 4.891527 5.731435 20 C 3.755747 3.493840 4.003503 4.023819 3.365261 21 H 3.659841 3.582647 4.540745 4.200262 2.989777 22 C 4.023815 4.003504 3.493838 3.755751 3.796696 23 H 4.200258 4.540746 3.582645 3.659845 3.902877 6 7 8 9 10 6 H 0.000000 7 H 2.888004 0.000000 8 H 2.302036 1.737437 0.000000 9 H 4.243391 2.528735 2.532865 0.000000 10 H 2.532863 4.246734 4.243385 5.035083 0.000000 11 C 3.691919 3.236019 3.202836 2.110470 3.439415 12 H 4.753391 4.137975 4.103706 2.436983 4.304047 13 C 3.202840 3.722665 3.691912 3.439415 2.110470 14 H 4.103709 4.785561 4.753384 4.304047 2.436983 15 O 5.974769 5.015790 5.974770 4.629422 4.629425 16 C 5.395146 4.828638 5.858777 5.102423 3.823947 17 O 5.777353 5.731448 6.611930 6.066450 3.766474 18 C 5.858775 4.251578 5.395149 3.823944 5.102426 19 O 6.611930 4.739801 5.777356 3.766470 6.066452 20 C 4.806450 3.796710 5.116529 4.656446 3.866877 21 H 4.603652 3.902890 5.240299 5.273853 3.755804 22 C 5.116524 3.365274 4.806456 3.866873 4.656449 23 H 5.240293 2.989789 4.603660 3.755800 5.273855 11 12 13 14 15 11 C 0.000000 12 H 1.086858 0.000000 13 C 1.464821 2.200635 0.000000 14 H 2.200635 2.499647 1.086858 0.000000 15 O 3.438289 3.376955 3.438291 3.376959 0.000000 16 C 3.767960 4.060716 3.298101 3.289971 1.394792 17 O 4.470822 4.751841 3.661814 3.369367 2.276161 18 C 3.298099 3.289967 3.767961 4.060719 1.394792 19 O 3.661812 3.369363 4.470823 4.751844 2.276161 20 C 3.830660 4.377732 3.565966 3.977889 2.325154 21 H 4.493431 5.193355 4.025309 4.490651 3.347197 22 C 3.565965 3.977885 3.830661 4.377736 2.325154 23 H 4.025307 4.490647 4.493432 5.193358 3.347197 16 17 18 19 20 16 C 0.000000 17 O 1.198692 0.000000 18 C 2.266532 3.408400 0.000000 19 O 3.408400 4.491589 1.198692 0.000000 20 C 1.488503 2.438467 2.290205 3.456803 0.000000 21 H 2.256405 2.831837 3.355855 4.499687 1.081888 22 C 2.290205 3.456803 1.488503 2.438467 1.336579 23 H 3.355855 4.499687 2.256405 2.831837 2.192984 21 22 23 21 H 0.000000 22 C 2.192984 0.000000 23 H 2.722396 1.081888 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): 1.1377235 0.6713795 0.5508810 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 770.8228702486 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= -0.000499 0.000000 0.000084 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708381560 A.U. after 12 cycles NFock= 12 Conv=0.30D-09 -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=274643713. 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= 1.75D-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= 1.48D-02 4.47D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.09D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.34D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.37D-10 4.64D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.83D-13 8.97D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.70D-16 3.68D-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 -0.000278684 -0.000001942 0.000118951 2 6 -0.000200006 0.000004967 0.000059871 3 6 -0.000199987 -0.000004965 0.000059851 4 6 -0.000278732 0.000001951 0.000118993 5 1 -0.000030952 0.000000691 0.000012128 6 1 -0.000019731 0.000000467 0.000015236 7 1 -0.000030970 -0.000000687 0.000012139 8 1 -0.000019727 -0.000000475 0.000015251 9 1 -0.000018033 -0.000000356 0.000005588 10 1 -0.000018037 0.000000357 0.000005591 11 6 -0.000114966 0.000005913 -0.000032609 12 1 -0.000006992 -0.000001213 -0.000010413 13 6 -0.000114989 -0.000005912 -0.000032592 14 1 -0.000006994 0.000001212 -0.000010407 15 8 0.000093284 0.000000000 0.000002557 16 6 0.000152792 -0.000005154 -0.000038324 17 8 0.000129538 0.000009423 -0.000001425 18 6 0.000152789 0.000005152 -0.000038325 19 8 0.000129533 -0.000009424 -0.000001428 20 6 0.000303900 -0.000006294 -0.000121748 21 1 0.000036534 0.000004101 -0.000008568 22 6 0.000303897 0.000006290 -0.000121748 23 1 0.000036533 -0.000004102 -0.000008568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303900 RMS 0.000094288 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 = 0.000000035 at pt 127 Maximum DWI gradient std dev = 0.012127092 at pt 287 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 9.89462 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756466 -0.780160 -0.452115 2 6 0 -1.856904 -1.429521 0.573353 3 6 0 -1.856900 1.429521 0.573350 4 6 0 -2.756474 0.780161 -0.452108 5 1 0 -2.481551 -1.155780 -1.447967 6 1 0 -3.778682 -1.151152 -0.291964 7 1 0 -2.481580 1.155792 -1.447962 8 1 0 -3.778690 1.151142 -0.291934 9 1 0 -1.833799 2.517640 0.582136 10 1 0 -1.833807 -2.517640 0.582141 11 6 0 -1.129885 0.732494 1.460651 12 1 0 -0.509309 1.249860 2.187635 13 6 0 -1.129889 -0.732494 1.460654 14 1 0 -0.509317 -1.249860 2.187642 15 8 0 2.061672 0.000000 0.386424 16 6 0 1.638249 -1.133203 -0.307732 17 8 0 1.902046 -2.245756 0.052031 18 6 0 1.638249 1.133203 -0.307733 19 8 0 1.902046 2.245756 0.052030 20 6 0 0.881061 -0.668263 -1.502071 21 1 0 0.443403 -1.361192 -2.208343 22 6 0 0.881061 0.668263 -1.502071 23 1 0 0.443402 1.361191 -2.208343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510783 0.000000 3 C 2.596823 2.859042 0.000000 4 C 1.560321 2.596823 1.510783 0.000000 5 H 1.099268 2.133272 3.340612 2.194353 0.000000 6 H 1.099185 2.125910 3.331949 2.191010 1.737502 7 H 2.194353 3.340625 2.133273 1.099268 2.311572 8 H 2.191010 3.331937 2.125909 1.099186 2.888057 9 H 3.577216 3.947238 1.088400 2.222571 4.246753 10 H 2.222571 1.088400 3.947238 3.577216 2.528947 11 C 2.931307 2.447481 1.342275 2.511316 3.721913 12 H 4.017335 3.406024 2.110497 3.498373 4.784814 13 C 2.511316 1.342275 2.447481 2.931307 3.235156 14 H 3.498373 2.110497 3.406024 4.017334 4.137174 15 O 4.952399 4.175369 4.175366 4.952405 5.034053 16 C 4.411237 3.616657 4.422661 4.795352 4.274739 17 O 4.909570 3.881716 5.282908 5.577826 4.759618 18 C 4.795344 4.422664 3.616653 4.411244 4.848951 19 O 5.577819 5.282910 3.881712 4.909575 5.747726 20 C 3.787682 3.518998 4.025482 4.053642 3.398200 21 H 3.696093 3.610250 4.562597 4.231899 3.029145 22 C 4.053633 4.025485 3.518994 3.787691 3.825861 23 H 4.231889 4.562599 3.610246 3.696101 3.933023 6 7 8 9 10 6 H 0.000000 7 H 2.888043 0.000000 8 H 2.302293 1.737503 0.000000 9 H 4.243425 2.528942 2.532571 0.000000 10 H 2.532566 4.246767 4.243411 5.035280 0.000000 11 C 3.692683 3.235165 3.203590 2.110458 3.439572 12 H 4.754164 4.137181 4.104494 2.437041 4.304180 13 C 3.203600 3.721927 3.692668 3.439572 2.110458 14 H 4.104502 4.784830 4.754147 4.304180 2.437041 15 O 5.991252 5.034081 5.991255 4.642361 4.642367 16 C 5.416984 4.848981 5.878921 5.116214 3.842358 17 O 5.795444 5.747755 6.627820 6.076800 3.783059 18 C 5.878917 4.274766 5.416992 3.842350 5.116219 19 O 6.627819 4.759640 5.795451 3.783051 6.076804 20 C 4.838466 3.825894 5.146645 4.675935 3.890327 21 H 4.641404 3.933054 5.273568 5.293181 3.782837 22 C 5.146633 3.398230 4.838479 3.890319 4.675941 23 H 5.273554 3.029173 4.641423 3.782829 5.293185 11 12 13 14 15 11 C 0.000000 12 H 1.086871 0.000000 13 C 1.464988 2.200761 0.000000 14 H 2.200761 2.499720 1.086871 0.000000 15 O 3.446237 3.378825 3.446241 3.378835 0.000000 16 C 3.777641 4.064217 3.309131 3.294320 1.394736 17 O 4.477364 4.753396 3.669716 3.371545 2.276119 18 C 3.309126 3.294309 3.777645 4.064225 1.394736 19 O 3.669711 3.371535 4.477367 4.753403 2.276119 20 C 3.844964 4.384776 3.581310 3.985648 2.325259 21 H 4.507801 5.200950 4.041292 4.499417 3.347305 22 C 3.581306 3.985639 3.844967 4.384784 2.325259 23 H 4.041288 4.499408 4.507804 5.200956 3.347305 16 17 18 19 20 16 C 0.000000 17 O 1.198662 0.000000 18 C 2.266406 3.408281 0.000000 19 O 3.408281 4.491512 1.198662 0.000000 20 C 1.488606 2.438468 2.290209 3.456754 0.000000 21 H 2.256536 2.831851 3.355888 4.499666 1.081903 22 C 2.290209 3.456754 1.488606 2.438468 1.336526 23 H 3.355888 4.499666 2.256536 2.831851 2.192955 21 22 23 21 H 0.000000 22 C 2.192955 0.000000 23 H 2.722383 1.081903 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): 1.1376756 0.6659764 0.5472490 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 769.7070570467 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= 9.81D-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= -0.000520 0.000000 0.000084 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708441694 A.U. after 11 cycles NFock= 11 Conv=0.66D-09 -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=274643713. 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= 1.75D-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= 1.49D-02 4.45D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.11D-04 2.61D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.42D-07 1.12D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.46D-10 4.76D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.95D-13 9.14D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.82D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -0.000242226 -0.000002591 0.000103195 2 6 -0.000165736 0.000006453 0.000045971 3 6 -0.000165692 -0.000006448 0.000045920 4 6 -0.000242345 0.000002616 0.000103295 5 1 -0.000028512 0.000000856 0.000012007 6 1 -0.000015395 0.000000769 0.000013804 7 1 -0.000028558 -0.000000849 0.000012040 8 1 -0.000015380 -0.000000790 0.000013839 9 1 -0.000014808 -0.000000337 0.000004059 10 1 -0.000014817 0.000000339 0.000004067 11 6 -0.000091905 0.000006846 -0.000040142 12 1 -0.000006109 -0.000001555 -0.000011610 13 6 -0.000091959 -0.000006845 -0.000040100 14 1 -0.000006114 0.000001551 -0.000011594 15 8 0.000082093 0.000000000 0.000002588 16 6 0.000129244 -0.000004944 -0.000029233 17 8 0.000111885 0.000008536 0.000000712 18 6 0.000129238 0.000004941 -0.000029235 19 8 0.000111874 -0.000008538 0.000000705 20 6 0.000252425 -0.000005605 -0.000094395 21 1 0.000030189 0.000003768 -0.000005749 22 6 0.000252420 0.000005596 -0.000094394 23 1 0.000030188 -0.000003769 -0.000005749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252425 RMS 0.000079501 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 = 0.000000030 at pt 169 Maximum DWI gradient std dev = 0.014937328 at pt 288 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 10.16946 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771461 -0.780172 -0.445787 2 6 0 -1.867208 -1.429587 0.575522 3 6 0 -1.867198 1.429588 0.575515 4 6 0 -2.771482 0.780173 -0.445767 5 1 0 -2.500737 -1.155674 -1.442869 6 1 0 -3.792955 -1.151267 -0.281297 7 1 0 -2.500821 1.155706 -1.442855 8 1 0 -3.792978 1.151238 -0.281214 9 1 0 -1.844770 2.517725 0.584693 10 1 0 -1.844790 -2.517724 0.584709 11 6 0 -1.134783 0.732570 1.458266 12 1 0 -0.510541 1.249895 2.182154 13 6 0 -1.134793 -0.732569 1.458273 14 1 0 -0.510565 -1.249895 2.182173 15 8 0 2.065861 0.000000 0.387195 16 6 0 1.646140 -1.133146 -0.309203 17 8 0 1.907305 -2.245720 0.052327 18 6 0 1.646138 1.133146 -0.309203 19 8 0 1.907303 2.245719 0.052326 20 6 0 0.895853 -0.668240 -1.508013 21 1 0 0.461995 -1.361187 -2.216627 22 6 0 0.895852 0.668238 -1.508013 23 1 0 0.461993 1.361185 -2.216627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510790 0.000000 3 C 2.596880 2.859175 0.000000 4 C 1.560345 2.596879 1.510790 0.000000 5 H 1.099303 2.133141 3.340483 2.194315 0.000000 6 H 1.099190 2.126054 3.332188 2.191100 1.737555 7 H 2.194314 3.340517 2.133145 1.099303 2.311380 8 H 2.191101 3.332153 2.126050 1.099191 2.888108 9 H 3.577257 3.947386 1.088407 2.222551 4.246783 10 H 2.222550 1.088407 3.947386 3.577257 2.529135 11 C 2.931300 2.447571 1.342205 2.511253 3.721274 12 H 4.017338 3.406088 2.110473 3.498352 4.784186 13 C 2.511253 1.342205 2.447571 2.931299 3.234417 14 H 3.498352 2.110473 3.406088 4.017337 4.136496 15 O 4.970132 4.189060 4.189050 4.970149 5.053567 16 C 4.433784 3.635138 4.437778 4.816100 4.299104 17 O 4.928164 3.897019 5.294193 5.594209 4.780653 18 C 4.816080 4.437786 3.635126 4.433803 4.870367 19 O 5.594190 5.294199 3.897006 4.928179 5.765059 20 C 3.819692 3.543343 4.046780 4.083579 3.432006 21 H 3.732117 3.636752 4.583626 4.263419 3.068994 22 C 4.083552 4.046788 3.543330 3.819716 3.855868 23 H 4.263392 4.583632 3.636739 3.732141 3.963717 6 7 8 9 10 6 H 0.000000 7 H 2.888070 0.000000 8 H 2.302505 1.737555 0.000000 9 H 4.243450 2.529120 2.532311 0.000000 10 H 2.532296 4.246821 4.243412 5.035449 0.000000 11 C 3.693346 3.234441 3.204228 2.110448 3.439713 12 H 4.754831 4.136518 4.105156 2.437097 4.304301 13 C 3.204254 3.721312 3.693304 3.439713 2.110448 14 H 4.105180 4.784231 4.754782 4.304301 2.437096 15 O 6.008163 5.053645 6.008171 4.655210 4.655228 16 C 5.439197 4.870451 5.899423 5.129752 3.860405 17 O 5.813957 5.765140 6.644079 6.087026 3.799425 18 C 5.899412 4.299180 5.439218 3.860382 5.129767 19 O 6.644077 4.780717 5.813978 3.799401 6.087038 20 C 4.870634 3.855960 5.176937 4.694764 3.912953 21 H 4.679121 3.963806 5.306873 5.311734 3.808717 22 C 5.176905 3.432092 4.870672 3.912931 4.694781 23 H 5.306835 3.069074 4.679175 3.808692 5.311748 11 12 13 14 15 11 C 0.000000 12 H 1.086884 0.000000 13 C 1.465139 2.200877 0.000000 14 H 2.200877 2.499791 1.086884 0.000000 15 O 3.453690 3.379640 3.453701 3.379669 0.000000 16 C 3.786604 4.066573 3.319340 3.297265 1.394689 17 O 4.483433 4.754100 3.677046 3.372537 2.276079 18 C 3.319327 3.297235 3.786614 4.066597 1.394688 19 O 3.677033 3.372508 4.483441 4.754120 2.276078 20 C 3.858052 4.390276 3.595347 3.991718 2.325355 21 H 4.520880 5.207001 4.055834 4.506407 3.347403 22 C 3.595334 3.991692 3.858061 4.390299 2.325355 23 H 4.055821 4.506383 4.520888 5.207020 3.347403 16 17 18 19 20 16 C 0.000000 17 O 1.198637 0.000000 18 C 2.266292 3.408173 0.000000 19 O 3.408173 4.491439 1.198637 0.000000 20 C 1.488695 2.438470 2.290211 3.456711 0.000000 21 H 2.256650 2.831867 3.355914 4.499649 1.081916 22 C 2.290211 3.456711 1.488696 2.438470 1.336479 23 H 3.355914 4.499649 2.256650 2.831867 2.192928 21 22 23 21 H 0.000000 22 C 2.192928 0.000000 23 H 2.722372 1.081916 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): 1.1378530 0.6606798 0.5436274 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 768.6239982461 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= -0.000539 0.000000 0.000083 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708492317 A.U. after 12 cycles NFock= 12 Conv=0.32D-09 -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=274643713. 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= 1.76D-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= 1.49D-02 4.41D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-04 2.68D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.50D-07 1.14D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.53D-10 4.87D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.05D-13 9.40D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.97D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000209120 -0.000003611 0.000089287 2 6 -0.000135651 0.000008038 0.000035190 3 6 -0.000135530 -0.000008021 0.000035030 4 6 -0.000209472 0.000003700 0.000089576 5 1 -0.000025731 0.000001331 0.000012291 6 1 -0.000011019 0.000001120 0.000012322 7 1 -0.000025870 -0.000001318 0.000012409 8 1 -0.000010950 -0.000001186 0.000012421 9 1 -0.000012054 -0.000000315 0.000002848 10 1 -0.000012078 0.000000321 0.000002873 11 6 -0.000072233 0.000008070 -0.000045830 12 1 -0.000005681 -0.000001965 -0.000012769 13 6 -0.000072391 -0.000008066 -0.000045706 14 1 -0.000005691 0.000001949 -0.000012719 15 8 0.000070815 -0.000000001 0.000002724 16 6 0.000108240 -0.000004766 -0.000021746 17 8 0.000095147 0.000007791 0.000002509 18 6 0.000108222 0.000004754 -0.000021751 19 8 0.000095118 -0.000007797 0.000002493 20 6 0.000208095 -0.000004983 -0.000072106 21 1 0.000024877 0.000003423 -0.000003621 22 6 0.000208081 0.000004960 -0.000072104 23 1 0.000024874 -0.000003426 -0.000003621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209472 RMS 0.000066668 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 = 0.000000025 at pt 207 Maximum DWI gradient std dev = 0.019354451 at pt 384 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 10.44429 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786869 -0.780180 -0.439286 2 6 0 -1.877353 -1.429643 0.577314 3 6 0 -1.877317 1.429646 0.577287 4 6 0 -2.786945 0.780185 -0.439216 5 1 0 -2.520959 -1.155553 -1.437746 6 1 0 -3.807515 -1.151394 -0.269842 7 1 0 -2.521263 1.155669 -1.437693 8 1 0 -3.807595 1.151289 -0.269541 9 1 0 -1.855457 2.517799 0.586781 10 1 0 -1.855531 -2.517797 0.586840 11 6 0 -1.139148 0.732640 1.455148 12 1 0 -0.510862 1.249929 2.175575 13 6 0 -1.139184 -0.732638 1.455176 14 1 0 -0.510947 -1.249929 2.175644 15 8 0 2.070168 0.000000 0.388065 16 6 0 1.653997 -1.133096 -0.310463 17 8 0 1.912625 -2.245686 0.052761 18 6 0 1.653993 1.133093 -0.310463 19 8 0 1.912620 2.245685 0.052758 20 6 0 0.910327 -0.668221 -1.513496 21 1 0 0.480089 -1.361184 -2.224313 22 6 0 0.910323 0.668215 -1.513496 23 1 0 0.480081 1.361176 -2.224312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510794 0.000000 3 C 2.596927 2.859288 0.000000 4 C 1.560364 2.596927 1.510794 0.000000 5 H 1.099334 2.133031 3.340342 2.194286 0.000000 6 H 1.099195 2.126175 3.332425 2.191175 1.737597 7 H 2.194282 3.340466 2.133044 1.099333 2.311222 8 H 2.191179 3.332298 2.126164 1.099198 2.888192 9 H 3.577290 3.947514 1.088414 2.222530 4.246777 10 H 2.222529 1.088414 3.947514 3.577290 2.529318 11 C 2.931294 2.447653 1.342144 2.511196 3.720687 12 H 4.017342 3.406147 2.110455 3.498334 4.783609 13 C 2.511197 1.342144 2.447652 2.931291 3.233753 14 H 3.498334 2.110454 3.406146 4.017340 4.135897 15 O 4.988386 4.202692 4.202658 4.988450 5.074184 16 C 4.456729 3.653289 4.452631 4.837270 4.324527 17 O 4.947227 3.912162 5.305361 5.611051 4.802777 18 C 4.837196 4.452659 3.653245 4.456798 4.892739 19 O 5.610985 5.305383 3.912119 4.947286 5.783307 20 C 3.851717 3.566849 4.067356 4.113609 3.466548 21 H 3.767878 3.662149 4.603809 4.294827 3.109222 22 C 4.113514 4.067386 3.566804 3.851805 3.886588 23 H 4.294728 4.603833 3.662100 3.767968 3.994854 6 7 8 9 10 6 H 0.000000 7 H 2.888055 0.000000 8 H 2.302683 1.737599 0.000000 9 H 4.243502 2.529267 2.532090 0.000000 10 H 2.532035 4.246915 4.243363 5.035596 0.000000 11 C 3.693961 3.233841 3.204751 2.110439 3.439840 12 H 4.755453 4.135977 4.105700 2.437149 4.304413 13 C 3.204845 3.720825 3.693812 3.439840 2.110439 14 H 4.105785 4.783773 4.755278 4.304413 2.437149 15 O 6.025422 5.074466 6.025448 4.667905 4.667968 16 C 5.461693 4.893045 5.920226 5.142990 3.878058 17 O 5.832799 5.783600 6.660648 6.097082 3.815532 18 C 5.920186 4.324803 5.461772 3.877976 5.143045 19 O 6.660642 4.803009 5.832876 3.815446 6.097127 20 C 4.902873 3.886918 5.207383 4.712903 3.934757 21 H 4.716727 3.995177 5.340215 5.329496 3.833465 22 C 5.207268 3.466863 4.903013 3.934674 4.712964 23 H 5.340079 3.109513 4.716922 3.833374 5.329549 11 12 13 14 15 11 C 0.000000 12 H 1.086897 0.000000 13 C 1.465278 2.200984 0.000000 14 H 2.200984 2.499858 1.086897 0.000000 15 O 3.460512 3.379236 3.460553 3.379337 0.000000 16 C 3.794735 4.067653 3.328619 3.298691 1.394649 17 O 4.488923 4.753835 3.683697 3.372220 2.276039 18 C 3.328571 3.298581 3.794769 4.067738 1.394648 19 O 3.683652 3.372113 4.488952 4.753908 2.276039 20 C 3.869833 4.394124 3.608000 3.996018 2.325443 21 H 4.532600 5.211420 4.068876 4.511557 3.347490 22 C 3.607953 3.995923 3.869868 4.394205 2.325443 23 H 4.068831 4.511469 4.532627 5.211489 3.347490 16 17 18 19 20 16 C 0.000000 17 O 1.198615 0.000000 18 C 2.266189 3.408074 0.000000 19 O 3.408075 4.491371 1.198615 0.000000 20 C 1.488772 2.438474 2.290210 3.456674 0.000000 21 H 2.256747 2.831884 3.355934 4.499633 1.081925 22 C 2.290210 3.456673 1.488773 2.438475 1.336437 23 H 3.355933 4.499633 2.256747 2.831884 2.192903 21 22 23 21 H 0.000000 22 C 2.192903 0.000000 23 H 2.722361 1.081925 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): 1.1382591 0.6555101 0.5400318 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 767.5782613169 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= 9.86D-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= -0.000554 0.000000 0.000081 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708534643 A.U. after 12 cycles NFock= 12 Conv=0.31D-09 -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=274643713. 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= 1.76D-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= 1.49D-02 4.37D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-04 2.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.58D-07 1.16D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.60D-10 4.95D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.14D-13 9.53D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.07D-16 3.67D-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 -0.000178504 -0.000004861 0.000076530 2 6 -0.000109224 0.000009826 0.000027302 3 6 -0.000108814 -0.000009757 0.000026661 4 6 -0.000179848 0.000005249 0.000077591 5 1 -0.000022464 0.000002003 0.000012773 6 1 -0.000006710 0.000001441 0.000010666 7 1 -0.000023001 -0.000001987 0.000013303 8 1 -0.000006357 -0.000001720 0.000011023 9 1 -0.000009694 -0.000000288 0.000001893 10 1 -0.000009781 0.000000309 0.000001989 11 6 -0.000055819 0.000009562 -0.000049765 12 1 -0.000005740 -0.000002469 -0.000013951 13 6 -0.000056404 -0.000009546 -0.000049298 14 1 -0.000005760 0.000002395 -0.000013747 15 8 0.000059714 -0.000000006 0.000002780 16 6 0.000089499 -0.000004611 -0.000015633 17 8 0.000079569 0.000007148 0.000003828 18 6 0.000089437 0.000004570 -0.000015652 19 8 0.000079470 -0.000007168 0.000003773 20 6 0.000169727 -0.000004455 -0.000053973 21 1 0.000020519 0.000003075 -0.000002067 22 6 0.000169676 0.000004373 -0.000053961 23 1 0.000020508 -0.000003083 -0.000002067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179848 RMS 0.000055499 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 = 0.000000020 at pt 245 Maximum DWI gradient std dev = 0.026222535 at pt 385 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27483 NET REACTION COORDINATE UP TO THIS POINT = 10.71911 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001402 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477796 -0.778870 -0.592467 2 6 0 -1.376748 -1.360577 0.272469 3 6 0 -1.376747 1.360577 0.272468 4 6 0 -2.477796 0.778870 -0.592467 5 1 0 -2.412155 -1.174693 -1.611427 6 1 0 -3.432657 -1.143419 -0.191478 7 1 0 -2.412156 1.174693 -1.611427 8 1 0 -3.432657 1.143419 -0.191477 9 1 0 -1.230009 2.436524 0.211829 10 1 0 -1.230009 -2.436524 0.211830 11 6 0 -1.013355 0.698523 1.449196 12 1 0 -0.519230 1.241919 2.250184 13 6 0 -1.013355 -0.698523 1.449196 14 1 0 -0.519230 -1.241919 2.250184 15 8 0 1.987969 0.000000 0.363400 16 6 0 1.425414 -1.142507 -0.218585 17 8 0 1.856176 -2.242273 0.002861 18 6 0 1.425414 1.142507 -0.218585 19 8 0 1.856176 2.242273 0.002861 20 6 0 0.286998 -0.701364 -1.056141 21 1 0 -0.068235 -1.339140 -1.855454 22 6 0 0.286998 0.701364 -1.056141 23 1 0 -0.068235 1.339139 -1.855455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516182 0.000000 3 C 2.556884 2.721154 0.000000 4 C 1.557739 2.556884 1.516182 0.000000 5 H 1.095109 2.157704 3.323962 2.204313 0.000000 6 H 1.097929 2.118766 3.272921 2.183517 1.748902 7 H 2.204313 3.323963 2.157704 1.095109 2.349386 8 H 2.183517 3.272920 2.118766 1.097930 2.903675 9 H 3.541557 3.800419 1.087599 2.225238 4.214573 10 H 2.225239 1.087600 3.800419 3.541557 2.512758 11 C 2.914733 2.399298 1.398233 2.513848 3.851362 12 H 4.000029 3.379301 2.158882 3.482967 4.933074 13 C 2.513848 1.398233 2.399299 2.914733 3.398645 14 H 3.482967 2.158882 3.379301 4.000029 4.301130 15 O 4.632858 3.630531 3.630530 4.632858 4.963964 16 C 3.937902 2.853209 3.789283 4.366524 4.082644 17 O 4.612947 3.361826 4.848196 5.316487 4.686609 18 C 4.366524 3.789284 2.853207 3.937902 4.694291 19 O 5.316487 4.848197 3.361825 4.612947 5.700898 20 C 2.804477 2.228860 2.963924 3.170201 2.796035 21 H 2.777593 2.498144 3.678142 3.447765 2.362319 22 C 3.170201 2.963925 2.228859 2.804477 3.333671 23 H 3.447765 3.678143 2.498143 2.777594 3.445702 6 7 8 9 10 6 H 0.000000 7 H 2.903674 0.000000 8 H 2.286838 1.748902 0.000000 9 H 4.222596 2.512758 2.585815 0.000000 10 H 2.585815 4.214574 4.222596 4.873049 0.000000 11 C 3.455081 3.398646 2.956816 2.144449 3.377357 12 H 4.487717 4.301131 3.802560 2.467221 4.265095 13 C 2.956817 3.851363 3.455080 3.377357 2.144449 14 H 3.802561 4.933074 4.487717 4.265096 2.467220 15 O 5.567628 4.963965 5.567628 4.039183 4.039183 16 C 4.858147 4.694291 5.369083 4.477275 2.985131 17 O 5.405276 5.700899 6.282709 5.608864 3.099345 18 C 5.369083 4.082645 4.858147 2.985131 4.477275 19 O 6.282709 4.686610 5.405276 3.099345 5.608864 20 C 3.844333 3.333672 4.241074 3.708827 2.630560 21 H 3.758519 3.445703 4.500140 4.458589 2.612974 22 C 4.241073 2.796036 3.844333 2.630559 3.708827 23 H 4.500139 2.362320 3.758519 2.612975 4.458590 11 12 13 14 15 11 C 0.000000 12 H 1.086747 0.000000 13 C 1.397047 2.156631 0.000000 14 H 2.156631 2.483837 1.086747 0.000000 15 O 3.267236 3.374664 3.267236 3.374664 0.000000 16 C 3.481161 3.944863 2.987676 3.144255 1.400177 17 O 4.355959 4.778347 3.565004 3.419608 2.274895 18 C 2.987676 3.144255 3.481161 3.944863 1.400177 19 O 3.565004 3.419608 4.355959 4.778347 2.274895 20 C 3.150764 3.918945 2.822701 3.445865 2.323856 21 H 3.995752 4.870475 3.496334 4.131478 3.308260 22 C 2.822701 3.445865 3.150764 3.918945 2.323856 23 H 3.496335 4.131479 3.995753 4.870475 3.308261 16 17 18 19 20 16 C 0.000000 17 O 1.201699 0.000000 18 C 2.285014 3.419259 0.000000 19 O 3.419259 4.484546 1.201699 0.000000 20 C 1.480574 2.440944 2.323220 3.499829 0.000000 21 H 2.224634 2.823534 3.326996 4.470259 1.082521 22 C 2.323220 3.499829 1.480574 2.440944 1.402727 23 H 3.326996 4.470259 2.224634 2.823535 2.220078 21 22 23 21 H 0.000000 22 C 2.220078 0.000000 23 H 2.678279 1.082521 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): 1.2270149 0.8509248 0.6482605 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 814.2180738040 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.010990 0.000000 -0.000380 Rot= 1.000000 0.000000 0.000507 0.000000 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.683699559 A.U. after 18 cycles NFock= 18 Conv=0.61D-09 -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=274643706. 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= 1.58D-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= 9.65D-03 1.93D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.57D-05 1.56D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-07 7.01D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.62D-10 2.51D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.93D-13 7.64D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.60D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 0.000047152 0.000001626 -0.000029672 2 6 0.002712248 0.000874381 -0.002539916 3 6 0.002712120 -0.000874698 -0.002539548 4 6 0.000047025 -0.000001587 -0.000029566 5 1 -0.000090427 0.000004331 -0.000000407 6 1 0.000095598 -0.000008212 0.000105435 7 1 -0.000090422 -0.000004327 -0.000000455 8 1 0.000095813 0.000008156 0.000105372 9 1 0.000093207 -0.000059290 -0.000087972 10 1 0.000093118 0.000059373 -0.000087989 11 6 0.000147023 -0.000612026 0.000330831 12 1 -0.000236602 -0.000009768 0.000061074 13 6 0.000147011 0.000612268 0.000331181 14 1 -0.000236603 0.000009774 0.000061081 15 8 -0.000086647 0.000000027 -0.000462226 16 6 -0.000284852 -0.000125839 0.000174640 17 8 0.000112117 0.000064487 -0.000150630 18 6 -0.000284768 0.000125865 0.000174650 19 8 0.000112099 -0.000064508 -0.000150636 20 6 -0.002761586 -0.001329246 0.002270595 21 1 0.000209558 0.000230066 0.000096799 22 6 -0.002761803 0.001329172 0.002270452 23 1 0.000209623 -0.000230025 0.000096905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761803 RMS 0.000934383 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 = 0.000002232 at pt 47 Maximum DWI gradient std dev = 0.046251673 at pt 41 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27490 NET REACTION COORDINATE UP TO THIS POINT = 0.27490 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477497 -0.778720 -0.592824 2 6 0 -1.362136 -1.355647 0.259321 3 6 0 -1.362135 1.355646 0.259321 4 6 0 -2.477497 0.778720 -0.592824 5 1 0 -2.418503 -1.174204 -1.612291 6 1 0 -3.427965 -1.144789 -0.183248 7 1 0 -2.418504 1.174204 -1.612291 8 1 0 -3.427964 1.144789 -0.183247 9 1 0 -1.223291 2.433169 0.205447 10 1 0 -1.223291 -2.433170 0.205447 11 6 0 -1.012830 0.695275 1.450441 12 1 0 -0.532317 1.242774 2.256919 13 6 0 -1.012830 -0.695275 1.450441 14 1 0 -0.532318 -1.242774 2.256919 15 8 0 1.987688 0.000000 0.361523 16 6 0 1.423662 -1.143177 -0.217830 17 8 0 1.856770 -2.242152 0.002370 18 6 0 1.423662 1.143177 -0.217830 19 8 0 1.856770 2.242152 0.002370 20 6 0 0.272683 -0.706421 -1.042968 21 1 0 -0.059885 -1.334526 -1.860326 22 6 0 0.272683 0.706421 -1.042968 23 1 0 -0.059885 1.334526 -1.860327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517573 0.000000 3 C 2.554546 2.711293 0.000000 4 C 1.557440 2.554546 1.517573 0.000000 5 H 1.095080 2.156796 3.319486 2.203793 0.000000 6 H 1.097792 2.123200 3.273484 2.184268 1.749869 7 H 2.203793 3.319486 2.156796 1.095080 2.348408 8 H 2.184268 3.273483 2.123200 1.097792 2.904980 9 H 3.539280 3.791742 1.087767 2.224292 4.212582 10 H 2.224292 1.087767 3.791742 3.539280 2.513503 11 C 2.914248 2.397302 1.406013 2.515382 3.853725 12 H 3.998900 3.380944 2.166041 3.481395 4.936625 13 C 2.515382 1.406012 2.397302 2.914248 3.403765 14 H 3.481395 2.166041 3.380944 3.998900 4.305019 15 O 4.631961 3.615182 3.615181 4.631961 4.968824 16 C 3.936051 2.834340 3.772593 4.365015 4.087508 17 O 4.613216 3.348622 4.834410 5.316558 4.693144 18 C 4.365015 3.772593 2.834340 3.936051 4.698618 19 O 5.316558 4.834411 3.348621 4.613216 5.705837 20 C 2.787714 2.188626 2.936104 3.157810 2.790239 21 H 2.785737 2.487812 3.664122 3.452132 2.377037 22 C 3.157810 2.936105 2.188625 2.787714 3.332171 23 H 3.452133 3.664122 2.487811 2.785737 3.452293 6 7 8 9 10 6 H 0.000000 7 H 2.904979 0.000000 8 H 2.289578 1.749869 0.000000 9 H 4.220599 2.513503 2.582943 0.000000 10 H 2.582943 4.212582 4.220599 4.866339 0.000000 11 C 3.447847 3.403765 2.950233 2.148158 3.373643 12 H 4.476566 4.305019 3.787979 2.470430 4.265975 13 C 2.950233 3.853725 3.447846 3.373643 2.148158 14 H 3.787979 4.936625 4.476565 4.265975 2.470430 15 O 5.562069 4.968825 5.562068 4.031756 4.031757 16 C 4.851750 4.698618 5.364165 4.469427 2.974829 17 O 5.400655 5.705837 6.279668 5.602378 3.092653 18 C 5.364165 4.087508 4.851750 2.974828 4.469427 19 O 6.279669 4.693144 5.400655 3.092653 5.602379 20 C 3.824406 3.332171 4.226215 3.695065 2.603487 21 H 3.767300 3.452293 4.505947 4.451568 2.613035 22 C 4.226215 2.790239 3.824405 2.603486 3.695066 23 H 4.505947 2.377037 3.767300 2.613034 4.451569 11 12 13 14 15 11 C 0.000000 12 H 1.086763 0.000000 13 C 1.390549 2.153446 0.000000 14 H 2.153446 2.485547 1.086763 0.000000 15 O 3.266842 3.389313 3.266842 3.389313 0.000000 16 C 3.478437 3.955123 2.986677 3.155972 1.400224 17 O 4.354307 4.789096 3.567120 3.433583 2.274505 18 C 2.986676 3.155972 3.478437 3.955123 1.400224 19 O 3.567119 3.433582 4.354307 4.789096 2.274505 20 C 3.135982 3.916203 2.805309 3.438744 2.326557 21 H 3.998672 4.880305 3.503987 4.145277 3.303049 22 C 2.805308 3.438743 3.135982 3.916203 2.326557 23 H 3.503987 4.145277 3.998672 4.880305 3.303049 16 17 18 19 20 16 C 0.000000 17 O 1.201589 0.000000 18 C 2.286353 3.420017 0.000000 19 O 3.420017 4.484303 1.201589 0.000000 20 C 1.482013 2.441420 2.329510 3.506586 0.000000 21 H 2.221559 2.822585 3.322306 4.464956 1.083140 22 C 2.329510 3.506586 1.482013 2.441420 1.412842 23 H 3.322306 4.464955 2.221559 2.822585 2.223542 21 22 23 21 H 0.000000 22 C 2.223543 0.000000 23 H 2.669052 1.083140 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): 1.2298374 0.8537485 0.6496014 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 814.9824379419 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000006 0.000000 0.000062 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.684686343 A.U. after 15 cycles NFock= 15 Conv=0.36D-09 -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=274643706. 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= 1.58D-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= 9.20D-03 2.15D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.40D-05 1.49D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-07 6.62D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.77D-10 2.32D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.15D-13 7.95D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.83D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.000094309 0.000035442 -0.000100925 2 6 0.005912182 0.001946038 -0.005430043 3 6 0.005912165 -0.001946045 -0.005430017 4 6 0.000094312 -0.000035443 -0.000100931 5 1 -0.000208912 0.000014569 -0.000017184 6 1 0.000180588 -0.000036517 0.000255472 7 1 -0.000208908 -0.000014569 -0.000017185 8 1 0.000180587 0.000036518 0.000255470 9 1 0.000208153 -0.000131057 -0.000202598 10 1 0.000208153 0.000131062 -0.000202599 11 6 0.000283946 -0.001256326 0.000594909 12 1 -0.000494438 0.000003914 0.000176972 13 6 0.000283934 0.001256336 0.000594920 14 1 -0.000494442 -0.000003912 0.000176972 15 8 -0.000123967 -0.000000002 -0.001036006 16 6 -0.000647193 -0.000275341 0.000360401 17 8 0.000282028 0.000110282 -0.000278224 18 6 -0.000647197 0.000275337 0.000360404 19 8 0.000282024 -0.000110284 -0.000278231 20 6 -0.005919837 -0.002463393 0.005126053 21 1 0.000371177 0.000333556 0.000033156 22 6 -0.005919837 0.002463385 0.005126068 23 1 0.000371174 -0.000333549 0.000033151 ------------------------------------------------------------------- Cartesian Forces: Max 0.005919837 RMS 0.002012695 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 = 0.000002338 at pt 46 Maximum DWI gradient std dev = 0.024218081 at pt 11 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27482 NET REACTION COORDINATE UP TO THIS POINT = 0.54972 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477273 -0.778582 -0.593111 2 6 0 -1.347613 -1.350798 0.246069 3 6 0 -1.347612 1.350798 0.246069 4 6 0 -2.477273 0.778582 -0.593111 5 1 0 -2.424680 -1.173677 -1.613071 6 1 0 -3.423396 -1.146205 -0.175350 7 1 0 -2.424680 1.173676 -1.613071 8 1 0 -3.423396 1.146205 -0.175350 9 1 0 -1.217319 2.429937 0.199439 10 1 0 -1.217320 -2.429937 0.199440 11 6 0 -1.012195 0.692079 1.451711 12 1 0 -0.546000 1.243838 2.263672 13 6 0 -1.012195 -0.692079 1.451711 14 1 0 -0.546001 -1.243838 2.263673 15 8 0 1.987512 0.000000 0.359608 16 6 0 1.422031 -1.143817 -0.217026 17 8 0 1.857327 -2.242003 0.001916 18 6 0 1.422031 1.143817 -0.217026 19 8 0 1.857327 2.242003 0.001916 20 6 0 0.258355 -0.711774 -1.029894 21 1 0 -0.051141 -1.329424 -1.864958 22 6 0 0.258354 0.711774 -1.029894 23 1 0 -0.051141 1.329424 -1.864958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519141 0.000000 3 C 2.552374 2.701597 0.000000 4 C 1.557163 2.552374 1.519141 0.000000 5 H 1.095073 2.155887 3.315034 2.203270 0.000000 6 H 1.097642 2.127987 3.274370 2.185057 1.750780 7 H 2.203270 3.315034 2.155887 1.095073 2.347353 8 H 2.185057 3.274369 2.127987 1.097642 2.906256 9 H 3.536978 3.783268 1.087976 2.223195 4.210576 10 H 2.223195 1.087976 3.783267 3.536978 2.514181 11 C 2.913862 2.395709 1.414210 2.516989 3.856040 12 H 3.997650 3.383111 2.173648 3.479582 4.939935 13 C 2.516989 1.414210 2.395709 2.913862 3.408803 14 H 3.479582 2.173648 3.383111 3.997650 4.308539 15 O 4.631217 3.600084 3.600084 4.631217 4.973572 16 C 3.934388 2.815710 3.756126 4.363671 4.092312 17 O 4.613504 3.335491 4.820733 5.316649 4.699478 18 C 4.363671 3.756126 2.815709 3.934388 4.702861 19 O 5.316649 4.820734 3.335490 4.613504 5.710573 20 C 2.771083 2.148387 2.908851 3.145727 2.784263 21 H 2.794126 2.477444 3.649776 3.456501 2.391943 22 C 3.145727 2.908852 2.148386 2.771083 3.330720 23 H 3.456501 3.649776 2.477444 2.794126 3.458706 6 7 8 9 10 6 H 0.000000 7 H 2.906256 0.000000 8 H 2.292410 1.750780 0.000000 9 H 4.218535 2.514181 2.579769 0.000000 10 H 2.579769 4.210576 4.218534 4.859875 0.000000 11 C 3.441004 3.408803 2.944053 2.151839 3.370051 12 H 4.465484 4.308539 3.773296 2.473573 4.267125 13 C 2.944053 3.856040 3.441003 3.370051 2.151839 14 H 3.773297 4.939935 4.465483 4.267125 2.473573 15 O 5.556788 4.973573 5.556788 4.025071 4.025071 16 C 4.845606 4.702861 5.359486 4.462211 2.965421 17 O 5.396132 5.710573 6.276736 5.596382 3.086712 18 C 5.359486 4.092312 4.845606 2.965420 4.462212 19 O 6.276736 4.699478 5.396131 3.086711 5.596383 20 C 3.804505 3.330720 4.211605 3.682285 2.577006 21 H 3.776300 3.458706 4.511720 4.444604 2.613970 22 C 4.211605 2.784264 3.804505 2.577005 3.682286 23 H 4.511720 2.391943 3.776300 2.613969 4.444605 11 12 13 14 15 11 C 0.000000 12 H 1.086765 0.000000 13 C 1.384157 2.150440 0.000000 14 H 2.150440 2.487675 1.086765 0.000000 15 O 3.266482 3.404597 3.266482 3.404598 0.000000 16 C 3.475723 3.965843 2.985667 3.168126 1.400212 17 O 4.352574 4.800272 3.569080 3.447878 2.274086 18 C 2.985666 3.168125 3.475723 3.965843 1.400212 19 O 3.569079 3.447877 4.352574 4.800272 2.274086 20 C 3.121452 3.913948 2.788019 3.431860 2.329662 21 H 4.001298 4.890006 3.511428 4.159063 3.297298 22 C 2.788018 3.431860 3.121452 3.913948 2.329662 23 H 3.511428 4.159063 4.001299 4.890006 3.297298 16 17 18 19 20 16 C 0.000000 17 O 1.201429 0.000000 18 C 2.287634 3.420701 0.000000 19 O 3.420701 4.484006 1.201429 0.000000 20 C 1.483764 2.441915 2.336261 3.513709 0.000000 21 H 2.218189 2.821396 3.317052 4.458987 1.083795 22 C 2.336261 3.513709 1.483764 2.441915 1.423549 23 H 3.317052 4.458987 2.218189 2.821396 2.227018 21 22 23 21 H 0.000000 22 C 2.227018 0.000000 23 H 2.658848 1.083795 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): 1.2325847 0.8564971 0.6508932 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 815.7253045499 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000013 0.000000 0.000072 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.686442933 A.U. after 15 cycles NFock= 15 Conv=0.37D-09 -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=274643706. 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= 1.58D-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= 8.79D-03 2.35D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.25D-05 1.42D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-07 6.20D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-10 2.29D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-13 8.32D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.97D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115191 0.000071831 -0.000145508 2 6 0.009392970 0.003097232 -0.008634764 3 6 0.009392957 -0.003097230 -0.008634754 4 6 0.000115195 -0.000071830 -0.000145512 5 1 -0.000332525 0.000028583 -0.000032948 6 1 0.000270069 -0.000071340 0.000409067 7 1 -0.000332522 -0.000028583 -0.000032949 8 1 0.000270068 0.000071341 0.000409064 9 1 0.000303202 -0.000197085 -0.000312768 10 1 0.000303204 0.000197085 -0.000312769 11 6 0.000488145 -0.001932444 0.000865283 12 1 -0.000797245 0.000031324 0.000311222 13 6 0.000488138 0.001932448 0.000865284 14 1 -0.000797247 -0.000031324 0.000311222 15 8 -0.000103268 -0.000000002 -0.001691939 16 6 -0.000999877 -0.000413411 0.000577311 17 8 0.000448164 0.000167400 -0.000395342 18 6 -0.000999880 0.000413407 0.000577314 19 8 0.000448160 -0.000167402 -0.000395347 20 6 -0.009382936 -0.003785227 0.008246180 21 1 0.000546489 0.000445539 -0.000041767 22 6 -0.009382939 0.003785227 0.008246186 23 1 0.000546489 -0.000445538 -0.000041766 ------------------------------------------------------------------- Cartesian Forces: Max 0.009392970 RMS 0.003197155 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 = 0.000001486 at pt 46 Maximum DWI gradient std dev = 0.012447839 at pt 15 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 0.82456 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477094 -0.778447 -0.593336 2 6 0 -1.333147 -1.346013 0.232755 3 6 0 -1.333146 1.346013 0.232754 4 6 0 -2.477094 0.778447 -0.593336 5 1 0 -2.430761 -1.173106 -1.613789 6 1 0 -3.418859 -1.147702 -0.167671 7 1 0 -2.430761 1.173106 -1.613789 8 1 0 -3.418858 1.147702 -0.167670 9 1 0 -1.211937 2.426775 0.193713 10 1 0 -1.211938 -2.426775 0.193714 11 6 0 -1.011450 0.689004 1.452936 12 1 0 -0.560264 1.245119 2.270382 13 6 0 -1.011451 -0.689004 1.452936 14 1 0 -0.560265 -1.245119 2.270383 15 8 0 1.987448 0.000000 0.357632 16 6 0 1.420481 -1.144422 -0.216155 17 8 0 1.857852 -2.241825 0.001489 18 6 0 1.420481 1.144422 -0.216155 19 8 0 1.857852 2.241825 0.001489 20 6 0 0.243996 -0.717314 -1.016885 21 1 0 -0.042336 -1.323883 -1.869089 22 6 0 0.243995 0.717314 -1.016884 23 1 0 -0.042336 1.323883 -1.869089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520912 0.000000 3 C 2.550367 2.692026 0.000000 4 C 1.556893 2.550367 1.520912 0.000000 5 H 1.095092 2.155081 3.310655 2.202732 0.000000 6 H 1.097479 2.133040 3.275538 2.185900 1.751639 7 H 2.202732 3.310656 2.155081 1.095092 2.346212 8 H 2.185900 3.275537 2.133040 1.097479 2.907532 9 H 3.534617 3.774937 1.088238 2.221948 4.208531 10 H 2.221948 1.088238 3.774937 3.534617 2.514812 11 C 2.913547 2.394499 1.422671 2.518599 3.858328 12 H 3.996241 3.385741 2.181618 3.477485 4.943011 13 C 2.518599 1.422670 2.394499 2.913546 3.413736 14 H 3.477485 2.181618 3.385741 3.996241 4.311697 15 O 4.630600 3.585205 3.585205 4.630600 4.978278 16 C 3.932848 2.797253 3.739819 4.362428 4.097104 17 O 4.613789 3.322414 4.807134 5.316730 4.705686 18 C 4.362428 3.739820 2.797253 3.932848 4.707056 19 O 5.316730 4.807134 3.322414 4.613789 5.715162 20 C 2.754535 2.108136 2.882064 3.133851 2.778194 21 H 2.802338 2.466664 3.634870 3.460547 2.406758 22 C 3.133851 2.882064 2.108135 2.754534 3.329310 23 H 3.460547 3.634871 2.466663 2.802338 3.464781 6 7 8 9 10 6 H 0.000000 7 H 2.907532 0.000000 8 H 2.295403 1.751639 0.000000 9 H 4.216395 2.514812 2.576262 0.000000 10 H 2.576262 4.208532 4.216394 4.853550 0.000000 11 C 3.434453 3.413736 2.938091 2.155385 3.366589 12 H 4.454352 4.311697 3.758344 2.476600 4.268494 13 C 2.938092 3.858328 3.434453 3.366589 2.155385 14 H 3.758345 4.943011 4.454352 4.268494 2.476600 15 O 5.551695 4.978278 5.551694 4.018977 4.018977 16 C 4.839584 4.707056 5.354940 4.455453 2.956696 17 O 5.391604 5.715162 6.273849 5.590741 3.081358 18 C 5.354941 4.097105 4.839583 2.956696 4.455454 19 O 6.273849 4.705686 5.391604 3.081357 5.590741 20 C 3.784561 3.329310 4.197136 3.670229 2.550990 21 H 3.785072 3.464781 4.517130 4.437404 2.615243 22 C 4.197136 2.778194 3.784560 2.550989 3.670230 23 H 4.517130 2.406759 3.785072 2.615242 4.437405 11 12 13 14 15 11 C 0.000000 12 H 1.086762 0.000000 13 C 1.378009 2.147701 0.000000 14 H 2.147701 2.490237 1.086762 0.000000 15 O 3.266161 3.420493 3.266161 3.420493 0.000000 16 C 3.472982 3.976949 2.984554 3.180624 1.400137 17 O 4.350788 4.811854 3.570833 3.462455 2.273634 18 C 2.984553 3.180623 3.472982 3.976950 1.400137 19 O 3.570832 3.462454 4.350788 4.811854 2.273634 20 C 3.107071 3.912046 2.770733 3.425133 2.333123 21 H 4.003342 4.899311 3.518253 4.172491 3.291045 22 C 2.770732 3.425133 3.107071 3.912046 2.333123 23 H 3.518253 4.172491 4.003342 4.899311 3.291045 16 17 18 19 20 16 C 0.000000 17 O 1.201231 0.000000 18 C 2.288843 3.421305 0.000000 19 O 3.421305 4.483650 1.201231 0.000000 20 C 1.485835 2.442489 2.343362 3.521097 0.000000 21 H 2.214549 2.819999 3.311276 4.452421 1.084511 22 C 2.343362 3.521097 1.485835 2.442489 1.434628 23 H 3.311276 4.452421 2.214549 2.819999 2.230409 21 22 23 21 H 0.000000 22 C 2.230409 0.000000 23 H 2.647766 1.084511 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): 1.2352927 0.8591950 0.6521462 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 816.4591343793 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.53D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000034 0.000000 0.000084 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.689018379 A.U. after 14 cycles NFock= 14 Conv=0.80D-09 -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=274643706. 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= 1.57D-01 1.17D-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= 8.42D-03 2.50D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-05 1.34D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-07 6.61D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-10 2.27D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-13 8.56D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.97D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142414 0.000106489 -0.000168220 2 6 0.012969396 0.004252729 -0.011964892 3 6 0.012969386 -0.004252730 -0.011964886 4 6 0.000142418 -0.000106488 -0.000168224 5 1 -0.000457231 0.000044133 -0.000046368 6 1 0.000365543 -0.000110165 0.000561347 7 1 -0.000457228 -0.000044133 -0.000046368 8 1 0.000365542 0.000110166 0.000561345 9 1 0.000385522 -0.000263355 -0.000420329 10 1 0.000385524 0.000263355 -0.000420330 11 6 0.000749503 -0.002550975 0.001096343 12 1 -0.001132618 0.000070056 0.000445154 13 6 0.000749499 0.002550978 0.001096342 14 1 -0.001132619 -0.000070055 0.000445154 15 8 -0.000006624 -0.000000002 -0.002421030 16 6 -0.001350205 -0.000533304 0.000854847 17 8 0.000596709 0.000251728 -0.000514655 18 6 -0.001350207 0.000533301 0.000854850 19 8 0.000596705 -0.000251730 -0.000514659 20 6 -0.012980356 -0.005206629 0.011463630 21 1 0.000714644 0.000573096 -0.000096343 22 6 -0.012980360 0.005206631 0.011463634 23 1 0.000714644 -0.000573096 -0.000096342 ------------------------------------------------------------------- Cartesian Forces: Max 0.012980360 RMS 0.004422113 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 = 0.000000459 at pt 48 Maximum DWI gradient std dev = 0.008173797 at pt 12 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 1.09941 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476919 -0.778314 -0.593517 2 6 0 -1.318716 -1.341282 0.219413 3 6 0 -1.318716 1.341282 0.219413 4 6 0 -2.476919 0.778314 -0.593517 5 1 0 -2.436793 -1.172501 -1.614460 6 1 0 -3.414264 -1.149291 -0.160126 7 1 0 -2.436793 1.172501 -1.614460 8 1 0 -3.414264 1.149291 -0.160126 9 1 0 -1.206961 2.423631 0.188153 10 1 0 -1.206962 -2.423631 0.188154 11 6 0 -1.010607 0.686110 1.454057 12 1 0 -0.575101 1.246623 2.276979 13 6 0 -1.010607 -0.686110 1.454058 14 1 0 -0.575101 -1.246623 2.276979 15 8 0 1.987500 0.000000 0.355578 16 6 0 1.418968 -1.144985 -0.215184 17 8 0 1.858345 -2.241612 0.001072 18 6 0 1.418968 1.144985 -0.215184 19 8 0 1.858345 2.241612 0.001072 20 6 0 0.229593 -0.722950 -1.003907 21 1 0 -0.033739 -1.317944 -1.872525 22 6 0 0.229593 0.722950 -1.003907 23 1 0 -0.033739 1.317944 -1.872525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522899 0.000000 3 C 2.548524 2.682565 0.000000 4 C 1.556627 2.548524 1.522899 0.000000 5 H 1.095135 2.154455 3.306402 2.202184 0.000000 6 H 1.097300 2.138278 3.276939 2.186802 1.752449 7 H 2.202184 3.306402 2.154455 1.095135 2.345002 8 H 2.186802 3.276938 2.138278 1.097300 2.908824 9 H 3.532173 3.766701 1.088552 2.220556 4.206431 10 H 2.220556 1.088552 3.766701 3.532173 2.515398 11 C 2.913274 2.393657 1.431268 2.520145 3.860601 12 H 3.994624 3.388775 2.189863 3.475049 4.945842 13 C 2.520145 1.431268 2.393657 2.913274 3.418535 14 H 3.475049 2.189863 3.388775 3.994624 4.314474 15 O 4.630074 3.570524 3.570524 4.630074 4.982988 16 C 3.931351 2.778907 3.723616 4.361210 4.101905 17 O 4.614032 3.309378 4.793592 5.316766 4.711810 18 C 4.361210 3.723616 2.778906 3.931351 4.711221 19 O 5.316766 4.793592 3.309378 4.614032 5.719644 20 C 2.738009 2.067875 2.855665 3.122085 2.772090 21 H 2.810016 2.455181 3.619234 3.463998 2.421243 22 C 3.122085 2.855666 2.067874 2.738008 3.327931 23 H 3.463998 3.619234 2.455181 2.810016 3.470386 6 7 8 9 10 6 H 0.000000 7 H 2.908823 0.000000 8 H 2.298581 1.752449 0.000000 9 H 4.214173 2.515398 2.572436 0.000000 10 H 2.572436 4.206431 4.214172 4.847262 0.000000 11 C 3.428097 3.418535 2.932182 2.158714 3.363265 12 H 4.443054 4.314474 3.742966 2.479473 4.270035 13 C 2.932182 3.860601 3.428097 3.363265 2.158714 14 H 3.742967 4.945842 4.443054 4.270035 2.479473 15 O 5.546699 4.982989 5.546699 4.013303 4.013303 16 C 4.833548 4.711222 5.350408 4.448956 2.948411 17 O 5.386981 5.719644 6.270934 5.585302 3.076400 18 C 5.350408 4.101905 4.833548 2.948410 4.448956 19 O 6.270934 4.711810 5.386980 3.076399 5.585302 20 C 3.764496 3.327931 4.182696 3.658642 2.525275 21 H 3.793244 3.470386 4.521892 4.429698 2.616369 22 C 4.182696 2.772091 3.764495 2.525274 3.658643 23 H 4.521892 2.421244 3.793244 2.616369 4.429699 11 12 13 14 15 11 C 0.000000 12 H 1.086757 0.000000 13 C 1.372219 2.145302 0.000000 14 H 2.145302 2.493246 1.086757 0.000000 15 O 3.265892 3.436971 3.265892 3.436972 0.000000 16 C 3.470175 3.988355 2.983249 3.193356 1.399996 17 O 4.348978 4.823815 3.572344 3.477271 2.273144 18 C 2.983249 3.193355 3.470175 3.988356 1.399996 19 O 3.572344 3.477271 4.348978 4.823815 2.273144 20 C 3.092755 3.910365 2.753369 3.418476 2.336898 21 H 4.004579 4.907999 3.524150 4.185276 3.284330 22 C 2.753369 3.418475 3.092755 3.910366 2.336898 23 H 3.524150 4.185276 4.004579 4.907999 3.284330 16 17 18 19 20 16 C 0.000000 17 O 1.201004 0.000000 18 C 2.289971 3.421822 0.000000 19 O 3.421822 4.483225 1.201004 0.000000 20 C 1.488224 2.443185 2.350719 3.528661 0.000000 21 H 2.210667 2.818423 3.305020 4.445311 1.085292 22 C 2.350719 3.528661 1.488224 2.443185 1.445900 23 H 3.305020 4.445311 2.210667 2.818423 2.233627 21 22 23 21 H 0.000000 22 C 2.233627 0.000000 23 H 2.635888 1.085292 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): 1.2379921 0.8618672 0.6533712 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 817.1957368843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000055 0.000000 0.000098 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.692416450 A.U. after 14 cycles NFock= 14 Conv=0.66D-09 -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=274643706. 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= 1.57D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.09D-03 2.58D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.97D-05 1.25D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-07 7.19D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.78D-10 2.16D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.13D-13 8.47D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000205893 0.000139948 -0.000179470 2 6 0.016455766 0.005355041 -0.015205623 3 6 0.016455757 -0.005355043 -0.015205618 4 6 0.000205898 -0.000139946 -0.000179475 5 1 -0.000579417 0.000059750 -0.000057759 6 1 0.000467685 -0.000152036 0.000709433 7 1 -0.000579415 -0.000059751 -0.000057760 8 1 0.000467685 0.000152037 0.000709431 9 1 0.000461929 -0.000329593 -0.000526246 10 1 0.000461931 0.000329593 -0.000526247 11 6 0.001046445 -0.003031682 0.001226304 12 1 -0.001483300 0.000118465 0.000565863 13 6 0.001046443 0.003031685 0.001226304 14 1 -0.001483300 -0.000118464 0.000565863 15 8 0.000171807 -0.000000002 -0.003208338 16 6 -0.001713102 -0.000624859 0.001205503 17 8 0.000721174 0.000365549 -0.000642570 18 6 -0.001713105 0.000624857 0.001205506 19 8 0.000721171 -0.000365551 -0.000642572 20 6 -0.016518218 -0.006581200 0.014620094 21 1 0.000849247 0.000709732 -0.000111361 22 6 -0.016518221 0.006581202 0.014620098 23 1 0.000849247 -0.000709732 -0.000111359 ------------------------------------------------------------------- Cartesian Forces: Max 0.016518221 RMS 0.005618137 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 = 0.000001351 at pt 13 Maximum DWI gradient std dev = 0.006019603 at pt 16 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 1.37426 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476704 -0.778181 -0.593667 2 6 0 -1.304301 -1.336598 0.206079 3 6 0 -1.304301 1.336598 0.206079 4 6 0 -2.476704 0.778181 -0.593667 5 1 0 -2.442819 -1.171872 -1.615100 6 1 0 -3.409524 -1.150979 -0.152636 7 1 0 -2.442820 1.171872 -1.615100 8 1 0 -3.409524 1.150979 -0.152636 9 1 0 -1.202208 2.420459 0.182648 10 1 0 -1.202209 -2.420459 0.182649 11 6 0 -1.009677 0.683439 1.455021 12 1 0 -0.590503 1.248353 2.283390 13 6 0 -1.009677 -0.683439 1.455021 14 1 0 -0.590503 -1.248352 2.283390 15 8 0 1.987672 0.000000 0.353425 16 6 0 1.417446 -1.145505 -0.214083 17 8 0 1.858809 -2.241360 0.000652 18 6 0 1.417446 1.145505 -0.214083 19 8 0 1.858809 2.241360 0.000652 20 6 0 0.215142 -0.728596 -0.990927 21 1 0 -0.025614 -1.311656 -1.875101 22 6 0 0.215141 0.728596 -0.990927 23 1 0 -0.025613 1.311656 -1.875101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525108 0.000000 3 C 2.546843 2.673196 0.000000 4 C 1.556361 2.546843 1.525108 0.000000 5 H 1.095201 2.154078 3.302323 2.201630 0.000000 6 H 1.097105 2.143617 3.278518 2.187765 1.753212 7 H 2.201630 3.302323 2.154078 1.095201 2.343743 8 H 2.187765 3.278517 2.143617 1.097105 2.910146 9 H 3.529632 3.758517 1.088911 2.219027 4.204266 10 H 2.219027 1.088911 3.758517 3.529632 2.515946 11 C 2.913009 2.393159 1.439888 2.521561 3.862864 12 H 3.992749 3.392152 2.198298 3.472214 4.948412 13 C 2.521561 1.439888 2.393159 2.913009 3.423172 14 H 3.472214 2.198298 3.392152 3.992749 4.316844 15 O 4.629601 3.556022 3.556022 4.629601 4.987748 16 C 3.929811 2.760609 3.707462 4.359937 4.106725 17 O 4.614194 3.296371 4.780089 5.316721 4.717888 18 C 4.359938 3.707463 2.760608 3.929811 4.715372 19 O 5.316721 4.780089 3.296371 4.614194 5.724056 20 C 2.721453 2.027609 2.829585 3.110341 2.766015 21 H 2.816827 2.442739 3.602721 3.466603 2.435164 22 C 3.110341 2.829586 2.027608 2.721453 3.326578 23 H 3.466603 3.602722 2.442739 2.816827 3.475398 6 7 8 9 10 6 H 0.000000 7 H 2.910146 0.000000 8 H 2.301957 1.753212 0.000000 9 H 4.211867 2.515946 2.568314 0.000000 10 H 2.568314 4.204266 4.211867 4.840918 0.000000 11 C 3.421830 3.423172 2.926161 2.161768 3.360087 12 H 4.431466 4.316844 3.727007 2.482163 4.271706 13 C 2.926162 3.862864 3.421829 3.360087 2.161768 14 H 3.727008 4.948412 4.431466 4.271706 2.482163 15 O 5.541712 4.987748 5.541712 4.007883 4.007883 16 C 4.827364 4.715372 5.345769 4.442531 2.940323 17 O 5.382171 5.724056 6.267918 5.579920 3.071650 18 C 5.345769 4.106725 4.827364 2.940322 4.442532 19 O 6.267918 4.717888 5.382171 3.071649 5.579921 20 C 3.744241 3.326579 4.168181 3.647287 2.499713 21 H 3.800467 3.475398 4.525738 4.421243 2.616898 22 C 4.168181 2.766016 3.744240 2.499712 3.647288 23 H 4.525738 2.435165 3.800467 2.616898 4.421243 11 12 13 14 15 11 C 0.000000 12 H 1.086751 0.000000 13 C 1.366878 2.143296 0.000000 14 H 2.143296 2.496705 1.086751 0.000000 15 O 3.265686 3.454003 3.265686 3.454003 0.000000 16 C 3.467257 3.999973 2.981668 3.206215 1.399787 17 O 4.347166 4.836126 3.573587 3.492290 2.272608 18 C 2.981667 3.206214 3.467257 3.999973 1.399787 19 O 3.573586 3.492289 4.347166 4.836126 2.272608 20 C 3.078422 3.908777 2.735851 3.411798 2.340940 21 H 4.004809 4.915871 3.528846 4.197161 3.277207 22 C 2.735851 3.411797 3.078422 3.908777 2.340940 23 H 3.528846 4.197160 4.004809 4.915871 3.277207 16 17 18 19 20 16 C 0.000000 17 O 1.200755 0.000000 18 C 2.291010 3.422246 0.000000 19 O 3.422246 4.482720 1.200755 0.000000 20 C 1.490918 2.444040 2.358236 3.536313 0.000000 21 H 2.206583 2.816709 3.298339 4.437727 1.086133 22 C 2.358236 3.536313 1.490918 2.444040 1.457192 23 H 3.298339 4.437727 2.206583 2.816709 2.236594 21 22 23 21 H 0.000000 22 C 2.236594 0.000000 23 H 2.623311 1.086133 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): 1.2407135 0.8645382 0.6545790 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 817.9468304503 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000077 0.000000 0.000113 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.696595528 A.U. after 14 cycles NFock= 14 Conv=0.52D-09 -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=274643706. 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= 1.56D-01 9.78D-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= 7.80D-03 2.57D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.94D-05 1.16D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-07 7.67D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-10 2.10D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.05D-13 8.05D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.000329541 0.000171826 -0.000188582 2 6 0.019675357 0.006351463 -0.018157414 3 6 0.019675346 -0.006351466 -0.018157408 4 6 0.000329547 -0.000171823 -0.000188586 5 1 -0.000695259 0.000073986 -0.000067171 6 1 0.000576288 -0.000195240 0.000850193 7 1 -0.000695256 -0.000073986 -0.000067171 8 1 0.000576288 0.000195241 0.000850191 9 1 0.000538058 -0.000394680 -0.000630840 10 1 0.000538061 0.000394680 -0.000630841 11 6 0.001355937 -0.003324750 0.001208477 12 1 -0.001831693 0.000173577 0.000662240 13 6 0.001355936 0.003324753 0.001208477 14 1 -0.001831693 -0.000173576 0.000662240 15 8 0.000428317 -0.000000002 -0.004035731 16 6 -0.002102598 -0.000682026 0.001631033 17 8 0.000817462 0.000506600 -0.000782867 18 6 -0.002102601 0.000682024 0.001631035 19 8 0.000817459 -0.000506602 -0.000782869 20 6 -0.019805961 -0.007773080 0.017569430 21 1 0.000928713 0.000845687 -0.000076635 22 6 -0.019805962 0.007773082 0.017569431 23 1 0.000928713 -0.000845687 -0.000076633 ------------------------------------------------------------------- Cartesian Forces: Max 0.019805962 RMS 0.006720544 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 = 0.000002225 at pt 18 Maximum DWI gradient std dev = 0.004743470 at pt 16 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 1.64912 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476412 -0.778046 -0.593801 2 6 0 -1.289890 -1.331954 0.192785 3 6 0 -1.289889 1.331954 0.192785 4 6 0 -2.476412 0.778046 -0.593801 5 1 0 -2.448880 -1.171231 -1.615715 6 1 0 -3.404556 -1.152768 -0.145127 7 1 0 -2.448880 1.171231 -1.615715 8 1 0 -3.404555 1.152769 -0.145126 9 1 0 -1.197515 2.417225 0.177100 10 1 0 -1.197516 -2.417225 0.177101 11 6 0 -1.008669 0.681020 1.455777 12 1 0 -0.606472 1.250305 2.289548 13 6 0 -1.008669 -0.681020 1.455778 14 1 0 -0.606472 -1.250305 2.289548 15 8 0 1.987969 0.000000 0.351151 16 6 0 1.415869 -1.145978 -0.212824 17 8 0 1.859247 -2.241064 0.000216 18 6 0 1.415869 1.145978 -0.212824 19 8 0 1.859247 2.241064 0.000216 20 6 0 0.200643 -0.734174 -0.977914 21 1 0 -0.018199 -1.305072 -1.876693 22 6 0 0.200643 0.734174 -0.977914 23 1 0 -0.018199 1.305072 -1.876693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527536 0.000000 3 C 2.545320 2.663909 0.000000 4 C 1.556093 2.545320 1.527536 0.000000 5 H 1.095290 2.154010 3.298464 2.201079 0.000000 6 H 1.096894 2.148977 3.280220 2.188791 1.753934 7 H 2.201079 3.298464 2.154010 1.095290 2.342462 8 H 2.188791 3.280220 2.148977 1.096894 2.911515 9 H 3.526985 3.750350 1.089308 2.217380 4.202037 10 H 2.217380 1.089308 3.750350 3.526985 2.516466 11 C 2.912717 2.392969 1.448430 2.522787 3.865114 12 H 3.990563 3.395812 2.206840 3.468920 4.950695 13 C 2.522787 1.448430 2.392969 2.912716 3.427620 14 H 3.468920 2.206840 3.395812 3.990562 4.318772 15 O 4.629146 3.541686 3.541686 4.629146 4.992591 16 C 3.928151 2.742305 3.691314 4.358539 4.111572 17 O 4.614241 3.283387 4.766613 5.316561 4.723953 18 C 4.358539 3.691314 2.742305 3.928151 4.719517 19 O 5.316561 4.766614 3.283386 4.614241 5.728433 20 C 2.704828 1.987352 2.803767 3.098544 2.760033 21 H 2.822478 2.429128 3.585226 3.468142 2.448312 22 C 3.098544 2.803767 1.987351 2.704827 3.325256 23 H 3.468142 3.585227 2.429127 2.822478 3.479713 6 7 8 9 10 6 H 0.000000 7 H 2.911515 0.000000 8 H 2.305537 1.753934 0.000000 9 H 4.209479 2.516466 2.563924 0.000000 10 H 2.563924 4.202037 4.209478 4.834450 0.000000 11 C 3.415545 3.427620 2.919882 2.164505 3.357052 12 H 4.419466 4.318772 3.710313 2.484646 4.273470 13 C 2.919882 3.865114 3.415545 3.357052 2.164505 14 H 3.710314 4.950695 4.419465 4.273470 2.484646 15 O 5.536650 4.992592 5.536649 4.002571 4.002572 16 C 4.820905 4.719517 5.340909 4.436015 2.932216 17 O 5.377093 5.728433 6.264730 5.574472 3.066940 18 C 5.340909 4.111572 4.820904 2.932215 4.436016 19 O 6.264730 4.723953 5.377093 3.066939 5.574472 20 C 3.723736 3.325256 4.153497 3.635962 2.474180 21 H 3.806433 3.479713 4.528434 4.411842 2.616437 22 C 4.153497 2.760033 3.723736 2.474179 3.635962 23 H 4.528434 2.448313 3.806433 2.616436 4.411843 11 12 13 14 15 11 C 0.000000 12 H 1.086748 0.000000 13 C 1.362041 2.141718 0.000000 14 H 2.141718 2.500611 1.086748 0.000000 15 O 3.265552 3.471566 3.265552 3.471566 0.000000 16 C 3.464180 4.011721 2.979732 3.219102 1.399511 17 O 4.345363 4.848759 3.574541 3.507480 2.272024 18 C 2.979732 3.219101 3.464180 4.011721 1.399511 19 O 3.574540 3.507479 4.345363 4.848759 2.272024 20 C 3.063995 3.907160 2.718109 3.405016 2.345199 21 H 4.003868 4.922762 3.532115 4.207925 3.269742 22 C 2.718109 3.405016 3.063995 3.907160 2.345199 23 H 3.532114 4.207924 4.003868 4.922762 3.269741 16 17 18 19 20 16 C 0.000000 17 O 1.200493 0.000000 18 C 2.291956 3.422575 0.000000 19 O 3.422575 4.482128 1.200493 0.000000 20 C 1.493894 2.445082 2.365820 3.543973 0.000000 21 H 2.202344 2.814902 3.291300 4.429749 1.087024 22 C 2.365820 3.543973 1.493894 2.445082 1.468347 23 H 3.291300 4.429748 2.202344 2.814902 2.239245 21 22 23 21 H 0.000000 22 C 2.239245 0.000000 23 H 2.610145 1.087024 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): 1.2434858 0.8672306 0.6557796 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 818.7234246219 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= 8.76D-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= -0.000100 0.000000 0.000127 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.701474059 A.U. after 14 cycles NFock= 14 Conv=0.27D-09 -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=274643706. 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= 1.56D-01 9.34D-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= 7.55D-03 2.43D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.02D-05 1.10D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.82D-07 7.96D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.96D-10 2.09D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.10D-13 7.26D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-16 1.68D-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 0.000528026 0.000200820 -0.000202019 2 6 0.022473095 0.007196042 -0.020656569 3 6 0.022473080 -0.007196045 -0.020656561 4 6 0.000528032 -0.000200817 -0.000202024 5 1 -0.000801034 0.000085436 -0.000074269 6 1 0.000689773 -0.000237478 0.000980462 7 1 -0.000801032 -0.000085436 -0.000074269 8 1 0.000689774 0.000237479 0.000980459 9 1 0.000617620 -0.000456490 -0.000733318 10 1 0.000617623 0.000456490 -0.000733320 11 6 0.001656909 -0.003416300 0.001019260 12 1 -0.002161505 0.000231587 0.000726167 13 6 0.001656908 0.003416303 0.001019261 14 1 -0.002161506 -0.000231585 0.000726167 15 8 0.000750789 -0.000000002 -0.004883693 16 6 -0.002527727 -0.000703282 0.002123118 17 8 0.000883001 0.000669311 -0.000936580 18 6 -0.002527731 0.000703280 0.002123120 19 8 0.000882999 -0.000669313 -0.000936581 20 6 -0.022673495 -0.008679921 0.020186696 21 1 0.000939946 0.000970943 0.000008899 22 6 -0.022673491 0.008679921 0.020186694 23 1 0.000939946 -0.000970943 0.000008901 ------------------------------------------------------------------- Cartesian Forces: Max 0.022673495 RMS 0.007675146 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 = 0.000002926 at pt 28 Maximum DWI gradient std dev = 0.003903504 at pt 24 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 1.92397 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476007 -0.777911 -0.593930 2 6 0 -1.275479 -1.327349 0.179562 3 6 0 -1.275478 1.327349 0.179561 4 6 0 -2.476007 0.777911 -0.593930 5 1 0 -2.455008 -1.170593 -1.616308 6 1 0 -3.399285 -1.154659 -0.137531 7 1 0 -2.455008 1.170593 -1.616308 8 1 0 -3.399285 1.154659 -0.137531 9 1 0 -1.192738 2.413906 0.171424 10 1 0 -1.192738 -2.413906 0.171425 11 6 0 -1.007593 0.678867 1.456283 12 1 0 -0.623018 1.252476 2.295388 13 6 0 -1.007593 -0.678867 1.456284 14 1 0 -0.623018 -1.252475 2.295388 15 8 0 1.988393 0.000000 0.348732 16 6 0 1.414194 -1.146404 -0.211383 17 8 0 1.859659 -2.240720 -0.000246 18 6 0 1.414194 1.146403 -0.211383 19 8 0 1.859659 2.240720 -0.000247 20 6 0 0.186108 -0.739616 -0.964839 21 1 0 -0.011698 -1.298249 -1.877216 22 6 0 0.186108 0.739616 -0.964839 23 1 0 -0.011698 1.298248 -1.877216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530176 0.000000 3 C 2.543949 2.654698 0.000000 4 C 1.555821 2.543949 1.530177 0.000000 5 H 1.095398 2.154300 3.294867 2.200537 0.000000 6 H 1.096668 2.154280 3.281991 2.189878 1.754621 7 H 2.200537 3.294868 2.154300 1.095398 2.341186 8 H 2.189878 3.281991 2.154280 1.096668 2.912943 9 H 3.524236 3.742178 1.089733 2.215632 4.199755 10 H 2.215632 1.089733 3.742178 3.524236 2.516971 11 C 2.912356 2.393049 1.456815 2.523772 3.867342 12 H 3.988006 3.399694 2.215408 3.465103 4.952657 13 C 2.523772 1.456815 2.393049 2.912356 3.431854 14 H 3.465103 2.215408 3.399694 3.988006 4.320215 15 O 4.628674 3.527511 3.527511 4.628674 4.997548 16 C 3.926295 2.723953 3.675136 4.356947 4.116445 17 O 4.614139 3.270424 4.753161 5.316258 4.730030 18 C 4.356947 3.675137 2.723952 3.926295 4.723665 19 O 5.316258 4.753161 3.270423 4.614138 5.732806 20 C 2.688103 1.947131 2.778170 3.086635 2.754206 21 H 2.826728 2.414192 3.566684 3.468440 2.460515 22 C 3.086635 2.778171 1.947130 2.688103 3.323974 23 H 3.468440 3.566685 2.414191 2.826728 3.483248 6 7 8 9 10 6 H 0.000000 7 H 2.912943 0.000000 8 H 2.309318 1.754621 0.000000 9 H 4.207013 2.516970 2.559298 0.000000 10 H 2.559298 4.199755 4.207013 4.827811 0.000000 11 C 3.409143 3.431854 2.913213 2.166910 3.354159 12 H 4.406932 4.320215 3.692739 2.486910 4.275295 13 C 2.913214 3.867342 3.409142 3.354159 2.166910 14 H 3.692739 4.952657 4.406932 4.275295 2.486910 15 O 5.531435 4.997548 5.531434 3.997245 3.997246 16 C 4.814053 4.723665 5.335721 4.429270 2.923901 17 O 5.371673 5.732806 6.261305 5.568854 3.062123 18 C 5.335721 4.116446 4.814052 2.923901 4.429271 19 O 6.261305 4.730030 5.371673 3.062122 5.568855 20 C 3.702937 3.323975 4.138570 3.624501 2.448583 21 H 3.810888 3.483248 4.529791 4.401348 2.614665 22 C 4.138570 2.754206 3.702937 2.448582 3.624501 23 H 4.529791 2.460515 3.810888 2.614665 4.401349 11 12 13 14 15 11 C 0.000000 12 H 1.086748 0.000000 13 C 1.357734 2.140579 0.000000 14 H 2.140579 2.504951 1.086748 0.000000 15 O 3.265496 3.489646 3.265496 3.489646 0.000000 16 C 3.460892 4.023525 2.977374 3.231932 1.399169 17 O 4.343571 4.861691 3.575193 3.522819 2.271384 18 C 2.977374 3.231931 3.460893 4.023525 1.399169 19 O 3.575192 3.522818 4.343571 4.861691 2.271384 20 C 3.049401 3.905405 2.700083 3.398057 2.349624 21 H 4.001626 4.928542 3.533788 4.217396 3.262002 22 C 2.700082 3.398056 3.049401 3.905405 2.349624 23 H 3.533788 4.217395 4.001626 4.928542 3.262002 16 17 18 19 20 16 C 0.000000 17 O 1.200228 0.000000 18 C 2.292807 3.422809 0.000000 19 O 3.422809 4.481440 1.200228 0.000000 20 C 1.497119 2.446329 2.373385 3.551565 0.000000 21 H 2.198004 2.813049 3.283975 4.421458 1.087947 22 C 2.373385 3.551565 1.497119 2.446329 1.479231 23 H 3.283975 4.421458 2.198004 2.813049 2.241528 21 22 23 21 H 0.000000 22 C 2.241528 0.000000 23 H 2.596497 1.087947 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): 1.2463350 0.8699645 0.6569819 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 819.5355800787 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= -0.000124 0.000000 0.000142 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.706938537 A.U. after 13 cycles NFock= 13 Conv=0.65D-09 -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=274643706. 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= 1.55D-01 9.36D-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= 7.57D-03 2.01D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.00D-05 1.15D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-07 7.96D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.97D-10 2.07D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.11D-13 6.20D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.000805427 0.000225037 -0.000222677 2 6 0.024719202 0.007849780 -0.022579922 3 6 0.024719181 -0.007849781 -0.022579908 4 6 0.000805434 -0.000225034 -0.000222682 5 1 -0.000893208 0.000092873 -0.000078411 6 1 0.000805168 -0.000276079 0.001097011 7 1 -0.000893206 -0.000092873 -0.000078411 8 1 0.000805169 0.000276080 0.001097009 9 1 0.000701813 -0.000511967 -0.000831587 10 1 0.000701816 0.000511967 -0.000831590 11 6 0.001931925 -0.003322962 0.000658633 12 1 -0.002458762 0.000288270 0.000752923 13 6 0.001931924 0.003322965 0.000658634 14 1 -0.002458762 -0.000288269 0.000752923 15 8 0.001120980 -0.000000003 -0.005732277 16 6 -0.002989612 -0.000691005 0.002664883 17 8 0.000915921 0.000845994 -0.001102016 18 6 -0.002989615 0.000691004 0.002664883 19 8 0.000915919 -0.000845996 -0.001102017 20 6 -0.024978318 -0.009238774 0.022369446 21 1 0.000879955 0.001076761 0.000137857 22 6 -0.024978309 0.009238772 0.022369439 23 1 0.000879955 -0.001076761 0.000137858 ------------------------------------------------------------------- Cartesian Forces: Max 0.024978318 RMS 0.008439570 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 = 0.000003473 at pt 28 Maximum DWI gradient std dev = 0.003314117 at pt 24 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27486 NET REACTION COORDINATE UP TO THIS POINT = 2.19883 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475456 -0.777774 -0.594062 2 6 0 -1.261073 -1.322785 0.166440 3 6 0 -1.261073 1.322785 0.166439 4 6 0 -2.475456 0.777774 -0.594062 5 1 0 -2.461233 -1.169972 -1.616877 6 1 0 -3.393645 -1.156644 -0.129789 7 1 0 -2.461234 1.169972 -1.616877 8 1 0 -3.393645 1.156644 -0.129788 9 1 0 -1.187751 2.410491 0.165549 10 1 0 -1.187751 -2.410491 0.165549 11 6 0 -1.006454 0.676979 1.456502 12 1 0 -0.640166 1.254854 2.300849 13 6 0 -1.006455 -0.676979 1.456502 14 1 0 -0.640166 -1.254854 2.300849 15 8 0 1.988948 0.000000 0.346142 16 6 0 1.412379 -1.146782 -0.209736 17 8 0 1.860046 -2.240326 -0.000746 18 6 0 1.412379 1.146782 -0.209736 19 8 0 1.860046 2.240326 -0.000746 20 6 0 0.171556 -0.744864 -0.951676 21 1 0 -0.006273 -1.291234 -1.876623 22 6 0 0.171556 0.744864 -0.951676 23 1 0 -0.006273 1.291233 -1.876623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533012 0.000000 3 C 2.542722 2.645570 0.000000 4 C 1.555547 2.542722 1.533012 0.000000 5 H 1.095524 2.154984 3.291571 2.200015 0.000000 6 H 1.096432 2.159448 3.283776 2.191025 1.755278 7 H 2.200015 3.291571 2.154984 1.095524 2.339944 8 H 2.191025 3.283775 2.159448 1.096432 2.914441 9 H 3.521394 3.733996 1.090174 2.213810 4.197441 10 H 2.213810 1.090174 3.733996 3.521395 2.517476 11 C 2.911886 2.393355 1.464977 2.524467 3.869531 12 H 3.985018 3.403741 2.223925 3.460694 4.954255 13 C 2.524467 1.464977 2.393355 2.911886 3.435852 14 H 3.460694 2.223925 3.403741 3.985018 4.321119 15 O 4.628155 3.513502 3.513501 4.628155 5.002639 16 C 3.924173 2.705519 3.658909 4.355098 4.121342 17 O 4.613855 3.257487 4.739735 5.315781 4.736137 18 C 4.355098 3.658909 2.705518 3.924173 4.727819 19 O 5.315781 4.739736 3.257486 4.613855 5.737200 20 C 2.671262 1.906988 2.752776 3.074570 2.748598 21 H 2.829393 2.397837 3.547071 3.467364 2.471639 22 C 3.074570 2.752777 1.906987 2.671262 3.322750 23 H 3.467364 3.547072 2.397836 2.829393 3.485948 6 7 8 9 10 6 H 0.000000 7 H 2.914441 0.000000 8 H 2.313288 1.755278 0.000000 9 H 4.204479 2.517476 2.554471 0.000000 10 H 2.554471 4.197441 4.204478 4.820981 0.000000 11 C 3.402524 3.435853 2.906041 2.168984 3.351402 12 H 4.393742 4.321119 3.674138 2.488946 4.277161 13 C 2.906041 3.869531 3.402523 3.351402 2.168984 14 H 3.674138 4.954255 4.393741 4.277161 2.488946 15 O 5.525997 5.002639 5.525997 3.991804 3.991804 16 C 4.806699 4.727819 5.330106 4.422183 2.915215 17 O 5.365845 5.737201 6.257581 5.562986 3.057071 18 C 5.330106 4.121342 4.806699 2.915214 4.422184 19 O 6.257581 4.736137 5.365844 3.057070 5.562986 20 C 3.681809 3.322751 4.123334 3.612778 2.422854 21 H 3.813637 3.485948 4.529660 4.389660 2.611339 22 C 4.123334 2.748598 3.681809 2.422853 3.612779 23 H 4.529660 2.471640 3.813637 2.611339 4.389660 11 12 13 14 15 11 C 0.000000 12 H 1.086751 0.000000 13 C 1.353958 2.139875 0.000000 14 H 2.139875 2.509708 1.086751 0.000000 15 O 3.265522 3.508244 3.265522 3.508244 0.000000 16 C 3.457341 4.035323 2.974529 3.244635 1.398765 17 O 4.341781 4.874903 3.575535 3.538299 2.270684 18 C 2.974528 3.244634 3.457341 4.035323 1.398764 19 O 3.575535 3.538298 4.341781 4.874903 2.270684 20 C 3.034578 3.903419 2.681723 3.390855 2.354160 21 H 3.997992 4.933117 3.533750 4.225448 3.254056 22 C 2.681722 3.390855 3.034578 3.903419 2.354160 23 H 3.533750 4.225448 3.997992 4.933118 3.254056 16 17 18 19 20 16 C 0.000000 17 O 1.199966 0.000000 18 C 2.293565 3.422949 0.000000 19 O 3.422949 4.480651 1.199966 0.000000 20 C 1.500552 2.447789 2.380849 3.559020 0.000000 21 H 2.193617 2.811199 3.276432 4.412933 1.088885 22 C 2.380849 3.559020 1.500552 2.447789 1.489728 23 H 3.276432 4.412932 2.193617 2.811199 2.243400 21 22 23 21 H 0.000000 22 C 2.243400 0.000000 23 H 2.582467 1.088885 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): 1.2492838 0.8727580 0.6581938 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 820.3924780278 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000147 0.000000 0.000155 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.712851048 A.U. after 13 cycles NFock= 13 Conv=0.99D-09 -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=274643706. 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= 1.55D-01 9.52D-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= 7.59D-03 2.10D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.92D-05 1.19D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.93D-07 7.65D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.93D-10 2.03D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.15D-13 5.36D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.74D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.001156451 0.000242558 -0.000250016 2 6 0.026304771 0.008278849 -0.023838666 3 6 0.026304741 -0.008278847 -0.023838646 4 6 0.001156457 -0.000242555 -0.000250021 5 1 -0.000968342 0.000095342 -0.000078750 6 1 0.000918237 -0.000308168 0.001196399 7 1 -0.000968339 -0.000095342 -0.000078750 8 1 0.000918238 0.000308169 0.001196396 9 1 0.000789132 -0.000557365 -0.000922222 10 1 0.000789135 0.000557365 -0.000922224 11 6 0.002167003 -0.003080466 0.000146062 12 1 -0.002711948 0.000339309 0.000741085 13 6 0.002167003 0.003080469 0.000146062 14 1 -0.002711948 -0.000339307 0.000741085 15 8 0.001517365 -0.000000003 -0.006561211 16 6 -0.003480125 -0.000650097 0.003233035 17 8 0.000914357 0.001027843 -0.001275052 18 6 -0.003480129 0.000650097 0.003233034 19 8 0.000914355 -0.001027845 -0.001275052 20 6 -0.026603577 -0.009421533 0.024032046 21 1 0.000755362 0.001156585 0.000296687 22 6 -0.026603560 0.009421528 0.024032031 23 1 0.000755362 -0.001156585 0.000296688 ------------------------------------------------------------------- Cartesian Forces: Max 0.026603577 RMS 0.008981111 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 = 0.000003920 at pt 28 Maximum DWI gradient std dev = 0.002893801 at pt 24 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 2.47368 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474725 -0.777636 -0.594202 2 6 0 -1.246688 -1.318270 0.153450 3 6 0 -1.246687 1.318270 0.153450 4 6 0 -2.474725 0.777636 -0.594202 5 1 0 -2.467582 -1.169385 -1.617414 6 1 0 -3.387570 -1.158712 -0.121842 7 1 0 -2.467582 1.169385 -1.617414 8 1 0 -3.387570 1.158712 -0.121841 9 1 0 -1.182445 2.406981 0.159411 10 1 0 -1.182446 -2.406981 0.159412 11 6 0 -1.005256 0.675345 1.456398 12 1 0 -0.657962 1.257428 2.305874 13 6 0 -1.005257 -0.675345 1.456398 14 1 0 -0.657962 -1.257428 2.305875 15 8 0 1.989639 0.000000 0.343348 16 6 0 1.410384 -1.147116 -0.207859 17 8 0 1.860407 -2.239876 -0.001292 18 6 0 1.410384 1.147115 -0.207859 19 8 0 1.860407 2.239876 -0.001292 20 6 0 0.157013 -0.749868 -0.938402 21 1 0 -0.002040 -1.284066 -1.874902 22 6 0 0.157013 0.749868 -0.938402 23 1 0 -0.002040 1.284066 -1.874902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536016 0.000000 3 C 2.541630 2.636541 0.000000 4 C 1.555272 2.541630 1.536016 0.000000 5 H 1.095665 2.156087 3.288612 2.199524 0.000000 6 H 1.096188 2.164398 3.285514 2.192225 1.755912 7 H 2.199524 3.288613 2.156087 1.095665 2.338770 8 H 2.192225 3.285514 2.164398 1.096188 2.916016 9 H 3.518480 3.725810 1.090621 2.211942 4.195126 10 H 2.211942 1.090621 3.725810 3.518480 2.518001 11 C 2.911263 2.393839 1.472860 2.524829 3.871659 12 H 3.981527 3.407896 2.232315 3.455615 4.955436 13 C 2.524829 1.472860 2.393839 2.911263 3.439592 14 H 3.455615 2.232315 3.407896 3.981527 4.321420 15 O 4.627555 3.499673 3.499672 4.627555 5.007881 16 C 3.921715 2.686982 3.642623 4.352930 4.126253 17 O 4.613357 3.244586 4.726350 5.315100 4.742287 18 C 4.352930 3.642623 2.686981 3.921715 4.731981 19 O 5.315100 4.726351 3.244586 4.613356 5.741637 20 C 2.654296 1.866976 2.727583 3.062317 2.743274 21 H 2.830342 2.380027 3.526402 3.464820 2.481602 22 C 3.062317 2.727584 1.866975 2.654296 3.321609 23 H 3.464820 3.526403 2.380027 2.830342 3.487782 6 7 8 9 10 6 H 0.000000 7 H 2.916016 0.000000 8 H 2.317423 1.755912 0.000000 9 H 4.201885 2.518001 2.549481 0.000000 10 H 2.549481 4.195126 4.201885 4.813962 0.000000 11 C 3.395589 3.439592 2.898258 2.170745 3.348777 12 H 4.379760 4.321420 3.654355 2.490754 4.279051 13 C 2.898258 3.871660 3.395588 3.348777 2.170745 14 H 3.654355 4.955436 4.379760 4.279051 2.490754 15 O 5.520271 5.007881 5.520270 3.986164 3.986165 16 C 4.798739 4.731981 5.323964 4.414663 2.906014 17 O 5.359544 5.741638 6.253494 5.556803 3.051672 18 C 5.323965 4.126253 4.798739 2.906013 4.414664 19 O 6.253494 4.742288 5.359543 3.051671 5.556803 20 C 3.660327 3.321610 4.107738 3.600700 2.396949 21 H 3.814544 3.487782 4.527935 4.376713 2.606286 22 C 4.107738 2.743274 3.660326 2.396949 3.600700 23 H 4.527935 2.481602 3.814544 2.606285 4.376713 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 C 1.350690 2.139588 0.000000 14 H 2.139588 2.514857 1.086759 0.000000 15 O 3.265635 3.527382 3.265635 3.527382 0.000000 16 C 3.453467 4.047066 2.971135 3.257159 1.398299 17 O 4.339978 4.888388 3.575563 3.553928 2.269917 18 C 2.971134 3.257158 3.453467 4.047066 1.398299 19 O 3.575562 3.553928 4.339978 4.888388 2.269917 20 C 3.019465 3.901122 2.662985 3.383361 2.358750 21 H 3.992906 4.936428 3.531932 4.232002 3.245958 22 C 2.662985 3.383360 3.019465 3.901122 2.358750 23 H 3.531932 4.232001 3.992906 4.936428 3.245958 16 17 18 19 20 16 C 0.000000 17 O 1.199715 0.000000 18 C 2.294231 3.422996 0.000000 19 O 3.422996 4.479753 1.199715 0.000000 20 C 1.504140 2.449459 2.388133 3.566272 0.000000 21 H 2.189230 2.809394 3.268734 4.404236 1.089816 22 C 2.388133 3.566272 1.504140 2.449459 1.499736 23 H 3.268733 4.404236 2.189230 2.809394 2.244821 21 22 23 21 H 0.000000 22 C 2.244821 0.000000 23 H 2.568133 1.089816 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): 1.2523530 0.8756278 0.6594226 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 821.3027105601 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.85D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000171 0.000000 0.000168 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.719054620 A.U. after 13 cycles NFock= 13 Conv=0.84D-09 -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=274643706. 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= 1.54D-01 9.63D-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= 7.50D-03 1.78D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.80D-05 1.25D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.93D-07 7.09D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.91D-10 1.98D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.28D-13 5.76D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-16 1.69D-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 0.001568289 0.000251950 -0.000280658 2 6 0.027134595 0.008452016 -0.024367913 3 6 0.027134556 -0.008452010 -0.024367884 4 6 0.001568295 -0.000251947 -0.000280663 5 1 -0.001022923 0.000092180 -0.000074424 6 1 0.001023636 -0.000330748 0.001274761 7 1 -0.001022920 -0.000092180 -0.000074423 8 1 0.001023636 0.000330749 0.001274758 9 1 0.000875431 -0.000588352 -0.001000491 10 1 0.000875434 0.000588353 -0.001000493 11 6 0.002350065 -0.002731860 -0.000484688 12 1 -0.002911570 0.000380455 0.000692017 13 6 0.002350065 0.002731863 -0.000484689 14 1 -0.002911570 -0.000380453 0.000692018 15 8 0.001917669 -0.000000004 -0.007349418 16 6 -0.003981577 -0.000586493 0.003799950 17 8 0.000875886 0.001205647 -0.001449492 18 6 -0.003981581 0.000586493 0.003799947 19 8 0.000875884 -0.001205648 -0.001449491 20 6 -0.027450962 -0.009225047 0.025097237 21 1 0.000580300 0.001206143 0.000468413 22 6 -0.027450937 0.009225039 0.025097215 23 1 0.000580300 -0.001206144 0.000468413 ------------------------------------------------------------------- Cartesian Forces: Max 0.027450962 RMS 0.009273208 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 = 0.000004324 at pt 19 Maximum DWI gradient std dev = 0.002626194 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 2.74854 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473779 -0.777498 -0.594355 2 6 0 -1.232349 -1.313821 0.140627 3 6 0 -1.232348 1.313821 0.140627 4 6 0 -2.473779 0.777498 -0.594355 5 1 0 -2.474079 -1.168850 -1.617905 6 1 0 -3.380992 -1.160845 -0.113630 7 1 0 -2.474080 1.168850 -1.617905 8 1 0 -3.380992 1.160845 -0.113630 9 1 0 -1.176722 2.403390 0.152957 10 1 0 -1.176722 -2.403391 0.152958 11 6 0 -1.004001 0.673949 1.455939 12 1 0 -0.676485 1.260186 2.310414 13 6 0 -1.004002 -0.673949 1.455939 14 1 0 -0.676486 -1.260185 2.310414 15 8 0 1.990472 0.000000 0.340307 16 6 0 1.408166 -1.147404 -0.205726 17 8 0 1.860737 -2.239367 -0.001896 18 6 0 1.408166 1.147404 -0.205726 19 8 0 1.860737 2.239367 -0.001896 20 6 0 0.142514 -0.754583 -0.924994 21 1 0 0.000928 -1.276770 -1.872064 22 6 0 0.142514 0.754583 -0.924994 23 1 0 0.000928 1.276770 -1.872064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539153 0.000000 3 C 2.540663 2.627643 0.000000 4 C 1.554996 2.540663 1.539153 0.000000 5 H 1.095816 2.157625 3.286029 2.199074 0.000000 6 H 1.095941 2.169036 3.287140 2.193469 1.756531 7 H 2.199074 3.286030 2.157626 1.095816 2.337701 8 H 2.193469 3.287140 2.169036 1.095941 2.917673 9 H 3.515521 3.717648 1.091058 2.210059 4.192850 10 H 2.210059 1.091058 3.717648 3.515521 2.518567 11 C 2.910439 2.394456 1.480414 2.524812 3.873701 12 H 3.977450 3.412107 2.240499 3.449774 4.956133 13 C 2.524812 1.480414 2.394456 2.910439 3.443047 14 H 3.449774 2.240499 3.412107 3.977450 4.321039 15 O 4.626839 3.486054 3.486054 4.626839 5.013285 16 C 3.918848 2.668328 3.626280 4.350378 4.131167 17 O 4.612603 3.231738 4.713029 5.314181 4.748487 18 C 4.350378 3.626281 2.668328 3.918847 4.736150 19 O 5.314181 4.713029 3.231737 4.612603 5.746135 20 C 2.637203 1.827168 2.702608 3.049850 2.738303 21 H 2.829486 2.360778 3.504719 3.460742 2.490362 22 C 3.049850 2.702609 1.827167 2.637202 3.320585 23 H 3.460742 3.504720 2.360777 2.829486 3.488742 6 7 8 9 10 6 H 0.000000 7 H 2.917673 0.000000 8 H 2.321690 1.756531 0.000000 9 H 4.199244 2.518567 2.544365 0.000000 10 H 2.544366 4.192851 4.199244 4.806781 0.000000 11 C 3.388230 3.443047 2.889757 2.172225 3.346284 12 H 4.364830 4.321039 3.633210 2.492343 4.280963 13 C 2.889758 3.873701 3.388229 3.346284 2.172225 14 H 3.633210 4.956133 4.364829 4.280963 2.492343 15 O 5.514186 5.013285 5.514186 3.980264 3.980265 16 C 4.790063 4.736151 5.317192 4.406636 2.896171 17 O 5.352703 5.746135 6.248972 5.550256 3.045824 18 C 5.317193 4.131168 4.790063 2.896170 4.406637 19 O 6.248973 4.748487 5.352702 3.045824 5.550256 20 C 3.638469 3.320585 4.091732 3.588197 2.370850 21 H 3.813517 3.488742 4.524538 4.362471 2.599394 22 C 4.091732 2.738303 3.638469 2.370849 3.588198 23 H 4.524538 2.490363 3.813517 2.599393 4.362471 11 12 13 14 15 11 C 0.000000 12 H 1.086769 0.000000 13 C 1.347899 2.139690 0.000000 14 H 2.139690 2.520371 1.086769 0.000000 15 O 3.265840 3.547118 3.265841 3.547119 0.000000 16 C 3.449205 4.058722 2.967127 3.269473 1.397773 17 O 4.338136 4.902158 3.575269 3.569745 2.269075 18 C 2.967127 3.269473 3.449205 4.058722 1.397773 19 O 3.575269 3.569744 4.338137 4.902158 2.269075 20 C 3.004005 3.898451 2.643831 3.375539 2.363331 21 H 3.986326 4.938437 3.528298 4.237015 3.237749 22 C 2.643831 3.375538 3.004005 3.898451 2.363331 23 H 3.528297 4.237014 3.986326 4.938437 3.237748 16 17 18 19 20 16 C 0.000000 17 O 1.199479 0.000000 18 C 2.294809 3.422950 0.000000 19 O 3.422950 4.478735 1.199479 0.000000 20 C 1.507824 2.451323 2.395158 3.573254 0.000000 21 H 2.184889 2.807670 3.260924 4.395411 1.090719 22 C 2.395158 3.573254 1.507824 2.451323 1.509167 23 H 3.260924 4.395411 2.184889 2.807670 2.245748 21 22 23 21 H 0.000000 22 C 2.245748 0.000000 23 H 2.553540 1.090719 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): 1.2555625 0.8785907 0.6606753 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 822.2747344798 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000196 0.000000 0.000180 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.725376099 A.U. after 13 cycles NFock= 13 Conv=0.78D-09 -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=274643706. 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= 1.53D-01 9.70D-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= 7.34D-03 1.75D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.64D-05 1.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.90D-07 6.40D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.95D-10 1.98D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-13 6.09D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.95D-16 1.78D-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 0.002021555 0.000252165 -0.000308903 2 6 0.027121839 0.008338455 -0.024117325 3 6 0.027121789 -0.008338445 -0.024117287 4 6 0.002021560 -0.000252162 -0.000308907 5 1 -0.001053203 0.000083004 -0.000064681 6 1 0.001114902 -0.000340724 0.001327560 7 1 -0.001053201 -0.000083004 -0.000064681 8 1 0.001114901 0.000340724 0.001327556 9 1 0.000954053 -0.000600226 -0.001060360 10 1 0.000954056 0.000600227 -0.001060363 11 6 0.002468640 -0.002318761 -0.001189598 12 1 -0.003049355 0.000407540 0.000609299 13 6 0.002468642 0.002318764 -0.001189601 14 1 -0.003049355 -0.000407539 0.000609299 15 8 0.002300912 -0.000000004 -0.008073810 16 6 -0.004466773 -0.000505913 0.004334699 17 8 0.000797131 0.001369954 -0.001617201 18 6 -0.004466776 0.000505913 0.004334694 19 8 0.000797130 -0.001369956 -0.001617200 20 6 -0.027433306 -0.008661131 0.025488721 21 1 0.000374066 0.001223055 0.000634700 22 6 -0.027433271 0.008661118 0.025488690 23 1 0.000374066 -0.001223056 0.000634700 ------------------------------------------------------------------- Cartesian Forces: Max 0.027433306 RMS 0.009292431 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= -0.0018568920 Current lowest Hessian eigenvalue = 0.0002217464 Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004725 at pt 19 Maximum DWI gradient std dev = 0.002497312 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 3.02339 # 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 -2.472576 -0.777362 -0.594522 2 6 0 -1.218094 -1.309464 0.128010 3 6 0 -1.218094 1.309464 0.128009 4 6 0 -2.472576 0.777362 -0.594522 5 1 0 -2.480752 -1.168391 -1.618331 6 1 0 -3.373836 -1.163018 -0.105087 7 1 0 -2.480752 1.168391 -1.618332 8 1 0 -3.373835 1.163018 -0.105087 9 1 0 -1.170488 2.399748 0.146134 10 1 0 -1.170489 -2.399748 0.146135 11 6 0 -1.002690 0.672771 1.455087 12 1 0 -0.695866 1.263111 2.314419 13 6 0 -1.002691 -0.672771 1.455087 14 1 0 -0.695866 -1.263111 2.314420 15 8 0 1.991462 0.000000 0.336961 16 6 0 1.405679 -1.147650 -0.203300 17 8 0 1.861031 -2.238792 -0.002571 18 6 0 1.405679 1.147650 -0.203300 19 8 0 1.861031 2.238792 -0.002571 20 6 0 0.128105 -0.758962 -0.911430 21 1 0 0.002597 -1.269348 -1.868137 22 6 0 0.128105 0.758962 -0.911430 23 1 0 0.002597 1.269348 -1.868137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542372 0.000000 3 C 2.539807 2.618929 0.000000 4 C 1.554723 2.539807 1.542372 0.000000 5 H 1.095973 2.159610 3.283866 2.198683 0.000000 6 H 1.095694 2.173247 3.288575 2.194741 1.757139 7 H 2.198683 3.283867 2.159610 1.095973 2.336782 8 H 2.194741 3.288574 2.173247 1.095694 2.919414 9 H 3.512553 3.709562 1.091473 2.208199 4.190673 10 H 2.208199 1.091473 3.709562 3.512553 2.519200 11 C 2.909355 2.395159 1.487586 2.524361 3.875622 12 H 3.972678 3.416322 2.248390 3.443050 4.956264 13 C 2.524361 1.487586 2.395159 2.909355 3.446187 14 H 3.443050 2.248390 3.416322 3.972678 4.319875 15 O 4.625969 3.472695 3.472694 4.625969 5.018865 16 C 3.915486 2.649554 3.609897 4.347365 4.136072 17 O 4.611544 3.218962 4.699807 5.312978 4.754736 18 C 4.347366 3.609898 2.649553 3.915486 4.740327 19 O 5.312978 4.699807 3.218961 4.611544 5.750709 20 C 2.619983 1.787663 2.677886 3.037147 2.733766 21 H 2.826770 2.340149 3.482091 3.455083 2.497923 22 C 3.037147 2.677887 1.787663 2.619983 3.319719 23 H 3.455083 3.482092 2.340149 2.826770 3.488839 6 7 8 9 10 6 H 0.000000 7 H 2.919413 0.000000 8 H 2.326036 1.757139 0.000000 9 H 4.196564 2.519200 2.539163 0.000000 10 H 2.539164 4.190674 4.196564 4.799496 0.000000 11 C 3.380324 3.446187 2.880419 2.173468 3.343932 12 H 4.348751 4.319875 3.610477 2.493726 4.282904 13 C 2.880419 3.875622 3.380324 3.343932 2.173468 14 H 3.610478 4.956264 4.348750 4.282903 2.493726 15 O 5.507671 5.018865 5.507670 3.974057 3.974058 16 C 4.780548 4.740328 5.309669 4.398042 2.885566 17 O 5.345244 5.750709 6.243929 5.543309 3.039430 18 C 5.309670 4.136072 4.780548 2.885566 4.398042 19 O 6.243929 4.754737 5.345243 3.039429 5.543309 20 C 3.616219 3.319719 4.075265 3.575225 2.344561 21 H 3.810505 3.488839 4.519408 4.346916 2.590603 22 C 4.075265 2.733766 3.616218 2.344560 3.575225 23 H 4.519408 2.497923 3.810505 2.590602 4.346916 11 12 13 14 15 11 C 0.000000 12 H 1.086782 0.000000 13 C 1.345542 2.140148 0.000000 14 H 2.140148 2.526222 1.086782 0.000000 15 O 3.266156 3.567565 3.266156 3.567566 0.000000 16 C 3.444477 4.070279 2.962432 3.281575 1.397184 17 O 4.336227 4.916248 3.574646 3.585823 2.268145 18 C 2.962431 3.281575 3.444477 4.070279 1.397184 19 O 3.574645 3.585822 4.336227 4.916248 2.268145 20 C 2.988137 3.895358 2.624220 3.367373 2.367827 21 H 3.978221 4.939127 3.522829 4.240480 3.229440 22 C 2.624220 3.367373 2.988137 3.895358 2.367827 23 H 3.522829 4.240479 3.978221 4.939127 3.229440 16 17 18 19 20 16 C 0.000000 17 O 1.199262 0.000000 18 C 2.295300 3.422809 0.000000 19 O 3.422809 4.477583 1.199262 0.000000 20 C 1.511530 2.453356 2.401835 3.579886 0.000000 21 H 2.180626 2.806053 3.253029 4.386474 1.091574 22 C 2.401835 3.579886 1.511530 2.453356 1.517924 23 H 3.253029 4.386474 2.180626 2.806053 2.246126 21 22 23 21 H 0.000000 22 C 2.246126 0.000000 23 H 2.538696 1.091574 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): 1.2589332 0.8816650 0.6619593 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 823.3174569665 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.80D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000220 0.000000 0.000191 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.731627310 A.U. after 14 cycles NFock= 14 Conv=0.31D-09 -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=274643706. 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= 1.53D-01 9.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.15D-03 1.97D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.59D-05 1.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.83D-07 5.71D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.93D-10 1.87D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.34D-13 6.19D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.98D-16 1.79D-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 0.002489510 0.000241952 -0.000326862 2 6 0.026186683 0.007907122 -0.023045871 3 6 0.026186622 -0.007907106 -0.023045824 4 6 0.002489513 -0.000241948 -0.000326866 5 1 -0.001054994 0.000067722 -0.000048957 6 1 0.001184171 -0.000334926 0.001349274 7 1 -0.001054991 -0.000067721 -0.000048956 8 1 0.001184170 0.000334927 0.001349270 9 1 0.001015936 -0.000588099 -0.001094392 10 1 0.001015940 0.000588100 -0.001094395 11 6 0.002507370 -0.001876454 -0.001916126 12 1 -0.003117243 0.000416339 0.000498180 13 6 0.002507373 0.001876458 -0.001916131 14 1 -0.003117243 -0.000416338 0.000498180 15 8 0.002648928 -0.000000005 -0.008707260 16 6 -0.004898423 -0.000412906 0.004802644 17 8 0.000673419 0.001510658 -0.001767831 18 6 -0.004898424 0.000412905 0.004802637 19 8 0.000673417 -0.001510660 -0.001767830 20 6 -0.026470289 -0.007749938 0.025126491 21 1 0.000159399 0.001206321 0.000777087 22 6 -0.026470245 0.007749921 0.025126453 23 1 0.000159399 -0.001206322 0.000777085 ------------------------------------------------------------------- Cartesian Forces: Max 0.026470289 RMS 0.009016980 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 = 0.000005140 at pt 19 Maximum DWI gradient std dev = 0.002490183 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 3.29823 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.471062 -0.777227 -0.594701 2 6 0 -1.203980 -1.305242 0.115649 3 6 0 -1.203980 1.305242 0.115649 4 6 0 -2.471061 0.777227 -0.594701 5 1 0 -2.487630 -1.168036 -1.618664 6 1 0 -3.366007 -1.165192 -0.096130 7 1 0 -2.487630 1.168036 -1.618664 8 1 0 -3.366006 1.165192 -0.096130 9 1 0 -1.163652 2.396101 0.138891 10 1 0 -1.163652 -2.396101 0.138891 11 6 0 -1.001326 0.671789 1.453794 12 1 0 -0.716311 1.266187 2.317844 13 6 0 -1.001327 -0.671789 1.453794 14 1 0 -0.716312 -1.266187 2.317845 15 8 0 1.992633 0.000000 0.333225 16 6 0 1.402865 -1.147851 -0.200531 17 8 0 1.861276 -2.238138 -0.003333 18 6 0 1.402865 1.147851 -0.200531 19 8 0 1.861276 2.238138 -0.003333 20 6 0 0.113850 -0.762948 -0.897683 21 1 0 0.002971 -1.261776 -1.863152 22 6 0 0.113850 0.762948 -0.897683 23 1 0 0.002971 1.261776 -1.863152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545604 0.000000 3 C 2.539050 2.610484 0.000000 4 C 1.554455 2.539049 1.545604 0.000000 5 H 1.096133 2.162042 3.282180 2.198369 0.000000 6 H 1.095452 2.176884 3.289720 2.196017 1.757744 7 H 2.198369 3.282180 2.162042 1.096133 2.336072 8 H 2.196017 3.289719 2.176884 1.095452 2.921234 9 H 3.509628 3.701636 1.091851 2.206406 4.188674 10 H 2.206406 1.091851 3.701636 3.509628 2.519933 11 C 2.907937 2.395903 1.494311 2.523404 3.877377 12 H 3.967065 3.420487 2.255883 3.435280 4.955715 13 C 2.523404 1.494311 2.395903 2.907937 3.448965 14 H 3.435280 2.255883 3.420487 3.967065 4.317789 15 O 4.624899 3.459672 3.459671 4.624899 5.024633 16 C 3.911526 2.630662 3.593505 4.343800 4.140949 17 O 4.610111 3.206283 4.686736 5.311431 4.761029 18 C 4.343801 3.593505 2.630661 3.911526 4.744511 19 O 5.311431 4.686736 3.206282 4.610111 5.755372 20 C 2.602647 1.748600 2.653474 3.024187 2.729764 21 H 2.822161 2.318248 3.458607 3.447802 2.504328 22 C 3.024187 2.653475 1.748599 2.602647 3.319068 23 H 3.447802 3.458608 2.318248 2.822161 3.488102 6 7 8 9 10 6 H 0.000000 7 H 2.921234 0.000000 8 H 2.330384 1.757744 0.000000 9 H 4.193854 2.519933 2.533917 0.000000 10 H 2.533917 4.188674 4.193853 4.792202 0.000000 11 C 3.371717 3.448965 2.870091 2.174528 3.341746 12 H 4.331254 4.317789 3.585855 2.494926 4.284893 13 C 2.870091 3.877377 3.371717 3.341746 2.174528 14 H 3.585855 4.955715 4.331253 4.284893 2.494927 15 O 5.500639 5.024633 5.500639 3.967518 3.967518 16 C 4.770045 4.744511 5.301245 4.388828 2.874082 17 O 5.337069 5.755372 6.238249 5.535936 3.032387 18 C 5.301245 4.140949 4.770045 2.874081 4.388829 19 O 6.238249 4.761030 5.337069 3.032387 5.535937 20 C 3.593563 3.319068 4.058277 3.561753 2.318122 21 H 3.805484 3.488102 4.512488 4.330040 2.579900 22 C 4.058277 2.729764 3.593562 2.318121 3.561754 23 H 4.512488 2.504328 3.805484 2.579899 4.330040 11 12 13 14 15 11 C 0.000000 12 H 1.086796 0.000000 13 C 1.343577 2.140926 0.000000 14 H 2.140926 2.532374 1.086796 0.000000 15 O 3.266614 3.588917 3.266614 3.588917 0.000000 16 C 3.439188 4.081753 2.956952 3.293498 1.396526 17 O 4.334211 4.930732 3.573677 3.602293 2.267110 18 C 2.956952 3.293497 3.439189 4.081753 1.396526 19 O 3.573676 3.602293 4.334212 4.930732 2.267110 20 C 2.971789 3.891808 2.604107 3.358874 2.372139 21 H 3.968554 4.938491 3.515513 4.242419 3.221009 22 C 2.604107 3.358874 2.971789 3.891808 2.372139 23 H 3.515513 4.242419 3.968554 4.938491 3.221009 16 17 18 19 20 16 C 0.000000 17 O 1.199064 0.000000 18 C 2.295703 3.422566 0.000000 19 O 3.422566 4.476277 1.199064 0.000000 20 C 1.515166 2.455513 2.408056 3.586067 0.000000 21 H 2.176462 2.804551 3.245044 4.377399 1.092362 22 C 2.408056 3.586067 1.515166 2.455513 1.525896 23 H 3.245044 4.377399 2.176462 2.804551 2.245870 21 22 23 21 H 0.000000 22 C 2.245870 0.000000 23 H 2.523551 1.092362 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): 1.2624903 0.8848731 0.6632829 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 824.4409772083 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000246 0.000000 0.000202 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.737605674 A.U. after 13 cycles NFock= 13 Conv=0.62D-09 -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=274643706. 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= 1.52D-01 9.72D-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= 6.93D-03 2.18D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.56D-05 1.40D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.73D-07 5.25D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-10 1.77D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.23D-13 6.33D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.92D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.002935815 0.000219140 -0.000324298 2 6 0.024260001 0.007128693 -0.021122387 3 6 0.024259930 -0.007128671 -0.021122333 4 6 0.002935815 -0.000219136 -0.000324302 5 1 -0.001023354 0.000046633 -0.000026933 6 1 0.001221603 -0.000310179 0.001332946 7 1 -0.001023351 -0.000046632 -0.000026933 8 1 0.001221602 0.000310179 0.001332942 9 1 0.001049617 -0.000547240 -0.001093562 10 1 0.001049621 0.000547242 -0.001093566 11 6 0.002445451 -0.001432238 -0.002602501 12 1 -0.003106085 0.000402323 0.000365273 13 6 0.002445456 0.001432242 -0.002602509 14 1 -0.003106085 -0.000402321 0.000365272 15 8 0.002947659 -0.000000005 -0.009215209 16 6 -0.005226948 -0.000310162 0.005163139 17 8 0.000498464 0.001615861 -0.001887902 18 6 -0.005226948 0.000310161 0.005163129 19 8 0.000498462 -0.001615863 -0.001887901 20 6 -0.024489867 -0.006519096 0.023926172 21 1 -0.000038522 0.001155711 0.000877670 22 6 -0.024489816 0.006519075 0.023926127 23 1 -0.000038522 -0.001155712 0.000877668 ------------------------------------------------------------------- Cartesian Forces: Max 0.024489867 RMS 0.008427306 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 = 0.000005568 at pt 19 Maximum DWI gradient std dev = 0.002645175 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 3.57307 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469160 -0.777099 -0.594883 2 6 0 -1.190088 -1.301225 0.103618 3 6 0 -1.190088 1.301225 0.103617 4 6 0 -2.469159 0.777099 -0.594883 5 1 0 -2.494749 -1.167826 -1.618862 6 1 0 -3.357386 -1.167306 -0.086655 7 1 0 -2.494749 1.167826 -1.618862 8 1 0 -3.357385 1.167306 -0.086655 9 1 0 -1.156116 2.392529 0.131176 10 1 0 -1.156116 -2.392529 0.131177 11 6 0 -0.999918 0.670984 1.451993 12 1 0 -0.738151 1.269388 2.320639 13 6 0 -0.999918 -0.670984 1.451994 14 1 0 -0.738151 -1.269388 2.320640 15 8 0 1.994031 0.000000 0.328964 16 6 0 1.399650 -1.148005 -0.197345 17 8 0 1.861450 -2.237391 -0.004207 18 6 0 1.399650 1.148005 -0.197345 19 8 0 1.861450 2.237391 -0.004207 20 6 0 0.099848 -0.766461 -0.883721 21 1 0 0.002100 -1.253991 -1.857144 22 6 0 0.099848 0.766461 -0.883721 23 1 0 0.002100 1.253991 -1.857144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548752 0.000000 3 C 2.538377 2.602451 0.000000 4 C 1.554199 2.538377 1.548752 0.000000 5 H 1.096292 2.164918 3.281050 2.198164 0.000000 6 H 1.095218 2.179751 3.290445 2.197261 1.758351 7 H 2.198164 3.281050 2.164918 1.096292 2.335652 8 H 2.197261 3.290445 2.179751 1.095218 2.923122 9 H 3.506820 3.694013 1.092180 2.204735 4.186968 10 H 2.204735 1.092180 3.694013 3.506820 2.520807 11 C 2.906083 2.396642 1.500496 2.521831 3.878904 12 H 3.960401 3.424542 2.262841 3.426224 4.954324 13 C 2.521831 1.500495 2.396642 2.906083 3.451308 14 H 3.426224 2.262841 3.424542 3.960401 4.314583 15 O 4.623576 3.447113 3.447113 4.623575 5.030606 16 C 3.906827 2.611666 3.577157 4.339556 4.145775 17 O 4.608203 3.193732 4.673898 5.309448 4.767343 18 C 4.339556 3.577157 2.611666 3.906827 4.748698 19 O 5.309448 4.673898 3.193731 4.608203 5.760129 20 C 2.585215 1.710189 2.629467 3.010947 2.726437 21 H 2.815644 2.295240 3.434389 3.438859 2.509673 22 C 3.010947 2.629467 1.710188 2.585215 3.318709 23 H 3.438859 3.434389 2.295240 2.815644 3.486579 6 7 8 9 10 6 H 0.000000 7 H 2.923122 0.000000 8 H 2.334613 1.758351 0.000000 9 H 4.191117 2.520807 2.528677 0.000000 10 H 2.528677 4.186968 4.191117 4.785057 0.000000 11 C 3.362202 3.451308 2.858571 2.175470 3.339770 12 H 4.311954 4.314583 3.558915 2.495974 4.286966 13 C 2.858571 3.878904 3.362202 3.339770 2.175470 14 H 3.558916 4.954324 4.311953 4.286966 2.495975 15 O 5.492997 5.030606 5.492996 3.960649 3.960650 16 C 4.758363 4.748698 5.291720 4.378955 2.861592 17 O 5.328051 5.760130 6.231774 5.528127 3.024584 18 C 5.291721 4.145775 4.758362 2.861591 4.378955 19 O 6.231774 4.767343 5.328051 3.024583 5.528128 20 C 3.570498 3.318709 4.040697 3.547770 2.291628 21 H 3.798458 3.486579 4.503715 4.311842 2.567324 22 C 4.040697 2.726437 3.570498 2.291628 3.547771 23 H 4.503715 2.509673 3.798458 2.567323 4.311843 11 12 13 14 15 11 C 0.000000 12 H 1.086810 0.000000 13 C 1.341968 2.141988 0.000000 14 H 2.141988 2.538776 1.086810 0.000000 15 O 3.267285 3.611501 3.267285 3.611501 0.000000 16 C 3.433215 4.093193 2.950558 3.305325 1.395781 17 O 4.332043 4.945739 3.572336 3.619374 2.265943 18 C 2.950558 3.305324 3.433215 4.093193 1.395781 19 O 3.572335 3.619373 4.332043 4.945739 2.265943 20 C 2.954876 3.887782 2.583440 3.350090 2.376131 21 H 3.957266 4.936526 3.506327 4.242886 3.212375 22 C 2.583440 3.350090 2.954876 3.887782 2.376131 23 H 3.506327 4.242886 3.957267 4.936526 3.212375 16 17 18 19 20 16 C 0.000000 17 O 1.198885 0.000000 18 C 2.296010 3.422202 0.000000 19 O 3.422202 4.474782 1.198885 0.000000 20 C 1.518609 2.457728 2.413664 3.591645 0.000000 21 H 2.172398 2.803148 3.236922 4.368101 1.093066 22 C 2.413664 3.591645 1.518609 2.457728 1.532921 23 H 3.236922 4.368101 2.172398 2.803148 2.244845 21 22 23 21 H 0.000000 22 C 2.244845 0.000000 23 H 2.507982 1.093066 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): 1.2662663 0.8882436 0.6646560 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 825.6575704671 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.64D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000274 0.000000 0.000213 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.743095991 A.U. after 13 cycles NFock= 13 Conv=0.68D-09 -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=274643706. 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= 1.51D-01 9.69D-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= 6.71D-03 2.33D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.49D-05 1.41D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-07 5.28D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.77D-10 1.75D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.08D-13 6.42D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.81D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.003310885 0.000180397 -0.000288564 2 6 0.021294451 0.005982108 -0.018334133 3 6 0.021294376 -0.005982082 -0.018334074 4 6 0.003310882 -0.000180393 -0.000288567 5 1 -0.000952201 0.000020696 0.000001279 6 1 0.001214473 -0.000263522 0.001269466 7 1 -0.000952198 -0.000020695 0.000001279 8 1 0.001214470 0.000263522 0.001269461 9 1 0.001041029 -0.000473773 -0.001046988 10 1 0.001041034 0.000473775 -0.001046992 11 6 0.002253635 -0.001005790 -0.003173684 12 1 -0.003003784 0.000360183 0.000218319 13 6 0.002253642 0.001005794 -0.003173696 14 1 -0.003003784 -0.000360182 0.000218318 15 8 0.003188600 -0.000000006 -0.009549663 16 6 -0.005385459 -0.000198087 0.005364524 17 8 0.000264199 0.001669561 -0.001958750 18 6 -0.005385456 0.000198084 0.005364511 19 8 0.000264196 -0.001669565 -0.001958748 20 6 -0.021438853 -0.005011136 0.021803786 21 1 -0.000192669 0.001070832 0.000919591 22 6 -0.021438800 0.005011112 0.021803737 23 1 -0.000192668 -0.001070833 0.000919588 ------------------------------------------------------------------- Cartesian Forces: Max 0.021803786 RMS 0.007509702 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 = 0.000005980 at pt 19 Maximum DWI gradient std dev = 0.003050790 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27482 NET REACTION COORDINATE UP TO THIS POINT = 3.84789 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.466757 -0.776985 -0.595050 2 6 0 -1.176554 -1.297535 0.092031 3 6 0 -1.176554 1.297535 0.092031 4 6 0 -2.466757 0.776985 -0.595050 5 1 0 -2.502141 -1.167824 -1.618859 6 1 0 -3.347821 -1.169254 -0.076527 7 1 0 -2.502141 1.167824 -1.618859 8 1 0 -3.347820 1.169254 -0.076527 9 1 0 -1.147775 2.389162 0.122948 10 1 0 -1.147775 -2.389162 0.122948 11 6 0 -0.998495 0.670342 1.449583 12 1 0 -0.761914 1.272668 2.322748 13 6 0 -0.998496 -0.670342 1.449583 14 1 0 -0.761915 -1.272668 2.322749 15 8 0 1.995751 0.000000 0.323959 16 6 0 1.395933 -1.148098 -0.193623 17 8 0 1.861510 -2.236525 -0.005227 18 6 0 1.395933 1.148098 -0.193623 19 8 0 1.861510 2.236525 -0.005227 20 6 0 0.086258 -0.769378 -0.869507 21 1 0 0.000109 -1.245878 -1.850138 22 6 0 0.086258 0.769378 -0.869507 23 1 0 0.000109 1.245878 -1.850138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551669 0.000000 3 C 2.537782 2.595070 0.000000 4 C 1.553970 2.537782 1.551669 0.000000 5 H 1.096445 2.168214 3.280598 2.198116 0.000000 6 H 1.094995 2.181575 3.290572 2.198405 1.758966 7 H 2.198116 3.280598 2.168214 1.096445 2.335647 8 H 2.198405 3.290571 2.181575 1.094995 2.925046 9 H 3.504243 3.686939 1.092444 2.203259 4.185731 10 H 2.203259 1.092444 3.686939 3.504243 2.521878 11 C 2.903631 2.397330 1.505995 2.519462 3.880095 12 H 3.952356 3.428406 2.269063 3.415515 4.951834 13 C 2.519462 1.505995 2.397330 2.903631 3.453081 14 H 3.415515 2.269063 3.428407 3.952356 4.309948 15 O 4.621932 3.435244 3.435244 4.621932 5.036803 16 C 3.901185 2.592609 3.560956 4.334451 4.150503 17 O 4.605654 3.181351 4.661424 5.306885 4.773613 18 C 4.334451 3.560956 2.592608 3.901185 4.752870 19 O 5.306885 4.661424 3.181351 4.605653 5.764967 20 C 2.567737 1.672783 2.606028 2.997407 2.723986 21 H 2.807228 2.271392 3.409619 3.428213 2.514127 22 C 2.997407 2.606028 1.672782 2.567736 3.318748 23 H 3.428213 3.409620 2.271392 2.807228 3.484351 6 7 8 9 10 6 H 0.000000 7 H 2.925046 0.000000 8 H 2.338508 1.758966 0.000000 9 H 4.188355 2.521878 2.523523 0.000000 10 H 2.523523 4.185731 4.188355 4.778325 0.000000 11 C 3.351485 3.453081 2.845567 2.176370 3.338085 12 H 4.290271 4.309948 3.529041 2.496912 4.289174 13 C 2.845567 3.880095 3.351485 3.338085 2.176370 14 H 3.529041 4.951834 4.290270 4.289174 2.496912 15 O 5.484642 5.036803 5.484642 3.953512 3.953512 16 C 4.745246 4.752870 5.280817 4.368395 2.847967 17 O 5.318015 5.764968 6.224270 5.519892 3.015879 18 C 5.280817 4.150503 4.745246 2.847966 4.368396 19 O 6.224271 4.773613 5.318015 3.015879 5.519893 20 C 3.547058 3.318748 4.022438 3.533296 2.265283 21 H 3.789485 3.484351 4.493015 4.292345 2.552999 22 C 4.022438 2.723986 3.547057 2.265283 3.533297 23 H 4.493015 2.514127 3.789485 2.552999 4.292345 11 12 13 14 15 11 C 0.000000 12 H 1.086824 0.000000 13 C 1.340684 2.143287 0.000000 14 H 2.143287 2.545336 1.086824 0.000000 15 O 3.268317 3.635871 3.268318 3.635872 0.000000 16 C 3.426388 4.104697 2.943071 3.317221 1.394919 17 O 4.329663 4.961478 3.570579 3.637424 2.264603 18 C 2.943070 3.317220 3.426388 4.104697 1.394919 19 O 3.570579 3.637423 4.329663 4.961478 2.264603 20 C 2.937289 3.883278 2.562163 3.341137 2.379593 21 H 3.944270 4.933228 3.495226 4.241978 3.203357 22 C 2.562163 3.341137 2.937289 3.883278 2.379593 23 H 3.495226 4.241978 3.944270 4.933228 3.203357 16 17 18 19 20 16 C 0.000000 17 O 1.198720 0.000000 18 C 2.296195 3.421685 0.000000 19 O 3.421685 4.473050 1.198720 0.000000 20 C 1.521676 2.459882 2.418425 3.596381 0.000000 21 H 2.168393 2.801766 3.228543 4.358399 1.093668 22 C 2.418425 3.596381 1.521676 2.459882 1.538756 23 H 3.228543 4.358399 2.168393 2.801766 2.242836 21 22 23 21 H 0.000000 22 C 2.242836 0.000000 23 H 2.491756 1.093668 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): 1.2703067 0.8918161 0.6660902 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.9828409594 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.52D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000305 0.000000 0.000226 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.747875713 A.U. after 13 cycles NFock= 13 Conv=0.82D-09 -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=274643706. 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= 1.51D-01 9.63D-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= 6.50D-03 2.43D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.39D-05 1.38D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.54D-07 5.28D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.64D-10 1.84D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.90D-13 6.83D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.65D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.003544748 0.000121807 -0.000205535 2 6 0.017292325 0.004470475 -0.014710112 3 6 0.017292252 -0.004470446 -0.014710055 4 6 0.003544741 -0.000121802 -0.000205537 5 1 -0.000833955 -0.000007867 0.000034634 6 1 0.001145969 -0.000192937 0.001146509 7 1 -0.000833952 0.000007867 0.000034634 8 1 0.001145966 0.000192936 0.001146505 9 1 0.000973171 -0.000366068 -0.000941754 10 1 0.000973176 0.000366071 -0.000941757 11 6 0.001889989 -0.000610830 -0.003531697 12 1 -0.002792287 0.000283266 0.000066278 13 6 0.001889999 0.000610834 -0.003531712 14 1 -0.002792286 -0.000283265 0.000066276 15 8 0.003371115 -0.000000006 -0.009637704 16 6 -0.005279964 -0.000075086 0.005334532 17 8 -0.000038687 0.001647103 -0.001952175 18 6 -0.005279960 0.000075081 0.005334517 19 8 -0.000038690 -0.001647107 -0.001952173 20 6 -0.017312031 -0.003304096 0.018690580 21 1 -0.000274829 0.000949682 0.000887608 22 6 -0.017311983 0.003304072 0.018690533 23 1 -0.000274827 -0.000949685 0.000887604 ------------------------------------------------------------------- Cartesian Forces: Max 0.018690580 RMS 0.006265531 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 = 0.000006283 at pt 19 Maximum DWI gradient std dev = 0.003905391 at pt 72 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27478 NET REACTION COORDINATE UP TO THIS POINT = 4.12267 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463669 -0.776901 -0.595158 2 6 0 -1.163621 -1.294398 0.081105 3 6 0 -1.163621 1.294398 0.081105 4 6 0 -2.463669 0.776901 -0.595158 5 1 0 -2.509804 -1.168126 -1.618543 6 1 0 -3.337131 -1.170830 -0.065588 7 1 0 -2.509804 1.168126 -1.618543 8 1 0 -3.337131 1.170830 -0.065587 9 1 0 -1.138535 2.386239 0.114207 10 1 0 -1.138535 -2.386239 0.114208 11 6 0 -0.997149 0.669857 1.446400 12 1 0 -0.788478 1.275915 2.324108 13 6 0 -0.997149 -0.669856 1.446401 14 1 0 -0.788479 -1.275914 2.324108 15 8 0 1.997992 0.000000 0.317805 16 6 0 1.391577 -1.148097 -0.189174 17 8 0 1.861364 -2.235504 -0.006451 18 6 0 1.391577 1.148097 -0.189174 19 8 0 1.861364 2.235504 -0.006451 20 6 0 0.073386 -0.771502 -0.855004 21 1 0 -0.002704 -1.237249 -1.842152 22 6 0 0.073386 0.771502 -0.855004 23 1 0 -0.002703 1.237249 -1.842152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554111 0.000000 3 C 2.537270 2.588796 0.000000 4 C 1.553803 2.537270 1.554111 0.000000 5 H 1.096586 2.171856 3.281012 2.198312 0.000000 6 H 1.094788 2.181956 3.289835 2.199327 1.759588 7 H 2.198312 3.281012 2.171856 1.096586 2.336252 8 H 2.199327 3.289835 2.181956 1.094788 2.926919 9 H 3.502090 3.680871 1.092631 2.202078 4.185250 10 H 2.202078 1.092631 3.680871 3.502090 2.523213 11 C 2.900302 2.397924 1.510562 2.515969 3.880745 12 H 3.942389 3.431952 2.274233 3.402557 4.947807 13 C 2.515970 1.510562 2.397924 2.900302 3.454024 14 H 3.402557 2.274233 3.431953 3.942389 4.303380 15 O 4.619902 3.424513 3.424513 4.619902 5.043232 16 C 3.894294 2.573614 3.545118 4.328205 4.155029 17 O 4.602174 3.169208 4.649560 5.303496 4.779670 18 C 4.328205 3.545119 2.573614 3.894294 4.756969 19 O 5.303496 4.649560 3.169208 4.602174 5.769805 20 C 2.550333 1.637042 2.583492 2.983575 2.722714 21 H 2.797010 2.247201 3.384654 3.415867 2.518001 22 C 2.983575 2.583492 1.637042 2.550333 3.319341 23 H 3.415867 3.384654 2.247201 2.797010 3.481578 6 7 8 9 10 6 H 0.000000 7 H 2.926919 0.000000 8 H 2.341660 1.759588 0.000000 9 H 4.185557 2.523213 2.518605 0.000000 10 H 2.518605 4.185250 4.185557 4.772478 0.000000 11 C 3.339124 3.454024 2.830653 2.177314 3.336832 12 H 4.265305 4.303380 3.495327 2.497803 4.291569 13 C 2.830653 3.880746 3.339124 3.336832 2.177314 14 H 3.495328 4.947807 4.265305 4.291569 2.497803 15 O 5.475525 5.043232 5.475524 3.946313 3.946314 16 C 4.730377 4.756969 5.268147 4.357182 2.833108 17 O 5.306729 5.769805 6.215381 5.511303 3.006106 18 C 5.268147 4.155030 4.730377 2.833108 4.357182 19 O 6.215381 4.779670 5.306729 3.006105 5.511303 20 C 3.523389 3.319341 4.003431 3.518445 2.239531 21 H 3.778756 3.481578 4.480338 4.271665 2.537249 22 C 4.003431 2.722715 3.523389 2.239531 3.518445 23 H 4.480339 2.518002 3.778756 2.537249 4.271665 11 12 13 14 15 11 C 0.000000 12 H 1.086839 0.000000 13 C 1.339713 2.144746 0.000000 14 H 2.144746 2.551829 1.086839 0.000000 15 O 3.270062 3.663008 3.270062 3.663008 0.000000 16 C 3.418489 4.116437 2.934251 3.329499 1.393877 17 O 4.327007 4.978276 3.568351 3.657046 2.263027 18 C 2.934251 3.329499 3.418489 4.116437 1.393877 19 O 3.568350 3.657045 4.327007 4.978276 2.263027 20 C 2.918908 3.878334 2.540244 3.332266 2.382185 21 H 3.929447 4.928606 3.482160 4.239889 3.193585 22 C 2.540244 3.332265 2.918908 3.878334 2.382185 23 H 3.482160 4.239889 3.929447 4.928606 3.193585 16 17 18 19 20 16 C 0.000000 17 O 1.198558 0.000000 18 C 2.296194 3.420942 0.000000 19 O 3.420942 4.471009 1.198559 0.000000 20 C 1.524067 2.461749 2.421945 3.599860 0.000000 21 H 2.164325 2.800189 3.219663 4.347938 1.094153 22 C 2.421945 3.599860 1.524067 2.461749 1.543005 23 H 3.219663 4.347938 2.164325 2.800189 2.239494 21 22 23 21 H 0.000000 22 C 2.239494 0.000000 23 H 2.474498 1.094153 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): 1.2746742 0.8956424 0.6675967 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 828.4358173284 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000342 0.000000 0.000244 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.751729277 A.U. after 13 cycles NFock= 13 Conv=0.85D-09 -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=274643706. 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= 1.50D-01 9.54D-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= 6.42D-03 2.49D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.27D-05 1.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-07 5.56D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.51D-10 1.90D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.69D-13 6.82D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.43D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 0.003531720 0.000040996 -0.000064747 2 6 0.012379581 0.002659470 -0.010381090 3 6 0.012379517 -0.002659442 -0.010381041 4 6 0.003531710 -0.000040991 -0.000064749 5 1 -0.000659868 -0.000034147 0.000069822 6 1 0.000994097 -0.000099891 0.000947647 7 1 -0.000659865 0.000034148 0.000069822 8 1 0.000994093 0.000099891 0.000947642 9 1 0.000826456 -0.000228067 -0.000763845 10 1 0.000826460 0.000228070 -0.000763849 11 6 0.001294811 -0.000258162 -0.003534994 12 1 -0.002443072 0.000163470 -0.000080340 13 6 0.001294824 0.000258167 -0.003535011 14 1 -0.002443071 -0.000163470 -0.000080343 15 8 0.003506870 -0.000000006 -0.009358433 16 6 -0.004771791 0.000059867 0.004962117 17 8 -0.000416933 0.001505549 -0.001820941 18 6 -0.004771785 -0.000059873 0.004962101 19 8 -0.000416936 -0.001505554 -0.001820939 20 6 -0.012230179 -0.001557287 0.014575431 21 1 -0.000258248 0.000786636 0.000770175 22 6 -0.012230144 0.001557267 0.014575392 23 1 -0.000258247 -0.000786639 0.000770172 ------------------------------------------------------------------- Cartesian Forces: Max 0.014575431 RMS 0.004734345 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 = 0.000006242 at pt 28 Maximum DWI gradient std dev = 0.005703804 at pt 72 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27466 NET REACTION COORDINATE UP TO THIS POINT = 4.39733 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.459588 -0.776890 -0.595102 2 6 0 -1.151799 -1.292277 0.071296 3 6 0 -1.151798 1.292277 0.071295 4 6 0 -2.459588 0.776890 -0.595102 5 1 0 -2.517555 -1.168884 -1.617721 6 1 0 -3.325215 -1.171607 -0.053769 7 1 0 -2.517556 1.168884 -1.617721 8 1 0 -3.325214 1.171607 -0.053768 9 1 0 -1.128431 2.384233 0.105164 10 1 0 -1.128432 -2.384233 0.105165 11 6 0 -0.996187 0.669534 1.442211 12 1 0 -0.819283 1.278809 2.324684 13 6 0 -0.996187 -0.669534 1.442212 14 1 0 -0.819283 -1.278809 2.324684 15 8 0 2.001271 0.000000 0.309682 16 6 0 1.386436 -1.147919 -0.183701 17 8 0 1.860781 -2.234296 -0.007953 18 6 0 1.386436 1.147919 -0.183701 19 8 0 1.860781 2.234296 -0.007953 20 6 0 0.061882 -0.772517 -0.840220 21 1 0 -0.005558 -1.227865 -1.833225 22 6 0 0.061882 0.772517 -0.840220 23 1 0 -0.005558 1.227864 -1.833225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555642 0.000000 3 C 2.536897 2.584553 0.000000 4 C 1.553780 2.536897 1.555642 0.000000 5 H 1.096708 2.175614 3.282587 2.198896 0.000000 6 H 1.094602 2.180353 3.287872 2.199771 1.760190 7 H 2.198896 3.282587 2.175614 1.096708 2.337768 8 H 2.199771 3.287872 2.180353 1.094602 2.928508 9 H 3.500721 3.676739 1.092731 2.201340 4.186005 10 H 2.201340 1.092731 3.676739 3.500721 2.524890 11 C 2.895571 2.398401 1.513748 2.510719 3.880403 12 H 3.929586 3.434939 2.277829 3.386395 4.941446 13 C 2.510720 1.513748 2.398401 2.895571 3.453563 14 H 3.386395 2.277829 3.434939 3.929586 4.294039 15 O 4.617516 3.415942 3.415941 4.617516 5.049848 16 C 3.885719 2.555093 3.530186 4.320421 4.159087 17 O 4.597212 3.157422 4.638818 5.298827 4.785006 18 C 4.320421 3.530186 2.555092 3.885719 4.760792 19 O 5.298827 4.638818 3.157422 4.597212 5.774324 20 C 2.533360 1.604379 2.562665 2.969605 2.723070 21 H 2.785424 2.223784 3.360383 3.402095 2.521914 22 C 2.969605 2.562665 1.604379 2.533360 3.320699 23 H 3.402095 3.360384 2.223784 2.785424 3.478645 6 7 8 9 10 6 H 0.000000 7 H 2.928508 0.000000 8 H 2.343214 1.760190 0.000000 9 H 4.182716 2.524890 2.514274 0.000000 10 H 2.514274 4.186005 4.182716 4.768465 0.000000 11 C 3.324474 3.453563 2.813255 2.178388 3.336267 12 H 4.235714 4.294039 3.456620 2.498760 4.294149 13 C 2.813255 3.880403 3.324474 3.336267 2.178388 14 H 3.456620 4.941446 4.235713 4.294149 2.498760 15 O 5.465914 5.049848 5.465913 3.939725 3.939725 16 C 4.713501 4.760792 5.253260 4.345584 2.817175 17 O 5.293954 5.774324 6.204581 5.502635 2.995107 18 C 5.253260 4.159087 4.713501 2.817174 4.345584 19 O 6.204581 4.785006 5.293954 2.995107 5.502635 20 C 3.500029 3.320699 3.983785 3.503664 2.215452 21 H 3.766928 3.478646 4.465876 4.250346 2.520989 22 C 3.983785 2.723070 3.500029 2.215451 3.503665 23 H 4.465876 2.521914 3.766928 2.520989 4.250346 11 12 13 14 15 11 C 0.000000 12 H 1.086862 0.000000 13 C 1.339069 2.146181 0.000000 14 H 2.146181 2.557618 1.086862 0.000000 15 O 3.273478 3.694741 3.273478 3.694741 0.000000 16 C 3.409343 4.128705 2.923925 3.342802 1.392540 17 O 4.324058 4.996583 3.565631 3.679252 2.261130 18 C 2.923925 3.342802 3.409343 4.128705 1.392540 19 O 3.565630 3.679251 4.324058 4.996583 2.261130 20 C 2.899744 3.873113 2.517858 3.324064 2.383335 21 H 3.912793 4.922780 3.467212 4.237092 3.182305 22 C 2.517858 3.324064 2.899744 3.873113 2.383335 23 H 3.467212 4.237092 3.912793 4.922780 3.182305 16 17 18 19 20 16 C 0.000000 17 O 1.198376 0.000000 18 C 2.295839 3.419835 0.000000 19 O 3.419835 4.468593 1.198376 0.000000 20 C 1.525250 2.462824 2.423538 3.601337 0.000000 21 H 2.159854 2.797811 3.209817 4.336058 1.094509 22 C 2.423538 3.601337 1.525250 2.462824 1.545034 23 H 3.209817 4.336058 2.159854 2.797811 2.234308 21 22 23 21 H 0.000000 22 C 2.234308 0.000000 23 H 2.455729 1.094509 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): 1.2794262 0.8997642 0.6691654 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 830.0285917079 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000388 0.000000 0.000272 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.754484906 A.U. after 13 cycles NFock= 13 Conv=0.80D-09 -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=274643706. 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= 1.50D-01 9.44D-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= 6.39D-03 2.51D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.15D-05 1.28D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-07 5.77D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.36D-10 1.93D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.46D-13 6.45D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 0.003102356 -0.000055202 0.000117664 2 6 0.006996628 0.000776046 -0.005730120 3 6 0.006996585 -0.000776025 -0.005730088 4 6 0.003102345 0.000055207 0.000117662 5 1 -0.000424579 -0.000047249 0.000097206 6 1 0.000734811 0.000001856 0.000655637 7 1 -0.000424576 0.000047249 0.000097206 8 1 0.000734807 -0.000001856 0.000655633 9 1 0.000584715 -0.000077766 -0.000505328 10 1 0.000584718 0.000077768 -0.000505331 11 6 0.000396347 0.000037447 -0.002962577 12 1 -0.001913740 -0.000004148 -0.000208598 13 6 0.000396363 -0.000037443 -0.002962594 14 1 -0.001913738 0.000004148 -0.000208600 15 8 0.003626652 -0.000000005 -0.008500578 16 6 -0.003656184 0.000194515 0.004067696 17 8 -0.000855297 0.001163777 -0.001478034 18 6 -0.003656179 -0.000194522 0.004067681 19 8 -0.000855300 -0.001163784 -0.001478034 20 6 -0.006647297 -0.000101532 0.009630197 21 1 -0.000131077 0.000570630 0.000566564 22 6 -0.006647282 0.000101521 0.009630175 23 1 -0.000131076 -0.000570632 0.000566561 ------------------------------------------------------------------- Cartesian Forces: Max 0.009630197 RMS 0.003050142 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 = 0.000005350 at pt 28 Maximum DWI gradient std dev = 0.009872607 at pt 73 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27428 NET REACTION COORDINATE UP TO THIS POINT = 4.67161 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454129 -0.777051 -0.594664 2 6 0 -1.142282 -1.292148 0.063735 3 6 0 -1.142282 1.292148 0.063735 4 6 0 -2.454129 0.777051 -0.594664 5 1 0 -2.524353 -1.170179 -1.616165 6 1 0 -3.312737 -1.170783 -0.041880 7 1 0 -2.524353 1.170179 -1.616165 8 1 0 -3.312737 1.170784 -0.041880 9 1 0 -1.118265 2.384128 0.096939 10 1 0 -1.118265 -2.384128 0.096940 11 6 0 -0.996832 0.669404 1.436967 12 1 0 -0.856100 1.280411 2.324760 13 6 0 -0.996832 -0.669404 1.436967 14 1 0 -0.856100 -1.280410 2.324760 15 8 0 2.007229 0.000000 0.297721 16 6 0 1.380784 -1.147367 -0.176994 17 8 0 1.859101 -2.233047 -0.009703 18 6 0 1.380784 1.147367 -0.176994 19 8 0 1.859101 2.233047 -0.009703 20 6 0 0.053298 -0.772074 -0.825510 21 1 0 -0.006325 -1.217858 -1.823590 22 6 0 0.053298 0.772074 -0.825510 23 1 0 -0.006325 1.217858 -1.823591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555557 0.000000 3 C 2.536931 2.584296 0.000000 4 C 1.554102 2.536931 1.555557 0.000000 5 H 1.096789 2.178776 3.285611 2.200023 0.000000 6 H 1.094441 2.176410 3.284519 2.199281 1.760660 7 H 2.200023 3.285611 2.178776 1.096789 2.340358 8 H 2.199281 3.284518 2.176410 1.094441 2.929169 9 H 3.500843 3.676504 1.092748 2.201259 4.188664 10 H 2.201259 1.092748 3.676504 3.500843 2.526951 11 C 2.888507 2.398876 1.514837 2.502564 3.878015 12 H 3.912784 3.436887 2.279094 3.366022 4.931465 13 C 2.502564 1.514837 2.398876 2.888507 3.450465 14 H 3.366022 2.279094 3.436887 3.912784 4.280901 15 O 4.615612 3.412303 3.412303 4.615612 5.056433 16 C 3.875325 2.538656 3.517818 4.310962 4.161950 17 O 4.589778 3.146265 4.630410 5.292148 4.788014 18 C 4.310962 3.517818 2.538656 3.875325 4.763646 19 O 5.292148 4.630410 3.146265 4.589778 5.777312 20 C 2.518036 1.578178 2.545816 2.956395 2.725418 21 H 2.774224 2.204068 3.339540 3.388461 2.527007 22 C 2.956395 2.545816 1.578178 2.518036 3.322915 23 H 3.388461 3.339540 2.204068 2.774224 3.476523 6 7 8 9 10 6 H 0.000000 7 H 2.929169 0.000000 8 H 2.341567 1.760660 0.000000 9 H 4.179997 2.526951 2.511410 0.000000 10 H 2.511410 4.188664 4.179996 4.768255 0.000000 11 C 3.307067 3.450465 2.793167 2.179609 3.336836 12 H 4.200524 4.280901 3.412926 2.500021 4.296598 13 C 2.793167 3.878015 3.307067 3.336836 2.179609 14 H 3.412926 4.931465 4.200524 4.296598 2.500021 15 O 5.457847 5.056433 5.457847 3.936126 3.936126 16 C 4.695524 4.763647 5.236527 4.334944 2.801761 17 O 5.279900 5.777312 6.191527 5.494942 2.983104 18 C 5.236527 4.161950 4.695523 2.801761 4.334944 19 O 6.191527 4.788014 5.279900 2.983104 5.494942 20 C 3.478970 3.322915 3.964714 3.490714 2.195949 21 H 3.756204 3.476523 4.451119 4.230738 2.506997 22 C 3.964714 2.725419 3.478970 2.195949 3.490714 23 H 4.451119 2.527007 3.756204 2.506997 4.230738 11 12 13 14 15 11 C 0.000000 12 H 1.086881 0.000000 13 C 1.338808 2.147035 0.000000 14 H 2.147035 2.560821 1.086881 0.000000 15 O 3.281823 3.734567 3.281823 3.734567 0.000000 16 C 3.399792 4.142044 2.913139 3.358590 1.390769 17 O 4.321276 5.016614 3.562891 3.705341 2.258971 18 C 2.913138 3.358589 3.399792 4.142044 1.390769 19 O 3.562890 3.705341 4.321276 5.016614 2.258971 20 C 2.880874 3.868320 2.496421 3.318074 2.382350 21 H 3.895394 4.916531 3.451542 4.234955 3.168207 22 C 2.496421 3.318073 2.880874 3.868320 2.382350 23 H 3.451542 4.234955 3.895394 4.916531 3.168207 16 17 18 19 20 16 C 0.000000 17 O 1.198113 0.000000 18 C 2.294734 3.418182 0.000000 19 O 3.418182 4.466094 1.198113 0.000000 20 C 1.524348 2.461891 2.422199 3.599614 0.000000 21 H 2.154140 2.792957 3.198381 4.321891 1.094734 22 C 2.422199 3.599613 1.524348 2.461891 1.544148 23 H 3.198381 4.321891 2.154140 2.792957 2.227004 21 22 23 21 H 0.000000 22 C 2.227004 0.000000 23 H 2.435716 1.094734 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): 1.2843619 0.9039812 0.6706262 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 831.6756919154 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.02D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000436 0.000000 0.000317 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.756104198 A.U. after 13 cycles NFock= 13 Conv=0.66D-09 -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=274643706. 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= 1.49D-01 9.34D-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= 6.33D-03 2.50D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.16D-05 1.24D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-07 5.85D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-10 1.94D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.23D-13 5.80D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.002036600 -0.000124269 0.000209197 2 6 0.002320749 -0.000554204 -0.001723039 3 6 0.002320730 0.000554215 -0.001723025 4 6 0.002036591 0.000124273 0.000209195 5 1 -0.000153631 -0.000028243 0.000089032 6 1 0.000373780 0.000061910 0.000284713 7 1 -0.000153630 0.000028243 0.000089031 8 1 0.000373777 -0.000061910 0.000284710 9 1 0.000270977 0.000032910 -0.000200293 10 1 0.000270979 -0.000032909 -0.000200294 11 6 -0.000775576 0.000235438 -0.001543923 12 1 -0.001178662 -0.000186148 -0.000293843 13 6 -0.000775561 -0.000235434 -0.001543935 14 1 -0.001178660 0.000186148 -0.000293844 15 8 0.003746445 -0.000000004 -0.006766811 16 6 -0.001745583 0.000252476 0.002426085 17 8 -0.001219737 0.000486866 -0.000771749 18 6 -0.001745581 -0.000252481 0.002426075 19 8 -0.001219738 -0.000486873 -0.000771751 20 6 -0.001846885 0.000497505 0.004594868 21 1 0.000044753 0.000297775 0.000312369 22 6 -0.001846888 -0.000497507 0.004594864 23 1 0.000044752 -0.000297776 0.000312369 ------------------------------------------------------------------- Cartesian Forces: Max 0.006766811 RMS 0.001560199 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 = 0.000002995 at pt 33 Maximum DWI gradient std dev = 0.020935897 at pt 49 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27248 NET REACTION COORDINATE UP TO THIS POINT = 4.94409 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.448392 -0.777472 -0.594208 2 6 0 -1.137525 -1.294589 0.060975 3 6 0 -1.137525 1.294589 0.060975 4 6 0 -2.448392 0.777472 -0.594208 5 1 0 -2.526415 -1.171092 -1.614946 6 1 0 -3.303970 -1.168614 -0.035178 7 1 0 -2.526415 1.171092 -1.614946 8 1 0 -3.303970 1.168614 -0.035178 9 1 0 -1.111641 2.386523 0.093282 10 1 0 -1.111641 -2.386523 0.093283 11 6 0 -1.002954 0.669470 1.433232 12 1 0 -0.894800 1.279399 2.326079 13 6 0 -1.002954 -0.669469 1.433232 14 1 0 -0.894800 -1.279398 2.326079 15 8 0 2.020284 0.000000 0.279099 16 6 0 1.377826 -1.146509 -0.171308 17 8 0 1.855115 -2.233191 -0.010332 18 6 0 1.377826 1.146509 -0.171308 19 8 0 1.855115 2.233191 -0.010332 20 6 0 0.050311 -0.770785 -0.813131 21 1 0 -0.002544 -1.210120 -1.814599 22 6 0 0.050311 0.770785 -0.813132 23 1 0 -0.002544 1.210120 -1.814599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554042 0.000000 3 C 2.537927 2.589179 0.000000 4 C 1.554943 2.537927 1.554042 0.000000 5 H 1.096782 2.180133 3.288968 2.201111 0.000000 6 H 1.094313 2.172233 3.281783 2.198131 1.760757 7 H 2.201111 3.288968 2.180133 1.096782 2.342183 8 H 2.198131 3.281783 2.172233 1.094313 2.928222 9 H 3.502914 3.681345 1.092718 2.201952 4.192404 10 H 2.201952 1.092718 3.681345 3.502914 2.529210 11 C 2.879834 2.399734 1.513926 2.492282 3.872982 12 H 3.895182 3.437299 2.278123 3.345692 4.919223 13 C 2.492282 1.513926 2.399734 2.879834 3.444408 14 H 3.345692 2.278123 3.437299 3.895182 4.266800 15 O 4.619111 3.419839 3.419839 4.619111 5.062740 16 C 3.867167 2.530390 3.512821 4.303544 4.162667 17 O 4.580415 3.137189 4.626685 5.284427 4.785462 18 C 4.303544 3.512821 2.530390 3.867167 4.764291 19 O 5.284427 4.626685 3.137189 4.580415 5.775962 20 C 2.508284 1.565052 2.537871 2.947633 2.728125 21 H 2.767438 2.193877 3.328593 3.379652 2.532056 22 C 2.947633 2.537871 1.565052 2.508284 3.324652 23 H 3.379652 3.328593 2.193877 2.767438 3.475623 6 7 8 9 10 6 H 0.000000 7 H 2.928222 0.000000 8 H 2.337228 1.760757 0.000000 9 H 4.178733 2.529210 2.511197 0.000000 10 H 2.511197 4.192404 4.178733 4.773046 0.000000 11 C 3.290813 3.444408 2.774896 2.180723 3.338618 12 H 4.168021 4.266800 3.375190 2.501625 4.297835 13 C 2.774896 3.872982 3.290813 3.338618 2.180723 14 H 3.375190 4.919222 4.168021 4.297835 2.501625 15 O 5.460046 5.062740 5.460046 3.941951 3.941951 16 C 4.683827 4.764291 5.224705 4.330101 2.793759 17 O 5.267836 5.775962 6.179729 5.491278 2.972522 18 C 5.224705 4.162667 4.683827 2.793759 4.330101 19 O 6.179729 4.785462 5.267836 2.972522 5.491278 20 C 3.466219 3.324652 3.951921 3.484295 2.186853 21 H 3.750663 3.475623 4.441186 4.219710 2.500806 22 C 3.951921 2.728126 3.466219 2.186853 3.484295 23 H 4.441186 2.532057 3.750663 2.500806 4.219710 11 12 13 14 15 11 C 0.000000 12 H 1.086686 0.000000 13 C 1.338939 2.146383 0.000000 14 H 2.146383 2.558797 1.086686 0.000000 15 O 3.304569 3.784799 3.304569 3.784799 0.000000 16 C 3.397122 4.157740 2.910366 3.379265 1.389281 17 O 4.321790 5.035785 3.563378 3.732368 2.257918 18 C 2.910365 3.379265 3.397122 4.157740 1.389281 19 O 3.563377 3.732368 4.321790 5.035785 2.257918 20 C 2.868771 3.866669 2.483099 3.317614 2.380729 21 H 3.883565 4.913150 3.441152 4.236288 3.152744 22 C 2.483099 3.317614 2.868771 3.866669 2.380729 23 H 3.441152 4.236288 3.883565 4.913150 3.152744 16 17 18 19 20 16 C 0.000000 17 O 1.197746 0.000000 18 C 2.293019 3.417030 0.000000 19 O 3.417030 4.466382 1.197746 0.000000 20 C 1.521645 2.457730 2.418730 3.595230 0.000000 21 H 2.147062 2.784412 3.187402 4.308442 1.094873 22 C 2.418730 3.595230 1.521645 2.457730 1.541570 23 H 3.187402 4.308441 2.147062 2.784412 2.220296 21 22 23 21 H 0.000000 22 C 2.220296 0.000000 23 H 2.420240 1.094873 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): 1.2875049 0.9064373 0.6709968 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 832.6954266009 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= 7.94D-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= -0.000435 0.000000 0.000326 Rot= 1.000000 0.000000 0.000116 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.756864862 A.U. after 13 cycles NFock= 13 Conv=0.67D-09 -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=274643706. 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= 1.49D-01 9.30D-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= 6.25D-03 2.47D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.57D-05 1.22D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.34D-07 5.84D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-10 1.95D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-13 5.70D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.72D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.000694778 -0.000079240 -0.000069725 2 6 0.000233985 -0.000445923 0.000099409 3 6 0.000233978 0.000445927 0.000099414 4 6 0.000694774 0.000079242 -0.000069728 5 1 0.000019313 0.000002168 0.000011546 6 1 0.000073612 0.000024097 0.000009356 7 1 0.000019313 -0.000002168 0.000011545 8 1 0.000073611 -0.000024097 0.000009355 9 1 0.000047533 0.000031057 -0.000007138 10 1 0.000047534 -0.000031057 -0.000007139 11 6 -0.001495517 0.000201940 0.000097587 12 1 -0.000492279 -0.000186258 -0.000216059 13 6 -0.001495506 -0.000201938 0.000097583 14 1 -0.000492277 0.000186257 -0.000216059 15 8 0.003479293 -0.000000002 -0.004659792 16 6 0.000139195 0.000089316 0.000550765 17 8 -0.001046712 -0.000331009 0.000216175 18 6 0.000139193 -0.000089318 0.000550764 19 8 -0.001046711 0.000331004 0.000216172 20 6 0.000025937 0.000202489 0.001513417 21 1 0.000060511 0.000077053 0.000124566 22 6 0.000025933 -0.000202487 0.001513421 23 1 0.000060511 -0.000077052 0.000124567 ------------------------------------------------------------------- Cartesian Forces: Max 0.004659792 RMS 0.000837996 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 = 0.000000222 at pt 18 Maximum DWI gradient std dev = 0.040113903 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26474 NET REACTION COORDINATE UP TO THIS POINT = 5.20882 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445524 -0.777779 -0.595739 2 6 0 -1.137246 -1.296064 0.062712 3 6 0 -1.137245 1.296064 0.062712 4 6 0 -2.445524 0.777779 -0.595739 5 1 0 -2.522658 -1.171047 -1.616665 6 1 0 -3.302360 -1.167879 -0.037991 7 1 0 -2.522658 1.171047 -1.616665 8 1 0 -3.302360 1.167880 -0.037992 9 1 0 -1.110616 2.387960 0.094946 10 1 0 -1.110616 -2.387960 0.094946 11 6 0 -1.013503 0.669546 1.434765 12 1 0 -0.922105 1.278409 2.329776 13 6 0 -1.013503 -0.669546 1.434765 14 1 0 -0.922105 -1.278409 2.329776 15 8 0 2.037947 0.000000 0.257156 16 6 0 1.380225 -1.146572 -0.170670 17 8 0 1.850927 -2.235647 -0.007501 18 6 0 1.380225 1.146571 -0.170670 19 8 0 1.850927 2.235647 -0.007502 20 6 0 0.050701 -0.770123 -0.805276 21 1 0 -0.000414 -1.206974 -1.808058 22 6 0 0.050701 0.770123 -0.805276 23 1 0 -0.000414 1.206974 -1.808058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553631 0.000000 3 C 2.538892 2.592128 0.000000 4 C 1.555558 2.538892 1.553631 0.000000 5 H 1.096768 2.180666 3.290337 2.201401 0.000000 6 H 1.094271 2.171242 3.281597 2.197916 1.760726 7 H 2.201401 3.290337 2.180666 1.096768 2.342095 8 H 2.197916 3.281597 2.171242 1.094271 2.927580 9 H 3.504415 3.684261 1.092696 2.202659 4.194044 10 H 2.202659 1.092696 3.684261 3.504415 2.530682 11 C 2.875479 2.400305 1.513396 2.487035 3.869956 12 H 3.886817 3.437117 2.277317 3.336176 4.912840 13 C 2.487035 1.513396 2.400305 2.875479 3.440971 14 H 3.336176 2.277317 3.437117 3.886817 4.260011 15 O 4.629674 3.435031 3.435031 4.629674 5.067709 16 C 3.866917 2.532681 3.515479 4.303506 4.162210 17 O 4.575029 3.133197 4.626779 5.280743 4.780274 18 C 4.303505 3.515479 2.532681 3.866917 4.763901 19 O 5.280743 4.626779 3.133196 4.575029 5.772626 20 C 2.505015 1.562445 2.536484 2.944664 2.727868 21 H 2.762696 2.190914 3.325262 3.374541 2.529750 22 C 2.944664 2.536484 1.562445 2.505015 3.323954 23 H 3.374541 3.325262 2.190914 2.762696 3.471791 6 7 8 9 10 6 H 0.000000 7 H 2.927580 0.000000 8 H 2.335759 1.760726 0.000000 9 H 4.179163 2.530682 2.511973 0.000000 10 H 2.511973 4.194044 4.179163 4.775920 0.000000 11 C 3.283901 3.440971 2.766986 2.181168 3.339594 12 H 4.154066 4.260011 3.359189 2.502220 4.297937 13 C 2.766986 3.869956 3.283901 3.339594 2.181168 14 H 3.359189 4.912840 4.154065 4.297937 2.502220 15 O 5.474480 5.067709 5.474480 3.955011 3.955011 16 C 4.684512 4.763901 5.225025 4.332176 2.795691 17 O 5.262834 5.772627 6.175863 5.491718 2.967227 18 C 5.225025 4.162210 4.684512 2.795690 4.332176 19 O 6.175863 4.780274 5.262834 2.967226 5.491718 20 C 3.462651 3.323954 3.948113 3.483180 2.185509 21 H 3.746667 3.471791 4.435754 4.216340 2.499740 22 C 3.948113 2.727868 3.462651 2.185509 3.483181 23 H 4.435754 2.529751 3.746667 2.499740 4.216340 11 12 13 14 15 11 C 0.000000 12 H 1.086330 0.000000 13 C 1.339092 2.145676 0.000000 14 H 2.145676 2.556818 1.086330 0.000000 15 O 3.338623 3.833013 3.338623 3.833013 0.000000 16 C 3.406705 4.175342 2.921457 3.401519 1.389338 17 O 4.327267 5.049867 3.569001 3.750850 2.259012 18 C 2.921457 3.401519 3.406705 4.175342 1.389338 19 O 3.569000 3.750850 4.327267 5.049867 2.259012 20 C 2.867571 3.869287 2.482021 3.321634 2.381386 21 H 3.881183 4.914093 3.439634 4.239845 3.142739 22 C 2.482021 3.321634 2.867571 3.869287 2.381386 23 H 3.439634 4.239845 3.881183 4.914093 3.142739 16 17 18 19 20 16 C 0.000000 17 O 1.197610 0.000000 18 C 2.293143 3.418711 0.000000 19 O 3.418711 4.471293 1.197610 0.000000 20 C 1.520550 2.454591 2.417453 3.593315 0.000000 21 H 2.142627 2.779862 3.182197 4.303615 1.094999 22 C 2.417453 3.593315 1.520550 2.454591 1.540247 23 H 3.182197 4.303615 2.142627 2.779862 2.217453 21 22 23 21 H 0.000000 22 C 2.217453 0.000000 23 H 2.413949 1.094999 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): 1.2871731 0.9053700 0.6697459 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 832.5284771727 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= 8.00D-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= -0.000380 0.000000 0.000188 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.757307217 A.U. after 13 cycles NFock= 13 Conv=0.52D-09 -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=274643706. 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= 1.50D-01 9.32D-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= 6.22D-03 2.48D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-05 1.23D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-07 5.86D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-10 1.96D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.93D-13 5.82D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-16 1.65D-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 0.000231466 -0.000023610 -0.000296493 2 6 -0.000084488 -0.000078249 0.000332305 3 6 -0.000084492 0.000078250 0.000332307 4 6 0.000231464 0.000023610 -0.000296495 5 1 0.000052387 0.000000620 -0.000028687 6 1 -0.000000691 0.000002271 -0.000056460 7 1 0.000052387 -0.000000621 -0.000028688 8 1 -0.000000691 -0.000002271 -0.000056460 9 1 -0.000004681 0.000005935 0.000026884 10 1 -0.000004681 -0.000005935 0.000026884 11 6 -0.001283089 0.000047149 0.000419802 12 1 -0.000238996 -0.000045615 -0.000027637 13 6 -0.001283084 -0.000047149 0.000419800 14 1 -0.000238995 0.000045615 -0.000027637 15 8 0.002685584 -0.000000001 -0.003700433 16 6 0.000488409 -0.000059354 -0.000063956 17 8 -0.000576686 -0.000378910 0.000657487 18 6 0.000488409 0.000059353 -0.000063955 19 8 -0.000576683 0.000378909 0.000657484 20 6 0.000068227 0.000060041 0.000825943 21 1 0.000005349 0.000023141 0.000061030 22 6 0.000068226 -0.000060039 0.000825946 23 1 0.000005349 -0.000023141 0.000061030 ------------------------------------------------------------------- Cartesian Forces: Max 0.003700433 RMS 0.000647405 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 = 0.000000100 at pt 34 Maximum DWI gradient std dev = 0.017498450 at pt 35 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27144 NET REACTION COORDINATE UP TO THIS POINT = 5.48026 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443888 -0.777922 -0.598714 2 6 0 -1.138411 -1.296438 0.065667 3 6 0 -1.138411 1.296438 0.065667 4 6 0 -2.443888 0.777922 -0.598714 5 1 0 -2.516673 -1.171001 -1.620051 6 1 0 -3.303297 -1.167796 -0.044797 7 1 0 -2.516673 1.171001 -1.620051 8 1 0 -3.303297 1.167796 -0.044797 9 1 0 -1.111702 2.388314 0.098096 10 1 0 -1.111702 -2.388314 0.098096 11 6 0 -1.023977 0.669574 1.438244 12 1 0 -0.942872 1.278300 2.334249 13 6 0 -1.023977 -0.669574 1.438244 14 1 0 -0.942872 -1.278300 2.334249 15 8 0 2.055141 0.000000 0.233637 16 6 0 1.383795 -1.147157 -0.172031 17 8 0 1.848102 -2.238004 -0.002452 18 6 0 1.383795 1.147157 -0.172031 19 8 0 1.848102 2.238004 -0.002452 20 6 0 0.050904 -0.769841 -0.798693 21 1 0 -0.001040 -1.204956 -1.802358 22 6 0 0.050905 0.769841 -0.798693 23 1 0 -0.001040 1.204956 -1.802358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553876 0.000000 3 C 2.539417 2.592876 0.000000 4 C 1.555843 2.539417 1.553876 0.000000 5 H 1.096786 2.181052 3.290822 2.201528 0.000000 6 H 1.094262 2.171515 3.281978 2.198004 1.760742 7 H 2.201528 3.290822 2.181052 1.096786 2.342003 8 H 2.198004 3.281978 2.171515 1.094262 2.927486 9 H 3.505041 3.684992 1.092684 2.203096 4.194604 10 H 2.203096 1.092684 3.684992 3.505041 2.531368 11 C 2.874124 2.400472 1.513281 2.485374 3.868983 12 H 3.883731 3.437146 2.277065 3.332522 4.910440 13 C 2.485374 1.513281 2.400472 2.874124 3.439875 14 H 3.332522 2.277065 3.437146 3.883731 4.257329 15 O 4.641038 3.450759 3.450759 4.641038 5.070393 16 C 3.869051 2.537777 3.519827 4.305711 4.160647 17 O 4.572587 3.132164 4.627762 5.279443 4.775603 18 C 4.305711 3.519827 2.537777 3.869051 4.762801 19 O 5.279443 4.627762 3.132164 4.572587 5.769680 20 C 2.502808 1.561696 2.535962 2.942712 2.725438 21 H 2.756560 2.188950 3.322665 3.368690 2.522459 22 C 2.942712 2.535962 1.561696 2.502808 3.321740 23 H 3.368690 3.322665 2.188950 2.756560 3.465086 6 7 8 9 10 6 H 0.000000 7 H 2.927486 0.000000 8 H 2.335592 1.760742 0.000000 9 H 4.179644 2.531368 2.512603 0.000000 10 H 2.512603 4.194604 4.179644 4.776629 0.000000 11 C 3.281865 3.439875 2.764585 2.181229 3.339816 12 H 4.149078 4.257329 3.353159 2.502202 4.298016 13 C 2.764585 3.868983 3.281864 3.339816 2.181229 14 H 3.353159 4.910440 4.149078 4.298016 2.502202 15 O 5.491277 5.070393 5.491277 3.968792 3.968792 16 C 4.688864 4.762801 5.229151 4.335900 2.800169 17 O 5.261563 5.769680 6.175611 5.493029 2.965323 18 C 5.229151 4.160647 4.688864 2.800168 4.335900 19 O 6.175611 4.775603 5.261563 2.965323 5.493029 20 C 3.460837 3.321740 3.946322 3.482791 2.185255 21 H 3.741029 3.465086 4.429884 4.213892 2.499126 22 C 3.946322 2.725438 3.460837 2.185255 3.482791 23 H 4.429884 2.522459 3.741029 2.499126 4.213892 11 12 13 14 15 11 C 0.000000 12 H 1.086255 0.000000 13 C 1.339148 2.145604 0.000000 14 H 2.145604 2.556600 1.086255 0.000000 15 O 3.373481 3.877460 3.373481 3.877460 0.000000 16 C 3.419191 4.192572 2.935718 3.422282 1.389691 17 O 4.333411 5.061037 3.575530 3.764404 2.259925 18 C 2.935718 3.422282 3.419191 4.192572 1.389691 19 O 3.575530 3.764404 4.333411 5.061037 2.259925 20 C 2.869002 3.872699 2.483809 3.325875 2.382294 21 H 3.880949 4.915803 3.440136 4.243105 3.134497 22 C 2.483809 3.325875 2.869002 3.872699 2.382294 23 H 3.440136 4.243105 3.880949 4.915803 3.134497 16 17 18 19 20 16 C 0.000000 17 O 1.197616 0.000000 18 C 2.294314 3.421060 0.000000 19 O 3.421060 4.476007 1.197616 0.000000 20 C 1.520418 2.453451 2.417475 3.593195 0.000000 21 H 2.139877 2.779600 3.179335 4.302669 1.095156 22 C 2.417475 3.593195 1.520417 2.453451 1.539683 23 H 3.179335 4.302669 2.139877 2.779600 2.215822 21 22 23 21 H 0.000000 22 C 2.215822 0.000000 23 H 2.409912 1.095156 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): 1.2860999 0.9031403 0.6681409 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 832.0449334217 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= -0.000352 0.000000 0.000102 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.757655790 A.U. after 13 cycles NFock= 13 Conv=0.52D-09 -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=274643706. 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= 1.50D-01 9.36D-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= 6.46D-03 2.51D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.61D-05 1.23D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-07 5.86D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.96D-10 1.97D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-13 5.89D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-16 1.73D-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 0.000131883 -0.000013866 -0.000306969 2 6 -0.000141676 -0.000020700 0.000302561 3 6 -0.000141678 0.000020700 0.000302561 4 6 0.000131883 0.000013865 -0.000306970 5 1 0.000050618 0.000001536 -0.000023864 6 1 -0.000005243 0.000001496 -0.000062971 7 1 0.000050619 -0.000001536 -0.000023864 8 1 -0.000005244 -0.000001496 -0.000062971 9 1 -0.000012782 0.000001682 0.000025884 10 1 -0.000012782 -0.000001682 0.000025884 11 6 -0.000948235 0.000015632 0.000361667 12 1 -0.000150100 -0.000015392 0.000006233 13 6 -0.000948233 -0.000015632 0.000361666 14 1 -0.000150100 0.000015392 0.000006233 15 8 0.001955989 0.000000000 -0.003081271 16 6 0.000405323 -0.000077894 -0.000116459 17 8 -0.000317556 -0.000179665 0.000701280 18 6 0.000405324 0.000077894 -0.000116458 19 8 -0.000317553 0.000179665 0.000701278 20 6 0.000015878 0.000027473 0.000608546 21 1 -0.000006107 0.000015012 0.000044728 22 6 0.000015878 -0.000027471 0.000608548 23 1 -0.000006107 -0.000015012 0.000044728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081271 RMS 0.000514354 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 = 0.000000036 at pt 73 Maximum DWI gradient std dev = 0.011019047 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27453 NET REACTION COORDINATE UP TO THIS POINT = 5.75479 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442548 -0.778022 -0.602120 2 6 0 -1.140074 -1.296656 0.068809 3 6 0 -1.140074 1.296656 0.068809 4 6 0 -2.442548 0.778022 -0.602120 5 1 0 -2.510110 -1.170976 -1.623877 6 1 0 -3.304880 -1.167789 -0.052717 7 1 0 -2.510110 1.170976 -1.623877 8 1 0 -3.304880 1.167790 -0.052717 9 1 0 -1.113497 2.388520 0.101505 10 1 0 -1.113497 -2.388520 0.101505 11 6 0 -1.033779 0.669592 1.441904 12 1 0 -0.960702 1.278327 2.338578 13 6 0 -1.033779 -0.669591 1.441904 14 1 0 -0.960702 -1.278327 2.338578 15 8 0 2.071451 0.000000 0.208888 16 6 0 1.387252 -1.147735 -0.173741 17 8 0 1.846101 -2.239639 0.003814 18 6 0 1.387252 1.147735 -0.173741 19 8 0 1.846101 2.239639 0.003814 20 6 0 0.050720 -0.769715 -0.792359 21 1 0 -0.002485 -1.203081 -1.796890 22 6 0 0.050720 0.769714 -0.792360 23 1 0 -0.002485 1.203081 -1.796890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554209 0.000000 3 C 2.539857 2.593312 0.000000 4 C 1.556044 2.539857 1.554209 0.000000 5 H 1.096798 2.181280 3.291108 2.201623 0.000000 6 H 1.094248 2.172040 3.282475 2.198100 1.760742 7 H 2.201623 3.291108 2.181280 1.096798 2.341952 8 H 2.198100 3.282475 2.172040 1.094248 2.927461 9 H 3.505489 3.685417 1.092676 2.203444 4.194935 10 H 2.203444 1.092676 3.685417 3.505489 2.531775 11 C 2.873717 2.400587 1.513241 2.484839 3.868625 12 H 3.882286 3.437232 2.276919 3.330747 4.909257 13 C 2.484839 1.513241 2.400587 2.873717 3.439470 14 H 3.330747 2.276919 3.437232 3.882286 4.255965 15 O 4.651800 3.466242 3.466242 4.651800 5.071580 16 C 3.871378 2.543303 3.524381 4.308065 4.158470 17 O 4.571213 3.132201 4.628915 5.278820 4.771582 18 C 4.308065 3.524381 2.543303 3.871378 4.761171 19 O 5.278820 4.628914 3.132201 4.571213 5.766997 20 C 2.500529 1.561176 2.535644 2.940760 2.722184 21 H 2.749920 2.187167 3.320185 3.362463 2.513792 22 C 2.940759 2.535644 1.561176 2.500529 3.318969 23 H 3.362463 3.320185 2.187167 2.749920 3.457495 6 7 8 9 10 6 H 0.000000 7 H 2.927461 0.000000 8 H 2.335579 1.760742 0.000000 9 H 4.180105 2.531775 2.513190 0.000000 10 H 2.513190 4.194935 4.180105 4.777039 0.000000 11 C 3.281427 3.439470 2.764054 2.181224 3.339921 12 H 4.146920 4.255965 3.350474 2.502073 4.298093 13 C 2.764054 3.868625 3.281427 3.339921 2.181224 14 H 3.350474 4.909257 4.146920 4.298093 2.502073 15 O 5.507913 5.071580 5.507913 3.982518 3.982518 16 C 4.693736 4.761171 5.233776 4.339886 2.805183 17 O 5.261622 5.766997 6.176275 5.494417 2.964950 18 C 5.233776 4.158470 4.693736 2.805183 4.339886 19 O 6.176275 4.771582 5.261621 2.964950 5.494417 20 C 3.459131 3.318969 3.944749 3.482648 2.185160 21 H 3.734863 3.457495 4.423684 4.211633 2.498703 22 C 3.944749 2.722184 3.459131 2.185160 3.482648 23 H 4.423684 2.513792 3.734863 2.498703 4.211633 11 12 13 14 15 11 C 0.000000 12 H 1.086242 0.000000 13 C 1.339183 2.145635 0.000000 14 H 2.145635 2.556654 1.086242 0.000000 15 O 3.407512 3.919649 3.407512 3.919649 0.000000 16 C 3.431382 4.208375 2.949631 3.441176 1.389903 17 O 4.338829 5.070045 3.581461 3.775366 2.260270 18 C 2.949631 3.441176 3.431382 4.208375 1.389903 19 O 3.581460 3.775365 4.338829 5.070044 2.260270 20 C 2.870484 3.875593 2.485578 3.329329 2.382920 21 H 3.880755 4.917079 3.440635 4.245696 3.125982 22 C 2.485578 3.329329 2.870483 3.875593 2.382920 23 H 3.440635 4.245696 3.880755 4.917079 3.125982 16 17 18 19 20 16 C 0.000000 17 O 1.197632 0.000000 18 C 2.295471 3.422919 0.000000 19 O 3.422919 4.479278 1.197632 0.000000 20 C 1.520495 2.453154 2.417772 3.593535 0.000000 21 H 2.137532 2.781053 3.176841 4.302572 1.095317 22 C 2.417772 3.593535 1.520495 2.453154 1.539429 23 H 3.176841 4.302572 2.137532 2.781053 2.214461 21 22 23 21 H 0.000000 22 C 2.214461 0.000000 23 H 2.406162 1.095317 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): 1.2852154 0.9007159 0.6665722 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 831.5483746108 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= 8.17D-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= -0.000325 0.000000 0.000067 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.757927101 A.U. after 13 cycles NFock= 13 Conv=0.58D-09 -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=274643706. 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= 1.50D-01 9.49D-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= 6.83D-03 2.54D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.20D-05 1.23D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.77D-07 6.15D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-10 1.99D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.23D-13 5.94D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.11D-16 1.84D-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 0.000083680 -0.000011302 -0.000240882 2 6 -0.000126123 -0.000012854 0.000226343 3 6 -0.000126124 0.000012854 0.000226343 4 6 0.000083680 0.000011302 -0.000240883 5 1 0.000038651 0.000002124 -0.000014914 6 1 -0.000002360 0.000001882 -0.000051390 7 1 0.000038651 -0.000002125 -0.000014914 8 1 -0.000002360 -0.000001883 -0.000051390 9 1 -0.000012081 0.000001067 0.000019463 10 1 -0.000012081 -0.000001067 0.000019463 11 6 -0.000668720 0.000008550 0.000260254 12 1 -0.000099195 -0.000009154 0.000006353 13 6 -0.000668719 -0.000008550 0.000260254 14 1 -0.000099195 0.000009154 0.000006353 15 8 0.001349304 0.000000000 -0.002428333 16 6 0.000313925 -0.000060845 -0.000086748 17 8 -0.000197512 -0.000046198 0.000616959 18 6 0.000313926 0.000060845 -0.000086748 19 8 -0.000197510 0.000046198 0.000616958 20 6 0.000000262 0.000016799 0.000445614 21 1 -0.000005179 0.000011203 0.000033115 22 6 0.000000262 -0.000016798 0.000445614 23 1 -0.000005179 -0.000011203 0.000033115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428333 RMS 0.000390194 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 = 0.000000049 at pt 96 Maximum DWI gradient std dev = 0.013146809 at pt 48 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27478 NET REACTION COORDINATE UP TO THIS POINT = 6.02957 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441384 -0.778110 -0.605492 2 6 0 -1.141864 -1.296864 0.071824 3 6 0 -1.141864 1.296864 0.071824 4 6 0 -2.441384 0.778110 -0.605493 5 1 0 -2.503761 -1.170954 -1.627630 6 1 0 -3.306578 -1.167791 -0.060579 7 1 0 -2.503760 1.170954 -1.627630 8 1 0 -3.306578 1.167791 -0.060579 9 1 0 -1.115500 2.388718 0.104809 10 1 0 -1.115500 -2.388718 0.104810 11 6 0 -1.042953 0.669606 1.445358 12 1 0 -0.976793 1.278358 2.342553 13 6 0 -1.042953 -0.669606 1.445358 14 1 0 -0.976793 -1.278357 2.342554 15 8 0 2.086997 0.000000 0.183296 16 6 0 1.390530 -1.148208 -0.175532 17 8 0 1.844428 -2.240690 0.011032 18 6 0 1.390530 1.148207 -0.175532 19 8 0 1.844428 2.240690 0.011032 20 6 0 0.050375 -0.769657 -0.786301 21 1 0 -0.004067 -1.201252 -1.791705 22 6 0 0.050375 0.769657 -0.786301 23 1 0 -0.004067 1.201251 -1.791705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554547 0.000000 3 C 2.540281 2.593728 0.000000 4 C 1.556220 2.540281 1.554547 0.000000 5 H 1.096805 2.181458 3.291357 2.201705 0.000000 6 H 1.094231 2.172596 3.282993 2.198186 1.760731 7 H 2.201705 3.291357 2.181458 1.096805 2.341908 8 H 2.198186 3.282993 2.172596 1.094231 2.927438 9 H 3.505895 3.685824 1.092670 2.203759 4.195221 10 H 2.203759 1.092670 3.685824 3.505895 2.532107 11 C 2.873583 2.400704 1.513218 2.484627 3.868446 12 H 3.881374 3.437328 2.276797 3.329602 4.908474 13 C 2.484627 1.513218 2.400704 2.873583 3.439268 14 H 3.329602 2.276797 3.437328 3.881374 4.255058 15 O 4.661960 3.481354 3.481354 4.661961 5.072045 16 C 3.873681 2.548785 3.528821 4.310352 4.156273 17 O 4.570277 3.132482 4.629895 5.278394 4.768259 18 C 4.310352 3.528821 2.548785 3.873681 4.759474 19 O 5.278394 4.629894 3.132482 4.570276 5.764657 20 C 2.498325 1.560692 2.535413 2.938901 2.718912 21 H 2.743476 2.185512 3.317816 3.356410 2.505255 22 C 2.938901 2.535413 1.560692 2.498325 3.316235 23 H 3.356410 3.317816 2.185512 2.743476 3.450035 6 7 8 9 10 6 H 0.000000 7 H 2.927438 0.000000 8 H 2.335583 1.760731 0.000000 9 H 4.180542 2.532107 2.513730 0.000000 10 H 2.513730 4.195221 4.180542 4.777436 0.000000 11 C 3.281444 3.439268 2.764061 2.181210 3.340012 12 H 4.145671 4.255058 3.348905 2.501927 4.298160 13 C 2.764061 3.868446 3.281444 3.340012 2.181210 14 H 3.348905 4.908474 4.145671 4.298160 2.501927 15 O 5.523935 5.072045 5.523935 3.996013 3.996013 16 C 4.698555 4.759474 5.238309 4.343802 2.810274 17 O 5.262043 5.764657 6.177033 5.495579 2.965110 18 C 5.238309 4.156273 4.698555 2.810274 4.343802 19 O 6.177033 4.768259 5.262043 2.965110 5.495579 20 C 3.457501 3.316235 3.943287 3.482625 2.185109 21 H 3.728873 3.450035 4.417662 4.209505 2.498425 22 C 3.943287 2.718912 3.457501 2.185109 3.482625 23 H 4.417662 2.505255 3.728873 2.498425 4.209505 11 12 13 14 15 11 C 0.000000 12 H 1.086239 0.000000 13 C 1.339212 2.145670 0.000000 14 H 2.145670 2.556715 1.086239 0.000000 15 O 3.440604 3.960227 3.440604 3.960227 0.000000 16 C 3.442901 4.222936 2.962799 3.458600 1.390037 17 O 4.343280 5.077300 3.586442 3.784358 2.260355 18 C 2.962799 3.458600 3.442901 4.222936 1.390037 19 O 3.586442 3.784358 4.343280 5.077300 2.260355 20 C 2.871784 3.878037 2.487102 3.332203 2.383342 21 H 3.880459 4.918003 3.441003 4.247851 3.117079 22 C 2.487102 3.332203 2.871784 3.878037 2.383342 23 H 3.441003 4.247851 3.880459 4.918003 3.117079 16 17 18 19 20 16 C 0.000000 17 O 1.197642 0.000000 18 C 2.296415 3.424245 0.000000 19 O 3.424245 4.481380 1.197642 0.000000 20 C 1.520643 2.453223 2.418110 3.593961 0.000000 21 H 2.135352 2.783384 3.174409 4.302761 1.095480 22 C 2.418110 3.593961 1.520643 2.453223 1.539314 23 H 3.174409 4.302761 2.135352 2.783384 2.213206 21 22 23 21 H 0.000000 22 C 2.213206 0.000000 23 H 2.402503 1.095480 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): 1.2845820 0.8983037 0.6650973 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 831.0792806777 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= 8.25D-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= -0.000304 0.000000 0.000052 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.758123780 A.U. after 13 cycles NFock= 13 Conv=0.58D-09 -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=274643706. 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= 1.50D-01 9.61D-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= 7.22D-03 2.56D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.85D-05 1.23D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-07 6.48D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.33D-10 2.10D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.42D-13 5.99D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000049104 -0.000008748 -0.000157287 2 6 -0.000087517 -0.000008111 0.000147474 3 6 -0.000087517 0.000008111 0.000147474 4 6 0.000049104 0.000008747 -0.000157287 5 1 0.000024771 0.000002064 -0.000007010 6 1 0.000000813 0.000001820 -0.000034858 7 1 0.000024771 -0.000002064 -0.000007010 8 1 0.000000813 -0.000001820 -0.000034858 9 1 -0.000008705 0.000000668 0.000012427 10 1 -0.000008705 -0.000000668 0.000012427 11 6 -0.000430774 0.000005656 0.000164583 12 1 -0.000061823 -0.000006822 0.000001405 13 6 -0.000430774 -0.000005656 0.000164583 14 1 -0.000061823 0.000006822 0.000001405 15 8 0.000824220 0.000000000 -0.001741694 16 6 0.000236388 -0.000047887 -0.000049913 17 8 -0.000137226 0.000038560 0.000479426 18 6 0.000236388 0.000047887 -0.000049913 19 8 -0.000137225 -0.000038560 0.000479425 20 6 0.000004869 0.000012929 0.000292617 21 1 -0.000002012 0.000007721 0.000021983 22 6 0.000004869 -0.000012929 0.000292618 23 1 -0.000002012 -0.000007721 0.000021983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741694 RMS 0.000270747 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 = 0.000000064 at pt 45 Maximum DWI gradient std dev = 0.018627936 at pt 145 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27481 NET REACTION COORDINATE UP TO THIS POINT = 6.30438 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440381 -0.778192 -0.608593 2 6 0 -1.143583 -1.297067 0.074568 3 6 0 -1.143583 1.297067 0.074568 4 6 0 -2.440381 0.778192 -0.608593 5 1 0 -2.498016 -1.170933 -1.631055 6 1 0 -3.308172 -1.167793 -0.067803 7 1 0 -2.498016 1.170932 -1.631055 8 1 0 -3.308172 1.167793 -0.067803 9 1 0 -1.117454 2.388913 0.107845 10 1 0 -1.117454 -2.388913 0.107845 11 6 0 -1.051402 0.669618 1.448467 12 1 0 -0.991418 1.278382 2.346087 13 6 0 -1.051402 -0.669618 1.448467 14 1 0 -0.991418 -1.278382 2.346087 15 8 0 2.101824 0.000000 0.156963 16 6 0 1.393614 -1.148558 -0.177398 17 8 0 1.842743 -2.241240 0.019296 18 6 0 1.393614 1.148558 -0.177398 19 8 0 1.842743 2.241240 0.019296 20 6 0 0.049991 -0.769636 -0.780708 21 1 0 -0.005585 -1.199488 -1.786973 22 6 0 0.049991 0.769636 -0.780708 23 1 0 -0.005585 1.199488 -1.786973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554871 0.000000 3 C 2.540687 2.594134 0.000000 4 C 1.556383 2.540687 1.554871 0.000000 5 H 1.096812 2.181639 3.291605 2.201780 0.000000 6 H 1.094214 2.173114 3.283481 2.198265 1.760715 7 H 2.201780 3.291605 2.181639 1.096812 2.341865 8 H 2.198265 3.283481 2.173114 1.094214 2.927413 9 H 3.506276 3.686222 1.092665 2.204051 4.195500 10 H 2.204051 1.092665 3.686222 3.506276 2.532430 11 C 2.873484 2.400822 1.513205 2.484461 3.868304 12 H 3.880608 3.437425 2.276687 3.328636 4.907814 13 C 2.484461 1.513205 2.400822 2.873484 3.439108 14 H 3.328636 2.276687 3.437425 3.880608 4.254297 15 O 4.671540 3.495975 3.495975 4.671540 5.072142 16 C 3.875903 2.553999 3.532979 4.312518 4.154324 17 O 4.569454 3.132517 4.630423 5.277913 4.765649 18 C 4.312518 3.532979 2.553999 3.875903 4.757935 19 O 5.277913 4.630423 3.132517 4.569454 5.762705 20 C 2.496328 1.560224 2.535228 2.937235 2.715966 21 H 2.737572 2.184009 3.315594 3.350825 2.497467 22 C 2.937235 2.535228 1.560224 2.496328 3.313795 23 H 3.350825 3.315594 2.184009 2.737572 3.443170 6 7 8 9 10 6 H 0.000000 7 H 2.927413 0.000000 8 H 2.335586 1.760715 0.000000 9 H 4.180939 2.532430 2.514206 0.000000 10 H 2.514206 4.195500 4.180939 4.777825 0.000000 11 C 3.281488 3.439108 2.764103 2.181193 3.340095 12 H 4.144633 4.254297 3.347603 2.501777 4.298216 13 C 2.764103 3.868304 3.281488 3.340095 2.181193 14 H 3.347602 4.907814 4.144633 4.298216 2.501777 15 O 5.539162 5.072142 5.539162 4.009123 4.009123 16 C 4.703102 4.757935 5.242546 4.347473 2.815192 17 O 5.262300 5.762705 6.177460 5.496264 2.965200 18 C 5.242546 4.154324 4.703102 2.815192 4.347473 19 O 6.177460 4.765649 5.262300 2.965200 5.496264 20 C 3.456012 3.313795 3.941970 3.482655 2.185065 21 H 3.723389 3.443170 4.412102 4.207518 2.498263 22 C 3.941970 2.715966 3.456012 2.185065 3.482655 23 H 4.412102 2.497467 3.723390 2.498263 4.207518 11 12 13 14 15 11 C 0.000000 12 H 1.086238 0.000000 13 C 1.339236 2.145698 0.000000 14 H 2.145698 2.556764 1.086238 0.000000 15 O 3.472637 3.999334 3.472637 3.999334 0.000000 16 C 3.453593 4.236318 2.975050 3.474652 1.390160 17 O 4.346458 5.082732 3.590070 3.791243 2.260361 18 C 2.975050 3.474652 3.453593 4.236318 1.390160 19 O 3.590070 3.791243 4.346458 5.082732 2.260361 20 C 2.872932 3.880175 2.488432 3.334696 2.383607 21 H 3.880124 4.918728 3.441303 4.249738 3.107866 22 C 2.488432 3.334696 2.872932 3.880175 2.383607 23 H 3.441303 4.249738 3.880124 4.918728 3.107866 16 17 18 19 20 16 C 0.000000 17 O 1.197647 0.000000 18 C 2.297116 3.425075 0.000000 19 O 3.425075 4.482480 1.197647 0.000000 20 C 1.520818 2.453484 2.418424 3.594348 0.000000 21 H 2.133327 2.786426 3.172036 4.303200 1.095642 22 C 2.418424 3.594348 1.520818 2.453484 1.539273 23 H 3.172036 4.303200 2.133327 2.786426 2.212037 21 22 23 21 H 0.000000 22 C 2.212037 0.000000 23 H 2.398976 1.095642 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): 1.2841877 0.8960062 0.6637559 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 830.6500854920 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= 8.33D-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= -0.000282 0.000000 0.000043 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.758248774 A.U. after 13 cycles NFock= 13 Conv=0.58D-09 -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=274643706. 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= 1.50D-01 9.71D-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= 7.62D-03 2.59D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.55D-05 1.24D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-07 6.76D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.54D-10 2.24D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.63D-13 6.04D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.46D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000023074 -0.000005928 -0.000078104 2 6 -0.000044877 -0.000003699 0.000076786 3 6 -0.000044877 0.000003699 0.000076786 4 6 0.000023074 0.000005928 -0.000078104 5 1 0.000012149 0.000001705 -0.000000839 6 1 0.000003182 0.000001482 -0.000018619 7 1 0.000012149 -0.000001705 -0.000000839 8 1 0.000003182 -0.000001482 -0.000018619 9 1 -0.000004763 0.000000295 0.000006006 10 1 -0.000004763 -0.000000295 0.000006006 11 6 -0.000219926 0.000003975 0.000082020 12 1 -0.000030665 -0.000005484 -0.000003827 13 6 -0.000219926 -0.000003975 0.000082020 14 1 -0.000030665 0.000005484 -0.000003827 15 8 0.000356531 0.000000000 -0.001039811 16 6 0.000168175 -0.000043703 -0.000012509 17 8 -0.000099394 0.000098728 0.000304644 18 6 0.000168175 0.000043703 -0.000012509 19 8 -0.000099393 -0.000098727 0.000304643 20 6 0.000013722 0.000010952 0.000152570 21 1 0.000001057 0.000004438 0.000011780 22 6 0.000013722 -0.000010951 0.000152570 23 1 0.000001057 -0.000004438 0.000011780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039811 RMS 0.000156218 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 = 0.000000060 at pt 77 Maximum DWI gradient std dev = 0.031902982 at pt 195 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27477 NET REACTION COORDINATE UP TO THIS POINT = 6.57915 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439592 -0.778264 -0.611106 2 6 0 -1.145022 -1.297258 0.076817 3 6 0 -1.145022 1.297258 0.076817 4 6 0 -2.439592 0.778264 -0.611106 5 1 0 -2.493388 -1.170911 -1.633820 6 1 0 -3.309485 -1.167792 -0.073685 7 1 0 -2.493388 1.170910 -1.633820 8 1 0 -3.309485 1.167792 -0.073685 9 1 0 -1.119105 2.389093 0.110377 10 1 0 -1.119105 -2.389093 0.110377 11 6 0 -1.058422 0.669628 1.450996 12 1 0 -1.003562 1.278402 2.348930 13 6 0 -1.058422 -0.669628 1.450996 14 1 0 -1.003562 -1.278402 2.348930 15 8 0 2.115792 0.000000 0.129839 16 6 0 1.396338 -1.148765 -0.179405 17 8 0 1.840515 -2.241279 0.029130 18 6 0 1.396338 1.148765 -0.179405 19 8 0 1.840515 2.241279 0.029129 20 6 0 0.049594 -0.769645 -0.776045 21 1 0 -0.006969 -1.197868 -1.783121 22 6 0 0.049594 0.769645 -0.776045 23 1 0 -0.006969 1.197868 -1.783121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555155 0.000000 3 C 2.541052 2.594516 0.000000 4 C 1.556529 2.541052 1.555155 0.000000 5 H 1.096817 2.181819 3.291842 2.201845 0.000000 6 H 1.094197 2.173549 3.283904 2.198334 1.760695 7 H 2.201845 3.291842 2.181819 1.096817 2.341821 8 H 2.198334 3.283904 2.173549 1.094197 2.927382 9 H 3.506620 3.686595 1.092658 2.204313 4.195772 10 H 2.204313 1.092658 3.686595 3.506620 2.532755 11 C 2.873375 2.400938 1.513204 2.484290 3.868177 12 H 3.879932 3.437518 2.276590 3.327782 4.907240 13 C 2.484290 1.513204 2.400938 2.873375 3.438967 14 H 3.327782 2.276590 3.437518 3.879932 4.253637 15 O 4.680408 3.509785 3.509785 4.680408 5.072086 16 C 3.877886 2.558556 3.536550 4.314415 4.152804 17 O 4.568329 3.131593 4.630005 5.277012 4.763801 18 C 4.314415 3.536550 2.558556 3.877886 4.756699 19 O 5.277012 4.630004 3.131593 4.568329 5.761176 20 C 2.494660 1.559761 2.535067 2.935860 2.713586 21 H 2.732644 2.182753 3.313636 3.346098 2.491043 22 C 2.935860 2.535067 1.559761 2.494660 3.311840 23 H 3.346098 3.313636 2.182753 2.732644 3.437394 6 7 8 9 10 6 H 0.000000 7 H 2.927382 0.000000 8 H 2.335584 1.760695 0.000000 9 H 4.181277 2.532755 2.514602 0.000000 10 H 2.514602 4.195772 4.181277 4.778187 0.000000 11 C 3.281470 3.438967 2.764074 2.181170 3.340167 12 H 4.143695 4.253637 3.346428 2.501621 4.298254 13 C 2.764074 3.868177 3.281470 3.340167 2.181170 14 H 3.346428 4.907240 4.143695 4.298254 2.501621 15 O 5.553268 5.072086 5.553268 4.021530 4.021530 16 C 4.707049 4.756699 5.246178 4.350617 2.819546 17 O 5.261696 5.761176 6.176960 5.496025 2.964422 18 C 5.246178 4.152804 4.707049 2.819546 4.350617 19 O 6.176960 4.763801 5.261696 2.964422 5.496025 20 C 3.454742 3.311840 3.940861 3.482704 2.184997 21 H 3.718829 3.437394 4.407395 4.205766 2.498239 22 C 3.940861 2.713586 3.454742 2.184997 3.482704 23 H 4.407395 2.491043 3.718829 2.498239 4.205766 11 12 13 14 15 11 C 0.000000 12 H 1.086233 0.000000 13 C 1.339255 2.145720 0.000000 14 H 2.145720 2.556804 1.086233 0.000000 15 O 3.502783 4.035969 3.502783 4.035968 0.000000 16 C 3.462746 4.247721 2.985570 3.488381 1.390290 17 O 4.347288 5.085115 3.591048 3.794388 2.260365 18 C 2.985570 3.488381 3.462746 4.247721 1.390290 19 O 3.591048 3.794388 4.347288 5.085115 2.260365 20 C 2.873833 3.881894 2.489460 3.336681 2.383727 21 H 3.879769 4.919243 3.441526 4.251298 3.098454 22 C 2.489460 3.336681 2.873833 3.881894 2.383727 23 H 3.441526 4.251298 3.879769 4.919243 3.098454 16 17 18 19 20 16 C 0.000000 17 O 1.197650 0.000000 18 C 2.297531 3.425373 0.000000 19 O 3.425373 4.482557 1.197650 0.000000 20 C 1.520997 2.453856 2.418677 3.594630 0.000000 21 H 2.131570 2.790369 3.169837 4.304089 1.095800 22 C 2.418677 3.594630 1.520997 2.453856 1.539290 23 H 3.169837 4.304088 2.131570 2.790369 2.210997 21 22 23 21 H 0.000000 22 C 2.210997 0.000000 23 H 2.395735 1.095800 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): 1.2840642 0.8940374 0.6626624 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 830.2939525249 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= 8.41D-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= -0.000239 0.000000 0.000030 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.758304997 A.U. after 13 cycles NFock= 13 Conv=0.56D-09 -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=274643706. 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= 1.50D-01 9.80D-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= 8.03D-03 2.61D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.30D-05 1.32D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-07 6.96D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.78D-10 2.38D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-13 6.31D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.66D-16 2.12D-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 0.000003726 -0.000002779 -0.000012877 2 6 -0.000007441 0.000000120 0.000019815 3 6 -0.000007441 -0.000000120 0.000019815 4 6 0.000003726 0.000002779 -0.000012877 5 1 0.000002001 0.000001116 0.000002966 6 1 0.000004066 0.000000907 -0.000004713 7 1 0.000002001 -0.000001116 0.000002966 8 1 0.000004066 -0.000000907 -0.000004713 9 1 -0.000001239 -0.000000040 0.000000802 10 1 -0.000001239 0.000000040 0.000000802 11 6 -0.000042809 0.000002096 0.000016755 12 1 -0.000004934 -0.000003849 -0.000006582 13 6 -0.000042809 -0.000002096 0.000016755 14 1 -0.000004934 0.000003849 -0.000006582 15 8 -0.000054801 0.000000000 -0.000330533 16 6 0.000112631 -0.000055090 0.000026959 17 8 -0.000063426 0.000148904 0.000083205 18 6 0.000112631 0.000055090 0.000026958 19 8 -0.000063425 -0.000148903 0.000083205 20 6 0.000021421 0.000009076 0.000035695 21 1 0.000003403 0.000001549 0.000003243 22 6 0.000021421 -0.000009076 0.000035695 23 1 0.000003403 -0.000001549 0.000003243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330533 RMS 0.000056575 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 = 0.000000059 at pt 177 Maximum DWI gradient std dev = 0.094008013 at pt 603 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27433 NET REACTION COORDINATE UP TO THIS POINT = 6.85348 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000839 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -612.683396 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07491 -6.85348 2 -0.07485 -6.57915 3 -0.07473 -6.30438 4 -0.07453 -6.02957 5 -0.07426 -5.75479 6 -0.07391 -5.48026 7 -0.07346 -5.20882 8 -0.07271 -4.94409 9 -0.07109 -4.67161 10 -0.06833 -4.39733 11 -0.06448 -4.12267 12 -0.05970 -3.84789 13 -0.05421 -3.57307 14 -0.04823 -3.29823 15 -0.04198 -3.02339 16 -0.03566 -2.74854 17 -0.02946 -2.47368 18 -0.02354 -2.19883 19 -0.01808 -1.92397 20 -0.01320 -1.64912 21 -0.00902 -1.37426 22 -0.00562 -1.09941 23 -0.00305 -0.82456 24 -0.00129 -0.54972 25 -0.00030 -0.27490 26 0.00000 0.00000 27 -0.00027 0.27489 28 -0.00098 0.54970 29 -0.00202 0.82452 30 -0.00328 1.09935 31 -0.00468 1.37419 32 -0.00614 1.64903 33 -0.00762 1.92387 34 -0.00908 2.19871 35 -0.01050 2.47356 36 -0.01185 2.74841 37 -0.01313 3.02327 38 -0.01433 3.29812 39 -0.01545 3.57297 40 -0.01649 3.84783 41 -0.01744 4.12268 42 -0.01830 4.39753 43 -0.01910 4.67239 44 -0.01981 4.94724 45 -0.02046 5.22209 46 -0.02105 5.49694 47 -0.02157 5.77180 48 -0.02204 6.04665 49 -0.02246 6.32151 50 -0.02283 6.59636 51 -0.02317 6.87122 52 -0.02346 7.14608 53 -0.02372 7.42095 54 -0.02395 7.69581 55 -0.02415 7.97067 56 -0.02433 8.24553 57 -0.02448 8.52039 58 -0.02462 8.79525 59 -0.02473 9.07010 60 -0.02483 9.34494 61 -0.02491 9.61979 62 -0.02499 9.89462 63 -0.02505 10.16946 64 -0.02510 10.44429 65 -0.02514 10.71911 -------------------------------------------------------------------------- Total number of points: 64 Total number of gradient calculations: 65 Total number of Hessian calculations: 65 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439592 -0.778264 -0.611106 2 6 0 -1.145022 -1.297258 0.076817 3 6 0 -1.145022 1.297258 0.076817 4 6 0 -2.439592 0.778264 -0.611106 5 1 0 -2.493388 -1.170911 -1.633820 6 1 0 -3.309485 -1.167792 -0.073685 7 1 0 -2.493388 1.170910 -1.633820 8 1 0 -3.309485 1.167792 -0.073685 9 1 0 -1.119105 2.389093 0.110377 10 1 0 -1.119105 -2.389093 0.110377 11 6 0 -1.058422 0.669628 1.450996 12 1 0 -1.003562 1.278402 2.348930 13 6 0 -1.058422 -0.669628 1.450996 14 1 0 -1.003562 -1.278402 2.348930 15 8 0 2.115792 0.000000 0.129839 16 6 0 1.396338 -1.148765 -0.179405 17 8 0 1.840515 -2.241279 0.029130 18 6 0 1.396338 1.148765 -0.179405 19 8 0 1.840515 2.241279 0.029129 20 6 0 0.049594 -0.769645 -0.776045 21 1 0 -0.006969 -1.197868 -1.783121 22 6 0 0.049594 0.769645 -0.776045 23 1 0 -0.006969 1.197868 -1.783121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555155 0.000000 3 C 2.541052 2.594516 0.000000 4 C 1.556529 2.541052 1.555155 0.000000 5 H 1.096817 2.181819 3.291842 2.201845 0.000000 6 H 1.094197 2.173549 3.283904 2.198334 1.760695 7 H 2.201845 3.291842 2.181819 1.096817 2.341821 8 H 2.198334 3.283904 2.173549 1.094197 2.927382 9 H 3.506620 3.686595 1.092658 2.204313 4.195772 10 H 2.204313 1.092658 3.686595 3.506620 2.532755 11 C 2.873375 2.400938 1.513204 2.484290 3.868177 12 H 3.879932 3.437518 2.276590 3.327782 4.907240 13 C 2.484290 1.513204 2.400938 2.873375 3.438967 14 H 3.327782 2.276590 3.437518 3.879932 4.253637 15 O 4.680408 3.509785 3.509785 4.680408 5.072086 16 C 3.877886 2.558556 3.536550 4.314415 4.152804 17 O 4.568329 3.131593 4.630005 5.277012 4.763801 18 C 4.314415 3.536550 2.558556 3.877886 4.756699 19 O 5.277012 4.630004 3.131593 4.568329 5.761176 20 C 2.494660 1.559761 2.535067 2.935860 2.713586 21 H 2.732644 2.182753 3.313636 3.346098 2.491043 22 C 2.935860 2.535067 1.559761 2.494660 3.311840 23 H 3.346098 3.313636 2.182753 2.732644 3.437394 6 7 8 9 10 6 H 0.000000 7 H 2.927382 0.000000 8 H 2.335584 1.760695 0.000000 9 H 4.181277 2.532755 2.514602 0.000000 10 H 2.514602 4.195772 4.181277 4.778187 0.000000 11 C 3.281470 3.438967 2.764074 2.181170 3.340167 12 H 4.143695 4.253637 3.346428 2.501621 4.298254 13 C 2.764074 3.868177 3.281470 3.340167 2.181170 14 H 3.346428 4.907240 4.143695 4.298254 2.501621 15 O 5.553268 5.072086 5.553268 4.021530 4.021530 16 C 4.707049 4.756699 5.246178 4.350617 2.819546 17 O 5.261696 5.761176 6.176960 5.496025 2.964422 18 C 5.246178 4.152804 4.707049 2.819546 4.350617 19 O 6.176960 4.763801 5.261696 2.964422 5.496025 20 C 3.454742 3.311840 3.940861 3.482704 2.184997 21 H 3.718829 3.437394 4.407395 4.205766 2.498239 22 C 3.940861 2.713586 3.454742 2.184997 3.482704 23 H 4.407395 2.491043 3.718829 2.498239 4.205766 11 12 13 14 15 11 C 0.000000 12 H 1.086233 0.000000 13 C 1.339255 2.145720 0.000000 14 H 2.145720 2.556804 1.086233 0.000000 15 O 3.502783 4.035969 3.502783 4.035968 0.000000 16 C 3.462746 4.247721 2.985570 3.488381 1.390290 17 O 4.347288 5.085115 3.591048 3.794388 2.260365 18 C 2.985570 3.488381 3.462746 4.247721 1.390290 19 O 3.591048 3.794388 4.347288 5.085115 2.260365 20 C 2.873833 3.881894 2.489460 3.336681 2.383727 21 H 3.879769 4.919243 3.441526 4.251298 3.098454 22 C 2.489460 3.336681 2.873833 3.881894 2.383727 23 H 3.441526 4.251298 3.879769 4.919243 3.098454 16 17 18 19 20 16 C 0.000000 17 O 1.197650 0.000000 18 C 2.297531 3.425373 0.000000 19 O 3.425373 4.482557 1.197650 0.000000 20 C 1.520997 2.453856 2.418677 3.594630 0.000000 21 H 2.131570 2.790369 3.169837 4.304089 1.095800 22 C 2.418677 3.594630 1.520997 2.453856 1.539290 23 H 3.169837 4.304088 2.131570 2.790369 2.210997 21 22 23 21 H 0.000000 22 C 2.210997 0.000000 23 H 2.395735 1.095800 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): 1.2840642 0.8940374 0.6626624 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21861 -19.15850 -19.15850 -10.33437 -10.33435 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21963 -10.21961 -10.20463 Alpha occ. eigenvalues -- -10.20446 -10.20029 -10.19944 -1.13682 -1.07127 Alpha occ. eigenvalues -- -1.03261 -0.89526 -0.79559 -0.78223 -0.76080 Alpha occ. eigenvalues -- -0.68866 -0.63585 -0.63416 -0.61009 -0.57174 Alpha occ. eigenvalues -- -0.54234 -0.51459 -0.50378 -0.48145 -0.46725 Alpha occ. eigenvalues -- -0.46305 -0.43865 -0.43661 -0.43347 -0.42061 Alpha occ. eigenvalues -- -0.41076 -0.40701 -0.39649 -0.37638 -0.37402 Alpha occ. eigenvalues -- -0.34236 -0.33608 -0.32724 -0.31764 -0.30079 Alpha occ. eigenvalues -- -0.27496 -0.26694 Alpha virt. eigenvalues -- -0.02565 -0.00584 -0.00214 0.06355 0.09576 Alpha virt. eigenvalues -- 0.10797 0.12210 0.12770 0.14523 0.14977 Alpha virt. eigenvalues -- 0.15149 0.16185 0.16707 0.17642 0.18461 Alpha virt. eigenvalues -- 0.19492 0.20674 0.21192 0.22585 0.24751 Alpha virt. eigenvalues -- 0.26449 0.26932 0.31848 0.32120 0.34109 Alpha virt. eigenvalues -- 0.37632 0.40330 0.40968 0.43967 0.47283 Alpha virt. eigenvalues -- 0.49210 0.51606 0.54362 0.54912 0.55582 Alpha virt. eigenvalues -- 0.57405 0.59219 0.59703 0.60786 0.61595 Alpha virt. eigenvalues -- 0.61905 0.65365 0.65432 0.65676 0.67668 Alpha virt. eigenvalues -- 0.68352 0.71109 0.72606 0.72696 0.77119 Alpha virt. eigenvalues -- 0.78420 0.79678 0.81182 0.81546 0.83180 Alpha virt. eigenvalues -- 0.83252 0.83641 0.84143 0.85927 0.86007 Alpha virt. eigenvalues -- 0.86831 0.87091 0.90213 0.92172 0.93314 Alpha virt. eigenvalues -- 0.93697 0.96001 0.96712 0.98379 0.99816 Alpha virt. eigenvalues -- 1.00726 1.03832 1.05269 1.08845 1.09468 Alpha virt. eigenvalues -- 1.15563 1.18930 1.19188 1.22772 1.24568 Alpha virt. eigenvalues -- 1.26272 1.33368 1.33989 1.39666 1.40012 Alpha virt. eigenvalues -- 1.42801 1.50627 1.53243 1.55034 1.60595 Alpha virt. eigenvalues -- 1.63166 1.64202 1.67557 1.68938 1.70121 Alpha virt. eigenvalues -- 1.71007 1.71606 1.72533 1.74029 1.74476 Alpha virt. eigenvalues -- 1.76095 1.77987 1.79824 1.80198 1.82498 Alpha virt. eigenvalues -- 1.84828 1.86212 1.87302 1.90117 1.90956 Alpha virt. eigenvalues -- 1.93893 1.96265 1.98079 1.98431 1.99000 Alpha virt. eigenvalues -- 2.01773 2.02852 2.05554 2.08269 2.10866 Alpha virt. eigenvalues -- 2.12858 2.15417 2.22676 2.24251 2.24335 Alpha virt. eigenvalues -- 2.27177 2.27224 2.35828 2.37438 2.40735 Alpha virt. eigenvalues -- 2.42205 2.43219 2.43849 2.46552 2.49350 Alpha virt. eigenvalues -- 2.52574 2.55925 2.61080 2.61486 2.64029 Alpha virt. eigenvalues -- 2.64656 2.68936 2.70893 2.71115 2.73544 Alpha virt. eigenvalues -- 2.74850 2.81037 2.81431 2.85082 2.87210 Alpha virt. eigenvalues -- 2.93664 2.98178 3.00544 3.14347 3.22826 Alpha virt. eigenvalues -- 4.01699 4.08157 4.13600 4.20152 4.28837 Alpha virt. eigenvalues -- 4.37219 4.43879 4.44009 4.54860 4.59582 Alpha virt. eigenvalues -- 4.60652 4.88953 4.94597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074924 0.370304 -0.037340 0.351043 0.362652 0.371620 2 C 0.370304 4.928740 -0.002037 -0.037340 -0.034434 -0.030745 3 C -0.037340 -0.002037 4.928740 0.370304 0.001057 0.001289 4 C 0.351043 -0.037340 0.370304 5.074924 -0.032362 -0.029849 5 H 0.362652 -0.034434 0.001057 -0.032362 0.597739 -0.035086 6 H 0.371620 -0.030745 0.001289 -0.029849 -0.035086 0.572868 7 H -0.032362 0.001057 -0.034434 0.362652 -0.008289 0.004100 8 H -0.029849 0.001289 -0.030745 0.371620 0.004100 -0.009713 9 H 0.004970 -0.000121 0.372720 -0.034542 -0.000141 -0.000124 10 H -0.034542 0.372720 -0.000121 0.004970 -0.001829 -0.002223 11 C -0.029209 -0.049169 0.386599 -0.037990 0.000899 0.001977 12 H -0.000127 0.005367 -0.043087 0.003147 0.000017 -0.000011 13 C -0.037990 0.386599 -0.049169 -0.029209 0.004979 -0.003745 14 H 0.003147 -0.043087 0.005367 -0.000127 -0.000160 0.000454 15 O -0.000095 0.000080 0.000080 -0.000095 0.000001 0.000001 16 C 0.004048 -0.026548 0.000963 -0.000035 0.000096 -0.000107 17 O 0.000057 0.000928 -0.000020 -0.000004 -0.000001 0.000000 18 C -0.000035 0.000963 -0.026548 0.004048 -0.000015 0.000009 19 O -0.000004 -0.000020 0.000928 0.000057 0.000000 0.000000 20 C -0.041372 0.342986 -0.035722 -0.023823 -0.005672 0.004853 21 H -0.005624 -0.024743 0.001747 0.000269 0.004868 0.000040 22 C -0.023823 -0.035722 0.342986 -0.041372 0.001312 0.000344 23 H 0.000269 0.001747 -0.024743 -0.005624 -0.000435 0.000012 7 8 9 10 11 12 1 C -0.032362 -0.029849 0.004970 -0.034542 -0.029209 -0.000127 2 C 0.001057 0.001289 -0.000121 0.372720 -0.049169 0.005367 3 C -0.034434 -0.030745 0.372720 -0.000121 0.386599 -0.043087 4 C 0.362652 0.371620 -0.034542 0.004970 -0.037990 0.003147 5 H -0.008289 0.004100 -0.000141 -0.001829 0.000899 0.000017 6 H 0.004100 -0.009713 -0.000124 -0.002223 0.001977 -0.000011 7 H 0.597739 -0.035086 -0.001829 -0.000141 0.004979 -0.000160 8 H -0.035086 0.572868 -0.002223 -0.000124 -0.003745 0.000454 9 H -0.001829 -0.002223 0.579083 -0.000001 -0.034690 -0.005461 10 H -0.000141 -0.000124 -0.000001 0.579083 0.006273 -0.000120 11 C 0.004979 -0.003745 -0.034690 0.006273 4.954580 0.370530 12 H -0.000160 0.000454 -0.005461 -0.000120 0.370530 0.568105 13 C 0.000899 0.001977 0.006273 -0.034690 0.660142 -0.044403 14 H 0.000017 -0.000011 -0.000120 -0.005461 -0.044403 -0.006348 15 O 0.000001 0.000001 0.000127 0.000127 -0.000153 -0.000023 16 C -0.000015 0.000009 -0.000062 -0.002822 0.001970 -0.000019 17 O 0.000000 0.000000 0.000001 0.004523 -0.000036 0.000000 18 C 0.000096 -0.000107 -0.002822 -0.000062 -0.000159 0.000836 19 O -0.000001 0.000000 0.004523 0.000001 -0.001009 -0.000107 20 C 0.001312 0.000344 0.005750 -0.042549 -0.031835 -0.000146 21 H -0.000435 0.000012 -0.000150 -0.002329 0.000956 0.000018 22 C -0.005672 0.004853 -0.042549 0.005750 -0.035841 0.003271 23 H 0.004868 0.000040 -0.002329 -0.000150 0.004615 -0.000161 13 14 15 16 17 18 1 C -0.037990 0.003147 -0.000095 0.004048 0.000057 -0.000035 2 C 0.386599 -0.043087 0.000080 -0.026548 0.000928 0.000963 3 C -0.049169 0.005367 0.000080 0.000963 -0.000020 -0.026548 4 C -0.029209 -0.000127 -0.000095 -0.000035 -0.000004 0.004048 5 H 0.004979 -0.000160 0.000001 0.000096 -0.000001 -0.000015 6 H -0.003745 0.000454 0.000001 -0.000107 0.000000 0.000009 7 H 0.000899 0.000017 0.000001 -0.000015 0.000000 0.000096 8 H 0.001977 -0.000011 0.000001 0.000009 0.000000 -0.000107 9 H 0.006273 -0.000120 0.000127 -0.000062 0.000001 -0.002822 10 H -0.034690 -0.005461 0.000127 -0.002822 0.004523 -0.000062 11 C 0.660142 -0.044403 -0.000153 0.001970 -0.000036 -0.000159 12 H -0.044403 -0.006348 -0.000023 -0.000019 0.000000 0.000836 13 C 4.954580 0.370530 -0.000153 -0.000159 -0.001009 0.001970 14 H 0.370530 0.568105 -0.000023 0.000836 -0.000107 -0.000019 15 O -0.000153 -0.000023 8.319124 0.218064 -0.065057 0.218064 16 C -0.000159 0.000836 0.218064 4.354968 0.607530 -0.018173 17 O -0.001009 -0.000107 -0.065057 0.607530 7.962526 -0.000102 18 C 0.001970 -0.000019 0.218064 -0.018173 -0.000102 4.354968 19 O -0.000036 0.000000 -0.065057 -0.000102 -0.000029 0.607530 20 C -0.035841 0.003271 -0.092819 0.293472 -0.075966 -0.041758 21 H 0.004615 -0.000161 0.001695 -0.026145 -0.000806 0.003361 22 C -0.031835 -0.000146 -0.092819 -0.041758 0.003304 0.293472 23 H 0.000956 0.000018 0.001695 0.003361 -0.000043 -0.026145 19 20 21 22 23 1 C -0.000004 -0.041372 -0.005624 -0.023823 0.000269 2 C -0.000020 0.342986 -0.024743 -0.035722 0.001747 3 C 0.000928 -0.035722 0.001747 0.342986 -0.024743 4 C 0.000057 -0.023823 0.000269 -0.041372 -0.005624 5 H 0.000000 -0.005672 0.004868 0.001312 -0.000435 6 H 0.000000 0.004853 0.000040 0.000344 0.000012 7 H -0.000001 0.001312 -0.000435 -0.005672 0.004868 8 H 0.000000 0.000344 0.000012 0.004853 0.000040 9 H 0.004523 0.005750 -0.000150 -0.042549 -0.002329 10 H 0.000001 -0.042549 -0.002329 0.005750 -0.000150 11 C -0.001009 -0.031835 0.000956 -0.035841 0.004615 12 H -0.000107 -0.000146 0.000018 0.003271 -0.000161 13 C -0.000036 -0.035841 0.004615 -0.031835 0.000956 14 H 0.000000 0.003271 -0.000161 -0.000146 0.000018 15 O -0.065057 -0.092819 0.001695 -0.092819 0.001695 16 C -0.000102 0.293472 -0.026145 -0.041758 0.003361 17 O -0.000029 -0.075966 -0.000806 0.003304 -0.000043 18 C 0.607530 -0.041758 0.003361 0.293472 -0.026145 19 O 7.962526 0.003304 -0.000043 -0.075966 -0.000806 20 C 0.003304 5.434409 0.346927 0.242944 -0.027239 21 H -0.000043 0.346927 0.549436 -0.027239 -0.005415 22 C -0.075966 0.242944 -0.027239 5.434409 0.346927 23 H -0.000806 -0.027239 -0.005415 0.346927 0.549436 Mulliken charges: 1 1 C -0.270662 2 C -0.128812 3 C -0.128812 4 C -0.270662 5 H 0.140703 6 H 0.154034 7 H 0.140703 8 H 0.154034 9 H 0.153720 10 H 0.153720 11 C -0.125282 12 H 0.148427 13 C -0.125282 14 H 0.148427 15 O -0.442763 16 C 0.630627 17 O -0.435689 18 C 0.630627 19 O -0.435689 20 C -0.224831 21 H 0.179146 22 C -0.224831 23 H 0.179146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024075 2 C 0.024908 3 C 0.024908 4 C 0.024075 11 C 0.023146 13 C 0.023146 15 O -0.442763 16 C 0.630627 17 O -0.435689 18 C 0.630627 19 O -0.435689 20 C -0.045685 22 C -0.045685 APT charges: 1 1 C -1.014157 2 C -0.590624 3 C -0.590624 4 C -1.014157 5 H 0.449167 6 H 0.591522 7 H 0.449167 8 H 0.591522 9 H 0.511110 10 H 0.511110 11 C -0.509202 12 H 0.569897 13 C -0.509202 14 H 0.569897 15 O -0.121718 16 C -0.394734 17 O 0.434173 18 C -0.394734 19 O 0.434173 20 C -0.479319 21 H 0.493025 22 C -0.479319 23 H 0.493025 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026533 2 C -0.079514 3 C -0.079514 4 C 0.026533 11 C 0.060695 13 C 0.060695 15 O -0.121718 16 C -0.394734 17 O 0.434173 18 C -0.394734 19 O 0.434173 20 C 0.013707 22 C 0.013707 Electronic spatial extent (au): = 1860.6388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8013 Y= 0.0000 Z= -1.4673 Tot= 5.0205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9622 YY= -82.7073 ZZ= -68.8042 XY= 0.0000 XZ= -2.1064 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1377 YY= -4.8827 ZZ= 9.0204 XY= 0.0000 XZ= -2.1064 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8820 YYY= 0.0000 ZZZ= 3.0517 XYY= -16.8692 XXY= 0.0000 XXZ= -4.3943 XZZ= 13.5066 YZZ= 0.0000 YYZ= 1.3356 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.4843 YYYY= -841.7412 ZZZZ= -330.9483 XXXY= 0.0000 XXXZ= -11.2383 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -5.5174 ZZZY= 0.0000 XXYY= -378.1890 XXZZ= -263.9525 YYZZ= -175.0904 XXYZ= 0.0000 YYXZ= -7.1149 ZZXY= 0.0000 N-N= 8.302939525249D+02 E-N=-3.087884511716D+03 KE= 6.072017821477D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.892 0.000 190.718 5.163 0.000 126.820 This type of calculation cannot be archived. The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 2 days 23 hours 48 minutes 7.7 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 18:49:18 2014.