Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10006146/Gau-7235.inp" -scrdir="/home/scan-user-1/run/10006146/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7236. 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 30-Nov-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.931791.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=50,calcall) b3lyp/6-31g(d) geom=(connectivity) genchk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=3,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=3,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.93418 -0.70206 1.46076 C -1.31105 -1.36568 0.29751 C -1.31083 1.36546 0.29849 C -0.93399 0.70103 1.46124 H -0.42836 -1.24212 2.25658 H -0.42795 1.24037 2.25741 C -2.39734 -0.77884 -0.58059 H -2.32331 -1.17423 -1.59915 H -3.35706 -1.14219 -0.19002 C -2.39755 0.77939 -0.57959 H -2.32446 1.17606 -1.59772 H -3.35705 1.14201 -0.18779 H -1.15786 2.44013 0.23279 H -1.15844 -2.44038 0.23134 C 0.38175 0.69694 -1.05598 H 0.00513 1.34299 -1.8375 C 0.38188 -0.69701 -1.05596 H 0.00574 -1.34299 -1.83776 C 1.50853 1.14192 -0.20671 C 1.50873 -1.14171 -0.20658 O 1.93668 2.24253 0.01576 O 1.937 -2.24224 0.01606 O 2.06981 0.00018 0.37772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934183 -0.702060 1.460759 2 6 0 -1.311049 -1.365685 0.297508 3 6 0 -1.310831 1.365460 0.298491 4 6 0 -0.933985 0.701032 1.461236 5 1 0 -0.428359 -1.242116 2.256581 6 1 0 -0.427953 1.240369 2.257411 7 6 0 -2.397340 -0.778841 -0.580587 8 1 0 -2.323306 -1.174235 -1.599146 9 1 0 -3.357062 -1.142195 -0.190022 10 6 0 -2.397549 0.779390 -0.579593 11 1 0 -2.324459 1.176058 -1.597724 12 1 0 -3.357052 1.142005 -0.187785 13 1 0 -1.157864 2.440130 0.232795 14 1 0 -1.158438 -2.440379 0.231338 15 6 0 0.381754 0.696939 -1.055977 16 1 0 0.005132 1.342990 -1.837503 17 6 0 0.381880 -0.697008 -1.055956 18 1 0 0.005737 -1.342990 -1.837761 19 6 0 1.508530 1.141919 -0.206713 20 6 0 1.508727 -1.141711 -0.206583 21 8 0 1.936679 2.242534 0.015759 22 8 0 1.937001 -2.242241 0.016062 23 8 0 2.069807 0.000176 0.377716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391250 0.000000 3 C 2.401535 2.731145 0.000000 4 C 1.403092 2.401616 1.391207 0.000000 5 H 1.086670 2.152296 3.378214 2.159642 0.000000 6 H 2.159620 3.378254 2.152322 1.086668 2.482485 7 C 2.512730 1.515079 2.559552 2.915557 3.484398 8 H 3.393468 2.158382 3.328090 3.848737 4.296750 9 H 2.964647 2.115137 3.273231 3.463443 3.817480 10 C 2.915333 2.559518 1.515079 2.512597 4.001009 11 H 3.848962 3.328567 2.158459 3.393568 4.929343 12 H 3.462451 3.272636 2.115045 2.963947 4.498467 13 H 3.381018 3.809446 1.087488 2.140947 4.264601 14 H 2.140915 1.087490 3.809481 3.381049 2.463830 15 C 3.165888 2.991975 2.268556 2.840343 3.922914 16 H 3.992878 3.691547 2.508930 3.489374 4.861297 17 C 2.840053 2.268259 2.992251 3.165797 3.453481 18 H 3.489194 2.508747 3.692238 3.993055 4.118526 19 C 3.485337 3.806881 2.872977 2.990371 3.937382 20 C 2.990172 2.873222 3.806693 3.484848 3.135213 21 O 4.358957 4.862752 3.375725 3.564596 4.770479 22 O 3.564127 3.376002 4.862477 4.358204 3.408094 23 O 3.269568 3.647217 3.646778 3.269248 3.363667 6 7 8 9 10 6 H 0.000000 7 C 4.001241 0.000000 8 H 4.929068 1.095116 0.000000 9 H 4.499580 1.098014 1.747945 0.000000 10 C 3.484308 1.558232 2.204915 2.182869 0.000000 11 H 4.296852 2.204883 2.350294 2.902101 1.095116 12 H 3.816842 2.182886 2.902678 2.284201 1.098020 13 H 2.463994 3.543962 4.216384 4.224724 2.225949 14 H 4.264562 2.225939 2.512112 2.587812 3.543997 15 C 3.453908 3.182339 3.333717 4.255706 2.821039 16 H 4.119031 3.442946 3.437275 4.493850 2.769993 17 C 3.922711 2.820768 2.800148 3.863641 3.183064 18 H 4.861303 2.770113 2.347308 3.750171 3.444309 19 C 3.135533 4.368630 4.688967 5.375076 3.940549 20 C 3.936534 3.940674 4.077348 4.865817 4.369068 21 O 3.408933 5.316771 5.694708 6.286687 4.613108 22 O 4.769196 4.613462 4.679716 5.411069 5.317272 23 O 3.363055 4.634718 4.958494 5.574787 4.634748 11 12 13 14 15 11 H 0.000000 12 H 1.747951 0.000000 13 H 2.511896 2.588135 0.000000 14 H 4.217071 4.224103 4.880509 0.000000 15 C 2.801184 3.864001 2.658960 3.724531 0.000000 16 H 2.347841 3.750499 2.615800 4.466304 1.081670 17 C 3.335590 4.256207 3.724691 2.658767 1.393947 18 H 3.439918 4.495105 4.466896 2.615480 2.216728 19 C 4.077731 4.865619 2.998029 4.487479 1.479487 20 C 4.690484 5.375083 4.487019 2.998680 2.317794 21 O 4.679530 5.410747 3.108432 5.617463 2.440343 22 O 5.696412 6.286626 5.616917 3.109235 3.493828 23 O 4.959299 5.574439 4.048733 4.049605 2.321741 16 17 18 19 20 16 H 0.000000 17 C 2.216832 0.000000 18 H 2.685980 1.081664 0.000000 19 C 2.227131 2.317803 3.330688 0.000000 20 C 3.330831 1.479520 2.227159 2.283630 0.000000 21 O 2.823939 3.493834 4.474378 1.201731 3.418434 22 O 4.474561 2.440362 2.824021 3.418443 1.201730 23 O 3.312587 2.321762 3.312525 1.400060 1.400043 21 22 23 21 O 0.000000 22 O 4.484774 0.000000 23 O 2.275281 2.275272 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2240509 0.8476892 0.6466785 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 813.3591230070 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 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396776 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.54D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-02 4.89D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.41D-07 7.40D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.97D-10 2.87D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.35D-13 8.40D-08. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.88D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20128 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81557 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43823 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29679 -0.27218 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06774 -0.05261 0.01826 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17705 Alpha virt. eigenvalues -- 0.19839 0.21243 0.22066 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27659 0.30571 0.32445 0.38986 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44302 0.45560 0.46119 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55884 0.56249 0.57122 0.59322 0.61789 Alpha virt. eigenvalues -- 0.62011 0.63278 0.64373 0.65598 0.67823 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78679 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82947 0.83576 0.84459 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86574 0.87610 0.89302 0.90773 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94389 0.97256 0.99760 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07563 1.07800 1.08164 Alpha virt. eigenvalues -- 1.14942 1.15943 1.18248 1.19678 1.23764 Alpha virt. eigenvalues -- 1.24276 1.31788 1.35066 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38493 1.40376 1.43687 1.45295 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51620 1.52383 1.61585 1.63365 Alpha virt. eigenvalues -- 1.69143 1.71427 1.72022 1.73008 1.76303 Alpha virt. eigenvalues -- 1.77754 1.77918 1.79643 1.80456 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86525 1.89842 Alpha virt. eigenvalues -- 1.92883 1.95317 1.96029 1.98631 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05343 2.07177 2.08682 2.08813 Alpha virt. eigenvalues -- 2.13514 2.14460 2.22478 2.22560 2.26000 Alpha virt. eigenvalues -- 2.26697 2.29473 2.29539 2.31463 2.37116 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41448 2.42272 2.46730 Alpha virt. eigenvalues -- 2.52137 2.57991 2.58158 2.62349 2.64349 Alpha virt. eigenvalues -- 2.65796 2.67077 2.67365 2.69210 2.69763 Alpha virt. eigenvalues -- 2.72638 2.81356 2.83418 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99339 3.03255 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03887 4.09577 4.10948 4.17761 4.30268 Alpha virt. eigenvalues -- 4.34166 4.40753 4.41728 4.50914 4.54855 Alpha virt. eigenvalues -- 4.55466 4.74081 4.93950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895968 0.546490 -0.042801 0.512263 0.372194 -0.045389 2 C 0.546490 4.989169 -0.021652 -0.042795 -0.047015 0.005499 3 C -0.042801 -0.021652 4.989211 0.546477 0.005501 -0.047017 4 C 0.512263 -0.042795 0.546477 4.895972 -0.045388 0.372197 5 H 0.372194 -0.047015 0.005501 -0.045388 0.557655 -0.006169 6 H -0.045389 0.005499 -0.047017 0.372197 -0.006169 0.557656 7 C -0.031218 0.372812 -0.031947 -0.028373 0.005056 -0.000087 8 H 0.003592 -0.033846 0.001397 0.000743 -0.000151 0.000013 9 H -0.005798 -0.035586 0.001685 0.001665 -0.000088 -0.000002 10 C -0.028363 -0.031958 0.372825 -0.031226 -0.000087 0.005056 11 H 0.000742 0.001404 -0.033825 0.003595 0.000012 -0.000151 12 H 0.001670 0.001679 -0.035611 -0.005812 -0.000002 -0.000088 13 H 0.006671 0.000227 0.364728 -0.038226 -0.000121 -0.006575 14 H -0.038224 0.364729 0.000227 0.006671 -0.006576 -0.000121 15 C -0.030027 -0.018705 0.100619 -0.003730 -0.000076 0.000664 16 H 0.000617 0.000943 -0.009883 0.000292 0.000007 -0.000073 17 C -0.003739 0.100668 -0.018684 -0.030014 0.000663 -0.000076 18 H 0.000291 -0.009889 0.000943 0.000618 -0.000073 0.000007 19 C -0.000911 0.000235 -0.005486 -0.002569 -0.000066 0.001551 20 C -0.002567 -0.005509 0.000234 -0.000914 0.001553 -0.000066 21 O 0.000144 0.000023 -0.002598 -0.002275 0.000002 0.000299 22 O -0.002275 -0.002593 0.000023 0.000144 0.000300 0.000002 23 O 0.003584 -0.002022 -0.002029 0.003595 -0.000306 -0.000305 7 8 9 10 11 12 1 C -0.031218 0.003592 -0.005798 -0.028363 0.000742 0.001670 2 C 0.372812 -0.033846 -0.035586 -0.031958 0.001404 0.001679 3 C -0.031947 0.001397 0.001685 0.372825 -0.033825 -0.035611 4 C -0.028373 0.000743 0.001665 -0.031226 0.003595 -0.005812 5 H 0.005056 -0.000151 -0.000088 -0.000087 0.000012 -0.000002 6 H -0.000087 0.000013 -0.000002 0.005056 -0.000151 -0.000088 7 C 5.061529 0.364440 0.375136 0.327554 -0.029470 -0.032130 8 H 0.364440 0.587052 -0.037925 -0.029468 -0.009551 0.004235 9 H 0.375136 -0.037925 0.570696 -0.032126 0.004230 -0.011443 10 C 0.327554 -0.029468 -0.032126 5.061493 0.364454 0.375142 11 H -0.029470 -0.009551 0.004230 0.364454 0.587012 -0.037922 12 H -0.032130 0.004235 -0.011443 0.375142 -0.037922 0.570717 13 H 0.004711 -0.000143 -0.000094 -0.045641 -0.001305 -0.000715 14 H -0.045645 -0.001297 -0.000721 0.004711 -0.000142 -0.000094 15 C -0.010365 0.001201 0.000187 -0.012734 -0.005202 0.002101 16 H -0.000389 -0.000243 0.000014 -0.003135 0.004556 0.000061 17 C -0.012757 -0.005213 0.002101 -0.010354 0.001197 0.000187 18 H -0.003146 0.004562 0.000061 -0.000387 -0.000242 0.000014 19 C 0.000133 -0.000019 0.000002 0.000741 0.000255 -0.000028 20 C 0.000744 0.000256 -0.000028 0.000133 -0.000019 0.000002 21 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 22 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 23 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 13 14 15 16 17 18 1 C 0.006671 -0.038224 -0.030027 0.000617 -0.003739 0.000291 2 C 0.000227 0.364729 -0.018705 0.000943 0.100668 -0.009889 3 C 0.364728 0.000227 0.100619 -0.009883 -0.018684 0.000943 4 C -0.038226 0.006671 -0.003730 0.000292 -0.030014 0.000618 5 H -0.000121 -0.006576 -0.000076 0.000007 0.000663 -0.000073 6 H -0.006575 -0.000121 0.000664 -0.000073 -0.000076 0.000007 7 C 0.004711 -0.045645 -0.010365 -0.000389 -0.012757 -0.003146 8 H -0.000143 -0.001297 0.001201 -0.000243 -0.005213 0.004562 9 H -0.000094 -0.000721 0.000187 0.000014 0.002101 0.000061 10 C -0.045641 0.004711 -0.012734 -0.003135 -0.010354 -0.000387 11 H -0.001305 -0.000142 -0.005202 0.004556 0.001197 -0.000242 12 H -0.000715 -0.000094 0.002101 0.000061 0.000187 0.000014 13 H 0.559461 -0.000004 -0.013641 -0.000241 0.001415 -0.000042 14 H -0.000004 0.559486 0.001417 -0.000042 -0.013637 -0.000243 15 C -0.013641 0.001417 5.397036 0.356126 0.368512 -0.030383 16 H -0.000241 -0.000042 0.356126 0.527694 -0.030382 -0.002603 17 C 0.001415 -0.013637 0.368512 -0.030382 5.397145 0.356128 18 H -0.000042 -0.000243 -0.030383 -0.002603 0.356128 0.527670 19 C -0.000206 -0.000021 0.325433 -0.026623 -0.030431 0.003712 20 C -0.000021 -0.000207 -0.030446 0.003713 0.325374 -0.026617 21 O 0.002780 0.000000 -0.074189 0.000418 0.003664 -0.000034 22 O 0.000000 0.002773 0.003664 -0.000034 -0.074185 0.000418 23 O 0.000070 0.000070 -0.099405 0.002655 -0.099428 0.002654 19 20 21 22 23 1 C -0.000911 -0.002567 0.000144 -0.002275 0.003584 2 C 0.000235 -0.005509 0.000023 -0.002593 -0.002022 3 C -0.005486 0.000234 -0.002598 0.000023 -0.002029 4 C -0.002569 -0.000914 -0.002275 0.000144 0.003595 5 H -0.000066 0.001553 0.000002 0.000300 -0.000306 6 H 0.001551 -0.000066 0.000299 0.000002 -0.000305 7 C 0.000133 0.000744 0.000000 0.000089 -0.000007 8 H -0.000019 0.000256 0.000000 0.000004 0.000000 9 H 0.000002 -0.000028 0.000000 -0.000001 0.000000 10 C 0.000741 0.000133 0.000089 0.000000 -0.000007 11 H 0.000255 -0.000019 0.000004 0.000000 0.000000 12 H -0.000028 0.000002 -0.000001 0.000000 0.000000 13 H -0.000206 -0.000021 0.002780 0.000000 0.000070 14 H -0.000021 -0.000207 0.000000 0.002773 0.000070 15 C 0.325433 -0.030446 -0.074189 0.003664 -0.099405 16 H -0.026623 0.003713 0.000418 -0.000034 0.002655 17 C -0.030431 0.325374 0.003664 -0.074185 -0.099428 18 H 0.003712 -0.026617 -0.000034 0.000418 0.002654 19 C 4.305726 -0.025552 0.610138 0.000059 0.215535 20 C -0.025552 4.305774 0.000058 0.610134 0.215574 21 O 0.610138 0.000058 7.984610 -0.000027 -0.065069 22 O 0.000059 0.610134 -0.000027 7.984586 -0.065068 23 O 0.215535 0.215574 -0.065069 -0.065068 8.360682 Mulliken charges: 1 1 C -0.112914 2 C -0.132306 3 C -0.132337 4 C -0.112909 5 H 0.163176 6 H 0.163175 7 C -0.286670 8 H 0.150359 9 H 0.168035 10 C -0.286711 11 H 0.150368 12 H 0.168040 13 H 0.166912 14 H 0.166890 15 C -0.228056 16 H 0.176552 17 C -0.228153 18 H 0.176582 19 C 0.628393 20 C 0.628397 21 O -0.458035 22 O -0.458012 23 O -0.470774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050262 2 C 0.034584 3 C 0.034574 4 C 0.050266 7 C 0.031724 10 C 0.031697 15 C -0.051504 17 C -0.051571 19 C 0.628393 20 C 0.628397 21 O -0.458035 22 O -0.458012 23 O -0.470774 APT charges: 1 1 C -0.451711 2 C -0.521021 3 C -0.520914 4 C -0.451714 5 H 0.499584 6 H 0.499553 7 C -0.989555 8 H 0.428005 9 H 0.630913 10 C -0.989736 11 H 0.428306 12 H 0.630761 13 H 0.504743 14 H 0.504839 15 C -0.567851 16 H 0.522711 17 C -0.568020 18 H 0.522807 19 C -0.389561 20 C -0.389511 21 O 0.420393 22 O 0.420384 23 O -0.173404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047873 2 C -0.016183 3 C -0.016171 4 C 0.047839 7 C 0.069363 10 C 0.069331 15 C -0.045140 17 C -0.045213 19 C -0.389561 20 C -0.389511 21 O 0.420393 22 O 0.420384 23 O -0.173404 Electronic spatial extent (au): = 1919.9850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9142 Y= -0.0008 Z= -1.5517 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1746 YY= -82.0839 ZZ= -69.1612 XY= -0.0009 XZ= -0.6968 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7014 YY= -4.6107 ZZ= 8.3121 XY= -0.0009 XZ= -0.6968 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7902 YYY= -0.0084 ZZZ= 1.7521 XYY= -27.6191 XXY= 0.0019 XXZ= -9.5789 XZZ= 7.9244 YZZ= -0.0008 YYZ= -1.0038 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.8285 YYYY= -846.9466 ZZZZ= -371.7357 XXXY= 0.0079 XXXZ= -3.5549 YYYX= -0.0063 YYYZ= 0.0040 ZZZX= 14.3641 ZZZY= -0.0019 XXYY= -393.4865 XXZZ= -282.8077 YYZZ= -183.2102 XXYZ= 0.0081 YYXZ= 1.2247 ZZXY= -0.0049 N-N= 8.133591230070D+02 E-N=-3.054089298804D+03 KE= 6.071004989935D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 182.086 0.013 232.698 -16.757 -0.004 170.732 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014018 -0.000003473 -0.000005676 2 6 0.000001919 0.000002750 0.000013441 3 6 -0.000014221 0.000006883 -0.000014189 4 6 0.000003365 -0.000017076 0.000005963 5 1 -0.000009415 0.000002572 0.000003650 6 1 -0.000006911 0.000002166 0.000000981 7 6 0.000004853 0.000001926 -0.000002458 8 1 -0.000000462 0.000000903 -0.000007227 9 1 0.000001326 -0.000001936 -0.000008326 10 6 0.000004151 0.000000659 -0.000010867 11 1 0.000008646 0.000001382 -0.000004877 12 1 0.000000049 -0.000001723 -0.000011600 13 1 -0.000002813 0.000000840 0.000000863 14 1 -0.000001110 0.000000228 -0.000006546 15 6 0.000010319 0.000021156 0.000001152 16 1 0.000011514 -0.000007242 0.000001013 17 6 0.000010489 -0.000001918 -0.000014551 18 1 0.000002259 -0.000008016 0.000007382 19 6 -0.000004300 -0.000005541 0.000010483 20 6 0.000000652 0.000008252 0.000012025 21 8 0.000001174 0.000000798 0.000010745 22 8 -0.000001311 0.000000915 0.000007653 23 8 -0.000006154 -0.000004506 0.000010965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021156 RMS 0.000007511 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 0.2752 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015216 -0.705193 1.447005 2 6 0 -1.406625 -1.370678 0.297758 3 6 0 -1.406394 1.370445 0.298740 4 6 0 -1.015014 0.704162 1.447485 5 1 0 -0.497187 -1.241603 2.237537 6 1 0 -0.496773 1.239852 2.238363 7 6 0 -2.478718 -0.778991 -0.592684 8 1 0 -2.397408 -1.174617 -1.610673 9 1 0 -3.442954 -1.140940 -0.211560 10 6 0 -2.478930 0.779537 -0.591690 11 1 0 -2.398573 1.176434 -1.609259 12 1 0 -3.442951 1.140755 -0.209313 13 1 0 -1.247338 2.443838 0.227556 14 1 0 -1.247916 -2.444092 0.226097 15 6 0 0.315347 0.692512 -1.082001 16 1 0 -0.082592 1.346910 -1.845691 17 6 0 0.315482 -0.692583 -1.081980 18 1 0 -0.082000 -1.346933 -1.845940 19 6 0 1.429881 1.141223 -0.220202 20 6 0 1.430081 -1.141018 -0.220076 21 8 0 1.855281 2.242650 0.003743 22 8 0 1.855605 -2.242361 0.004045 23 8 0 1.989485 0.000175 0.366920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384501 0.000000 3 C 2.404123 2.741123 0.000000 4 C 1.409354 2.404203 1.384460 0.000000 5 H 1.086752 2.146272 3.377631 2.162944 0.000000 6 H 2.162921 3.377669 2.146300 1.086750 2.481455 7 C 2.511498 1.514056 2.562146 2.916242 3.485776 8 H 3.388246 2.159213 3.332463 3.846187 4.292325 9 H 2.972310 2.111592 3.273383 3.471559 3.832200 10 C 2.916018 2.562104 1.514058 2.511368 4.002104 11 H 3.846420 3.332935 2.159287 3.388357 4.925446 12 H 3.470564 3.272772 2.111501 2.971611 4.510015 13 H 3.384868 3.818485 1.087445 2.137446 4.264413 14 H 2.137414 1.087448 3.818519 3.384898 2.460786 15 C 3.181171 3.020873 2.308773 2.858023 3.926875 16 H 3.990333 3.705769 2.520236 3.482463 4.852323 17 C 2.857741 2.308493 3.021147 3.181086 3.461365 18 H 3.482271 2.520047 3.706456 3.990508 4.105882 19 C 3.488170 3.824094 2.892456 2.991608 3.928350 20 C 2.991418 2.892715 3.823900 3.487684 3.124795 21 O 4.360337 4.876743 3.389143 3.562293 4.760668 22 O 3.561830 3.389432 4.876459 4.359583 3.394942 23 O 3.269916 3.663002 3.662552 3.269592 3.350337 6 7 8 9 10 6 H 0.000000 7 C 4.002333 0.000000 8 H 4.925155 1.095186 0.000000 9 H 4.511128 1.098187 1.746946 0.000000 10 C 3.485691 1.558528 2.205377 2.182217 0.000000 11 H 4.292443 2.205343 2.351052 2.900779 1.095185 12 H 3.831567 2.182234 2.901365 2.281696 1.098193 13 H 2.460950 3.546226 4.218408 4.226604 2.226630 14 H 4.264373 2.226621 2.511300 2.589970 3.546259 15 C 3.461782 3.195552 3.335372 4.271305 2.838303 16 H 4.106398 3.439608 3.430991 4.489077 2.763488 17 C 3.926671 2.838033 2.805645 3.883877 3.196288 18 H 4.852322 2.763597 2.333700 3.742946 3.440972 19 C 3.125103 4.370711 4.684513 5.380787 3.943048 20 C 3.927497 3.943173 4.072415 4.873043 4.371155 21 O 3.395775 5.316916 5.689413 6.290178 4.613093 22 O 4.759376 4.613447 4.672848 5.416119 5.317420 23 O 3.349713 4.636031 4.953366 5.581055 4.636062 11 12 13 14 15 11 H 0.000000 12 H 1.746953 0.000000 13 H 2.511084 2.590288 0.000000 14 H 4.219094 4.225978 4.887930 0.000000 15 C 2.806696 3.884238 2.687763 3.740748 0.000000 16 H 2.334252 3.743293 2.618824 4.474593 1.081580 17 C 3.337266 4.271825 3.740913 2.687576 1.385095 18 H 3.433644 4.490337 4.475192 2.618484 2.213780 19 C 4.072810 4.872844 3.010780 4.497140 1.478589 20 C 4.686044 5.380803 4.496681 3.011435 2.312440 21 O 4.672672 5.415794 3.117181 5.625374 2.439911 22 O 5.691128 6.290127 5.624826 3.117988 3.487889 23 O 4.954182 5.580710 4.058071 4.058946 2.319793 16 17 18 19 20 16 H 0.000000 17 C 2.213876 0.000000 18 H 2.693843 1.081573 0.000000 19 C 2.229820 2.312443 3.334625 0.000000 20 C 3.334755 1.478616 2.229848 2.282241 0.000000 21 O 2.824555 3.487889 4.478782 1.201773 3.417616 22 O 4.478950 2.439927 2.824633 3.417626 1.201772 23 O 3.317054 2.319809 3.317001 1.399950 1.399935 21 22 23 21 O 0.000000 22 O 4.485011 0.000000 23 O 2.275655 2.275647 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2210477 0.8446506 0.6452153 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 812.5261411285 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= -0.152653 -0.000004 -0.023945 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683662250 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.91D-02 4.71D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.13D-07 7.90D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.59D-10 2.90D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.93D-13 8.60D-08. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000046267 -0.000415275 -0.000020641 2 6 -0.002327688 -0.000835678 0.001846106 3 6 -0.002341749 0.000844858 0.001818454 4 6 0.000064253 0.000394848 -0.000008716 5 1 0.000094405 0.000027195 -0.000115864 6 1 0.000096989 -0.000022448 -0.000118658 7 6 -0.000169912 -0.000054115 0.000164400 8 1 0.000102492 -0.000005110 0.000027377 9 1 -0.000049946 0.000027768 -0.000160697 10 6 -0.000170812 0.000056811 0.000155909 11 1 0.000111412 0.000007360 0.000029601 12 1 -0.000051380 -0.000031235 -0.000163819 13 1 -0.000161906 0.000049040 0.000127601 14 1 -0.000160302 -0.000047976 0.000120190 15 6 0.002121901 -0.000098413 -0.002283489 16 1 0.000038920 -0.000131987 0.000211415 17 6 0.002123277 0.000117484 -0.002299776 18 1 0.000029601 0.000116769 0.000218336 19 6 0.000432773 -0.000105534 -0.000109042 20 6 0.000438226 0.000108225 -0.000107974 21 8 -0.000183572 -0.000017723 0.000141044 22 8 -0.000185581 0.000019403 0.000137897 23 8 0.000102332 -0.000004267 0.000390348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002341749 RMS 0.000761938 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 = 0.000002876 at pt 17 Maximum DWI gradient std dev = 0.049396902 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27515 NET REACTION COORDINATE UP TO THIS POINT = 0.27515 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015341 -0.708116 1.446150 2 6 0 -1.421573 -1.375696 0.310301 3 6 0 -1.421371 1.375460 0.311268 4 6 0 -1.015116 0.707048 1.446606 5 1 0 -0.486964 -1.241429 2.231861 6 1 0 -0.486492 1.239688 2.232609 7 6 0 -2.479708 -0.779137 -0.591994 8 1 0 -2.390245 -1.174813 -1.609376 9 1 0 -3.448634 -1.139868 -0.221409 10 6 0 -2.479898 0.779689 -0.591076 11 1 0 -2.391170 1.176566 -1.608052 12 1 0 -3.448673 1.139747 -0.219427 13 1 0 -1.258534 2.448005 0.236310 14 1 0 -1.259039 -2.448248 0.234748 15 6 0 0.329762 0.688862 -1.095581 16 1 0 -0.087236 1.350037 -1.842433 17 6 0 0.329905 -0.688904 -1.095571 18 1 0 -0.086797 -1.350175 -1.842512 19 6 0 1.432398 1.140524 -0.221139 20 6 0 1.432596 -1.140307 -0.221020 21 8 0 1.854605 2.242773 0.004611 22 8 0 1.854916 -2.242481 0.004892 23 8 0 1.990041 0.000172 0.368816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378709 0.000000 3 C 2.407095 2.751156 0.000000 4 C 1.415165 2.407119 1.378698 0.000000 5 H 1.086714 2.141008 3.377855 2.166134 0.000000 6 H 2.166135 3.377852 2.141024 1.086715 2.481118 7 C 2.510666 1.513165 2.564809 2.917133 3.486962 8 H 3.382958 2.159592 3.336387 3.843359 4.287426 9 H 2.981288 2.108865 3.274204 3.480716 3.847122 10 C 2.916981 2.564804 1.513158 2.510579 4.003209 11 H 3.843576 3.336801 2.159596 3.383032 4.921142 12 H 3.479921 3.273715 2.108827 2.980788 4.522227 13 H 3.388799 3.827891 1.087423 2.134244 4.264912 14 H 2.134232 1.087425 3.827917 3.388805 2.457840 15 C 3.197068 3.050586 2.348852 2.876063 3.932548 16 H 3.989003 3.720798 2.533572 3.477379 4.845137 17 C 2.875830 2.348581 3.050862 3.196940 3.470499 18 H 3.477029 2.533157 3.721416 3.989015 4.095421 19 C 3.491239 3.841737 2.912499 2.993259 3.921079 20 C 2.993098 2.912728 3.841554 3.490701 3.116337 21 O 4.361464 4.890819 3.402689 3.559929 4.752184 22 O 3.559477 3.402935 4.890544 4.360659 3.383178 23 O 3.270266 3.679068 3.678649 3.269904 3.338871 6 7 8 9 10 6 H 0.000000 7 C 4.003367 0.000000 8 H 4.920868 1.095276 0.000000 9 H 4.523138 1.098307 1.745812 0.000000 10 C 3.486899 1.558826 2.205686 2.181697 0.000000 11 H 4.287477 2.205671 2.351380 2.899461 1.095274 12 H 3.846685 2.181701 2.899900 2.279616 1.098312 13 H 2.457903 3.548492 4.220443 4.228342 2.227010 14 H 4.264875 2.226986 2.510389 2.591190 3.548530 15 C 3.470811 3.209632 3.337020 4.287739 2.856040 16 H 4.096040 3.438153 3.425351 4.486239 2.759714 17 C 3.932271 2.855811 2.810573 3.904470 3.210339 18 H 4.844972 2.759692 2.321848 3.738202 3.439382 19 C 3.116545 4.373466 4.679806 5.387454 3.946279 20 C 3.920150 3.946414 4.067288 4.881230 4.373893 21 O 3.383917 5.317344 5.683625 6.294259 4.613391 22 O 4.750833 4.613742 4.665530 5.421680 5.317829 23 O 3.338164 4.637793 4.947801 5.588134 4.637822 11 12 13 14 15 11 H 0.000000 12 H 1.745837 0.000000 13 H 2.510197 2.591514 0.000000 14 H 4.221008 4.227823 4.896254 0.000000 15 C 2.811396 3.904807 2.718677 3.759724 0.000000 16 H 2.322313 3.738667 2.626527 4.484949 1.081123 17 C 3.338692 4.288269 3.759953 2.718415 1.377766 18 H 3.427758 4.487352 4.485604 2.625819 2.211130 19 C 4.067493 4.881072 3.026530 4.508986 1.477990 20 C 4.681126 5.387526 4.508583 3.027099 2.308021 21 O 4.665199 5.421404 3.128488 5.635018 2.439305 22 O 5.685132 6.294271 5.634518 3.129200 3.482802 23 O 4.948426 5.587868 4.069728 4.070535 2.318465 16 17 18 19 20 16 H 0.000000 17 C 2.211129 0.000000 18 H 2.700212 1.081129 0.000000 19 C 2.231990 2.308014 3.337721 0.000000 20 C 3.337766 1.478016 2.232002 2.280831 0.000000 21 O 2.824764 3.482792 4.482207 1.201739 3.416758 22 O 4.482271 2.439319 2.824776 3.416772 1.201740 23 O 3.320668 2.318470 3.320642 1.399791 1.399766 21 22 23 21 O 0.000000 22 O 4.485254 0.000000 23 O 2.276016 2.276003 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2178430 0.8413969 0.6436411 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 811.6153566460 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= -0.000082 -0.000001 -0.000040 Rot= 1.000000 0.000001 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684374841 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.51D-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= 1.83D-02 4.50D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.85D-07 8.34D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.21D-10 2.80D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.49D-13 8.17D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.05D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000051527 -0.000686915 -0.000108818 2 6 -0.004054930 -0.001388648 0.003244537 3 6 -0.004053439 0.001385859 0.003245342 4 6 0.000050400 0.000686999 -0.000110119 5 1 0.000202694 0.000018132 -0.000157889 6 1 0.000202502 -0.000018271 -0.000158241 7 6 -0.000350476 -0.000075842 0.000267552 8 1 0.000172574 -0.000005712 0.000053044 9 1 -0.000106005 0.000040577 -0.000252389 10 6 -0.000347962 0.000076162 0.000260877 11 1 0.000173615 0.000004641 0.000053072 12 1 -0.000104950 -0.000040066 -0.000254404 13 1 -0.000285107 0.000100101 0.000220724 14 1 -0.000285150 -0.000099909 0.000220690 15 6 0.003797746 -0.000526183 -0.003821079 16 1 -0.000012491 -0.000069346 0.000193824 17 6 0.003796592 0.000525101 -0.003823926 18 1 -0.000011103 0.000071918 0.000196705 19 6 0.000761589 -0.000174803 -0.000264035 20 6 0.000761616 0.000175546 -0.000265074 21 8 -0.000284713 0.000008903 0.000301065 22 8 -0.000285691 -0.000008561 0.000298370 23 8 0.000211165 0.000000318 0.000660172 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054930 RMS 0.001322409 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 = 0.000002894 at pt 14 Maximum DWI gradient std dev = 0.029176157 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 0.55022 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015266 -0.710822 1.445440 2 6 0 -1.436573 -1.380663 0.322640 3 6 0 -1.436365 1.380420 0.323607 4 6 0 -1.015043 0.709754 1.445896 5 1 0 -0.477270 -1.241389 2.226444 6 1 0 -0.476802 1.239651 2.227186 7 6 0 -2.481044 -0.779295 -0.591062 8 1 0 -2.382955 -1.174934 -1.607768 9 1 0 -3.454678 -1.138887 -0.231532 10 6 0 -2.481225 0.779846 -0.590163 11 1 0 -2.383841 1.176659 -1.606475 12 1 0 -3.454717 1.138798 -0.229600 13 1 0 -1.271177 2.452428 0.245919 14 1 0 -1.271682 -2.452676 0.244352 15 6 0 0.344175 0.685651 -1.109283 16 1 0 -0.090628 1.352761 -1.840027 17 6 0 0.344322 -0.685689 -1.109273 18 1 0 -0.090196 -1.352900 -1.840095 19 6 0 1.435176 1.139846 -0.222278 20 6 0 1.435374 -1.139628 -0.222163 21 8 0 1.853905 2.242916 0.005555 22 8 0 1.854214 -2.242623 0.005831 23 8 0 1.990675 0.000173 0.370617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373633 0.000000 3 C 2.410213 2.761083 0.000000 4 C 1.420576 2.410235 1.373622 0.000000 5 H 1.086696 2.136383 3.378541 2.169197 0.000000 6 H 2.169197 3.378536 2.136397 1.086696 2.481040 7 C 2.510088 1.512421 2.567556 2.918154 3.488121 8 H 3.377582 2.159732 3.340071 3.840325 4.282201 9 H 2.991022 2.106730 3.275466 3.490424 3.862269 10 C 2.918014 2.567549 1.512414 2.510007 4.004311 11 H 3.840543 3.340464 2.159733 3.377658 4.916629 12 H 3.489668 3.274990 2.106695 2.990548 4.534605 13 H 3.392712 3.837425 1.087440 2.131306 4.265801 14 H 2.131295 1.087441 3.837450 3.392717 2.454994 15 C 3.213227 3.080767 2.388765 2.894304 3.938951 16 H 3.988436 3.736349 2.548153 3.473513 4.838935 17 C 2.894075 2.388504 3.081038 3.213102 3.480061 18 H 3.473148 2.547729 3.736952 3.988436 4.086441 19 C 3.494413 3.859643 2.932850 2.995222 3.914585 20 C 2.995064 2.933085 3.859454 3.493877 3.108736 21 O 4.362336 4.904907 3.416274 3.557531 4.744165 22 O 3.557078 3.416522 4.904623 4.361531 3.371856 23 O 3.270540 3.695272 3.694846 3.270179 3.328111 6 7 8 9 10 6 H 0.000000 7 C 4.004455 0.000000 8 H 4.916352 1.095373 0.000000 9 H 4.535470 1.098422 1.744682 0.000000 10 C 3.488063 1.559141 2.205979 2.181230 0.000000 11 H 4.282257 2.205962 2.351593 2.898088 1.095370 12 H 3.861858 2.181233 2.898513 2.277687 1.098426 13 H 2.455052 3.550824 4.222554 4.230034 2.227280 14 H 4.265764 2.227258 2.509563 2.591907 3.550860 15 C 3.480365 3.224358 3.338788 4.304727 2.874238 16 H 4.087070 3.437974 3.420227 4.484685 2.757779 17 C 3.938672 2.874021 2.815297 3.925331 3.225055 18 H 4.838756 2.757763 2.311361 3.735373 3.439179 19 C 3.108937 4.376744 4.675031 5.394756 3.950081 20 C 3.913655 3.950222 4.062116 4.890061 4.377162 21 O 3.372592 5.318035 5.677631 6.298719 4.613979 22 O 4.742814 4.614334 4.658033 5.427607 5.318511 23 O 3.327400 4.639900 4.942016 5.595705 4.639922 11 12 13 14 15 11 H 0.000000 12 H 1.744704 0.000000 13 H 2.509377 2.592217 0.000000 14 H 4.223094 4.229534 4.905104 0.000000 15 C 2.816090 3.925655 2.750897 3.780531 0.000000 16 H 2.311793 3.735820 2.637069 4.496762 1.080776 17 C 3.340422 4.305261 3.780762 2.750638 1.371340 18 H 3.422580 4.485784 4.497410 2.636348 2.208723 19 C 4.062296 4.889899 3.044081 4.522282 1.477618 20 C 4.676313 5.394837 4.521879 3.044647 2.304200 21 O 4.657686 5.427323 3.141306 5.645785 2.438692 22 O 5.679096 6.298745 5.645283 3.142012 3.478287 23 O 4.942611 5.595446 4.082742 4.083549 2.317530 16 17 18 19 20 16 H 0.000000 17 C 2.208724 0.000000 18 H 2.705662 1.080776 0.000000 19 C 2.233948 2.304193 3.340341 0.000000 20 C 3.340385 1.477640 2.233955 2.279475 0.000000 21 O 2.824846 3.478277 4.485069 1.201667 3.415937 22 O 4.485130 2.438704 2.824851 3.415951 1.201668 23 O 3.323893 2.317533 3.323865 1.399628 1.399604 21 22 23 21 O 0.000000 22 O 4.485538 0.000000 23 O 2.276373 2.276361 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2145380 0.8379947 0.6419852 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 810.6550566455 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= -0.000102 0.000000 -0.000035 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.685412837 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-02 4.28D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.51D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-07 8.69D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.86D-10 2.93D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.06D-13 7.83D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.69D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091718 -0.000828744 -0.000131266 2 6 -0.005268593 -0.001751911 0.004177094 3 6 -0.005265871 0.001749901 0.004176713 4 6 0.000091178 0.000828472 -0.000131241 5 1 0.000248166 0.000011861 -0.000177386 6 1 0.000248093 -0.000011773 -0.000177537 7 6 -0.000570500 -0.000086368 0.000396425 8 1 0.000224712 -0.000002002 0.000071602 9 1 -0.000153759 0.000043813 -0.000329470 10 6 -0.000567605 0.000085999 0.000390692 11 1 0.000225652 0.000001219 0.000070886 12 1 -0.000153638 -0.000042973 -0.000330780 13 1 -0.000410104 0.000138395 0.000307504 14 1 -0.000410130 -0.000138494 0.000307378 15 6 0.004973027 -0.000676460 -0.004928533 16 1 0.000003478 -0.000045926 0.000158306 17 6 0.004974358 0.000677834 -0.004928994 18 1 0.000003138 0.000045903 0.000158817 19 6 0.001063875 -0.000221484 -0.000417184 20 6 0.001064091 0.000222072 -0.000418647 21 8 -0.000359326 0.000036422 0.000463449 22 8 -0.000359809 -0.000036114 0.000460942 23 8 0.000307850 0.000000357 0.000831229 ------------------------------------------------------------------- Cartesian Forces: Max 0.005268593 RMS 0.001716322 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 = 0.000002519 at pt 28 Maximum DWI gradient std dev = 0.016760458 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 0.82532 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015072 -0.713291 1.444889 2 6 0 -1.451589 -1.385514 0.334728 3 6 0 -1.451372 1.385265 0.335693 4 6 0 -1.014851 0.712223 1.445345 5 1 0 -0.468546 -1.241504 2.221527 6 1 0 -0.468080 1.239768 2.222265 7 6 0 -2.482753 -0.779446 -0.589934 8 1 0 -2.375508 -1.174925 -1.605902 9 1 0 -3.461088 -1.138063 -0.242031 10 6 0 -2.482926 0.779996 -0.589049 11 1 0 -2.376366 1.176628 -1.604635 12 1 0 -3.461128 1.138002 -0.240133 13 1 0 -1.285485 2.457096 0.256480 14 1 0 -1.285991 -2.457347 0.254910 15 6 0 0.358619 0.682909 -1.123076 16 1 0 -0.092207 1.355056 -1.838914 17 6 0 0.358770 -0.682944 -1.123067 18 1 0 -0.091788 -1.355201 -1.838970 19 6 0 1.438243 1.139199 -0.223603 20 6 0 1.438441 -1.138980 -0.223492 21 8 0 1.853200 2.243081 0.006653 22 8 0 1.853509 -2.242787 0.006924 23 8 0 1.991373 0.000173 0.372362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369266 0.000000 3 C 2.413422 2.770779 0.000000 4 C 1.425513 2.413444 1.369256 0.000000 5 H 1.086677 2.132399 3.379679 2.172085 0.000000 6 H 2.172084 3.379673 2.132413 1.086677 2.481272 7 C 2.509775 1.511826 2.570313 2.919276 3.489247 8 H 3.372124 2.159634 3.343410 3.837033 4.276699 9 H 3.001520 2.105224 3.277180 3.500695 3.877516 10 C 2.919144 2.570302 1.511821 2.509700 4.005437 11 H 3.837253 3.343787 2.159634 3.372206 4.911889 12 H 3.499967 3.276712 2.105192 3.001065 4.547237 13 H 3.396585 3.846994 1.087481 2.128668 4.267135 14 H 2.128657 1.087483 3.847017 3.396590 2.452361 15 C 3.229682 3.111338 2.428452 2.912742 3.946383 16 H 3.989122 3.752780 2.564597 3.471435 4.834349 17 C 2.912518 2.428203 3.111604 3.229561 3.490380 18 H 3.471056 2.564165 3.753369 3.989111 4.079523 19 C 3.497762 3.877762 2.953512 2.997560 3.909252 20 C 2.997404 2.953754 3.877566 3.497229 3.102455 21 O 4.362985 4.918939 3.429914 3.555148 4.736929 22 O 3.554696 3.430167 4.918647 4.362181 3.361395 23 O 3.270789 3.711541 3.711107 3.270427 3.318490 6 7 8 9 10 6 H 0.000000 7 C 4.005571 0.000000 8 H 4.911607 1.095489 0.000000 9 H 4.548069 1.098536 1.743556 0.000000 10 C 3.489195 1.559442 2.206183 2.180865 0.000000 11 H 4.276763 2.206164 2.351553 2.896740 1.095485 12 H 3.877125 2.180867 2.897158 2.276065 1.098539 13 H 2.452417 3.553178 4.224712 4.231658 2.227431 14 H 4.267098 2.227409 2.508839 2.592008 3.553211 15 C 3.490677 3.239772 3.340676 4.322308 2.892921 16 H 4.080164 3.439587 3.415927 4.484978 2.758331 17 C 3.946104 2.892714 2.819831 3.946476 3.240463 18 H 4.834158 2.758315 2.302650 3.734909 3.440772 19 C 3.102651 4.380595 4.670183 5.402750 3.954509 20 C 3.908322 3.954657 4.056914 4.899564 4.381007 21 O 3.362129 5.319030 5.671425 6.303621 4.614918 22 O 4.735577 4.615277 4.650390 5.433907 5.319499 23 O 3.317776 4.642373 4.935993 5.603784 4.642390 11 12 13 14 15 11 H 0.000000 12 H 1.743578 0.000000 13 H 2.508658 2.592307 0.000000 14 H 4.225233 4.231172 4.914443 0.000000 15 C 2.820603 3.946792 2.784599 3.803261 0.000000 16 H 2.303064 3.735349 2.651241 4.510391 1.080486 17 C 3.342287 4.322850 3.803495 2.784343 1.365853 18 H 3.418240 4.486066 4.511034 2.650505 2.206641 19 C 4.057079 4.899398 3.063662 4.537132 1.477443 20 C 4.671440 5.402841 4.536729 3.064228 2.300988 21 O 4.650032 5.433616 3.155877 5.657753 2.438072 22 O 5.672862 6.303660 5.657249 3.156580 3.474377 23 O 4.936568 5.603532 4.097279 4.098087 2.316969 16 17 18 19 20 16 H 0.000000 17 C 2.206640 0.000000 18 H 2.710256 1.080485 0.000000 19 C 2.235643 2.300979 3.342519 0.000000 20 C 3.342557 1.477462 2.235648 2.278179 0.000000 21 O 2.824768 3.474364 4.487419 1.201566 3.415161 22 O 4.487472 2.438081 2.824768 3.415175 1.201567 23 O 3.326673 2.316970 3.326648 1.399467 1.399444 21 22 23 21 O 0.000000 22 O 4.485867 0.000000 23 O 2.276723 2.276713 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2111338 0.8344285 0.6402458 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 809.6419195788 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= -0.000123 0.000000 -0.000033 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.686670303 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-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= 1.78D-02 4.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.34D-07 8.91D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.55D-10 3.12D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.67D-13 8.11D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.39D-16 2.08D-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 0.000130014 -0.000867713 -0.000121854 2 6 -0.006035298 -0.001934925 0.004717256 3 6 -0.006031621 0.001932716 0.004716756 4 6 0.000129669 0.000867694 -0.000121835 5 1 0.000258653 0.000003449 -0.000175672 6 1 0.000258599 -0.000003346 -0.000175814 7 6 -0.000804340 -0.000089541 0.000523066 8 1 0.000259323 0.000003927 0.000089966 9 1 -0.000188913 0.000042110 -0.000383884 10 6 -0.000801661 0.000089257 0.000517899 11 1 0.000260085 -0.000004630 0.000089223 12 1 -0.000188849 -0.000041225 -0.000384937 13 1 -0.000522628 0.000165678 0.000381708 14 1 -0.000522742 -0.000165805 0.000381605 15 6 0.005740124 -0.000697678 -0.005635459 16 1 0.000045289 -0.000027629 0.000095203 17 6 0.005741616 0.000698765 -0.005635946 18 1 0.000045019 0.000027632 0.000095765 19 6 0.001323345 -0.000241260 -0.000565164 20 6 0.001323757 0.000241783 -0.000566657 21 8 -0.000402327 0.000063708 0.000622182 22 8 -0.000402406 -0.000063382 0.000619760 23 8 0.000385292 0.000000416 0.000916830 ------------------------------------------------------------------- Cartesian Forces: Max 0.006035298 RMS 0.001965648 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 = 0.000002049 at pt 19 Maximum DWI gradient std dev = 0.011650764 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 1.10042 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014801 -0.715515 1.444478 2 6 0 -1.466582 -1.390183 0.346552 3 6 0 -1.466355 1.389928 0.347516 4 6 0 -1.014580 0.714447 1.444934 5 1 0 -0.460853 -1.241762 2.217161 6 1 0 -0.460388 1.240028 2.217894 7 6 0 -2.484856 -0.779580 -0.588604 8 1 0 -2.367965 -1.174776 -1.603758 9 1 0 -3.467819 -1.137422 -0.252811 10 6 0 -2.485022 0.780130 -0.587731 11 1 0 -2.368803 1.176461 -1.602514 12 1 0 -3.467860 1.137386 -0.250938 13 1 0 -1.301445 2.461947 0.267991 14 1 0 -1.301955 -2.462202 0.266418 15 6 0 0.373098 0.680596 -1.136922 16 1 0 -0.091876 1.356964 -1.839270 17 6 0 0.373252 -0.680628 -1.136914 18 1 0 -0.091466 -1.357114 -1.839315 19 6 0 1.441598 1.138594 -0.225131 20 6 0 1.441797 -1.138373 -0.225023 21 8 0 1.852505 2.243271 0.007920 22 8 0 1.852814 -2.242977 0.008187 23 8 0 1.992128 0.000174 0.374029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365549 0.000000 3 C 2.416633 2.780110 0.000000 4 C 1.429962 2.416654 1.365541 0.000000 5 H 1.086661 2.129013 3.381183 2.174788 0.000000 6 H 2.174786 3.381177 2.129027 1.086661 2.481791 7 C 2.509699 1.511368 2.573019 2.920463 3.490346 8 H 3.366559 2.159305 3.346352 3.833450 4.270946 9 H 3.012656 2.104299 3.279291 3.511429 3.892748 10 C 2.920339 2.573006 1.511365 2.509630 4.006585 11 H 3.833674 3.346718 2.159305 3.366648 4.906933 12 H 3.510723 3.278828 2.104268 3.012215 4.560038 13 H 3.400376 3.856468 1.087541 2.126322 4.268878 14 H 2.126312 1.087543 3.856489 3.400380 2.449964 15 C 3.246385 3.142171 2.467852 2.931344 3.954846 16 H 3.991235 3.770205 2.583082 3.471341 4.831578 17 C 2.931125 2.467615 3.142433 3.246267 3.501488 18 H 3.470950 2.582644 3.770780 3.991215 4.074892 19 C 3.501315 3.896028 2.974438 3.000305 3.905151 20 C 3.000153 2.974689 3.895825 3.500784 3.097585 21 O 4.363434 4.932848 3.443596 3.552815 4.730521 22 O 3.552364 3.443855 4.932547 4.362631 3.351874 23 O 3.271038 3.727803 3.727361 3.270675 3.310084 6 7 8 9 10 6 H 0.000000 7 C 4.006710 0.000000 8 H 4.906644 1.095618 0.000000 9 H 4.560844 1.098647 1.742450 0.000000 10 C 3.490299 1.559710 2.206279 2.180611 0.000000 11 H 4.271020 2.206259 2.351238 2.895443 1.095614 12 H 3.892371 2.180614 2.895856 2.274809 1.098650 13 H 2.450017 3.555519 4.226898 4.233187 2.227471 14 H 4.268841 2.227450 2.508267 2.591449 3.555550 15 C 3.501779 3.255866 3.342718 4.340447 2.912107 16 H 4.075543 3.443158 3.412588 4.487294 2.761564 17 C 3.954568 2.911909 2.824252 3.967887 3.256554 18 H 4.831376 2.761546 2.295905 3.736980 3.444326 19 C 3.097775 4.385036 4.665304 5.411413 3.959586 20 C 3.904221 3.959738 4.051731 4.909695 4.385444 21 O 3.352604 5.320354 5.665061 6.308955 4.616246 22 O 4.729169 4.616608 4.642671 5.440543 5.320819 23 O 3.309367 4.645219 4.929763 5.612314 4.645233 11 12 13 14 15 11 H 0.000000 12 H 1.742472 0.000000 13 H 2.508090 2.591737 0.000000 14 H 4.227404 4.232711 4.924150 0.000000 15 C 2.825010 3.968196 2.819767 3.827838 0.000000 16 H 2.296309 3.737416 2.669194 4.525952 1.080262 17 C 3.344313 4.340998 3.828073 2.819515 1.361224 18 H 3.414871 4.488374 4.526590 2.668448 2.204867 19 C 4.051885 4.909525 3.085242 4.553508 1.477436 20 C 4.666542 5.411514 4.553103 3.085809 2.298331 21 O 4.642308 5.440245 3.172200 5.670883 2.437470 22 O 5.666478 6.309007 5.670376 3.172903 3.471039 23 O 4.930324 5.612067 4.113295 4.114105 2.316723 16 17 18 19 20 16 H 0.000000 17 C 2.204864 0.000000 18 H 2.714077 1.080261 0.000000 19 C 2.237112 2.298320 3.344313 0.000000 20 C 3.344345 1.477452 2.237115 2.276966 0.000000 21 O 2.824583 3.471025 4.489329 1.201445 3.414449 22 O 4.489375 2.437477 2.824578 3.414463 1.201446 23 O 3.329060 2.316722 3.329037 1.399312 1.399291 21 22 23 21 O 0.000000 22 O 4.486248 0.000000 23 O 2.277063 2.277054 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2076576 0.8307014 0.6384263 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 808.5807315437 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= -0.000143 0.000000 -0.000030 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.688060559 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-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= 1.86D-02 3.86D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.15D-07 8.95D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.28D-10 3.27D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.34D-13 8.28D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.24D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152551 -0.000837699 -0.000098653 2 6 -0.006441821 -0.001970954 0.004959409 3 6 -0.006437633 0.001968675 0.004958777 4 6 0.000152498 0.000837732 -0.000098747 5 1 0.000244325 -0.000004660 -0.000161002 6 1 0.000244303 0.000004762 -0.000161144 7 6 -0.001031466 -0.000085111 0.000639305 8 1 0.000278014 0.000010949 0.000107027 9 1 -0.000212281 0.000036950 -0.000416188 10 6 -0.001029019 0.000084995 0.000634651 11 1 0.000278625 -0.000011566 0.000106278 12 1 -0.000212261 -0.000036040 -0.000417041 13 1 -0.000615804 0.000180596 0.000440553 14 1 -0.000616006 -0.000180752 0.000440471 15 6 0.006181882 -0.000643037 -0.006019269 16 1 0.000102669 -0.000015787 0.000019524 17 6 0.006183354 0.000643906 -0.006019612 18 1 0.000102403 0.000015751 0.000020060 19 6 0.001531999 -0.000239165 -0.000698929 20 6 0.001532531 0.000239639 -0.000700349 21 8 -0.000416115 0.000088278 0.000768687 22 8 -0.000415816 -0.000087914 0.000766347 23 8 0.000443070 0.000000452 0.000929844 ------------------------------------------------------------------- Cartesian Forces: Max 0.006441821 RMS 0.002100595 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 = 0.000001608 at pt 33 Maximum DWI gradient std dev = 0.008739075 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 1.37552 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014496 -0.717499 1.444184 2 6 0 -1.481514 -1.394608 0.358105 3 6 0 -1.481277 1.394348 0.359068 4 6 0 -1.014276 0.716432 1.444639 5 1 0 -0.454221 -1.242148 2.213364 6 1 0 -0.453755 1.240417 2.214093 7 6 0 -2.487360 -0.779689 -0.587071 8 1 0 -2.360404 -1.174483 -1.601322 9 1 0 -3.474814 -1.136981 -0.263753 10 6 0 -2.487521 0.780238 -0.586208 11 1 0 -2.361227 1.176154 -1.600099 12 1 0 -3.474856 1.136970 -0.261899 13 1 0 -1.318959 2.466899 0.280398 14 1 0 -1.319475 -2.467158 0.278823 15 6 0 0.387617 0.678661 -1.150783 16 1 0 -0.089605 1.358522 -1.841195 17 6 0 0.387774 -0.678690 -1.150775 18 1 0 -0.089205 -1.358678 -1.841229 19 6 0 1.445232 1.138038 -0.226865 20 6 0 1.445433 -1.137816 -0.226761 21 8 0 1.851834 2.243488 0.009364 22 8 0 1.852144 -2.243193 0.009627 23 8 0 1.992935 0.000175 0.375595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362405 0.000000 3 C 2.419764 2.788956 0.000000 4 C 1.433931 2.419784 1.362397 0.000000 5 H 1.086648 2.126161 3.382953 2.177300 0.000000 6 H 2.177298 3.382948 2.126174 1.086648 2.482565 7 C 2.509819 1.511029 2.575620 2.921678 3.491412 8 H 3.360864 2.158764 3.348863 3.829556 4.264967 9 H 3.024265 2.103884 3.281726 3.522498 3.907832 10 C 2.921559 2.575604 1.511027 2.509754 4.007737 11 H 3.829787 3.349220 2.158763 3.360961 4.901771 12 H 3.521810 3.281267 2.103854 3.023836 4.572895 13 H 3.404039 3.865708 1.087613 2.124247 4.270967 14 H 2.124237 1.087614 3.865727 3.404044 2.447807 15 C 3.263286 3.173143 2.506915 2.950076 3.964301 16 H 3.994872 3.788675 2.603688 3.473328 4.830723 17 C 2.949861 2.506690 3.173400 3.263171 3.513384 18 H 3.472926 2.603246 3.789238 3.994842 4.072658 19 C 3.505094 3.914375 2.995575 3.003474 3.902297 20 C 3.003327 2.995835 3.914164 3.504565 3.094152 21 O 4.363714 4.946572 3.457306 3.550564 4.724951 22 O 3.550116 3.457573 4.946262 4.362912 3.343332 23 O 3.271327 3.743998 3.743547 3.270963 3.302928 6 7 8 9 10 6 H 0.000000 7 C 4.007854 0.000000 8 H 4.901474 1.095758 0.000000 9 H 4.573680 1.098754 1.741382 0.000000 10 C 3.491369 1.559927 2.206253 2.180472 0.000000 11 H 4.265049 2.206231 2.350637 2.894217 1.095753 12 H 3.907467 2.180475 2.894629 2.273952 1.098756 13 H 2.447858 3.557807 4.229082 4.234591 2.227412 14 H 4.270931 2.227393 2.507885 2.590222 3.557835 15 C 3.513669 3.272620 3.344958 4.359100 2.931805 16 H 4.073318 3.448768 3.410305 4.491715 2.767563 17 C 3.964023 2.931613 2.828654 3.989540 3.273306 18 H 4.830510 2.767542 2.291250 3.741649 3.449922 19 C 3.094335 4.390069 4.660445 5.420695 3.965311 20 C 3.901368 3.965468 4.046623 4.920386 4.390473 21 O 3.344058 5.322023 5.658602 6.314693 4.617987 22 O 4.723598 4.618353 4.634961 5.447470 5.322485 23 O 3.302207 4.648436 4.923371 5.621225 4.648446 11 12 13 14 15 11 H 0.000000 12 H 1.741404 0.000000 13 H 2.507712 2.590500 0.000000 14 H 4.229576 4.234122 4.934057 0.000000 15 C 2.829404 3.989845 2.856304 3.854103 0.000000 16 H 2.291648 3.742083 2.690905 4.543444 1.080102 17 C 3.346542 4.359661 3.854338 2.856058 1.357351 18 H 3.412565 4.492792 4.544076 2.690151 2.203366 19 C 4.046771 4.920213 3.108687 4.571298 1.477566 20 C 4.661670 5.420806 4.570890 3.109257 2.296166 21 O 4.634594 5.447164 3.190188 5.685067 2.436915 22 O 5.660004 6.314758 5.684556 3.190893 3.468230 23 O 4.923923 5.620983 4.130669 4.131483 2.316726 16 17 18 19 20 16 H 0.000000 17 C 2.203362 0.000000 18 H 2.717200 1.080101 0.000000 19 C 2.238392 2.296155 3.345782 0.000000 20 C 3.345810 1.477579 2.238392 2.275854 0.000000 21 O 2.824344 3.468215 4.490871 1.201311 3.413815 22 O 4.490911 2.436920 2.824335 3.413829 1.201312 23 O 3.331102 2.316723 3.331080 1.399167 1.399148 21 22 23 21 O 0.000000 22 O 4.486681 0.000000 23 O 2.277386 2.277379 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2041411 0.8268209 0.6365315 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 807.4784280105 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= -0.000162 0.000000 -0.000027 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.689516929 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-02 3.66D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.99D-07 8.69D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-10 3.31D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-13 8.34D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.90D-16 2.30D-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 0.000151777 -0.000768273 -0.000073854 2 6 -0.006574663 -0.001898374 0.004988176 3 6 -0.006570285 0.001896111 0.004987427 4 6 0.000152029 0.000768249 -0.000074110 5 1 0.000215288 -0.000011499 -0.000139373 6 1 0.000215302 0.000011588 -0.000139517 7 6 -0.001237215 -0.000074979 0.000739901 8 1 0.000283240 0.000018148 0.000122084 9 1 -0.000225154 0.000029855 -0.000428786 10 6 -0.001235010 0.000075063 0.000735737 11 1 0.000283718 -0.000018675 0.000121349 12 1 -0.000225167 -0.000028943 -0.000429476 13 1 -0.000685748 0.000183666 0.000482742 14 1 -0.000686034 -0.000183844 0.000482682 15 6 0.006379465 -0.000556023 -0.006155059 16 1 0.000164572 -0.000008371 -0.000058581 17 6 0.006380723 0.000556671 -0.006155189 18 1 0.000164321 0.000008317 -0.000058085 19 6 0.001687085 -0.000221474 -0.000810732 20 6 0.001687677 0.000221906 -0.000812007 21 8 -0.000405401 0.000107667 0.000895706 22 8 -0.000404749 -0.000107254 0.000893454 23 8 0.000484230 0.000000465 0.000885511 ------------------------------------------------------------------- Cartesian Forces: Max 0.006574663 RMS 0.002150008 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 = 0.000001224 at pt 67 Maximum DWI gradient std dev = 0.006858949 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 1.65063 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014208 -0.719257 1.443981 2 6 0 -1.496354 -1.398742 0.369387 3 6 0 -1.496107 1.398477 0.370348 4 6 0 -1.013987 0.718189 1.444436 5 1 0 -0.448637 -1.242642 2.210126 6 1 0 -0.448170 1.240913 2.210851 7 6 0 -2.490267 -0.779767 -0.585334 8 1 0 -2.352907 -1.174046 -1.598588 9 1 0 -3.482018 -1.136748 -0.274727 10 6 0 -2.490424 0.780317 -0.584480 11 1 0 -2.353718 1.175704 -1.597385 12 1 0 -3.482061 1.136761 -0.272888 13 1 0 -1.337861 2.471853 0.293604 14 1 0 -1.338386 -2.472117 0.292027 15 6 0 0.402185 0.677049 -1.164625 16 1 0 -0.085439 1.359769 -1.844714 17 6 0 0.402345 -0.677077 -1.164616 18 1 0 -0.085047 -1.359929 -1.844737 19 6 0 1.449128 1.137539 -0.228798 20 6 0 1.449330 -1.137316 -0.228696 21 8 0 1.851202 2.243727 0.010986 22 8 0 1.851513 -2.243431 0.011246 23 8 0 1.993794 0.000176 0.377032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359749 0.000000 3 C 2.422749 2.797219 0.000000 4 C 1.437447 2.422769 1.359741 0.000000 5 H 1.086637 2.123770 3.384891 2.179624 0.000000 6 H 2.179623 3.384887 2.123783 1.086637 2.483555 7 C 2.510086 1.510790 2.578066 2.922882 3.492435 8 H 3.355022 2.158030 3.350923 3.825344 4.258785 9 H 3.036171 2.103897 3.284407 3.533764 3.922640 10 C 2.922770 2.578048 1.510789 2.510025 4.008875 11 H 3.825581 3.351274 2.158030 3.355126 4.896414 12 H 3.533092 3.283950 2.103868 3.035753 4.585693 13 H 3.407536 3.874580 1.087689 2.122415 4.273318 14 H 2.122406 1.087691 3.874598 3.407541 2.445887 15 C 3.280345 3.204146 2.545607 2.968911 3.974676 16 H 4.000059 3.808190 2.626401 3.477403 4.831788 17 C 2.968700 2.545393 3.204397 3.280231 3.526035 18 H 3.476991 2.625955 3.808739 4.000020 4.072821 19 C 3.509117 3.932736 3.016865 3.007074 3.900656 20 C 3.006932 3.017135 3.932518 3.508589 3.092123 21 O 4.363866 4.960057 3.471032 3.548429 4.720195 22 O 3.547985 3.471308 4.959739 4.363063 3.335768 23 O 3.271703 3.760075 3.759615 3.271336 3.297013 6 7 8 9 10 6 H 0.000000 7 C 4.008985 0.000000 8 H 4.896108 1.095905 0.000000 9 H 4.586458 1.098855 1.740371 0.000000 10 C 3.492395 1.560084 2.206096 2.180446 0.000000 11 H 4.258876 2.206073 2.349751 2.893082 1.095900 12 H 3.922283 2.180449 2.893493 2.273510 1.098857 13 H 2.445936 3.560000 4.231227 4.235848 2.227269 14 H 4.273284 2.227250 2.507721 2.588354 3.560025 15 C 3.526313 3.290011 3.347448 4.378220 2.952019 16 H 4.073488 3.456422 3.409136 4.498245 2.776312 17 C 3.974398 2.951833 2.833147 4.011418 3.290694 18 H 4.831566 2.776287 2.288740 3.748887 3.457562 19 C 3.092299 4.395681 4.655665 5.430533 3.971673 20 C 3.899727 3.971833 4.041652 4.931562 4.396084 21 O 3.336488 5.324046 5.652117 6.320797 4.620158 22 O 4.718841 4.620528 4.627342 5.454639 5.324505 23 O 3.296287 4.652017 4.916877 5.630444 4.652025 11 12 13 14 15 11 H 0.000000 12 H 1.740393 0.000000 13 H 2.507549 2.588624 0.000000 14 H 4.231711 4.235384 4.943970 0.000000 15 C 2.833892 4.011720 2.894048 3.881838 0.000000 16 H 2.289136 3.749322 2.716191 4.562772 1.080002 17 C 3.349026 4.378790 3.882072 2.893808 1.354126 18 H 3.411376 4.499320 4.563397 2.715434 2.202095 19 C 4.041797 4.931386 3.133785 4.590327 1.477807 20 C 4.656881 5.430653 4.589916 3.134359 2.294426 21 O 4.626973 5.454324 3.209679 5.700143 2.436430 22 O 5.653508 6.320874 5.699626 3.210388 3.465895 23 O 4.917424 5.630206 4.149226 4.150046 2.316912 16 17 18 19 20 16 H 0.000000 17 C 2.202091 0.000000 18 H 2.719697 1.080001 0.000000 19 C 2.239523 2.294415 3.346983 0.000000 20 C 3.347007 1.477817 2.239521 2.274855 0.000000 21 O 2.824107 3.465880 4.492115 1.201171 3.413268 22 O 4.492151 2.436433 2.824095 3.413282 1.201172 23 O 3.332845 2.316908 3.332825 1.399031 1.399012 21 22 23 21 O 0.000000 22 O 4.487158 0.000000 23 O 2.277684 2.277678 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2006167 0.8227970 0.6345667 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 806.3427871106 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= -0.000179 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.690990180 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.34D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-02 3.46D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-07 8.00D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-10 3.38D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-13 8.28D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.77D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000126318 -0.000681332 -0.000052337 2 6 -0.006507360 -0.001754104 0.004869928 3 6 -0.006503013 0.001751927 0.004869066 4 6 0.000126845 0.000681199 -0.000052765 5 1 0.000179483 -0.000016565 -0.000115366 6 1 0.000179533 0.000016634 -0.000115514 7 6 -0.001413919 -0.000062344 0.000822654 8 1 0.000277577 0.000024747 0.000134637 9 1 -0.000229582 0.000022046 -0.000425022 10 6 -0.001411963 0.000062623 0.000818961 11 1 0.000277935 -0.000025181 0.000133929 12 1 -0.000229625 -0.000021153 -0.000425576 13 1 -0.000731137 0.000176692 0.000508232 14 1 -0.000731494 -0.000176882 0.000508197 15 6 0.006399650 -0.000462889 -0.006109221 16 1 0.000223340 -0.000004095 -0.000131282 17 6 0.006400598 0.000463333 -0.006109121 18 1 0.000223106 0.000004033 -0.000130834 19 6 0.001790576 -0.000194416 -0.000895640 20 6 0.001791184 0.000194808 -0.000896733 21 8 -0.000376178 0.000120004 0.000998011 22 8 -0.000375199 -0.000119542 0.000995857 23 8 0.000513327 0.000000459 0.000799938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006507360 RMS 0.002137816 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= -0.0002704429 Current lowest Hessian eigenvalue = 0.0000088516 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000912 at pt 67 Maximum DWI gradient std dev = 0.005752004 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 1.92574 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013986 -0.720808 1.443849 2 6 0 -1.511074 -1.402552 0.380396 3 6 0 -1.510817 1.402282 0.381354 4 6 0 -1.013763 0.719740 1.444303 5 1 0 -0.444056 -1.243218 2.207413 6 1 0 -0.443587 1.241491 2.208135 7 6 0 -2.493580 -0.779813 -0.583393 8 1 0 -2.345563 -1.173472 -1.595550 9 1 0 -3.489382 -1.136721 -0.285601 10 6 0 -2.493733 0.780364 -0.582547 11 1 0 -2.346366 1.175120 -1.594366 12 1 0 -3.489428 1.136758 -0.283774 13 1 0 -1.357939 2.476714 0.307477 14 1 0 -1.358474 -2.476983 0.305900 15 6 0 0.416815 0.675707 -1.178421 16 1 0 -0.079466 1.360739 -1.849789 17 6 0 0.416977 -0.675734 -1.178412 18 1 0 -0.079082 -1.360903 -1.849802 19 6 0 1.453265 1.137098 -0.230914 20 6 0 1.453468 -1.136874 -0.230815 21 8 0 1.850620 2.243983 0.012782 22 8 0 1.850934 -2.243686 0.013038 23 8 0 1.994708 0.000177 0.378319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357500 0.000000 3 C 2.425541 2.804835 0.000000 4 C 1.440549 2.425561 1.357492 0.000000 5 H 1.086629 2.121770 3.386908 2.181768 0.000000 6 H 2.181767 3.386905 2.121782 1.086629 2.484710 7 C 2.510457 1.510633 2.580330 2.924051 3.493408 8 H 3.349022 2.157130 3.352530 3.820818 4.252426 9 H 3.048207 2.104263 3.287261 3.545096 3.937064 10 C 2.923945 2.580310 1.510633 2.510400 4.009980 11 H 3.821065 3.352878 2.157131 3.349136 4.890877 12 H 3.544439 3.286807 2.104234 3.047797 4.598325 13 H 3.410835 3.882973 1.087766 2.120799 4.275844 14 H 2.120790 1.087768 3.882989 3.410840 2.444195 15 C 3.297537 3.235093 2.583908 2.987838 3.985881 16 H 4.006772 3.828708 2.651130 3.483509 4.834709 17 C 2.987632 2.583705 3.235338 3.297424 3.539383 18 H 3.483089 2.650683 3.829245 4.006724 4.075298 19 C 3.513400 3.951054 3.038252 3.011107 3.900150 20 C 3.010970 3.038531 3.950829 3.512872 3.091418 21 O 4.363933 4.973263 3.484762 3.546443 4.716197 22 O 3.546004 3.485047 4.972937 4.363130 3.329143 23 O 3.272219 3.775998 3.775529 3.271849 3.292292 6 7 8 9 10 6 H 0.000000 7 C 4.010084 0.000000 8 H 4.890560 1.096055 0.000000 9 H 4.599074 1.098947 1.739437 0.000000 10 C 3.493371 1.560178 2.205811 2.180530 0.000000 11 H 4.252527 2.205789 2.348593 2.892052 1.096050 12 H 3.936715 2.180534 2.892463 2.273480 1.098950 13 H 2.444241 3.562064 4.233293 4.236946 2.227055 14 H 4.275812 2.227037 2.507788 2.585913 3.562087 15 C 3.539656 3.308021 3.350253 4.397773 2.972761 16 H 4.075972 3.466074 3.409114 4.506831 2.787727 17 C 3.985602 2.972579 2.837848 4.033518 3.308702 18 H 4.834477 2.787698 2.288387 3.758608 3.467204 19 C 3.091586 4.401861 4.651028 5.440864 3.978655 20 C 3.899220 3.978818 4.036890 4.943154 4.402262 21 O 3.329857 5.326429 5.645678 6.327228 4.622769 22 O 4.714841 4.623144 4.619903 5.462008 5.326887 23 O 3.291560 4.655965 4.910353 5.639909 4.655971 11 12 13 14 15 11 H 0.000000 12 H 1.739458 0.000000 13 H 2.507617 2.586176 0.000000 14 H 4.233769 4.236485 4.953698 0.000000 15 C 2.838591 4.033820 2.932793 3.910794 0.000000 16 H 2.288784 3.759044 2.744757 4.583772 1.079954 17 C 3.351827 4.398353 3.911026 2.932560 1.351440 18 H 3.411340 4.507906 4.584391 2.743999 2.201010 19 C 4.037034 4.942976 3.160270 4.610383 1.478134 20 C 4.652239 5.440995 4.609966 3.160850 2.293045 21 O 4.619533 5.461685 3.230458 5.715918 2.436032 22 O 5.647062 6.327318 5.715395 3.231175 3.463975 23 O 4.910897 5.639675 4.168753 4.169580 2.317225 16 17 18 19 20 16 H 0.000000 17 C 2.201005 0.000000 18 H 2.721642 1.079952 0.000000 19 C 2.240544 2.293034 3.347969 0.000000 20 C 3.347990 1.478142 2.240540 2.273972 0.000000 21 O 2.823920 3.463960 4.493125 1.201030 3.412808 22 O 4.493156 2.436033 2.823905 3.412822 1.201031 23 O 3.334336 2.317219 3.334317 1.398899 1.398882 21 22 23 21 O 0.000000 22 O 4.487668 0.000000 23 O 2.277947 2.277942 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1971132 0.8186391 0.6325366 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 805.1810542234 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= -0.000193 0.000000 -0.000022 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.692444727 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.31D-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= 2.15D-02 3.28D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-04 1.68D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.75D-07 7.04D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.70D-10 3.48D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.60D-13 8.12D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.57D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000078672 -0.000590833 -0.000034797 2 6 -0.006297979 -0.001568700 0.004652987 3 6 -0.006293796 0.001566656 0.004652041 4 6 0.000079425 0.000590585 -0.000035390 5 1 0.000142438 -0.000019706 -0.000092012 6 1 0.000142521 0.000019754 -0.000092165 7 6 -0.001558513 -0.000050183 0.000887490 8 1 0.000263111 0.000030146 0.000144384 9 1 -0.000227734 0.000014386 -0.000408278 10 6 -0.001556815 0.000050626 0.000884255 11 1 0.000263362 -0.000030492 0.000143716 12 1 -0.000227801 -0.000013533 -0.000408713 13 1 -0.000752583 0.000162167 0.000517910 14 1 -0.000752993 -0.000162358 0.000517901 15 6 0.006293464 -0.000376272 -0.005934813 16 1 0.000274328 -0.000001923 -0.000193639 17 6 0.006294086 0.000376531 -0.005934505 18 1 0.000274109 0.000001859 -0.000193240 19 6 0.001847413 -0.000163247 -0.000951921 20 6 0.001848011 0.000163595 -0.000952829 21 8 -0.000334460 0.000124428 0.001072592 22 8 -0.000333179 -0.000123926 0.001070549 23 8 0.000534909 0.000000440 0.000688475 ------------------------------------------------------------------- Cartesian Forces: Max 0.006297979 RMS 0.002082370 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 = 0.000000672 at pt 45 Maximum DWI gradient std dev = 0.005035450 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 2.20085 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013879 -0.722175 1.443776 2 6 0 -1.525648 -1.406020 0.391131 3 6 0 -1.525382 1.405745 0.392087 4 6 0 -1.013654 0.721106 1.444228 5 1 0 -0.440407 -1.243851 2.205178 6 1 0 -0.439935 1.242125 2.205895 7 6 0 -2.497301 -0.779832 -0.581248 8 1 0 -2.338473 -1.172775 -1.592209 9 1 0 -3.496876 -1.136892 -0.296244 10 6 0 -2.497450 0.780385 -0.580409 11 1 0 -2.339270 1.174415 -1.591042 12 1 0 -3.496924 1.136950 -0.294426 13 1 0 -1.378951 2.481395 0.321869 14 1 0 -1.379497 -2.481669 0.320291 15 6 0 0.431524 0.674586 -1.192155 16 1 0 -0.071801 1.361471 -1.856339 17 6 0 0.431688 -0.674613 -1.192145 18 1 0 -0.071424 -1.361638 -1.856343 19 6 0 1.457624 1.136715 -0.233194 20 6 0 1.457829 -1.136490 -0.233097 21 8 0 1.850099 2.244247 0.014742 22 8 0 1.850415 -2.243949 0.014994 23 8 0 1.995687 0.000177 0.379439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355587 0.000000 3 C 2.428112 2.811766 0.000000 4 C 1.443281 2.428131 1.355580 0.000000 5 H 1.086623 2.120099 3.388928 2.183739 0.000000 6 H 2.183738 3.388926 2.120110 1.086623 2.485977 7 C 2.510894 1.510543 2.582394 2.925163 3.494324 8 H 3.342872 2.156090 3.353702 3.816004 4.245922 9 H 3.060218 2.104911 3.290226 3.556373 3.951020 10 C 2.925063 2.582374 1.510543 2.510841 4.011042 11 H 3.816260 3.354048 2.156092 3.342995 4.885181 12 H 3.555729 3.289774 2.104882 3.059816 4.610698 13 H 3.413915 3.890799 1.087840 2.119375 4.278456 14 H 2.119367 1.087842 3.890814 3.413920 2.442721 15 C 3.314855 3.265921 2.621812 3.006863 3.997817 16 H 4.014954 3.850169 2.677737 3.491547 4.839370 17 C 3.006660 2.621618 3.266160 3.314741 3.553363 18 H 3.491120 2.677289 3.850694 4.014896 4.079948 19 C 3.517958 3.969282 3.059686 3.015575 3.900676 20 C 3.015443 3.059974 3.969050 3.517429 3.091927 21 O 4.363962 4.986160 3.498478 3.544640 4.712882 22 O 3.544206 3.498772 4.985827 4.363159 3.323397 23 O 3.272934 3.791745 3.791267 3.272560 3.288691 6 7 8 9 10 6 H 0.000000 7 C 4.011139 0.000000 8 H 4.884852 1.096208 0.000000 9 H 4.611432 1.099030 1.738594 0.000000 10 C 3.494290 1.560217 2.205413 2.180722 0.000000 11 H 4.246033 2.205390 2.347191 2.891141 1.096203 12 H 3.950677 2.180727 2.891553 2.273843 1.099033 13 H 2.442764 3.563977 4.235249 4.237885 2.226787 14 H 4.278426 2.226771 2.508086 2.582989 3.563997 15 C 3.553630 3.326644 3.353457 4.417741 2.994047 16 H 4.080627 3.477656 3.410274 4.517394 2.801684 17 C 3.997535 2.993868 2.842887 4.055854 3.327324 18 H 4.839128 2.801651 2.290185 3.770695 3.478774 19 C 3.092086 4.408597 4.646613 5.451635 3.986244 20 C 3.899743 3.986410 4.032420 4.955107 4.408998 21 O 3.324102 5.329179 5.639368 6.333952 4.625828 22 O 4.711525 4.626206 4.612733 5.469549 5.329637 23 O 3.287953 4.660288 4.903892 5.649577 4.660291 11 12 13 14 15 11 H 0.000000 12 H 1.738614 0.000000 13 H 2.507915 2.583246 0.000000 14 H 4.235719 4.237426 4.963065 0.000000 15 C 2.843632 4.056156 2.972313 3.940716 0.000000 16 H 2.290586 3.771133 2.776231 4.606247 1.079948 17 C 3.355031 4.418331 3.940943 2.972088 1.349199 18 H 3.412488 4.518471 4.606857 2.775475 2.200071 19 C 4.032565 4.954926 3.187855 4.631232 1.478529 20 C 4.647823 5.451776 4.630810 3.188442 2.291962 21 O 4.612364 5.469218 3.252281 5.732185 2.435732 22 O 5.640748 6.334056 5.731654 3.253007 3.462414 23 O 4.904435 5.649347 4.189026 4.189861 2.317615 16 17 18 19 20 16 H 0.000000 17 C 2.200066 0.000000 18 H 2.723109 1.079946 0.000000 19 C 2.241486 2.291951 3.348786 0.000000 20 C 3.348805 1.478536 2.241480 2.273205 0.000000 21 O 2.823817 3.462400 4.493954 1.200890 3.412431 22 O 4.493981 2.435732 2.823800 3.412444 1.200891 23 O 3.335616 2.317609 3.335598 1.398767 1.398751 21 22 23 21 O 0.000000 22 O 4.488197 0.000000 23 O 2.278168 2.278163 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1936550 0.8143558 0.6304444 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.9993451914 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= -0.000204 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.693855301 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.28D-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= 2.26D-02 3.28D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-04 1.60D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.67D-07 6.10D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.56D-10 3.56D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.44D-13 7.88D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.38D-16 2.43D-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 0.000013435 -0.000504332 -0.000020789 2 6 -0.005992697 -0.001365259 0.004373136 3 6 -0.005988768 0.001363382 0.004372178 4 6 0.000014361 0.000503985 -0.000021512 5 1 0.000107523 -0.000021033 -0.000071090 6 1 0.000107635 0.000021059 -0.000071249 7 6 -0.001670376 -0.000040173 0.000935474 8 1 0.000241577 0.000033960 0.000151213 9 1 -0.000221535 0.000007518 -0.000381649 10 6 -0.001668946 0.000040743 0.000932689 11 1 0.000241734 -0.000034225 0.000150593 12 1 -0.000221622 -0.000006722 -0.000381979 13 1 -0.000752299 0.000142669 0.000513457 14 1 -0.000752740 -0.000142853 0.000513472 15 6 0.006099839 -0.000300203 -0.005673288 16 1 0.000315200 -0.000001026 -0.000243140 17 6 0.006100167 0.000300309 -0.005672815 18 1 0.000314995 0.000000964 -0.000242788 19 6 0.001864321 -0.000131797 -0.000980504 20 6 0.001864897 0.000132096 -0.000981239 21 8 -0.000285452 0.000121253 0.001118533 22 8 -0.000283899 -0.000120728 0.001116614 23 8 0.000552651 0.000000413 0.000564682 ------------------------------------------------------------------- Cartesian Forces: Max 0.006100167 RMS 0.001997730 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 = 0.000000481 at pt 45 Maximum DWI gradient std dev = 0.004586845 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.47597 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013933 -0.723378 1.443752 2 6 0 -1.540059 -1.409140 0.401590 3 6 0 -1.539783 1.408860 0.402545 4 6 0 -1.013705 0.722308 1.444202 5 1 0 -0.437609 -1.244514 2.203363 6 1 0 -0.437133 1.242788 2.204075 7 6 0 -2.501433 -0.779830 -0.578895 8 1 0 -2.331748 -1.171977 -1.588568 9 1 0 -3.504477 -1.137240 -0.306527 10 6 0 -2.501578 0.780384 -0.578063 11 1 0 -2.332541 1.173612 -1.587419 12 1 0 -3.504528 1.137321 -0.304715 13 1 0 -1.400645 2.485820 0.336617 14 1 0 -1.401204 -2.486099 0.335039 15 6 0 0.446331 0.673649 -1.205814 16 1 0 -0.062573 1.362001 -1.864251 17 6 0 0.446495 -0.673675 -1.205803 18 1 0 -0.062202 -1.362171 -1.864246 19 6 0 1.462187 1.136385 -0.235616 20 6 0 1.462393 -1.136160 -0.235520 21 8 0 1.849647 2.244512 0.016851 22 8 0 1.849967 -2.244214 0.017099 23 8 0 1.996743 0.000178 0.380379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353950 0.000000 3 C 2.430446 2.818000 0.000000 4 C 1.445686 2.430465 1.353943 0.000000 5 H 1.086619 2.118698 3.390889 2.185544 0.000000 6 H 2.185543 3.390887 2.118709 1.086619 2.487302 7 C 2.511363 1.510504 2.584252 2.926205 3.495177 8 H 3.336592 2.154935 3.354468 3.810938 4.239312 9 H 3.072062 2.105777 3.293240 3.567480 3.964433 10 C 2.926111 2.584231 1.510505 2.511313 4.012046 11 H 3.811206 3.354816 2.154939 3.336724 4.879357 12 H 3.566847 3.292790 2.105747 3.071668 4.622725 13 H 3.416759 3.897995 1.087910 2.118122 4.281071 14 H 2.118115 1.087912 3.898008 3.416764 2.441451 15 C 3.332305 3.296589 2.659324 3.025998 4.010385 16 H 4.024522 3.872495 2.706050 3.501389 4.845622 17 C 3.025799 2.659138 3.296822 3.332189 3.567900 18 H 3.500957 2.705601 3.873009 4.024455 4.086590 19 C 3.522806 3.987381 3.081122 3.020479 3.902118 20 C 3.020353 3.081419 3.987143 3.522277 3.093526 21 O 4.364002 4.998730 3.512166 3.543053 4.710168 22 O 3.542626 3.512471 4.998391 4.363197 3.318456 23 O 3.273907 3.807308 3.806822 3.273529 3.286123 6 7 8 9 10 6 H 0.000000 7 C 4.012136 0.000000 8 H 4.879016 1.096363 0.000000 9 H 4.623446 1.099101 1.737852 0.000000 10 C 3.495145 1.560214 2.204921 2.181013 0.000000 11 H 4.239431 2.204898 2.345589 2.890355 1.096358 12 H 3.964096 2.181018 2.890769 2.274561 1.099104 13 H 2.441492 3.565720 4.237071 4.238667 2.226478 14 H 4.281043 2.226462 2.508604 2.579687 3.565738 15 C 3.568161 3.345884 3.357165 4.438121 3.015897 16 H 4.087271 3.491076 3.412653 4.529836 2.818032 17 C 4.010099 3.015719 2.848411 4.078452 3.346563 18 H 4.845371 2.817994 2.294124 3.785014 3.492186 19 C 3.093676 4.415881 4.642516 5.462797 3.994426 20 C 3.901182 3.994595 4.028340 4.967377 4.416281 21 O 3.319151 5.332303 5.633279 6.340936 4.629337 22 O 4.708808 4.629720 4.605930 5.477243 5.332762 23 O 3.285377 4.664998 4.897605 5.659415 4.665000 11 12 13 14 15 11 H 0.000000 12 H 1.737871 0.000000 13 H 2.508432 2.579938 0.000000 14 H 4.237537 4.238210 4.971919 0.000000 15 C 2.849161 4.078757 3.012371 3.971351 0.000000 16 H 2.294533 3.785457 2.810200 4.629977 1.079977 17 C 3.358741 4.438721 3.971573 3.012154 1.347324 18 H 3.414859 4.530916 4.630579 2.809448 2.199250 19 C 4.028488 4.967195 3.216245 4.652639 1.478977 20 C 4.643727 5.462948 4.652211 3.216841 2.291126 21 O 4.605563 5.476903 3.274886 5.748736 2.435532 22 O 5.634659 6.341053 5.748198 3.275623 3.461161 23 O 4.898150 5.659190 4.209819 4.210663 2.318048 16 17 18 19 20 16 H 0.000000 17 C 2.199246 0.000000 18 H 2.724172 1.079976 0.000000 19 C 2.242376 2.291116 3.349475 0.000000 20 C 3.349491 1.478982 2.242369 2.272545 0.000000 21 O 2.823820 3.461147 4.494648 1.200754 3.412126 22 O 4.494671 2.435531 2.823800 3.412138 1.200755 23 O 3.336721 2.318042 3.336704 1.398630 1.398616 21 22 23 21 O 0.000000 22 O 4.488726 0.000000 23 O 2.278338 2.278335 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1902622 0.8099538 0.6282917 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 802.8026968731 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= -0.000213 0.000000 -0.000017 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.695204707 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-02 3.34D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.60D-07 5.68D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.43D-10 3.63D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.30D-13 7.56D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.22D-16 2.39D-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 -0.000063719 -0.000425315 -0.000009760 2 6 -0.005629058 -0.001160960 0.004057937 3 6 -0.005625432 0.001159268 0.004057037 4 6 -0.000062676 0.000424888 -0.000010549 5 1 0.000076549 -0.000020833 -0.000053499 6 1 0.000076686 0.000020840 -0.000053661 7 6 -0.001750635 -0.000032685 0.000968252 8 1 0.000214802 0.000036077 0.000155205 9 1 -0.000212651 0.000001903 -0.000348060 10 6 -0.001749483 0.000033348 0.000965926 11 1 0.000214879 -0.000036267 0.000154641 12 1 -0.000212754 -0.000001178 -0.000348291 13 1 -0.000733759 0.000120552 0.000497265 14 1 -0.000734209 -0.000120720 0.000497296 15 6 0.005849184 -0.000235217 -0.005357298 16 1 0.000345318 -0.000000871 -0.000279110 17 6 0.005849276 0.000235202 -0.005356708 18 1 0.000345127 0.000000812 -0.000278799 19 6 0.001848907 -0.000102510 -0.000984524 20 6 0.001849456 0.000102759 -0.000985106 21 8 -0.000233257 0.000111871 0.001136844 22 8 -0.000231469 -0.000111343 0.001135060 23 8 0.000568919 0.000000379 0.000439901 ------------------------------------------------------------------- Cartesian Forces: Max 0.005849276 RMS 0.001894960 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 = 0.000000324 at pt 33 Maximum DWI gradient std dev = 0.004339317 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.75109 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014191 -0.724435 1.443770 2 6 0 -1.554294 -1.411914 0.411773 3 6 0 -1.554008 1.411630 0.412725 4 6 0 -1.013961 0.723365 1.444218 5 1 0 -0.435578 -1.245181 2.201905 6 1 0 -0.435098 1.243455 2.202611 7 6 0 -2.505975 -0.779811 -0.576334 8 1 0 -2.325503 -1.171105 -1.584635 9 1 0 -3.512174 -1.137739 -0.316325 10 6 0 -2.506118 0.780367 -0.575507 11 1 0 -2.326295 1.172735 -1.583502 12 1 0 -3.512229 1.137840 -0.314518 13 1 0 -1.422773 2.489928 0.351560 14 1 0 -1.423346 -2.490213 0.349983 15 6 0 0.461256 0.672863 -1.219390 16 1 0 -0.051915 1.362366 -1.873388 17 6 0 0.461420 -0.672889 -1.219376 18 1 0 -0.051551 -1.362539 -1.873374 19 6 0 1.466938 1.136104 -0.238156 20 6 0 1.467146 -1.135879 -0.238062 21 8 0 1.849272 2.244771 0.019090 22 8 0 1.849594 -2.244471 0.019335 23 8 0 1.997891 0.000179 0.381135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352537 0.000000 3 C 2.432536 2.823544 0.000000 4 C 1.447800 2.432554 1.352531 0.000000 5 H 1.086617 2.117521 3.392741 2.187187 0.000000 6 H 2.187186 3.392740 2.117531 1.086617 2.488636 7 C 2.511833 1.510498 2.585902 2.927161 3.495957 8 H 3.330209 2.153694 3.354873 3.805668 4.232633 9 H 3.083614 2.106798 3.296241 3.578309 3.977244 10 C 2.927073 2.585882 1.510499 2.511787 4.012978 11 H 3.805949 3.355222 2.153699 3.330352 4.873441 12 H 3.577687 3.295793 2.106768 3.083227 4.634323 13 H 3.419356 3.904522 1.087975 2.117020 4.283616 14 H 2.117014 1.087977 3.904534 3.419361 2.440369 15 C 3.349897 3.327074 2.696454 3.045262 4.023488 16 H 4.035375 3.895604 2.735877 3.512886 4.853299 17 C 3.045067 2.696276 3.327300 3.349778 3.582916 18 H 3.512449 2.735428 3.896106 4.035300 4.095014 19 C 3.527958 4.005327 3.102528 3.025822 3.904355 20 C 3.025703 3.102834 4.005084 3.527427 3.096085 21 O 4.364094 5.010968 3.525817 3.541718 4.707970 22 O 3.541298 3.526133 5.010623 4.363289 3.314243 23 O 3.275194 3.822690 3.822196 3.274812 3.284493 6 7 8 9 10 6 H 0.000000 7 C 4.013063 0.000000 8 H 4.873086 1.096519 0.000000 9 H 4.635032 1.099161 1.737214 0.000000 10 C 3.495928 1.560178 2.204360 2.181388 0.000000 11 H 4.232763 2.204339 2.343840 2.889695 1.096514 12 H 3.976912 2.181394 2.890111 2.275580 1.099164 13 H 2.440407 3.567283 4.238742 4.239296 2.226138 14 H 4.283590 2.226123 2.509319 2.576113 3.567298 15 C 3.583171 3.365745 3.361495 4.458918 3.038330 16 H 4.095698 3.506235 3.416293 4.544047 2.836605 17 C 4.023198 3.038152 2.854570 4.101346 3.366423 18 H 4.853037 2.836562 2.300190 3.801428 3.507336 19 C 3.096226 4.423702 4.638840 5.474307 4.003190 20 C 3.903415 4.003361 4.024759 4.979936 4.424103 21 O 3.314928 5.335803 5.627511 6.348148 4.633297 22 O 4.706607 4.633685 4.599595 5.485079 5.336264 23 O 3.283740 4.670111 4.891615 5.669403 4.670113 11 12 13 14 15 11 H 0.000000 12 H 1.737232 0.000000 13 H 2.509146 2.576359 0.000000 14 H 4.239206 4.238840 4.980141 0.000000 15 C 2.855327 4.101655 3.052732 4.002462 0.000000 16 H 2.300608 3.801876 2.846233 4.654736 1.080034 17 C 3.363075 4.459528 4.002678 3.052523 1.345752 18 H 3.418494 4.545131 4.655328 2.845485 2.198529 19 C 4.024912 4.979753 3.245155 4.674380 1.479462 20 C 4.640054 5.474469 4.673944 3.245760 2.290494 21 O 4.599230 5.484731 3.298016 5.765378 2.435429 22 O 5.628893 6.348278 5.764833 3.298766 3.460168 23 O 4.892164 5.669182 4.230918 4.231771 2.318498 16 17 18 19 20 16 H 0.000000 17 C 2.198524 0.000000 18 H 2.724905 1.080032 0.000000 19 C 2.243232 2.290484 3.350070 0.000000 20 C 3.350084 1.479466 2.243225 2.271983 0.000000 21 O 2.823937 3.460155 4.495245 1.200623 3.411882 22 O 4.495266 2.435427 2.823916 3.411894 1.200624 23 O 3.337684 2.318491 3.337668 1.398485 1.398472 21 22 23 21 O 0.000000 22 O 4.489243 0.000000 23 O 2.278456 2.278453 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1869512 0.8054394 0.6260792 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 801.5952138440 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= -0.000220 0.000000 -0.000014 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.696482205 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.49D-02 3.39D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.54D-07 5.52D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.32D-10 3.67D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.43D-13 7.59D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.26D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000146906 -0.000355421 -0.000000434 2 6 -0.005235592 -0.000968454 0.003727341 3 6 -0.005232258 0.000966954 0.003726514 4 6 -0.000145801 0.000354930 -0.000001211 5 1 0.000050274 -0.000019486 -0.000039563 6 1 0.000050428 0.000019475 -0.000039721 7 6 -0.001801933 -0.000027295 0.000987650 8 1 0.000184880 0.000036670 0.000156560 9 1 -0.000202471 -0.000002275 -0.000310334 10 6 -0.001801059 0.000028024 0.000985796 11 1 0.000184880 -0.000036791 0.000156057 12 1 -0.000202589 0.000002922 -0.000310469 13 1 -0.000701072 0.000097885 0.000472142 14 1 -0.000701510 -0.000098031 0.000472180 15 6 0.005563663 -0.000180839 -0.005011228 16 1 0.000365215 -0.000001098 -0.000302466 17 6 0.005563587 0.000180735 -0.005010566 18 1 0.000365039 0.000001040 -0.000302188 19 6 0.001809380 -0.000076716 -0.000968225 20 6 0.001809902 0.000076914 -0.000968672 21 8 -0.000181156 0.000098120 0.001129918 22 8 -0.000179180 -0.000097606 0.001128275 23 8 0.000584277 0.000000345 0.000322643 ------------------------------------------------------------------- Cartesian Forces: Max 0.005563663 RMS 0.001782301 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 = 0.000000203 at pt 33 Maximum DWI gradient std dev = 0.004231406 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 3.02621 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014692 -0.725365 1.443827 2 6 0 -1.568345 -1.414356 0.421676 3 6 0 -1.568050 1.414068 0.422626 4 6 0 -1.014459 0.724293 1.444273 5 1 0 -0.434231 -1.245830 2.200739 6 1 0 -0.433745 1.244103 2.201441 7 6 0 -2.510927 -0.779782 -0.573561 8 1 0 -2.319845 -1.170182 -1.580422 9 1 0 -3.519968 -1.138356 -0.325533 10 6 0 -2.511068 0.780339 -0.572739 11 1 0 -2.320639 1.171810 -1.579304 12 1 0 -3.520026 1.138477 -0.323727 13 1 0 -1.445100 2.493679 0.366545 14 1 0 -1.445687 -2.493970 0.364969 15 6 0 0.476316 0.672203 -1.232874 16 1 0 -0.039955 1.362598 -1.883609 17 6 0 0.476480 -0.672229 -1.232859 18 1 0 -0.039598 -1.362774 -1.883586 19 6 0 1.471866 1.135867 -0.240794 20 6 0 1.472075 -1.135640 -0.240701 21 8 0 1.848977 2.245017 0.021437 22 8 0 1.849304 -2.244716 0.021679 23 8 0 1.999146 0.000179 0.381712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351308 0.000000 3 C 2.434385 2.828425 0.000000 4 C 1.449658 2.434402 1.351302 0.000000 5 H 1.086616 2.116525 3.394450 2.188673 0.000000 6 H 2.188671 3.394449 2.116534 1.086616 2.489933 7 C 2.512277 1.510511 2.587350 2.928022 3.496656 8 H 3.323759 2.152388 3.354959 3.800244 4.225925 9 H 3.094771 2.107921 3.299181 3.588768 3.989408 10 C 2.927939 2.587330 1.510512 2.512234 4.013825 11 H 3.800538 3.355312 2.152394 3.323913 4.867467 12 H 3.588155 3.298734 2.107890 3.094389 4.645426 13 H 3.421700 3.910367 1.088036 2.116053 4.286030 14 H 2.116047 1.088037 3.910378 3.421706 2.439457 15 C 3.367645 3.357365 2.733218 3.064676 4.037033 16 H 4.047411 3.919412 2.767028 3.525889 4.862226 17 C 3.064484 2.733047 3.357584 3.367522 3.598333 18 H 3.525448 2.766580 3.919903 4.047327 4.105012 19 C 3.533427 4.023107 3.123879 3.031610 3.907271 20 C 3.031497 3.124192 4.022857 3.532894 3.099479 21 O 4.364283 5.022877 3.539422 3.540668 4.706209 22 O 3.540256 3.539749 5.022527 4.363477 3.310681 23 O 3.276846 3.837903 3.837401 3.276460 3.283705 6 7 8 9 10 6 H 0.000000 7 C 4.013904 0.000000 8 H 4.867097 1.096675 0.000000 9 H 4.646126 1.099208 1.736680 0.000000 10 C 3.496630 1.560121 2.203753 2.181830 0.000000 11 H 4.226065 2.203732 2.341992 2.889152 1.096670 12 H 3.989080 2.181837 2.889572 2.276834 1.099212 13 H 2.439492 3.568660 4.240253 4.239780 2.225775 14 H 4.286006 2.225761 2.510201 2.572376 3.568673 15 C 3.598583 3.386233 3.366554 4.480143 3.061361 16 H 4.105696 3.523027 3.421227 4.559919 2.857237 17 C 4.036738 3.061183 2.861501 4.124574 3.386909 18 H 4.861955 2.857187 2.308361 3.819800 3.524120 19 C 3.099610 4.432052 4.635681 5.486135 4.012524 20 C 3.906326 4.012697 4.021779 4.992765 4.432455 21 O 3.311354 5.339681 5.622154 6.355563 4.637706 22 O 4.704842 4.638099 4.593818 5.493057 5.340144 23 O 3.282943 4.675643 4.886041 5.679532 4.675645 11 12 13 14 15 11 H 0.000000 12 H 1.736696 0.000000 13 H 2.510027 2.572619 0.000000 14 H 4.240716 4.239322 4.987649 0.000000 15 C 2.862268 4.124889 3.093179 4.033837 0.000000 16 H 2.308791 3.820256 2.883915 4.680309 1.080110 17 C 3.368141 4.480763 4.034047 3.092978 1.344432 18 H 3.423427 4.561009 4.680893 2.883174 2.197891 19 C 4.021939 4.992582 3.274325 4.696251 1.479975 20 C 4.636902 5.486308 4.695808 3.274940 2.290030 21 O 4.593456 5.492701 3.321427 5.781939 2.435414 22 O 5.623542 6.355707 5.781386 3.322190 3.459396 23 O 4.886598 5.679315 4.252129 4.252991 2.318947 16 17 18 19 20 16 H 0.000000 17 C 2.197886 0.000000 18 H 2.725372 1.080108 0.000000 19 C 2.244070 2.290021 3.350596 0.000000 20 C 3.350608 1.479978 2.244062 2.271507 0.000000 21 O 2.824169 3.459384 4.495774 1.200497 3.411688 22 O 4.495792 2.435411 2.824148 3.411699 1.200498 23 O 3.338532 2.318940 3.338517 1.398329 1.398316 21 22 23 21 O 0.000000 22 O 4.489734 0.000000 23 O 2.278518 2.278516 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837339 0.8008182 0.6238068 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 800.3799724110 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= -0.000225 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.697681742 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-02 3.43D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.55D-07 5.45D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.35D-10 3.70D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-13 7.72D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.47D-16 2.32D-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 -0.000231288 -0.000295461 0.000008824 2 6 -0.004830330 -0.000795699 0.003393870 3 6 -0.004827209 0.000794386 0.003393082 4 6 -0.000230167 0.000294932 0.000008106 5 1 0.000028849 -0.000017465 -0.000028976 6 1 0.000029014 0.000017439 -0.000029126 7 6 -0.001827325 -0.000023696 0.000995187 8 1 0.000153804 0.000036159 0.000155550 9 1 -0.000191910 -0.000005102 -0.000270989 10 6 -0.001826722 0.000024472 0.000993805 11 1 0.000153725 -0.000036217 0.000155106 12 1 -0.000192042 0.000005667 -0.000271021 13 1 -0.000658186 0.000076278 0.000440805 14 1 -0.000658600 -0.000076401 0.000440845 15 6 0.005256788 -0.000137450 -0.004650616 16 1 0.000376361 -0.000001532 -0.000314947 17 6 0.005256616 0.000137272 -0.004649917 18 1 0.000376204 0.000001473 -0.000314699 19 6 0.001751844 -0.000055230 -0.000937109 20 6 0.001752342 0.000055386 -0.000937441 21 8 -0.000131195 0.000082217 0.001101100 22 8 -0.000129081 -0.000081737 0.001099605 23 8 0.000598510 0.000000310 0.000218955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005256788 RMS 0.001664934 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 = 0.000000131 at pt 28 Maximum DWI gradient std dev = 0.004207095 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 3.30133 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015472 -0.726183 1.443926 2 6 0 -1.582204 -1.416491 0.431297 3 6 0 -1.581901 1.416200 0.432245 4 6 0 -1.015235 0.725109 1.444369 5 1 0 -0.433486 -1.246444 2.199806 6 1 0 -0.432994 1.244717 2.200503 7 6 0 -2.516287 -0.779746 -0.570575 8 1 0 -2.314862 -1.169226 -1.575945 9 1 0 -3.527866 -1.139064 -0.334065 10 6 0 -2.516427 0.780306 -0.569757 11 1 0 -2.315660 1.170853 -1.574840 12 1 0 -3.527928 1.139202 -0.332258 13 1 0 -1.467416 2.497056 0.381434 14 1 0 -1.468018 -2.497351 0.379859 15 6 0 0.491523 0.671647 -1.246259 16 1 0 -0.026801 1.362723 -1.894787 17 6 0 0.491686 -0.671674 -1.246241 18 1 0 -0.026449 -1.362902 -1.894757 19 6 0 1.476963 1.135665 -0.243513 20 6 0 1.477173 -1.135438 -0.243421 21 8 0 1.848769 2.245246 0.023869 22 8 0 1.849101 -2.244944 0.024108 23 8 0 2.000522 0.000180 0.382117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350233 0.000000 3 C 2.436010 2.832691 0.000000 4 C 1.451292 2.436026 1.350227 0.000000 5 H 1.086616 2.115678 3.395998 2.190009 0.000000 6 H 2.190008 3.395998 2.115687 1.086616 2.491162 7 C 2.512674 1.510531 2.588610 2.928779 3.497268 8 H 3.317277 2.151035 3.354771 3.794712 4.219223 9 H 3.105455 2.109110 3.302027 3.598789 4.000903 10 C 2.928702 2.588590 1.510532 2.512634 4.014579 11 H 3.795021 3.355129 2.151043 3.317442 4.861467 12 H 3.598183 3.301579 2.109079 3.105077 4.655988 13 H 3.423800 3.915548 1.088089 2.115205 4.288273 14 H 2.115201 1.088091 3.915558 3.423806 2.438695 15 C 3.385566 3.387456 2.769625 3.084260 4.050936 16 H 4.060542 3.943853 2.799334 3.540271 4.872252 17 C 3.084071 2.769460 3.387669 3.385440 3.614076 18 H 3.539827 2.798888 3.944334 4.060450 4.116392 19 C 3.539231 4.040714 3.145154 3.037853 3.910762 20 C 3.037747 3.145476 4.040459 3.538696 3.103594 21 O 4.364611 5.034471 3.552968 3.539937 4.704816 22 O 3.539533 3.553307 5.034116 4.363804 3.307698 23 O 3.278911 3.852960 3.852451 3.278520 3.283665 6 7 8 9 10 6 H 0.000000 7 C 4.014653 0.000000 8 H 4.861081 1.096830 0.000000 9 H 4.656681 1.099244 1.736247 0.000000 10 C 3.497243 1.560053 2.203116 2.182325 0.000000 11 H 4.219372 2.203097 2.340079 2.888716 1.096826 12 H 4.000578 2.182332 2.889139 2.278266 1.099248 13 H 2.438727 3.569858 4.241594 4.240137 2.225403 14 H 4.288251 2.225390 2.511221 2.568581 3.569870 15 C 3.614320 3.407347 3.372433 4.501806 3.085000 16 H 4.117076 3.541363 3.427484 4.577362 2.879783 17 C 4.050634 3.084819 2.869316 4.148171 3.408023 18 H 4.871971 2.879726 2.318617 3.840024 3.542450 19 C 3.103714 4.440925 4.633123 5.498263 4.022422 20 C 3.909813 4.022595 4.019489 5.005861 4.441330 21 O 3.308358 5.343936 5.617281 6.363165 4.642561 22 O 4.703444 4.642959 4.588674 5.501185 5.344404 23 O 3.282894 4.681610 4.880989 5.689804 4.681611 11 12 13 14 15 11 H 0.000000 12 H 1.736262 0.000000 13 H 2.511044 2.568820 0.000000 14 H 4.242059 4.239677 4.994407 0.000000 15 C 2.870096 4.148493 3.133520 4.065293 0.000000 16 H 2.319064 3.840488 2.922886 4.706516 1.080201 17 C 3.374030 4.502437 4.065496 3.133327 1.343321 18 H 3.429686 4.578458 4.707091 2.922152 2.197324 19 C 4.019659 5.005679 3.303530 4.718083 1.480508 20 C 4.634354 5.498446 4.717633 3.304154 2.289704 21 O 4.588318 5.500821 3.344898 5.798278 2.435478 22 O 5.618678 6.363323 5.797718 3.345675 3.458808 23 O 4.881555 5.689592 4.273286 4.274159 2.319386 16 17 18 19 20 16 H 0.000000 17 C 2.197319 0.000000 18 H 2.725625 1.080200 0.000000 19 C 2.244898 2.289696 3.351073 0.000000 20 C 3.351083 1.480510 2.244890 2.271103 0.000000 21 O 2.824509 3.458797 4.496253 1.200376 3.411532 22 O 4.496268 2.435475 2.824487 3.411543 1.200377 23 O 3.339289 2.319380 3.339275 1.398160 1.398149 21 22 23 21 O 0.000000 22 O 4.490190 0.000000 23 O 2.278528 2.278526 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1806169 0.7960951 0.6214733 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 799.1588921573 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= -0.000229 0.000000 -0.000010 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.698800173 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.74D-02 3.45D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.60D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.68D-07 5.82D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.45D-10 3.69D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.70D-13 7.78D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.62D-16 2.25D-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 -0.000312871 -0.000245090 0.000019502 2 6 -0.004423216 -0.000646225 0.003065152 3 6 -0.004420222 0.000645095 0.003064365 4 6 -0.000311749 0.000244552 0.000018851 5 1 0.000011808 -0.000015124 -0.000021213 6 1 0.000011977 0.000015088 -0.000021353 7 6 -0.001829026 -0.000021327 0.000991652 8 1 0.000123108 0.000034938 0.000152365 9 1 -0.000181353 -0.000006877 -0.000231893 10 6 -0.001828684 0.000022133 0.000990735 11 1 0.000122941 -0.000034937 0.000151972 12 1 -0.000181500 0.000007360 -0.000231812 13 1 -0.000608212 0.000056839 0.000405389 14 1 -0.000608602 -0.000056941 0.000405433 15 6 0.004935255 -0.000103572 -0.004284458 16 1 0.000380152 -0.000001990 -0.000318682 17 6 0.004935046 0.000103318 -0.004283740 18 1 0.000380017 0.000001929 -0.000318462 19 6 0.001681112 -0.000037733 -0.000895090 20 6 0.001681592 0.000037851 -0.000895323 21 8 -0.000084859 0.000065316 0.001053358 22 8 -0.000082657 -0.000064884 0.001052018 23 8 0.000609943 0.000000280 0.000131233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935255 RMS 0.001545646 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 = 0.000000088 at pt 27 Maximum DWI gradient std dev = 0.004229791 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 3.57645 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016564 -0.726906 1.444073 2 6 0 -1.595864 -1.418349 0.440632 3 6 0 -1.595551 1.418054 0.441577 4 6 0 -1.016324 0.725830 1.444515 5 1 0 -0.433275 -1.247014 2.199057 6 1 0 -0.432777 1.245285 2.199749 7 6 0 -2.522054 -0.779709 -0.567375 8 1 0 -2.310624 -1.168245 -1.571223 9 1 0 -3.535882 -1.139837 -0.341861 10 6 0 -2.522193 0.780272 -0.566559 11 1 0 -2.311431 1.169873 -1.570130 12 1 0 -3.535948 1.139991 -0.340047 13 1 0 -1.489531 2.500058 0.396108 14 1 0 -1.490148 -2.500358 0.394534 15 6 0 0.506884 0.671177 -1.259536 16 1 0 -0.012534 1.362762 -1.906816 17 6 0 0.507047 -0.671205 -1.259516 18 1 0 -0.012187 -1.362943 -1.906778 19 6 0 1.482222 1.135492 -0.246298 20 6 0 1.482433 -1.135266 -0.246207 21 8 0 1.848650 2.245454 0.026360 22 8 0 1.848988 -2.245151 0.026595 23 8 0 2.002030 0.000181 0.382364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349288 0.000000 3 C 2.437433 2.836404 0.000000 4 C 1.452736 2.437448 1.349282 0.000000 5 H 1.086618 2.114953 3.397383 2.191208 0.000000 6 H 2.191207 3.397383 2.114961 1.086618 2.492299 7 C 2.513009 1.510552 2.589702 2.929432 3.497788 8 H 3.310798 2.149650 3.354346 3.789117 4.212559 9 H 3.115612 2.110340 3.304764 3.608327 4.011722 10 C 2.929360 2.589682 1.510553 2.512972 4.015234 11 H 3.789442 3.354712 2.149661 3.310976 4.855469 12 H 3.607726 3.304314 2.110307 3.115236 4.665985 13 H 3.425671 3.920102 1.088136 2.114466 4.290320 14 H 2.114462 1.088138 3.920112 3.425676 2.438064 15 C 3.403679 3.417344 2.805681 3.104036 4.065123 16 H 4.074708 3.968882 2.832658 3.555938 4.883252 17 C 3.103851 2.805523 3.417549 3.403550 3.630081 18 H 3.555492 2.832214 3.969352 4.074608 4.128999 19 C 3.545393 4.058151 3.166338 3.044569 3.914745 20 C 3.044469 3.166669 4.057891 3.544856 3.108334 21 O 4.365122 5.045766 3.566443 3.539562 4.703736 22 O 3.539166 3.566795 5.045407 4.364314 3.305237 23 O 3.281431 3.867875 3.867358 3.281035 3.284293 6 7 8 9 10 6 H 0.000000 7 C 4.015303 0.000000 8 H 4.855066 1.096984 0.000000 9 H 4.666674 1.099270 1.735913 0.000000 10 C 3.497765 1.559981 2.202460 2.182858 0.000000 11 H 4.212721 2.202442 2.338119 2.888371 1.096979 12 H 4.011399 2.182866 2.888800 2.279828 1.099274 13 H 2.438094 3.570893 4.242762 4.240399 2.225036 14 H 4.290300 2.225024 2.512351 2.564824 3.570903 15 C 3.630319 3.429085 3.379197 4.523920 3.109249 16 H 4.129683 3.561176 3.435089 4.596310 2.904130 17 C 4.064815 3.109065 2.878103 4.172167 3.429762 18 H 4.882962 2.904065 2.330948 3.862015 3.562258 19 C 3.108443 4.450316 4.631232 5.510682 4.032876 20 C 3.913790 4.033050 4.017965 5.019228 4.450724 21 O 3.305884 5.348569 5.612947 6.370947 4.647858 22 O 4.702360 4.648261 4.584225 5.509473 5.349041 23 O 3.283513 4.688024 4.876547 5.700228 4.688026 11 12 13 14 15 11 H 0.000000 12 H 1.735926 0.000000 13 H 2.512171 2.565059 0.000000 14 H 4.243230 4.239934 5.000416 0.000000 15 C 2.878900 4.172498 3.173584 4.096671 0.000000 16 H 2.331414 3.862491 2.962841 4.733207 1.080304 17 C 3.380808 4.524562 4.096867 3.173400 1.342382 18 H 3.437297 4.597414 4.733773 2.962113 2.196816 19 C 4.018148 5.019047 3.332572 4.739731 1.481055 20 C 4.632477 5.510875 4.739274 3.333206 2.289490 21 O 4.583877 5.509101 3.368232 5.814280 2.435614 22 O 5.614357 6.371118 5.813713 3.369026 3.458373 23 O 4.877126 5.700021 4.294248 4.295130 2.319813 16 17 18 19 20 16 H 0.000000 17 C 2.196812 0.000000 18 H 2.725705 1.080302 0.000000 19 C 2.245722 2.289483 3.351512 0.000000 20 C 3.351521 1.481056 2.245712 2.270758 0.000000 21 O 2.824946 3.458363 4.496695 1.200261 3.411403 22 O 4.496708 2.435610 2.824924 3.411413 1.200262 23 O 3.339976 2.319807 3.339963 1.397981 1.397970 21 22 23 21 O 0.000000 22 O 4.490605 0.000000 23 O 2.278490 2.278488 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1776025 0.7912749 0.6190777 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 797.9329460389 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= -0.000230 0.000000 -0.000008 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.699836129 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.17D-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= 2.87D-02 3.52D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.81D-07 6.16D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.54D-10 3.67D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.81D-13 7.77D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.68D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388353 -0.000203185 0.000032190 2 6 -0.004021235 -0.000520357 0.002747386 3 6 -0.004018316 0.000519414 0.002746577 4 6 -0.000387216 0.000202660 0.000031590 5 1 -0.000001478 -0.000012725 -0.000015559 6 1 -0.000001306 0.000012683 -0.000015690 7 6 -0.001808299 -0.000019837 0.000977588 8 1 0.000093819 0.000033275 0.000147192 9 1 -0.000170808 -0.000007841 -0.000194323 10 6 -0.001808228 0.000020666 0.000977135 11 1 0.000093554 -0.000033214 0.000146844 12 1 -0.000170973 0.000008245 -0.000194119 13 1 -0.000553594 0.000040221 0.000367470 14 1 -0.000553971 -0.000040301 0.000367524 15 6 0.004604126 -0.000077709 -0.003919514 16 1 0.000377658 -0.000002406 -0.000315121 17 6 0.004603926 0.000077364 -0.003918796 18 1 0.000377552 0.000002341 -0.000314933 19 6 0.001599553 -0.000023920 -0.000845490 20 6 0.001600027 0.000023998 -0.000845633 21 8 -0.000042658 0.000048420 0.000989487 22 8 -0.000040405 -0.000048047 0.000988316 23 8 0.000616624 0.000000254 0.000059881 ------------------------------------------------------------------- Cartesian Forces: Max 0.004604126 RMS 0.001426341 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 = 0.000000049 at pt 26 Maximum DWI gradient std dev = 0.004263779 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 3.85158 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017998 -0.727548 1.444284 2 6 0 -1.609314 -1.419963 0.449680 3 6 0 -1.608991 1.419665 0.450622 4 6 0 -1.017753 0.726471 1.444723 5 1 0 -0.433543 -1.247531 2.198455 6 1 0 -0.433037 1.245800 2.199142 7 6 0 -2.528221 -0.779674 -0.563962 8 1 0 -2.307186 -1.167245 -1.566278 9 1 0 -3.544027 -1.140655 -0.348873 10 6 0 -2.528360 0.780240 -0.563147 11 1 0 -2.308007 1.168878 -1.565195 12 1 0 -3.544098 1.140823 -0.347046 13 1 0 -1.511270 2.502698 0.410457 14 1 0 -1.511903 -2.503002 0.408885 15 6 0 0.522402 0.670776 -1.272699 16 1 0 0.002771 1.362733 -1.919596 17 6 0 0.522564 -0.670806 -1.272677 18 1 0 0.003114 -1.362917 -1.919551 19 6 0 1.487637 1.135343 -0.249140 20 6 0 1.487851 -1.135116 -0.249049 21 8 0 1.848625 2.245639 0.028881 22 8 0 1.848969 -2.245335 0.029114 23 8 0 2.003678 0.000181 0.382468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348455 0.000000 3 C 2.438680 2.839629 0.000000 4 C 1.454018 2.438695 1.348450 0.000000 5 H 1.086621 2.114329 3.398608 2.192281 0.000000 6 H 2.192280 3.398609 2.114336 1.086621 2.493332 7 C 2.513273 1.510572 2.590648 2.929982 3.498216 8 H 3.304364 2.148249 3.353724 3.783506 4.205971 9 H 3.125202 2.111590 3.307385 3.617347 4.021866 10 C 2.929914 2.590629 1.510574 2.513238 4.015789 11 H 3.783849 3.354100 2.148264 3.304555 4.849506 12 H 3.616746 3.306930 2.111555 3.124827 4.675400 13 H 3.427331 3.924082 1.088174 2.113823 4.292161 14 H 2.113819 1.088175 3.924091 3.427337 2.437545 15 C 3.422007 3.447026 2.841391 3.124029 4.079539 16 H 4.089857 3.994457 2.866872 3.572806 4.895119 17 C 3.123847 2.841241 3.447224 3.421873 3.646300 18 H 3.572358 2.866431 3.994918 4.089749 4.142698 19 C 3.551936 4.075420 3.187415 3.051775 3.919151 20 C 3.051682 3.187756 4.075154 3.551397 3.113626 21 O 4.365860 5.056783 3.579834 3.539578 4.702933 22 O 3.539192 3.580200 5.056420 4.365051 3.303258 23 O 3.284443 3.882659 3.882133 3.284042 3.285520 6 7 8 9 10 6 H 0.000000 7 C 4.015854 0.000000 8 H 4.849083 1.097135 0.000000 9 H 4.676089 1.099287 1.735672 0.000000 10 C 3.498195 1.559914 2.201792 2.183421 0.000000 11 H 4.206146 2.201775 2.336123 2.888101 1.097131 12 H 4.021541 2.183430 2.888538 2.281479 1.099292 13 H 2.437574 3.571785 4.243754 4.240602 2.224689 14 H 4.292143 2.224678 2.513561 2.561194 3.571793 15 C 3.646532 3.451436 3.386898 4.546491 3.134102 16 H 4.143381 3.582397 3.444057 4.616698 2.930167 17 C 4.079225 3.133914 2.887930 4.196585 3.452116 18 H 4.894820 2.930094 2.345331 3.885696 3.583478 19 C 3.113724 4.460215 4.630059 5.523383 4.043876 20 C 3.918190 4.044050 4.017266 5.032871 4.460628 21 O 3.303891 5.353575 5.609196 6.378901 4.653590 22 O 4.701553 4.653997 4.580521 5.517934 5.354053 23 O 3.284730 4.694892 4.872786 5.710814 4.694896 11 12 13 14 15 11 H 0.000000 12 H 1.735683 0.000000 13 H 2.513378 2.561427 0.000000 14 H 4.244228 4.240131 5.005700 0.000000 15 C 2.888749 4.196927 3.213218 4.127830 0.000000 16 H 2.345821 3.886186 3.003496 4.760248 1.080414 17 C 3.388529 4.547145 4.128019 3.213042 1.341582 18 H 3.446278 4.617813 4.760806 3.002778 2.196358 19 C 4.017467 5.032691 3.361275 4.761070 1.481612 20 C 4.631324 5.523587 4.760605 3.361920 2.289366 21 O 4.580184 5.517554 3.391250 5.829849 2.435810 22 O 5.610625 6.379085 5.829274 3.392061 3.458063 23 O 4.873384 5.710611 4.314885 4.315777 2.320227 16 17 18 19 20 16 H 0.000000 17 C 2.196353 0.000000 18 H 2.725650 1.080413 0.000000 19 C 2.246543 2.289360 3.351923 0.000000 20 C 3.351930 1.481613 2.246533 2.270460 0.000000 21 O 2.825467 3.458054 4.497107 1.200152 3.411291 22 O 4.497117 2.435806 2.825444 3.411300 1.200152 23 O 3.340610 2.320222 3.340597 1.397791 1.397782 21 22 23 21 O 0.000000 22 O 4.490973 0.000000 23 O 2.278408 2.278407 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1746896 0.7863625 0.6166192 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 796.7026633938 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 0.000047 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.700789679 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.16D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.00D-02 3.66D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.94D-07 6.48D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.63D-10 3.62D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.89D-13 7.69D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.66D-16 2.09D-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 -0.000455084 -0.000168599 0.000047419 2 6 -0.003630793 -0.000416232 0.002445365 3 6 -0.003627919 0.000415474 0.002444507 4 6 -0.000453902 0.000168109 0.000046840 5 1 -0.000011665 -0.000010397 -0.000011355 6 1 -0.000011484 0.000010351 -0.000011484 7 6 -0.001766696 -0.000018862 0.000953875 8 1 0.000066662 0.000031275 0.000140369 9 1 -0.000160323 -0.000008185 -0.000159177 10 6 -0.001766923 0.000019713 0.000953899 11 1 0.000066291 -0.000031151 0.000140062 12 1 -0.000160515 0.000008510 -0.000158843 13 1 -0.000496654 0.000026806 0.000328461 14 1 -0.000497028 -0.000026866 0.000328531 15 6 0.004269469 -0.000057629 -0.003562271 16 1 0.000369619 -0.000002802 -0.000305246 17 6 0.004269323 0.000057186 -0.003561593 18 1 0.000369545 0.000002728 -0.000305093 19 6 0.001509315 -0.000013186 -0.000790816 20 6 0.001509797 0.000013223 -0.000790880 21 8 -0.000004809 0.000032056 0.000912192 22 8 -0.000002529 -0.000031754 0.000911207 23 8 0.000616304 0.000000230 0.000004032 ------------------------------------------------------------------- Cartesian Forces: Max 0.004269469 RMS 0.001308817 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 = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.004283882 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 4.12670 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019800 -0.728122 1.444575 2 6 0 -1.622547 -1.421366 0.458442 3 6 0 -1.622213 1.421066 0.459381 4 6 0 -1.019551 0.727043 1.445012 5 1 0 -0.434245 -1.247992 2.197977 6 1 0 -0.433731 1.246259 2.198658 7 6 0 -2.534778 -0.779643 -0.560336 8 1 0 -2.304596 -1.166233 -1.561132 9 1 0 -3.552312 -1.141499 -0.355061 10 6 0 -2.534919 0.780213 -0.559520 11 1 0 -2.305437 1.167873 -1.560059 12 1 0 -3.552389 1.141678 -0.353216 13 1 0 -1.532474 2.504998 0.424382 14 1 0 -1.533124 -2.505305 0.422812 15 6 0 0.538078 0.670433 -1.285742 16 1 0 0.019032 1.362655 -1.933017 17 6 0 0.538240 -0.670465 -1.285717 18 1 0 0.019371 -1.362843 -1.932965 19 6 0 1.493202 1.135211 -0.252031 20 6 0 1.493418 -1.134984 -0.251940 21 8 0 1.848700 2.245797 0.031399 22 8 0 1.849050 -2.245493 0.031630 23 8 0 2.005467 0.000182 0.382445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347720 0.000000 3 C 2.439778 2.842432 0.000000 4 C 1.455165 2.439792 1.347715 0.000000 5 H 1.086625 2.113788 3.399684 2.193240 0.000000 6 H 2.193239 3.399685 2.113795 1.086625 2.494251 7 C 2.513460 1.510590 2.591470 2.930433 3.498553 8 H 3.298017 2.146850 3.352945 3.777928 4.199499 9 H 3.134197 2.112844 3.309885 3.625823 4.031338 10 C 2.930368 2.591452 1.510591 2.513427 4.016246 11 H 3.778291 3.353333 2.146868 3.298224 4.843613 12 H 3.625219 3.309423 2.112807 3.133818 4.684221 13 H 3.428803 3.927545 1.088203 2.113267 4.293795 14 H 2.113264 1.088205 3.927552 3.428808 2.437125 15 C 3.440577 3.476507 2.876762 3.144270 4.094150 16 H 4.105928 4.020526 2.901838 3.590785 4.907754 17 C 3.144091 2.876620 3.476697 3.440439 3.662702 18 H 3.590337 2.901404 4.020978 4.105814 4.157359 19 C 3.558885 4.092524 3.208369 3.059491 3.923933 20 C 3.059406 3.208721 4.092252 3.558343 3.119415 21 O 4.366870 5.067545 3.593131 3.540026 4.702389 22 O 3.539651 3.593513 5.067178 4.366061 3.301743 23 O 3.287976 3.897314 3.896780 3.287569 3.287293 6 7 8 9 10 6 H 0.000000 7 C 4.016308 0.000000 8 H 4.843168 1.097282 0.000000 9 H 4.684914 1.099297 1.735515 0.000000 10 C 3.498534 1.559856 2.201119 2.184003 0.000000 11 H 4.199688 2.201104 2.334106 2.887890 1.097278 12 H 4.031009 2.184012 2.888339 2.283178 1.099302 13 H 2.437153 3.572555 4.244570 4.240780 2.224375 14 H 4.293778 2.224365 2.514820 2.557768 3.572562 15 C 3.662927 3.474389 3.395582 4.569525 3.159551 16 H 4.158038 3.604946 3.454391 4.638451 2.957769 17 C 4.093828 3.159357 2.898854 4.221446 3.475073 18 H 4.907446 2.957686 2.361724 3.910971 3.606028 19 C 3.119500 4.470609 4.629650 5.536356 4.055408 20 C 3.922965 4.055580 4.017445 5.046787 4.471027 21 O 3.302359 5.358948 5.606066 6.387023 4.659747 22 O 4.701003 4.660159 4.577605 5.526576 5.359435 23 O 3.286491 4.702211 4.869770 5.721561 4.702218 11 12 13 14 15 11 H 0.000000 12 H 1.735525 0.000000 13 H 2.514634 2.557999 0.000000 14 H 4.245053 4.240300 5.010303 0.000000 15 C 2.899702 4.221801 3.252282 4.158648 0.000000 16 H 2.362243 3.911477 3.044577 4.787508 1.080530 17 C 3.397241 4.570193 4.158829 3.252116 1.340898 18 H 3.456633 4.639580 4.788058 3.043870 2.195943 19 C 4.017669 5.046610 3.389478 4.781990 1.482173 20 C 4.630942 5.536571 4.781516 3.390136 2.289312 21 O 4.577283 5.526190 3.413789 5.844905 2.436055 22 O 5.607522 6.387220 5.844323 3.414620 3.457852 23 O 4.870392 5.721362 4.335076 4.335980 2.320628 16 17 18 19 20 16 H 0.000000 17 C 2.195939 0.000000 18 H 2.725498 1.080529 0.000000 19 C 2.247359 2.289307 3.352311 0.000000 20 C 3.352318 1.482173 2.247348 2.270196 0.000000 21 O 2.826050 3.457844 4.497495 1.200047 3.411186 22 O 4.497503 2.436050 2.826027 3.411195 1.200048 23 O 3.341201 2.320622 3.341188 1.397593 1.397585 21 22 23 21 O 0.000000 22 O 4.491290 0.000000 23 O 2.278288 2.278287 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1718749 0.7813632 0.6140977 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 795.4684298706 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= -0.000229 0.000000 -0.000007 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.701662243 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.15D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.13D-02 3.80D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.09D-07 6.76D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.70D-10 3.56D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.94D-13 7.52D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.70D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000511772 -0.000140044 0.000065782 2 6 -0.003256832 -0.000330425 0.002161649 3 6 -0.003253978 0.000329846 0.002160698 4 6 -0.000510510 0.000139607 0.000065182 5 1 -0.000019395 -0.000008273 -0.000008013 6 1 -0.000019197 0.000008226 -0.000008148 7 6 -0.001707344 -0.000018134 0.000921865 8 1 0.000042092 0.000028928 0.000132134 9 1 -0.000149902 -0.000008028 -0.000127088 10 6 -0.001707927 0.000018998 0.000922376 11 1 0.000041605 -0.000028739 0.000131865 12 1 -0.000150131 0.000008275 -0.000126615 13 1 -0.000439757 0.000016668 0.000289703 14 1 -0.000440140 -0.000016708 0.000289794 15 6 0.003938039 -0.000041521 -0.003218135 16 1 0.000356784 -0.000003179 -0.000290033 17 6 0.003937993 0.000040980 -0.003217551 18 1 0.000356746 0.000003099 -0.000289918 19 6 0.001412764 -0.000005122 -0.000733498 20 6 0.001413274 0.000005111 -0.000733504 21 8 0.000028914 0.000016999 0.000824696 22 8 0.000031207 -0.000016772 0.000823915 23 8 0.000607469 0.000000207 -0.000037156 ------------------------------------------------------------------- Cartesian Forces: Max 0.003938039 RMS 0.001194700 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 = 0.000000018 at pt 70 Maximum DWI gradient std dev = 0.004274942 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 4.40182 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021997 -0.728639 1.444974 2 6 0 -1.635549 -1.422584 0.466918 3 6 0 -1.635203 1.422282 0.467853 4 6 0 -1.021743 0.727558 1.445408 5 1 0 -0.435360 -1.248397 2.197618 6 1 0 -0.434835 1.246662 2.198292 7 6 0 -2.541715 -0.779619 -0.556501 8 1 0 -2.302901 -1.165218 -1.555813 9 1 0 -3.560746 -1.142350 -0.360391 10 6 0 -2.541860 0.780192 -0.555682 11 1 0 -2.303771 1.166868 -1.554747 12 1 0 -3.560831 1.142538 -0.358518 13 1 0 -1.553012 2.506982 0.437794 14 1 0 -1.553682 -2.507293 0.436228 15 6 0 0.553919 0.670137 -1.298661 16 1 0 0.036154 1.362547 -1.946957 17 6 0 0.554081 -0.670171 -1.298634 18 1 0 0.036492 -1.362739 -1.946899 19 6 0 1.498909 1.135091 -0.254964 20 6 0 1.499127 -1.134865 -0.254874 21 8 0 1.848882 2.245930 0.033880 22 8 0 1.849239 -2.245624 0.034108 23 8 0 2.007392 0.000183 0.382313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.440747 2.844866 0.000000 4 C 1.456197 2.440761 1.347067 0.000000 5 H 1.086630 2.113319 3.400623 2.194098 0.000000 6 H 2.194097 3.400625 2.113326 1.086630 2.495059 7 C 2.513572 1.510604 2.592186 2.930791 3.498807 8 H 3.291814 2.145468 3.352044 3.772439 4.193193 9 H 3.142570 2.114085 3.312256 3.633732 4.040136 10 C 2.930730 2.592168 1.510605 2.513541 4.016613 11 H 3.772826 3.352448 2.145490 3.292039 4.837841 12 H 3.633121 3.311783 2.114045 3.142185 4.692438 13 H 3.430107 3.930541 1.088225 2.112790 4.295230 14 H 2.112787 1.088227 3.930548 3.430112 2.436792 15 C 3.459425 3.505785 2.911795 3.164795 4.108943 16 H 4.122856 4.047016 2.937398 3.609778 4.921062 17 C 3.164621 2.911663 3.505967 3.459283 3.679282 18 H 3.609333 2.936974 4.047460 4.122736 4.172857 19 C 3.566265 4.109458 3.229180 3.067741 3.929068 20 C 3.067665 3.229545 4.109180 3.565721 3.125675 21 O 4.368202 5.078068 3.606325 3.540953 4.702110 22 O 3.540591 3.606726 5.077697 4.367393 3.300701 23 O 3.292055 3.911834 3.911289 3.291642 3.289577 6 7 8 9 10 6 H 0.000000 7 C 4.016671 0.000000 8 H 4.837369 1.097425 0.000000 9 H 4.693140 1.099299 1.735434 0.000000 10 C 3.498789 1.559812 2.200450 2.184591 0.000000 11 H 4.193399 2.200437 2.332086 2.887726 1.097421 12 H 4.039799 2.184601 2.888189 2.284889 1.099305 13 H 2.436818 3.573220 4.245215 4.240958 2.224100 14 H 4.295215 2.224090 2.516093 2.554600 3.573226 15 C 3.679497 3.497934 3.405301 4.593031 3.185589 16 H 4.173530 3.628726 3.466088 4.661480 2.986793 17 C 4.108613 3.185387 2.910938 4.246770 3.498626 18 H 4.920745 2.986701 2.380068 3.937728 3.629812 19 C 3.125745 4.481482 4.630052 5.549592 4.067456 20 C 3.928091 4.067625 4.018554 5.060978 4.481908 21 O 3.301299 5.364684 5.603602 6.395308 4.666324 22 O 4.700718 4.666740 4.575521 5.535412 5.365181 23 O 3.288763 4.709972 4.867558 5.732465 4.709983 11 12 13 14 15 11 H 0.000000 12 H 1.735441 0.000000 13 H 2.515902 2.554831 0.000000 14 H 4.245712 4.240464 5.014276 0.000000 15 C 2.911823 4.247141 3.290659 4.189020 0.000000 16 H 2.380623 3.938254 3.085809 4.814853 1.080648 17 C 3.406996 4.593717 4.189192 3.290506 1.340308 18 H 3.468360 4.662628 4.815395 3.085118 2.195570 19 C 4.018808 5.060805 3.417048 4.802398 1.482731 20 C 4.631379 5.549818 4.801915 3.417721 2.289310 21 O 4.575219 5.535020 3.435721 5.859390 2.436333 22 O 5.605092 6.395519 5.858800 3.436574 3.457715 23 O 4.868211 5.732270 4.354721 4.355639 2.321012 16 17 18 19 20 16 H 0.000000 17 C 2.195567 0.000000 18 H 2.725286 1.080646 0.000000 19 C 2.248161 2.289305 3.352680 0.000000 20 C 3.352685 1.482730 2.248150 2.269956 0.000000 21 O 2.826670 3.457708 4.497859 1.199947 3.411082 22 O 4.497866 2.436327 2.826646 3.411089 1.199948 23 O 3.341753 2.321007 3.341741 1.397389 1.397381 21 22 23 21 O 0.000000 22 O 4.491554 0.000000 23 O 2.278138 2.278137 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1691544 0.7762817 0.6115133 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 794.2304662219 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= -0.000227 0.000000 -0.000006 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.702456422 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.14D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D-02 3.93D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-04 1.97D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.24D-07 7.01D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.76D-10 3.47D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-13 7.31D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.68D-16 2.08D-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 -0.000558480 -0.000116420 0.000087387 2 6 -0.002902610 -0.000259226 0.001896924 3 6 -0.002899746 0.000258809 0.001895847 4 6 -0.000557099 0.000116055 0.000086706 5 1 -0.000025376 -0.000006449 -0.000005072 6 1 -0.000025153 0.000006404 -0.000005223 7 6 -0.001634231 -0.000017261 0.000882648 8 1 0.000020089 0.000026216 0.000122734 9 1 -0.000139716 -0.000007542 -0.000098271 10 6 -0.001635244 0.000018123 0.000883655 11 1 0.000019478 -0.000025960 0.000122498 12 1 -0.000139996 0.000007708 -0.000097650 13 1 -0.000384968 0.000009451 0.000252365 14 1 -0.000385367 -0.000009468 0.000252483 15 6 0.003615751 -0.000028062 -0.002891004 16 1 0.000340050 -0.000003554 -0.000270738 17 6 0.003615838 0.000027432 -0.002890553 18 1 0.000340047 0.000003469 -0.000270655 19 6 0.001313057 0.000000806 -0.000675223 20 6 0.001313613 -0.000000869 -0.000675200 21 8 0.000059037 0.000003910 0.000730696 22 8 0.000061331 -0.000003755 0.000730124 23 8 0.000589695 0.000000183 -0.000064477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615838 RMS 0.001085308 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.004233019 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 4.67695 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024620 -0.729107 1.445513 2 6 0 -1.648307 -1.423635 0.475096 3 6 0 -1.647947 1.423331 0.476026 4 6 0 -1.024359 0.728026 1.445943 5 1 0 -0.436890 -1.248752 2.197391 6 1 0 -0.436351 1.247014 2.198057 7 6 0 -2.549024 -0.779600 -0.552464 8 1 0 -2.302163 -1.164213 -1.550352 9 1 0 -3.569338 -1.143194 -0.364820 10 6 0 -2.549175 0.780178 -0.551640 11 1 0 -2.303072 1.165878 -1.549292 12 1 0 -3.569433 1.143385 -0.362908 13 1 0 -1.572785 2.508677 0.450616 14 1 0 -1.573477 -2.508991 0.449057 15 6 0 0.569934 0.669881 -1.311450 16 1 0 0.054042 1.362424 -1.961289 17 6 0 0.570097 -0.669918 -1.311421 18 1 0 0.054380 -1.362621 -1.961227 19 6 0 1.504753 1.134979 -0.257933 20 6 0 1.504973 -1.134753 -0.257842 21 8 0 1.849181 2.246037 0.036286 22 8 0 1.849547 -2.245731 0.036513 23 8 0 2.009442 0.000183 0.382099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346500 0.000000 3 C 2.441605 2.846967 0.000000 4 C 1.457133 2.441618 1.346496 0.000000 5 H 1.086636 2.112916 3.401439 2.194867 0.000000 6 H 2.194867 3.401441 2.112923 1.086636 2.495766 7 C 2.513617 1.510613 2.592805 2.931070 3.498988 8 H 3.285824 2.144124 3.351058 3.767112 4.187120 9 H 3.150296 2.115294 3.314486 3.641050 4.048247 10 C 2.931012 2.592788 1.510614 2.513588 4.016899 11 H 3.767527 3.351484 2.144151 3.286069 4.832257 12 H 3.640424 3.313997 2.115252 3.149900 4.700030 13 H 3.431261 3.933114 1.088241 2.112384 4.296481 14 H 2.112381 1.088243 3.933120 3.431266 2.436536 15 C 3.478594 3.534848 2.946482 3.185650 4.123932 16 H 4.140569 4.073830 2.973379 3.629689 4.934965 17 C 3.185484 2.946362 3.535022 3.478447 3.696057 18 H 3.629250 2.972967 4.074267 4.140446 4.189084 19 C 3.574111 4.126212 3.249824 3.076558 3.934561 20 C 3.076493 3.250204 4.125926 3.573563 3.132411 21 O 4.369912 5.088366 3.619409 3.542418 4.702132 22 O 3.542070 3.619830 5.087991 4.369102 3.300175 23 O 3.296703 3.926199 3.925643 3.296281 3.292365 6 7 8 9 10 6 H 0.000000 7 C 4.016954 0.000000 8 H 4.831754 1.097565 0.000000 9 H 4.700749 1.099296 1.735414 0.000000 10 C 3.498971 1.559779 2.199795 2.185176 0.000000 11 H 4.187344 2.199783 2.330091 2.887597 1.097561 12 H 4.047899 2.185187 2.888080 2.286580 1.099302 13 H 2.436560 3.573791 4.245702 4.241146 2.223862 14 H 4.296467 2.223854 2.517349 2.551716 3.573795 15 C 3.696260 3.522067 3.416126 4.617026 3.212214 16 H 4.189746 3.653629 3.479147 4.685693 3.017094 17 C 4.123591 3.212003 2.924259 4.272583 3.522769 18 H 4.934639 3.016992 2.400308 3.965854 3.654726 19 C 3.132463 4.492824 4.631332 5.563083 4.080010 20 C 3.933573 4.080175 4.020663 5.075446 4.493262 21 O 3.300751 5.370784 5.601864 6.403759 4.673322 22 O 4.700731 4.673741 4.574332 5.544454 5.371294 23 O 3.291534 4.718166 4.866223 5.743517 4.718183 11 12 13 14 15 11 H 0.000000 12 H 1.735420 0.000000 13 H 2.517153 2.551950 0.000000 14 H 4.246218 4.240634 5.017668 0.000000 15 C 2.925191 4.272973 3.328257 4.218865 0.000000 16 H 2.400907 3.966405 3.126939 4.842152 1.080764 17 C 3.417869 4.617732 4.219026 3.328120 1.339799 18 H 3.481462 4.686866 4.842685 3.126268 2.195238 19 C 4.020956 5.075279 3.443882 4.822225 1.483274 20 C 4.632705 5.563322 4.821731 3.444574 2.289343 21 O 4.574058 5.544058 3.456950 5.873266 2.436624 22 O 5.603400 6.403982 5.872667 3.457830 3.457630 23 O 4.866918 5.743326 4.373738 4.374671 2.321376 16 17 18 19 20 16 H 0.000000 17 C 2.195235 0.000000 18 H 2.725045 1.080763 0.000000 19 C 2.248937 2.289339 3.353028 0.000000 20 C 3.353033 1.483272 2.248925 2.269732 0.000000 21 O 2.827297 3.457624 4.498198 1.199852 3.410972 22 O 4.498203 2.436617 2.827273 3.410979 1.199853 23 O 3.342269 2.321371 3.342257 1.397181 1.397174 21 22 23 21 O 0.000000 22 O 4.491767 0.000000 23 O 2.277965 2.277965 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1665233 0.7711214 0.6088656 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 792.9886924578 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= -0.000227 0.000000 -0.000003 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.703175771 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-02 4.04D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.40D-07 7.23D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.83D-10 3.38D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D-13 7.03D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.66D-16 2.12D-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 -0.000595909 -0.000096531 0.000111161 2 6 -0.002570209 -0.000199939 0.001651448 3 6 -0.002567325 0.000199667 0.001650241 4 6 -0.000594367 0.000096251 0.000110328 5 1 -0.000030261 -0.000004970 -0.000002265 6 1 -0.000030005 0.000004930 -0.000002444 7 6 -0.001551617 -0.000015944 0.000837302 8 1 0.000000413 0.000023137 0.000112277 9 1 -0.000129969 -0.000006870 -0.000072643 10 6 -0.001553141 0.000016784 0.000838828 11 1 -0.000000337 -0.000022812 0.000112071 12 1 -0.000130311 0.000006952 -0.000071865 13 1 -0.000333753 0.000004574 0.000217276 14 1 -0.000334171 -0.000004573 0.000217428 15 6 0.003306714 -0.000016584 -0.002583524 16 1 0.000320393 -0.000003885 -0.000248856 17 6 0.003306934 0.000015881 -0.002583203 18 1 0.000320418 0.000003794 -0.000248800 19 6 0.001213508 0.000005002 -0.000617036 20 6 0.001214123 -0.000005109 -0.000617005 21 8 0.000086411 -0.000006637 0.000634249 22 8 0.000088698 0.000006722 0.000633878 23 8 0.000563761 0.000000160 -0.000078847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306934 RMS 0.000981667 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 = 0.000000061 at pt 68 Maximum DWI gradient std dev = 0.004155479 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 4.95207 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027701 -0.729534 1.446222 2 6 0 -1.660796 -1.424533 0.482957 3 6 0 -1.660422 1.424228 0.483880 4 6 0 -1.027432 0.728451 1.446647 5 1 0 -0.438865 -1.249063 2.197325 6 1 0 -0.438308 1.247323 2.197979 7 6 0 -2.556702 -0.779587 -0.548238 8 1 0 -2.302463 -1.163237 -1.544793 9 1 0 -3.578098 -1.144013 -0.368295 10 6 0 -2.556863 0.780170 -0.547405 11 1 0 -2.303426 1.164923 -1.543735 12 1 0 -3.578206 1.144203 -0.366331 13 1 0 -1.591720 2.510106 0.462781 14 1 0 -1.592439 -2.510422 0.461231 15 6 0 0.586132 0.669659 -1.324100 16 1 0 0.072601 1.362298 -1.975893 17 6 0 0.586296 -0.669700 -1.324070 18 1 0 0.072942 -1.362501 -1.975828 19 6 0 1.510733 1.134871 -0.260929 20 6 0 1.510956 -1.134646 -0.260838 21 8 0 1.849614 2.246121 0.038584 22 8 0 1.849988 -2.245815 0.038810 23 8 0 2.011604 0.000184 0.381831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345998 0.000000 3 C 2.442361 2.848761 0.000000 4 C 1.457985 2.442373 1.345995 0.000000 5 H 1.086644 2.112572 3.402143 2.195561 0.000000 6 H 2.195561 3.402145 2.112579 1.086644 2.496386 7 C 2.513607 1.510618 2.593335 2.931282 3.499108 8 H 3.280135 2.142844 3.350031 3.762035 4.181365 9 H 3.157339 2.116452 3.316556 3.647744 4.055642 10 C 2.931227 2.593318 1.510619 2.513580 4.017119 11 H 3.762483 3.350483 2.142876 3.280404 4.826950 12 H 3.647097 3.316045 2.116406 3.156928 4.706965 13 H 3.432279 3.935297 1.088254 2.112039 4.297566 14 H 2.112037 1.088256 3.935302 3.432285 2.436346 15 C 3.498125 3.563675 2.980800 3.206881 4.139148 16 H 4.159002 4.100858 3.009600 3.650427 4.949399 17 C 3.206725 2.980695 3.563840 3.497973 3.713063 18 H 3.649998 3.009206 4.101289 4.158874 4.205950 19 C 3.582459 4.142766 3.270273 3.085980 3.940442 20 C 3.085928 3.270669 4.142473 3.581906 3.139659 21 O 4.372060 5.098446 3.632375 3.544483 4.702511 22 O 3.544152 3.632819 5.098066 4.371248 3.300235 23 O 3.301937 3.940376 3.939808 3.301507 3.295668 6 7 8 9 10 6 H 0.000000 7 C 4.017172 0.000000 8 H 4.826408 1.097700 0.000000 9 H 4.707710 1.099288 1.735442 0.000000 10 C 3.499092 1.559757 2.199166 2.185745 0.000000 11 H 4.181612 2.199155 2.328160 2.887495 1.097696 12 H 4.055279 2.185756 2.888005 2.288216 1.099295 13 H 2.436369 3.574274 4.246052 4.241341 2.223659 14 H 4.297553 2.223651 2.518566 2.549123 3.574277 15 C 3.713249 3.546785 3.428148 4.641527 3.239427 16 H 4.206597 3.679553 3.493581 4.711005 3.048530 17 C 4.138795 3.239202 2.938916 4.298913 3.547503 18 H 4.949063 3.048414 2.422405 3.995246 3.680666 19 C 3.139687 4.504634 4.633581 5.576830 4.093069 20 C 3.939441 4.093228 4.023870 5.090197 4.505086 21 O 3.300784 5.377257 5.600943 6.412380 4.680752 22 O 4.701098 4.681172 4.574126 5.553721 5.377785 23 O 3.294817 4.726785 4.865861 5.754706 4.726812 11 12 13 14 15 11 H 0.000000 12 H 1.735446 0.000000 13 H 2.518362 2.549362 0.000000 14 H 4.246593 4.240804 5.020529 0.000000 15 C 2.939910 4.299328 3.365001 4.248117 0.000000 16 H 2.423061 3.995829 3.167738 4.869281 1.080877 17 C 3.429954 4.642261 4.248265 3.364884 1.339359 18 H 3.495955 4.712210 4.869805 3.167092 2.194945 19 C 4.024214 5.090039 3.469905 4.841421 1.483793 20 C 4.635014 5.577083 4.840914 3.470621 2.289399 21 O 4.573890 5.553325 3.477415 5.886516 2.436910 22 O 5.602538 6.412617 5.885906 3.478328 3.457578 23 O 4.866611 5.754521 4.392062 4.393014 2.321717 16 17 18 19 20 16 H 0.000000 17 C 2.194942 0.000000 18 H 2.724798 1.080876 0.000000 19 C 2.249677 2.289395 3.353355 0.000000 20 C 3.353358 1.483791 2.249665 2.269518 0.000000 21 O 2.827903 3.457573 4.498508 1.199760 3.410855 22 O 4.498512 2.436903 2.827879 3.410862 1.199761 23 O 3.342746 2.321712 3.342735 1.396971 1.396965 21 22 23 21 O 0.000000 22 O 4.491936 0.000000 23 O 2.277783 2.277783 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1639773 0.7658839 0.6061538 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 791.7426767358 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= -0.000230 0.000000 0.000001 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.703824592 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.51D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-07 7.45D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-10 3.27D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.00D-13 6.72D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.64D-16 2.17D-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 -0.000624446 -0.000079472 0.000134684 2 6 -0.002261453 -0.000151290 0.001425996 3 6 -0.002258570 0.000151147 0.001424683 4 6 -0.000622700 0.000079275 0.000133656 5 1 -0.000034384 -0.000003829 0.000000523 6 1 -0.000034086 0.000003795 0.000000306 7 6 -0.001463318 -0.000014300 0.000787077 8 1 -0.000017106 0.000019860 0.000101175 9 1 -0.000120901 -0.000006116 -0.000049991 10 6 -0.001465431 0.000015095 0.000789155 11 1 -0.000018011 -0.000019459 0.000100996 12 1 -0.000121319 0.000006109 -0.000049042 13 1 -0.000286932 0.000001416 0.000184944 14 1 -0.000287371 -0.000001391 0.000185133 15 6 0.003013322 -0.000007705 -0.002297237 16 1 0.000298995 -0.000004193 -0.000225808 17 6 0.003013638 0.000006937 -0.002297001 18 1 0.000299042 0.000004101 -0.000225766 19 6 0.001116512 0.000008042 -0.000560278 20 6 0.001117186 -0.000008202 -0.000560243 21 8 0.000111922 -0.000014596 0.000539409 22 8 0.000114192 0.000014633 0.000539216 23 8 0.000531218 0.000000141 -0.000081586 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013638 RMS 0.000884567 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 = 0.000000075 at pt 67 Maximum DWI gradient std dev = 0.004065799 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 5.22719 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031271 -0.729922 1.447127 2 6 0 -1.672994 -1.425289 0.490475 3 6 0 -1.672603 1.424984 0.491390 4 6 0 -1.030991 0.728839 1.447546 5 1 0 -0.441322 -1.249338 2.197448 6 1 0 -0.440742 1.247596 2.198087 7 6 0 -2.564748 -0.779579 -0.543839 8 1 0 -2.303896 -1.162311 -1.539182 9 1 0 -3.587037 -1.144791 -0.370759 10 6 0 -2.564924 0.780166 -0.542993 11 1 0 -2.304930 1.164024 -1.538123 12 1 0 -3.587164 1.144973 -0.368726 13 1 0 -1.609765 2.511298 0.474230 14 1 0 -1.610515 -2.511615 0.472693 15 6 0 0.602516 0.669467 -1.336597 16 1 0 0.091751 1.362175 -1.990663 17 6 0 0.602682 -0.669513 -1.336566 18 1 0 0.092095 -1.362385 -1.990595 19 6 0 1.516849 1.134766 -0.263942 20 6 0 1.517077 -1.134542 -0.263851 21 8 0 1.850202 2.246187 0.040744 22 8 0 1.850585 -2.245880 0.040969 23 8 0 2.013860 0.000184 0.381547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345558 0.000000 3 C 2.443023 2.850273 0.000000 4 C 1.458761 2.443035 1.345555 0.000000 5 H 1.086653 2.112281 3.402746 2.196189 0.000000 6 H 2.196188 3.402748 2.112288 1.086653 2.496933 7 C 2.513556 1.510620 2.593784 2.931441 3.499181 8 H 3.274840 2.141659 3.349007 3.757297 4.176022 9 H 3.163664 2.117538 3.318449 3.653778 4.062283 10 C 2.931388 2.593768 1.510621 2.513529 4.017287 11 H 3.757786 3.349492 2.141696 3.275138 4.822016 12 H 3.653100 3.317909 2.117487 3.163231 4.713204 13 H 3.433175 3.937128 1.088265 2.111749 4.298502 14 H 2.111747 1.088267 3.937133 3.433181 2.436214 15 C 3.518050 3.592233 3.014715 3.228517 4.154622 16 H 4.178092 4.127994 3.045896 3.671914 4.964317 17 C 3.228374 3.014627 3.592389 3.517891 3.730335 18 H 3.671498 3.045522 4.128418 4.177961 4.223390 19 C 3.591342 4.159102 3.290495 3.096039 3.946749 20 C 3.096004 3.290910 4.158800 3.590783 3.147459 21 O 4.374703 5.108317 3.645217 3.547212 4.703312 22 O 3.546901 3.645687 5.107933 4.373888 3.300960 23 O 3.307769 3.954330 3.953748 3.307327 3.299503 6 7 8 9 10 6 H 0.000000 7 C 4.017336 0.000000 8 H 4.821428 1.097832 0.000000 9 H 4.713985 1.099278 1.735502 0.000000 10 C 3.499165 1.559745 2.198578 2.186285 0.000000 11 H 4.176295 2.198567 2.326336 2.887415 1.097828 12 H 4.061899 2.186297 2.887958 2.289765 1.099285 13 H 2.436235 3.574678 4.246298 4.241533 2.223485 14 H 4.298491 2.223477 2.519730 2.546814 3.574681 15 C 3.730498 3.572081 3.441465 4.666554 3.267221 16 H 4.224016 3.706400 3.509415 4.737346 3.080974 17 C 4.154252 3.266978 2.955013 4.325785 3.572821 18 H 4.963968 3.080841 2.446340 4.025820 3.707536 19 C 3.147457 4.516912 4.636906 5.590836 4.106638 20 C 3.945729 4.106785 4.028284 5.105243 4.517384 21 O 3.301475 5.384122 5.600942 6.421186 4.688635 22 O 4.701884 4.689052 4.575009 5.563241 5.384671 23 O 3.298625 4.735823 4.866581 5.766019 4.735863 11 12 13 14 15 11 H 0.000000 12 H 1.735504 0.000000 13 H 2.519516 2.547062 0.000000 14 H 4.246872 4.240963 5.022914 0.000000 15 C 2.956085 4.326233 3.400827 4.276719 0.000000 16 H 2.447067 4.026446 3.208012 4.896130 1.080985 17 C 3.443355 4.667320 4.276852 3.400735 1.338980 18 H 3.511866 4.738591 4.896643 3.207398 2.194690 19 C 4.028696 5.105098 3.495062 4.859952 1.484284 20 C 4.638417 5.591105 4.859430 3.495806 2.289466 21 O 4.574824 5.562848 3.497079 5.899137 2.437177 22 O 5.602614 6.421436 5.898515 3.498030 3.457545 23 O 4.867402 5.765840 4.409642 4.410616 2.322036 16 17 18 19 20 16 H 0.000000 17 C 2.194687 0.000000 18 H 2.724560 1.080983 0.000000 19 C 2.250375 2.289464 3.353657 0.000000 20 C 3.353660 1.484280 2.250362 2.269309 0.000000 21 O 2.828469 3.457541 4.498785 1.199672 3.410730 22 O 4.498788 2.437170 2.828445 3.410736 1.199673 23 O 3.343187 2.322031 3.343177 1.396764 1.396759 21 22 23 21 O 0.000000 22 O 4.492067 0.000000 23 O 2.277599 2.277599 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1615131 0.7605714 0.6033766 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 790.4919083272 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= -0.000236 0.000000 0.000007 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.704407776 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.63D-02 4.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.39D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.76D-07 7.67D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D-10 3.16D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-13 6.42D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.71D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643218 -0.000064432 0.000155371 2 6 -0.001978813 -0.000112806 0.001221759 3 6 -0.001975954 0.000112772 0.001220375 4 6 -0.000641246 0.000064316 0.000154124 5 1 -0.000037803 -0.000002922 0.000003078 6 1 -0.000037456 0.000002894 0.000002815 7 6 -0.001372837 -0.000012460 0.000734118 8 1 -0.000032173 0.000016568 0.000089795 9 1 -0.000112581 -0.000005355 -0.000030220 10 6 -0.001375604 0.000013198 0.000736807 11 1 -0.000033255 -0.000016079 0.000089644 12 1 -0.000113086 0.000005250 -0.000029085 13 1 -0.000244820 -0.000000437 0.000155636 14 1 -0.000245279 0.000000482 0.000155862 15 6 0.002736405 -0.000000881 -0.002033346 16 1 0.000277019 -0.000004430 -0.000203130 17 6 0.002736769 0.000000059 -0.002033139 18 1 0.000277080 0.000004336 -0.000203097 19 6 0.001024065 0.000010105 -0.000505438 20 6 0.001024782 -0.000010298 -0.000505386 21 8 0.000136107 -0.000020187 0.000449432 22 8 0.000138362 0.000020180 0.000449394 23 8 0.000493535 0.000000127 -0.000075368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736769 RMS 0.000794629 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 = 0.000000086 at pt 67 Maximum DWI gradient std dev = 0.003963958 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 5.50230 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035346 -0.730275 1.448241 2 6 0 -1.684880 -1.425922 0.497627 3 6 0 -1.684471 1.425617 0.498533 4 6 0 -1.035053 0.729191 1.448651 5 1 0 -0.444287 -1.249578 2.197781 6 1 0 -0.443678 1.247834 2.198399 7 6 0 -2.573161 -0.779575 -0.539280 8 1 0 -2.306537 -1.161451 -1.533564 9 1 0 -3.596168 -1.145517 -0.372165 10 6 0 -2.573357 0.780169 -0.538416 11 1 0 -2.307666 1.163200 -1.532500 12 1 0 -3.596320 1.145680 -0.370039 13 1 0 -1.626882 2.512282 0.484915 14 1 0 -1.627667 -2.512600 0.483395 15 6 0 0.619077 0.669301 -1.348922 16 1 0 0.111428 1.362059 -2.005524 17 6 0 0.619246 -0.669352 -1.348890 18 1 0 0.111777 -1.362276 -2.005454 19 6 0 1.523101 1.134662 -0.266961 20 6 0 1.523333 -1.134440 -0.266869 21 8 0 1.850968 2.246236 0.042740 22 8 0 1.851362 -2.245930 0.042965 23 8 0 2.016187 0.000185 0.381281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345171 0.000000 3 C 2.443600 2.851540 0.000000 4 C 1.459467 2.443611 1.345168 0.000000 5 H 1.086663 2.112035 3.403258 2.196754 0.000000 6 H 2.196753 3.403260 2.112041 1.086663 2.497412 7 C 2.513473 1.510624 2.594166 2.931557 3.499216 8 H 3.270016 2.140594 3.348030 3.752974 4.171173 9 H 3.169245 2.118534 3.320155 3.659127 4.068145 10 C 2.931506 2.594150 1.510625 2.513447 4.017410 11 H 3.753514 3.348557 2.140638 3.270347 4.817538 12 H 3.658407 3.319576 2.118478 3.168783 4.718715 13 H 3.433961 3.938651 1.088275 2.111507 4.299306 14 H 2.111505 1.088276 3.938656 3.433966 2.436131 15 C 3.538369 3.620487 3.048186 3.250562 4.170365 16 H 4.197791 4.155157 3.082142 3.694086 4.979683 17 C 3.250435 3.048117 3.620632 3.538201 3.747884 18 H 3.693687 3.081792 4.155575 4.197654 4.241355 19 C 3.600772 4.175204 3.310461 3.106748 3.953501 20 C 3.106733 3.310899 4.174894 3.600204 3.155834 21 O 4.377884 5.117997 3.657936 3.550652 4.704584 22 O 3.550365 3.658434 5.117609 4.377064 3.302417 23 O 3.314186 3.968024 3.967427 3.313728 3.303863 6 7 8 9 10 6 H 0.000000 7 C 4.017458 0.000000 8 H 4.816892 1.097961 0.000000 9 H 4.719547 1.099265 1.735583 0.000000 10 C 3.499200 1.559744 2.198044 2.186789 0.000000 11 H 4.171477 2.198033 2.324651 2.887350 1.097956 12 H 4.067734 2.186802 2.887937 2.291198 1.099274 13 H 2.436150 3.575016 4.246469 4.241717 2.223339 14 H 4.299295 2.223331 2.520833 2.544778 3.575018 15 C 3.748018 3.597936 3.456148 4.692111 3.295580 16 H 4.241952 3.734097 3.526670 4.764668 3.114333 17 C 4.169972 3.295311 2.972620 4.353210 3.598707 18 H 4.979315 3.114176 2.472095 4.057520 3.735266 19 C 3.155793 4.529660 4.641395 5.605104 4.120718 20 C 3.952456 4.120849 4.034000 5.120596 4.530158 21 O 3.302889 5.391400 5.601957 6.430196 4.696994 22 O 4.703136 4.697404 4.577081 5.573045 5.391977 23 O 3.302951 4.745268 4.868467 5.777442 4.745327 11 12 13 14 15 11 H 0.000000 12 H 1.735584 0.000000 13 H 2.520605 2.545041 0.000000 14 H 4.247086 4.241103 5.024882 0.000000 15 C 2.973795 4.353702 3.435676 4.304619 0.000000 16 H 2.472916 4.058204 3.247617 4.922617 1.081086 17 C 3.458146 4.692918 4.304733 3.435615 1.338653 18 H 3.529224 4.765963 4.923116 3.247042 2.194469 19 C 4.034498 5.120470 3.519310 4.877796 1.484743 20 C 4.643008 5.605394 4.877255 3.520089 2.289541 21 O 4.576962 5.572661 3.515927 5.911142 2.437418 22 O 5.603728 6.430461 5.910506 3.516921 3.457521 23 O 4.869380 5.777272 4.426434 4.427436 2.322334 16 17 18 19 20 16 H 0.000000 17 C 2.194466 0.000000 18 H 2.724335 1.081085 0.000000 19 C 2.251029 2.289540 3.353937 0.000000 20 C 3.353939 1.484739 2.251017 2.269102 0.000000 21 O 2.828985 3.457518 4.499027 1.199587 3.410597 22 O 4.499029 2.437410 2.828961 3.410603 1.199588 23 O 3.343597 2.322329 3.343587 1.396563 1.396559 21 22 23 21 O 0.000000 22 O 4.492166 0.000000 23 O 2.277423 2.277423 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1591290 0.7551878 0.6005334 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 789.2362283697 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= -0.000245 0.000000 0.000015 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.704930686 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.75D-02 4.34D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.52D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.09D-10 3.05D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.06D-13 6.08D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.65D-16 2.18D-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 -0.000650725 -0.000051246 0.000170624 2 6 -0.001725342 -0.000083827 0.001040421 3 6 -0.001722503 0.000083885 0.001038977 4 6 -0.000648516 0.000051207 0.000169165 5 1 -0.000040247 -0.000002177 0.000005150 6 1 -0.000039846 0.000002153 0.000004838 7 6 -0.001282801 -0.000010717 0.000680734 8 1 -0.000044287 0.000013557 0.000078839 9 1 -0.000104985 -0.000004641 -0.000013416 10 6 -0.001286289 0.000011394 0.000684099 11 1 -0.000045567 -0.000012970 0.000078720 12 1 -0.000105586 0.000004431 -0.000012073 13 1 -0.000207566 -0.000001331 0.000129586 14 1 -0.000208042 0.000001397 0.000129846 15 6 0.002477070 0.000003682 -0.001792754 16 1 0.000255480 -0.000004692 -0.000181724 17 6 0.002477460 -0.000004555 -0.001792546 18 1 0.000255552 0.000004594 -0.000181696 19 6 0.000936796 0.000011478 -0.000453617 20 6 0.000937539 -0.000011699 -0.000453532 21 8 0.000159065 -0.000023916 0.000366691 22 8 0.000161304 0.000023875 0.000366790 23 8 0.000452037 0.000000119 -0.000063120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477460 RMS 0.000712384 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 = 0.000000096 at pt 67 Maximum DWI gradient std dev = 0.003870042 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 5.77742 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039916 -0.730595 1.449557 2 6 0 -1.696449 -1.426453 0.504405 3 6 0 -1.696020 1.426149 0.505300 4 6 0 -1.039606 0.729511 1.449956 5 1 0 -0.447749 -1.249783 2.198316 6 1 0 -0.447102 1.248038 2.198907 7 6 0 -2.581935 -0.779578 -0.534575 8 1 0 -2.310414 -1.160662 -1.527974 9 1 0 -3.605502 -1.146183 -0.372501 10 6 0 -2.582160 0.780177 -0.533686 11 1 0 -2.311666 1.162460 -1.526898 12 1 0 -3.605688 1.146316 -0.370254 13 1 0 -1.643059 2.513092 0.494811 14 1 0 -1.643885 -2.513411 0.493314 15 6 0 0.635791 0.669157 -1.361053 16 1 0 0.131581 1.361947 -2.020422 17 6 0 0.635963 -0.669215 -1.361019 18 1 0 0.131936 -1.362173 -2.020349 19 6 0 1.529481 1.134558 -0.269973 20 6 0 1.529718 -1.134338 -0.269881 21 8 0 1.851941 2.246272 0.044551 22 8 0 1.852347 -2.245965 0.044777 23 8 0 2.018557 0.000186 0.381065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344829 0.000000 3 C 2.444102 2.852601 0.000000 4 C 1.460106 2.444113 1.344826 0.000000 5 H 1.086674 2.111824 3.403689 2.197258 0.000000 6 H 2.197258 3.403690 2.111830 1.086674 2.497821 7 C 2.513365 1.510633 2.594497 2.931636 3.499220 8 H 3.265702 2.139664 3.347128 3.749102 4.166857 9 H 3.174089 2.119433 3.321678 3.663795 4.073235 10 C 2.931586 2.594481 1.510634 2.513339 4.017497 11 H 3.749705 3.347708 2.139715 3.266074 4.813556 12 H 3.663017 3.321048 2.119371 3.173589 4.723497 13 H 3.434650 3.939918 1.088283 2.111307 4.299991 14 H 2.111306 1.088285 3.939923 3.434655 2.436089 15 C 3.559049 3.648405 3.081178 3.272976 4.186347 16 H 4.218043 4.182299 3.118256 3.716878 4.995449 17 C 3.272869 3.081131 3.648540 3.558869 3.765682 18 H 3.716500 3.117934 4.182711 4.217899 4.259789 19 C 3.610731 4.191070 3.330155 3.118081 3.960679 20 C 3.118092 3.330617 4.190750 3.610153 3.164759 21 O 4.381622 5.127518 3.670548 3.554824 4.706345 22 O 3.554566 3.671078 5.127125 4.380797 3.304626 23 O 3.321140 3.981430 3.980815 3.320664 3.308699 6 7 8 9 10 6 H 0.000000 7 C 4.017544 0.000000 8 H 4.812837 1.098084 0.000000 9 H 4.724397 1.099253 1.735679 0.000000 10 C 3.499204 1.559755 2.197569 2.187252 0.000000 11 H 4.167198 2.197558 2.323122 2.887296 1.098079 12 H 4.072788 2.187267 2.887940 2.292500 1.099262 13 H 2.436107 3.575304 4.246585 4.241899 2.223221 14 H 4.299981 2.223212 2.521863 2.543008 3.575306 15 C 3.765777 3.624315 3.472207 4.718184 3.324466 16 H 4.260351 3.762584 3.545335 4.792927 3.148529 17 C 4.185924 3.324163 2.991743 4.381175 3.625125 18 H 4.995059 3.148339 2.499623 4.090294 3.763795 19 C 3.164669 4.542870 4.647084 5.619639 4.135302 20 C 3.959602 4.135410 4.041052 5.136260 4.543403 21 O 3.305044 5.399112 5.604036 6.439438 4.705852 22 O 4.704870 4.706251 4.580393 5.583168 5.399723 23 O 3.307742 4.755098 4.871549 5.788961 4.755182 11 12 13 14 15 11 H 0.000000 12 H 1.735678 0.000000 13 H 2.521616 2.543291 0.000000 14 H 4.247259 4.241229 5.026503 0.000000 15 C 2.993051 4.381725 3.469508 4.331782 0.000000 16 H 2.500563 4.091055 3.286469 4.948691 1.081182 17 C 3.474344 4.719044 4.331873 3.469483 1.338372 18 H 3.548022 4.794285 4.949174 3.285938 2.194275 19 C 4.041664 5.136162 3.542634 4.894950 1.485172 20 C 4.648828 5.619952 4.894386 3.543454 2.289619 21 O 4.580363 5.582802 3.533971 5.922564 2.437629 22 O 5.605937 6.439718 5.921910 3.535017 3.457500 23 O 4.872580 5.788803 4.442417 4.443450 2.322616 16 17 18 19 20 16 H 0.000000 17 C 2.194273 0.000000 18 H 2.724120 1.081180 0.000000 19 C 2.251644 2.289618 3.354194 0.000000 20 C 3.354195 1.485167 2.251631 2.268896 0.000000 21 O 2.829449 3.457498 4.499234 1.199505 3.410457 22 O 4.499235 2.437621 2.829425 3.410462 1.199506 23 O 3.343982 2.322611 3.343973 1.396370 1.396366 21 22 23 21 O 0.000000 22 O 4.492237 0.000000 23 O 2.277259 2.277259 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1568259 0.7497412 0.5976252 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 787.9764049850 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= -0.000255 0.000000 0.000023 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.705399021 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-02 4.42D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.66D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.19D-07 8.11D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.22D-10 2.94D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.12D-13 5.73D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.74D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000645638 -0.000040072 0.000178786 2 6 -0.001503764 -0.000063062 0.000883342 3 6 -0.001500901 0.000063196 0.000881811 4 6 -0.000643183 0.000040110 0.000177130 5 1 -0.000041412 -0.000001557 0.000006497 6 1 -0.000040955 0.000001536 0.000006135 7 6 -0.001195051 -0.000009179 0.000628925 8 1 -0.000053021 0.000011036 0.000068904 9 1 -0.000097974 -0.000004012 0.000000190 10 6 -0.001199317 0.000009797 0.000633025 11 1 -0.000054514 -0.000010347 0.000068822 12 1 -0.000098673 0.000003690 0.000001763 13 1 -0.000175319 -0.000001539 0.000107050 14 1 -0.000175811 0.000001622 0.000107341 15 6 0.002236785 0.000006151 -0.001576183 16 1 0.000234944 -0.000005016 -0.000161893 17 6 0.002237231 -0.000007077 -0.001575991 18 1 0.000235028 0.000004917 -0.000161870 19 6 0.000854957 0.000012320 -0.000405756 20 6 0.000855725 -0.000012562 -0.000405636 21 8 0.000180339 -0.000026234 0.000292552 22 8 0.000182565 0.000026166 0.000292780 23 8 0.000407960 0.000000116 -0.000047723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237231 RMS 0.000638185 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 = 0.000000103 at pt 67 Maximum DWI gradient std dev = 0.003801967 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 6.05254 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044939 -0.730883 1.451047 2 6 0 -1.707719 -1.426904 0.510821 3 6 0 -1.707267 1.426601 0.511703 4 6 0 -1.044608 0.729800 1.451432 5 1 0 -0.451650 -1.249954 2.199017 6 1 0 -0.450955 1.248207 2.199573 7 6 0 -2.591059 -0.779587 -0.529733 8 1 0 -2.315479 -1.159939 -1.522424 9 1 0 -3.615048 -1.146791 -0.371811 10 6 0 -2.591323 0.780193 -0.528809 11 1 0 -2.316892 1.161800 -1.521330 12 1 0 -3.615279 1.146879 -0.369408 13 1 0 -1.658329 2.513764 0.503933 14 1 0 -1.659203 -2.514082 0.502464 15 6 0 0.652623 0.669030 -1.372967 16 1 0 0.152155 1.361836 -2.035311 17 6 0 0.652799 -0.669096 -1.372931 18 1 0 0.152519 -1.362073 -2.035236 19 6 0 1.535976 1.134455 -0.272970 20 6 0 1.536220 -1.134237 -0.272877 21 8 0 1.853144 2.246294 0.046158 22 8 0 1.853563 -2.245988 0.046385 23 8 0 2.020938 0.000186 0.380927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344525 0.000000 3 C 2.444542 2.853505 0.000000 4 C 1.460683 2.444552 1.344522 0.000000 5 H 1.086685 2.111640 3.404049 2.197705 0.000000 6 H 2.197705 3.404050 2.111646 1.086685 2.498161 7 C 2.513235 1.510649 2.594792 2.931684 3.499198 8 H 3.261885 2.138862 3.346309 3.745670 4.163062 9 H 3.178247 2.120237 3.323037 3.667829 4.077608 10 C 2.931635 2.594775 1.510650 2.513209 4.017552 11 H 3.746350 3.346957 2.138922 3.262307 4.810059 12 H 3.666974 3.322340 2.120168 3.177698 4.727596 13 H 3.435259 3.940983 1.088291 2.111145 4.300576 14 H 2.111144 1.088293 3.940987 3.435264 2.436082 15 C 3.580018 3.675978 3.113676 3.295682 4.202498 16 H 4.238773 4.209393 3.154192 3.740199 5.011543 17 C 3.295601 3.113655 3.676100 3.579823 3.783651 18 H 3.739849 3.153902 4.209799 4.238620 4.278608 19 C 3.621166 4.206715 3.349580 3.129972 3.968222 20 C 3.130014 3.350071 4.206384 3.620573 3.174157 21 O 4.385907 5.136929 3.683091 3.559708 4.708570 22 O 3.559484 3.683658 5.136531 4.385073 3.307554 23 O 3.328546 3.994539 3.993905 3.328046 3.313909 6 7 8 9 10 6 H 0.000000 7 C 4.017599 0.000000 8 H 4.809249 1.098202 0.000000 9 H 4.728585 1.099241 1.735789 0.000000 10 C 3.499182 1.559780 2.197151 2.187677 0.000000 11 H 4.163449 2.197138 2.321739 2.887247 1.098197 12 H 4.077116 2.187693 2.887964 2.293672 1.099252 13 H 2.436099 3.575557 4.246653 4.242092 2.223129 14 H 4.300565 2.223119 2.522811 2.541490 3.575558 15 C 3.783698 3.651166 3.489570 4.744738 3.353826 16 H 4.279123 3.791792 3.565336 4.822060 3.183478 17 C 4.202036 3.353478 3.012300 4.409644 3.652028 18 H 5.011122 3.183245 2.528804 4.124062 3.793059 19 C 3.174004 4.556523 4.653932 5.634439 4.150368 20 C 3.967104 4.150444 4.049396 5.152233 4.557099 21 O 3.307907 5.407268 5.607164 6.448942 4.715223 22 O 4.707061 4.715603 4.584930 5.593642 5.407923 23 O 3.312897 4.765277 4.875772 5.800562 4.765394 11 12 13 14 15 11 H 0.000000 12 H 1.735787 0.000000 13 H 2.522539 2.541801 0.000000 14 H 4.247400 4.241348 5.027846 0.000000 15 C 3.013778 4.410268 3.502328 4.358209 0.000000 16 H 2.529899 4.124925 3.324538 4.974341 1.081272 17 C 3.491887 4.745663 4.358272 3.502348 1.338126 18 H 3.568196 4.823498 4.974803 3.324061 2.194102 19 C 4.050154 5.152173 3.565061 4.911445 1.485572 20 C 4.655845 5.634781 4.910855 3.565929 2.289698 21 O 4.585014 5.593305 3.551274 5.933463 2.437812 22 O 5.609229 6.449238 5.932789 3.552381 3.457477 23 O 4.876956 5.800419 4.457602 4.458672 2.322882 16 17 18 19 20 16 H 0.000000 17 C 2.194100 0.000000 18 H 2.723909 1.081270 0.000000 19 C 2.252223 2.289697 3.354428 0.000000 20 C 3.354429 1.485566 2.252209 2.268693 0.000000 21 O 2.829866 3.457476 4.499404 1.199427 3.410311 22 O 4.499405 2.437803 2.829842 3.410315 1.199427 23 O 3.344346 2.322878 3.344336 1.396186 1.396184 21 22 23 21 O 0.000000 22 O 4.492282 0.000000 23 O 2.277109 2.277111 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1546074 0.7442432 0.5946550 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 786.7142602100 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= -0.000266 0.000000 0.000030 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.705818517 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-02 4.49D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.79D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.43D-07 8.33D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.37D-10 2.87D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.20D-13 5.91D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.76D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000627964 -0.000031056 0.000179331 2 6 -0.001314600 -0.000048453 0.000750489 3 6 -0.001311628 0.000048647 0.000748816 4 6 -0.000625245 0.000031171 0.000177475 5 1 -0.000041183 -0.000001056 0.000007024 6 1 -0.000040668 0.000001038 0.000006607 7 6 -0.001110342 -0.000007815 0.000579730 8 1 -0.000058352 0.000009068 0.000060284 9 1 -0.000091361 -0.000003487 0.000010444 10 6 -0.001115425 0.000008385 0.000584598 11 1 -0.000060067 -0.000008276 0.000060245 12 1 -0.000092156 0.000003050 0.000012267 13 1 -0.000148143 -0.000001325 0.000088184 14 1 -0.000148655 0.000001424 0.000088508 15 6 0.002016193 0.000007250 -0.001383125 16 1 0.000215621 -0.000005373 -0.000143578 17 6 0.002016764 -0.000008232 -0.001382996 18 1 0.000215722 0.000005273 -0.000143562 19 6 0.000778650 0.000012721 -0.000362393 20 6 0.000779465 -0.000012983 -0.000362253 21 8 0.000199135 -0.000027434 0.000227586 22 8 0.000201357 0.000027348 0.000227941 23 8 0.000362881 0.000000116 -0.000031620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016764 RMS 0.000571866 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 = 0.000000102 at pt 68 Maximum DWI gradient std dev = 0.003795055 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 6.32766 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050346 -0.731144 1.452670 2 6 0 -1.718732 -1.427295 0.516910 3 6 0 -1.718254 1.426995 0.517775 4 6 0 -1.049990 0.730062 1.453037 5 1 0 -0.455902 -1.250092 2.199824 6 1 0 -0.455146 1.248344 2.200336 7 6 0 -2.600514 -0.779602 -0.524763 8 1 0 -2.321621 -1.159267 -1.516916 9 1 0 -3.624808 -1.147351 -0.370199 10 6 0 -2.600828 0.780215 -0.523793 11 1 0 -2.323240 1.161209 -1.515796 12 1 0 -3.625097 1.147376 -0.367595 13 1 0 -1.672784 2.514330 0.512343 14 1 0 -1.673714 -2.514647 0.510909 15 6 0 0.669534 0.668918 -1.384641 16 1 0 0.173087 1.361725 -2.050140 17 6 0 0.669716 -0.668992 -1.384605 18 1 0 0.173463 -1.361974 -2.050064 19 6 0 1.542571 1.134354 -0.275945 20 6 0 1.542822 -1.134138 -0.275851 21 8 0 1.854597 2.246305 0.047547 22 8 0 1.855031 -2.245999 0.047777 23 8 0 2.023299 0.000187 0.380884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344252 0.000000 3 C 2.444932 2.854291 0.000000 4 C 1.461207 2.444942 1.344250 0.000000 5 H 1.086697 2.111478 3.404352 2.198100 0.000000 6 H 2.198099 3.404353 2.111484 1.086697 2.498436 7 C 2.513087 1.510671 2.595061 2.931707 3.499156 8 H 3.258507 2.138168 3.345561 3.742624 4.159725 9 H 3.181813 2.120956 3.324260 3.671316 4.081365 10 C 2.931656 2.595044 1.510671 2.513060 4.017579 11 H 3.743400 3.346293 2.138238 3.258991 4.806990 12 H 3.670360 3.323478 2.120877 3.181199 4.731098 13 H 3.435803 3.941895 1.088298 2.111016 4.301077 14 H 2.111015 1.088300 3.941900 3.435808 2.436103 15 C 3.601179 3.703218 3.145696 3.318572 4.218719 16 H 4.259878 4.236432 3.189924 3.763929 5.027863 17 C 3.318524 3.145706 3.703325 3.600966 3.801686 18 H 3.763615 3.189675 4.236831 4.259715 4.297693 19 C 3.631998 4.222175 3.368770 3.142325 3.976041 20 C 3.142405 3.369295 4.221832 3.631387 3.183913 21 O 4.390702 5.146292 3.695625 3.565252 4.711209 22 O 3.565070 3.696234 5.145887 4.389857 3.311124 23 O 3.336294 4.007369 4.006711 3.335766 3.319364 6 7 8 9 10 6 H 0.000000 7 C 4.017627 0.000000 8 H 4.806067 1.098315 0.000000 9 H 4.732204 1.099230 1.735914 0.000000 10 C 3.499139 1.559817 2.196779 2.188066 0.000000 11 H 4.160168 2.196765 2.320477 2.887199 1.098308 12 H 4.080815 2.188086 2.888009 2.294728 1.099242 13 H 2.436120 3.575788 4.246669 4.242308 2.223060 14 H 4.301066 2.223050 2.523670 2.540200 3.575788 15 C 3.801671 3.678426 3.508100 4.771719 3.383595 16 H 4.298148 3.821638 3.586544 4.851976 3.219083 17 C 4.218209 3.383189 3.034135 4.438556 3.679355 18 H 5.027405 3.218796 2.559449 4.158710 3.822978 19 C 3.183682 4.570590 4.661833 5.649501 4.165885 20 C 3.974871 4.165920 4.058916 5.168508 4.571221 21 O 3.311395 5.415871 5.611262 6.458737 4.725110 22 O 4.709656 4.725463 4.590607 5.604495 5.416580 23 O 3.318281 4.775762 4.881015 5.812235 4.775922 11 12 13 14 15 11 H 0.000000 12 H 1.735912 0.000000 13 H 2.523365 2.540547 0.000000 14 H 4.247509 4.241471 5.028977 0.000000 15 C 3.035828 4.439276 3.534197 4.383949 0.000000 16 H 2.560738 4.159700 3.361853 4.999591 1.081356 17 C 3.510646 4.772727 4.383977 3.534272 1.337910 18 H 3.589627 4.853514 5.000029 3.361443 2.193945 19 C 4.059858 5.168497 3.586676 4.927356 1.485944 20 C 4.663960 5.649878 4.926733 3.587604 2.289773 21 O 4.590838 5.604198 3.567954 5.943933 2.437967 22 O 5.613535 6.459051 5.943234 3.569133 3.457450 23 O 4.882393 5.812111 4.472049 4.473165 2.323135 16 17 18 19 20 16 H 0.000000 17 C 2.193944 0.000000 18 H 2.723699 1.081354 0.000000 19 C 2.252765 2.289772 3.354640 0.000000 20 C 3.354640 1.485938 2.252751 2.268492 0.000000 21 O 2.830238 3.457449 4.499540 1.199351 3.410159 22 O 4.499540 2.437958 2.830214 3.410163 1.199351 23 O 3.344689 2.323130 3.344680 1.396014 1.396013 21 22 23 21 O 0.000000 22 O 4.492303 0.000000 23 O 2.276975 2.276977 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1524788 0.7387073 0.5916270 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 785.4522752710 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= 9.37D-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= -0.000276 0.000000 0.000036 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706194506 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.13D-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= 4.07D-02 4.55D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.93D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.67D-07 8.53D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.53D-10 2.80D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.30D-13 6.25D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.89D-16 2.28D-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 -0.000599370 -0.000024101 0.000172798 2 6 -0.001155499 -0.000037898 0.000640097 3 6 -0.001152312 0.000038140 0.000638217 4 6 -0.000596346 0.000024285 0.000170718 5 1 -0.000039725 -0.000000675 0.000006807 6 1 -0.000039148 0.000000657 0.000006331 7 6 -0.001028278 -0.000006519 0.000532881 8 1 -0.000060658 0.000007563 0.000052927 9 1 -0.000084956 -0.000003060 0.000017442 10 6 -0.001034191 0.000007062 0.000538524 11 1 -0.000062599 -0.000006672 0.000052938 12 1 -0.000085838 0.000002511 0.000019525 13 1 -0.000125798 -0.000000947 0.000072863 14 1 -0.000126343 0.000001058 0.000073226 15 6 0.001814304 0.000007801 -0.001211517 16 1 0.000197406 -0.000005721 -0.000126561 17 6 0.001815073 -0.000008841 -0.001211496 18 1 0.000197527 0.000005619 -0.000126553 19 6 0.000707706 0.000012735 -0.000323367 20 6 0.000708606 -0.000013019 -0.000323231 21 8 0.000214683 -0.000027687 0.000171812 22 8 0.000216922 0.000027591 0.000172286 23 8 0.000318833 0.000000117 -0.000016667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815073 RMS 0.000512641 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 = 0.000000092 at pt 68 Maximum DWI gradient std dev = 0.003878880 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 6.60278 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056061 -0.731381 1.454375 2 6 0 -1.729552 -1.427642 0.522720 3 6 0 -1.729041 1.427345 0.523565 4 6 0 -1.055673 0.730301 1.454721 5 1 0 -0.460408 -1.250202 2.200672 6 1 0 -0.459577 1.248453 2.201128 7 6 0 -2.610272 -0.779622 -0.519681 8 1 0 -2.328681 -1.158631 -1.511442 9 1 0 -3.634778 -1.147872 -0.367812 10 6 0 -2.610650 0.780241 -0.518653 11 1 0 -2.330559 1.160674 -1.510286 12 1 0 -3.635141 1.147815 -0.364953 13 1 0 -1.686564 2.514816 0.520139 14 1 0 -1.687562 -2.515131 0.518750 15 6 0 0.686486 0.668816 -1.396055 16 1 0 0.194305 1.361615 -2.064851 17 6 0 0.686676 -0.668901 -1.396019 18 1 0 0.194697 -1.361878 -2.064776 19 6 0 1.549254 1.134253 -0.278892 20 6 0 1.549514 -1.134041 -0.278797 21 8 0 1.856315 2.246304 0.048711 22 8 0 1.856766 -2.245999 0.048946 23 8 0 2.025618 0.000188 0.380942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344006 0.000000 3 C 2.445283 2.854987 0.000000 4 C 1.461683 2.445293 1.344004 0.000000 5 H 1.086709 2.111335 3.404611 2.198449 0.000000 6 H 2.198448 3.404611 2.111341 1.086709 2.498655 7 C 2.512926 1.510694 2.595310 2.931707 3.499097 8 H 3.255484 2.137554 3.344861 3.739884 4.156756 9 H 3.184904 2.121604 3.325377 3.674363 4.084630 10 C 2.931653 2.595292 1.510694 2.512897 4.017582 11 H 3.740780 3.345699 2.137636 3.256043 4.804268 12 H 3.673280 3.324486 2.121513 3.184209 4.734115 13 H 3.436295 3.942693 1.088305 2.110914 4.301512 14 H 2.110912 1.088306 3.942697 3.436300 2.436147 15 C 3.622426 3.730158 3.177276 3.341530 4.234907 16 H 4.281238 4.263414 3.225442 3.787926 5.044295 17 C 3.341524 3.177327 3.730247 3.622191 3.819672 18 H 3.787657 3.225244 4.263807 4.281063 4.316906 19 C 3.643140 4.237506 3.387781 3.155033 3.984043 20 C 3.155161 3.388349 4.237147 3.642507 3.193907 21 O 4.395956 5.155677 3.708228 3.571386 4.714201 22 O 3.571254 3.708888 5.155263 4.395096 3.315242 23 O 3.344278 4.019963 4.019277 3.343713 3.324938 6 7 8 9 10 6 H 0.000000 7 C 4.017633 0.000000 8 H 4.803205 1.098422 0.000000 9 H 4.735370 1.099220 1.736056 0.000000 10 C 3.499078 1.559863 2.196443 2.188427 0.000000 11 H 4.157267 2.196425 2.319306 2.887147 1.098415 12 H 4.084006 2.188449 2.888073 2.295689 1.099234 13 H 2.436164 3.576000 4.246627 4.242555 2.223010 14 H 4.301500 2.222999 2.524442 2.539101 3.576000 15 C 3.819577 3.706024 3.527621 4.799058 3.413701 16 H 4.317284 3.852024 3.608789 4.882554 3.255226 17 C 4.234337 3.413223 3.057048 4.467839 3.707040 18 H 5.043792 3.254872 2.591318 4.194086 3.853459 19 C 3.193578 4.585035 4.670640 5.664820 4.181819 20 C 3.982807 4.181801 4.069450 5.185075 4.585736 21 O 3.315412 5.424914 5.616213 6.468850 4.735506 22 O 4.712592 4.735823 4.597298 5.615747 5.425689 23 O 3.323768 4.786512 4.887116 5.823981 4.786725 11 12 13 14 15 11 H 0.000000 12 H 1.736054 0.000000 13 H 2.524094 2.539494 0.000000 14 H 4.247584 4.241600 5.029947 0.000000 15 C 3.059009 4.468676 3.565232 4.409093 0.000000 16 H 2.592847 4.195237 3.398487 5.024497 1.081434 17 C 3.530455 4.800172 4.409079 3.565377 1.337717 18 H 3.612153 4.884221 5.024906 3.398161 2.193801 19 C 4.070623 5.185126 3.607620 4.942794 1.486289 20 C 4.673034 5.665239 4.942131 3.608622 2.289842 21 O 4.597714 5.615504 3.584178 5.954096 2.438098 22 O 5.618746 6.469183 5.953366 3.585444 3.457416 23 O 4.888737 5.823881 4.485869 4.487040 2.323372 16 17 18 19 20 16 H 0.000000 17 C 2.193800 0.000000 18 H 2.723493 1.081433 0.000000 19 C 2.253271 2.289842 3.354829 0.000000 20 C 3.354829 1.486281 2.253256 2.268294 0.000000 21 O 2.830565 3.457415 4.499642 1.199278 3.410003 22 O 4.499643 2.438087 2.830541 3.410007 1.199278 23 O 3.345010 2.323367 3.345001 1.395853 1.395853 21 22 23 21 O 0.000000 22 O 4.492303 0.000000 23 O 2.276857 2.276859 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1504458 0.7331457 0.5885452 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 784.1929110744 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= -0.000284 0.000000 0.000041 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706531540 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.13D-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= 4.16D-02 4.61D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.06D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.92D-07 8.70D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.69D-10 2.71D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.41D-13 6.59D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.98D-16 2.46D-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 -0.000562743 -0.000018909 0.000160577 2 6 -0.001021705 -0.000029864 0.000548932 3 6 -0.001018183 0.000030140 0.000546781 4 6 -0.000559354 0.000019141 0.000158227 5 1 -0.000037408 -0.000000401 0.000006054 6 1 -0.000036763 0.000000379 0.000005510 7 6 -0.000947769 -0.000005230 0.000487152 8 1 -0.000060588 0.000006374 0.000046625 9 1 -0.000078609 -0.000002706 0.000021519 10 6 -0.000954512 0.000005777 0.000493565 11 1 -0.000062779 -0.000005386 0.000046694 12 1 -0.000079569 0.000002051 0.000023869 13 1 -0.000107714 -0.000000588 0.000060683 14 1 -0.000108306 0.000000711 0.000061094 15 6 0.001628456 0.000008308 -0.001058163 16 1 0.000180204 -0.000006037 -0.000110654 17 6 0.001629455 -0.000009410 -0.001058268 18 1 0.000180339 0.000005931 -0.000110654 19 6 0.000641732 0.000012417 -0.000287991 20 6 0.000642748 -0.000012726 -0.000287878 21 8 0.000226426 -0.000027140 0.000124932 22 8 0.000228718 0.000027044 0.000125508 23 8 0.000277925 0.000000120 -0.000004112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629455 RMS 0.000459274 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 = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.004081973 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 6.87791 # 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 -1.062016 -0.731597 1.456114 2 6 0 -1.740253 -1.427954 0.528303 3 6 0 -1.739702 1.427661 0.529122 4 6 0 -1.061589 0.730521 1.456432 5 1 0 -0.465096 -1.250289 2.201505 6 1 0 -0.464170 1.248539 2.201891 7 6 0 -2.620302 -0.779643 -0.514514 8 1 0 -2.336490 -1.158015 -1.505998 9 1 0 -3.644948 -1.148366 -0.364822 10 6 0 -2.620762 0.780271 -0.513413 11 1 0 -2.338692 1.160186 -1.504795 12 1 0 -3.645404 1.148203 -0.361643 13 1 0 -1.699835 2.515241 0.527438 14 1 0 -1.700918 -2.515553 0.526107 15 6 0 0.703445 0.668722 -1.407190 16 1 0 0.215742 1.361509 -2.079386 17 6 0 0.703647 -0.668820 -1.407155 18 1 0 0.216155 -1.361789 -2.079314 19 6 0 1.556018 1.134155 -0.281806 20 6 0 1.556290 -1.133946 -0.281710 21 8 0 1.858309 2.246295 0.049653 22 8 0 1.858779 -2.245990 0.049892 23 8 0 2.027892 0.000189 0.381103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343782 0.000000 3 C 2.445602 2.855615 0.000000 4 C 1.462118 2.445613 1.343780 0.000000 5 H 1.086721 2.111207 3.404835 2.198760 0.000000 6 H 2.198760 3.404835 2.111213 1.086721 2.498829 7 C 2.512755 1.510715 2.595539 2.931690 3.499025 8 H 3.252726 2.136995 3.344188 3.737370 4.154059 9 H 3.187639 2.122193 3.326412 3.677082 4.087528 10 C 2.931632 2.595520 1.510716 2.512725 4.017567 11 H 3.738413 3.345159 2.137090 3.253378 4.801813 12 H 3.675837 3.325385 2.122089 3.186841 4.736755 13 H 3.436744 3.943402 1.088311 2.110833 4.301895 14 H 2.110831 1.088313 3.943406 3.436749 2.436207 15 C 3.643660 3.756840 3.208467 3.364445 4.250973 16 H 4.302733 4.290345 3.260743 3.812050 5.060736 17 C 3.364494 3.208572 3.756908 3.643397 3.837511 18 H 3.811838 3.260610 4.290728 4.302544 4.336120 19 C 3.654518 4.252773 3.406687 3.168005 3.992156 20 C 3.168193 3.407310 4.252393 3.653856 3.204043 21 O 4.401622 5.165158 3.720985 3.578044 4.717497 22 O 3.577973 3.721706 5.164730 4.400740 3.319827 23 O 3.352416 4.032391 4.031668 3.351806 3.330548 6 7 8 9 10 6 H 0.000000 7 C 4.017622 0.000000 8 H 4.800576 1.098524 0.000000 9 H 4.738198 1.099211 1.736214 0.000000 10 C 3.499005 1.559914 2.196130 2.188762 0.000000 11 H 4.154655 2.196109 2.318203 2.887085 1.098516 12 H 4.086811 2.188788 2.888157 2.296572 1.099227 13 H 2.436225 3.576196 4.246528 4.242830 2.222971 14 H 4.301882 2.222958 2.525136 2.538150 3.576195 15 C 3.837313 3.733889 3.547948 4.826683 3.444072 16 H 4.336400 3.882846 3.631895 4.913667 3.291786 17 C 4.250326 3.443505 3.080830 4.497411 3.735014 18 H 5.060175 3.291350 2.624159 4.230030 3.884400 19 C 3.203590 4.599828 4.680204 5.680391 4.198138 20 C 3.990836 4.198053 4.080833 5.201922 4.600617 21 O 3.319872 5.434385 5.621896 6.479302 4.746403 22 O 4.715816 4.746672 4.604863 5.627413 5.435242 23 O 3.329267 4.797497 4.893916 5.835812 4.797777 11 12 13 14 15 11 H 0.000000 12 H 1.736213 0.000000 13 H 2.524734 2.538601 0.000000 14 H 4.247632 4.241725 5.030794 0.000000 15 C 3.083125 4.498395 3.595577 4.433758 0.000000 16 H 2.625989 4.231380 3.434539 5.049137 1.081506 17 C 3.551144 4.827930 4.433692 3.595811 1.337542 18 H 3.635612 4.915495 5.049509 3.434320 2.193668 19 C 4.082296 5.202053 3.628065 4.957895 1.486605 20 C 4.682933 5.680864 4.957181 3.629161 2.289904 21 O 4.605514 5.627239 3.600139 5.964084 2.438203 22 O 5.624754 6.479656 5.963313 3.601512 3.457373 23 O 4.895841 5.835742 4.499205 4.500446 2.323593 16 17 18 19 20 16 H 0.000000 17 C 2.193668 0.000000 18 H 2.723298 1.081504 0.000000 19 C 2.253735 2.289905 3.354996 0.000000 20 C 3.354997 1.486596 2.253719 2.268101 0.000000 21 O 2.830844 3.457373 4.499715 1.199208 3.409845 22 O 4.499716 2.438192 2.830820 3.409848 1.199208 23 O 3.345307 2.323589 3.345299 1.395704 1.395705 21 22 23 21 O 0.000000 22 O 4.492284 0.000000 23 O 2.276753 2.276757 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1485132 0.7275674 0.5854128 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 782.9379787074 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= -0.000293 0.000000 0.000045 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706833217 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.14D-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= 4.24D-02 4.66D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.16D-07 8.82D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.85D-10 2.60D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.52D-13 6.91D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.08D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521314 -0.000015086 0.000144466 2 6 -0.000906994 -0.000023415 0.000472708 3 6 -0.000902991 0.000023712 0.000470210 4 6 -0.000517468 0.000015334 0.000141781 5 1 -0.000034655 -0.000000212 0.000005017 6 1 -0.000033930 0.000000182 0.000004392 7 6 -0.000867838 -0.000003951 0.000441260 8 1 -0.000058908 0.000005375 0.000041124 9 1 -0.000072222 -0.000002404 0.000023177 10 6 -0.000875484 0.000004542 0.000448511 11 1 -0.000061417 -0.000004273 0.000041259 12 1 -0.000073264 0.000001644 0.000025823 13 1 -0.000093064 -0.000000339 0.000051030 14 1 -0.000093727 0.000000476 0.000051503 15 6 0.001455245 0.000008926 -0.000919459 16 1 0.000163792 -0.000006303 -0.000095720 17 6 0.001456439 -0.000010096 -0.000919661 18 1 0.000163936 0.000006190 -0.000095724 19 6 0.000580157 0.000011847 -0.000255378 20 6 0.000581302 -0.000012185 -0.000255293 21 8 0.000234095 -0.000025988 0.000086455 22 8 0.000236488 0.000025898 0.000087108 23 8 0.000241823 0.000000124 0.000005413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456439 RMS 0.000410391 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 = 0.000000057 at pt 68 Maximum DWI gradient std dev = 0.004420432 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 7.15304 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068169 -0.731796 1.457844 2 6 0 -1.750905 -1.428237 0.533699 3 6 0 -1.750301 1.427949 0.534484 4 6 0 -1.067690 0.730722 1.458126 5 1 0 -0.469930 -1.250361 2.202283 6 1 0 -0.468881 1.248609 2.202578 7 6 0 -2.630577 -0.779663 -0.509297 8 1 0 -2.344902 -1.157413 -1.500592 9 1 0 -3.655310 -1.148840 -0.361392 10 6 0 -2.631140 0.780301 -0.508102 11 1 0 -2.347520 1.159746 -1.499328 12 1 0 -3.655883 1.148540 -0.357802 13 1 0 -1.712758 2.515619 0.534345 14 1 0 -1.713950 -2.515928 0.533089 15 6 0 0.720384 0.668635 -1.418021 16 1 0 0.237336 1.361412 -2.093684 17 6 0 0.720601 -0.668749 -1.417989 18 1 0 0.237777 -1.361713 -2.093616 19 6 0 1.562866 1.134058 -0.284680 20 6 0 1.563153 -1.133854 -0.284584 21 8 0 1.860591 2.246278 0.050380 22 8 0 1.861085 -2.245974 0.050626 23 8 0 2.030136 0.000191 0.381360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343579 0.000000 3 C 2.445894 2.856186 0.000000 4 C 1.462518 2.445905 1.343577 0.000000 5 H 1.086733 2.111092 3.405033 2.199040 0.000000 6 H 2.199041 3.405033 2.111099 1.086733 2.498970 7 C 2.512579 1.510732 2.595749 2.931660 3.498946 8 H 3.250160 2.136473 3.343529 3.735015 4.151559 9 H 3.190117 2.122736 3.327386 3.679562 4.090157 10 C 2.931597 2.595727 1.510732 2.512546 4.017537 11 H 3.736247 3.344668 2.136585 3.250932 4.799571 12 H 3.678111 3.326183 2.122613 3.189187 4.739099 13 H 3.437157 3.944040 1.088318 2.110768 4.302237 14 H 2.110766 1.088319 3.944045 3.437162 2.436279 15 C 3.664796 3.783299 3.239308 3.387224 4.266848 16 H 4.324259 4.317220 3.295815 3.836172 5.077097 17 C 3.387343 3.239483 3.783338 3.664498 3.855127 18 H 3.836035 3.295765 4.317590 4.324049 4.355226 19 C 3.666081 4.268041 3.425562 3.181176 4.000337 20 C 3.181440 3.426256 4.267632 3.665381 3.214265 21 O 4.407666 5.174801 3.733974 3.585176 4.721069 22 O 3.585182 3.734773 5.174354 4.406756 3.324831 23 O 3.360672 4.044736 4.043964 3.360004 3.336160 6 7 8 9 10 6 H 0.000000 7 C 4.017597 0.000000 8 H 4.798111 1.098622 0.000000 9 H 4.740785 1.099203 1.736381 0.000000 10 C 3.498924 1.559964 2.195838 2.189071 0.000000 11 H 4.152263 2.195812 2.317162 2.887003 1.098612 12 H 4.089321 2.189103 2.888263 2.297383 1.099222 13 H 2.436298 3.576375 4.246380 4.243126 2.222937 14 H 4.302224 2.222924 2.525771 2.537303 3.576373 15 C 3.854797 3.761952 3.568928 4.854522 3.474642 16 H 4.355380 3.914001 3.655707 4.945189 3.328651 17 C 4.266103 3.473962 3.105306 4.527194 3.763218 18 H 5.076459 3.328108 2.657752 4.266385 3.915707 19 C 3.213654 4.614947 4.690409 5.696215 4.214825 20 C 3.998908 4.214655 4.092936 5.219050 4.615847 21 O 3.324716 5.444277 5.628215 6.490112 4.757798 22 O 4.719295 4.758005 4.613195 5.639510 5.445236 23 O 3.334737 4.808709 4.901301 5.847756 4.809076 11 12 13 14 15 11 H 0.000000 12 H 1.736382 0.000000 13 H 2.525300 2.537827 0.000000 14 H 4.247671 4.241830 5.031548 0.000000 15 C 3.108027 4.528364 3.625363 4.458055 0.000000 16 H 2.659964 4.267992 3.470100 5.073580 1.081570 17 C 3.572587 4.855939 4.457919 3.625715 1.337384 18 H 3.659876 4.947222 5.073901 3.470018 2.193548 19 C 4.094770 5.219281 3.648181 4.972792 1.486895 20 C 4.693566 5.696755 4.972011 3.649399 2.289958 21 O 4.614146 5.639427 3.616019 5.974023 2.438285 22 O 5.631487 6.490491 5.973199 3.617529 3.457321 23 O 4.903614 5.847724 4.512210 4.513541 2.323799 16 17 18 19 20 16 H 0.000000 17 C 2.193550 0.000000 18 H 2.723125 1.081568 0.000000 19 C 2.254154 2.289959 3.355142 0.000000 20 C 3.355143 1.486884 2.254138 2.267912 0.000000 21 O 2.831070 3.457321 4.499760 1.199141 3.409686 22 O 4.499762 2.438273 2.831046 3.409689 1.199141 23 O 3.345579 2.323794 3.345570 1.395567 1.395569 21 22 23 21 O 0.000000 22 O 4.492251 0.000000 23 O 2.276664 2.276668 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1466855 0.7219767 0.5822304 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 781.6882934625 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= -0.000303 0.000000 0.000050 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707102199 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.16D-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= 4.31D-02 4.70D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-04 2.62D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.38D-07 8.88D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.00D-10 2.48D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.62D-13 7.20D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.13D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477719 -0.000012232 0.000126068 2 6 -0.000805117 -0.000017940 0.000406878 3 6 -0.000800445 0.000018256 0.000403921 4 6 -0.000473265 0.000012462 0.000122944 5 1 -0.000031785 -0.000000084 0.000003899 6 1 -0.000030957 0.000000038 0.000003167 7 6 -0.000788276 -0.000002704 0.000394653 8 1 -0.000056242 0.000004498 0.000036164 9 1 -0.000065755 -0.000002140 0.000023041 10 6 -0.000797111 0.000003386 0.000402996 11 1 -0.000059195 -0.000003236 0.000036374 12 1 -0.000066909 0.000001255 0.000026077 13 1 -0.000080881 -0.000000219 0.000043178 14 1 -0.000081649 0.000000375 0.000043733 15 6 0.001291470 0.000009682 -0.000792083 16 1 0.000147696 -0.000006489 -0.000081676 17 6 0.001292777 -0.000010943 -0.000792327 18 1 0.000147853 0.000006365 -0.000081679 19 6 0.000522305 0.000011099 -0.000224657 20 6 0.000523573 -0.000011472 -0.000224586 21 8 0.000237727 -0.000024413 0.000055751 22 8 0.000240274 0.000024326 0.000056466 23 8 0.000211633 0.000000129 0.000011697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292777 RMS 0.000364780 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 = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.004871461 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 7.42818 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074502 -0.731979 1.459529 2 6 0 -1.761565 -1.428493 0.538925 3 6 0 -1.760890 1.428212 0.539664 4 6 0 -1.073954 0.730908 1.459763 5 1 0 -0.474904 -1.250421 2.202978 6 1 0 -0.473693 1.248666 2.203153 7 6 0 -2.641083 -0.779679 -0.504068 8 1 0 -2.353830 -1.156818 -1.495242 9 1 0 -3.665862 -1.149302 -0.357649 10 6 0 -2.641784 0.780330 -0.502747 11 1 0 -2.357001 1.159367 -1.493897 12 1 0 -3.666590 1.148820 -0.353513 13 1 0 -1.725455 2.515958 0.540925 14 1 0 -1.726791 -2.516263 0.539770 15 6 0 0.737273 0.668554 -1.428519 16 1 0 0.259017 1.361327 -2.107675 17 6 0 0.737510 -0.668687 -1.428490 18 1 0 0.259491 -1.361653 -2.107612 19 6 0 1.569811 1.133963 -0.287504 20 6 0 1.570116 -1.133765 -0.287407 21 8 0 1.863181 2.246255 0.050912 22 8 0 1.863702 -2.245952 0.051165 23 8 0 2.032389 0.000193 0.381703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343391 0.000000 3 C 2.446161 2.856705 0.000000 4 C 1.462887 2.446174 1.343390 0.000000 5 H 1.086746 2.110990 3.405209 2.199294 0.000000 6 H 2.199296 3.405210 2.110997 1.086746 2.499088 7 C 2.512402 1.510743 2.595939 2.931620 3.498861 8 H 3.247744 2.135983 3.342873 3.732780 4.149211 9 H 3.192404 2.123238 3.328313 3.681870 4.092584 10 C 2.931549 2.595914 1.510743 2.512365 4.017495 11 H 3.734262 3.344238 2.136117 3.248675 4.797525 12 H 3.680142 3.326876 2.123091 3.191297 4.741188 13 H 3.437538 3.944617 1.088324 2.110715 4.302547 14 H 2.110713 1.088326 3.944622 3.437543 2.436357 15 C 3.685762 3.809546 3.269808 3.409781 4.282478 16 H 4.345704 4.344000 3.330601 3.860162 5.093289 17 C 3.409992 3.270077 3.809543 3.685414 3.872457 18 H 3.860119 3.330659 4.344347 4.345463 4.374116 19 C 3.677805 4.283367 3.444468 3.194509 4.008572 20 C 3.194874 3.445256 4.282916 3.677052 3.224552 21 O 4.414075 5.184661 3.747261 3.592756 4.724910 22 O 3.592860 3.748161 5.184185 4.413124 3.330234 23 O 3.369058 4.057086 4.056249 3.368312 3.341796 6 7 8 9 10 6 H 0.000000 7 C 4.017563 0.000000 8 H 4.795769 1.098715 0.000000 9 H 4.743195 1.099196 1.736549 0.000000 10 C 3.498836 1.560010 2.195566 2.189354 0.000000 11 H 4.150060 2.195533 2.316187 2.886889 1.098703 12 H 4.091589 2.189392 2.888399 2.298126 1.099218 13 H 2.436378 3.576536 4.246189 4.243436 2.222907 14 H 4.302533 2.222892 2.526370 2.536521 3.576532 15 C 3.871952 3.790156 3.590453 4.882517 3.505365 16 H 4.374105 3.945383 3.680094 4.977000 3.365709 17 C 4.281599 3.504535 3.130353 4.557124 3.791607 18 H 5.092546 3.365023 2.691913 4.303005 3.947288 19 C 3.223731 4.630395 4.701198 5.712311 4.231893 20 C 4.006997 4.231609 4.105697 5.236472 4.631440 21 O 3.329911 5.454601 5.635129 6.501311 4.769715 22 O 4.723010 4.769835 4.622247 5.652066 5.455695 23 O 3.340182 4.820180 4.909227 5.859867 4.820660 11 12 13 14 15 11 H 0.000000 12 H 1.736551 0.000000 13 H 2.525806 2.537143 0.000000 14 H 4.247731 4.241887 5.032222 0.000000 15 C 3.133641 4.558542 3.654675 4.482058 0.000000 16 H 2.694635 4.304954 3.505194 5.097853 1.081626 17 C 3.594726 4.884158 4.481825 3.655184 1.337241 18 H 3.684863 4.979302 5.098101 3.505292 2.193442 19 C 4.108026 5.236838 3.668104 4.987596 1.487158 20 C 4.704924 5.712937 4.986722 3.669485 2.290004 21 O 4.623602 5.652105 3.631964 5.984017 2.438344 22 O 5.638949 6.501720 5.983118 3.633654 3.457261 23 O 4.912057 5.859885 4.525022 4.526474 2.323992 16 17 18 19 20 16 H 0.000000 17 C 2.193445 0.000000 18 H 2.722980 1.081624 0.000000 19 C 2.254528 2.290004 3.355269 0.000000 20 C 3.355270 1.487145 2.254510 2.267728 0.000000 21 O 2.831242 3.457260 4.499783 1.199077 3.409528 22 O 4.499785 2.438330 2.831218 3.409530 1.199077 23 O 3.345824 2.323986 3.345815 1.395440 1.395444 21 22 23 21 O 0.000000 22 O 4.492207 0.000000 23 O 2.276588 2.276593 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1449694 0.7163728 0.5789953 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 780.4437133406 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= -0.000315 0.000000 0.000055 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707340410 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.17D-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= 4.37D-02 4.96D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-04 2.65D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.57D-07 9.11D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.13D-10 2.77D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.72D-13 7.49D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.28D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000433384 -0.000010063 0.000106560 2 6 -0.000711488 -0.000013119 0.000347646 3 6 -0.000705879 0.000013473 0.000344051 4 6 -0.000428049 0.000010245 0.000102833 5 1 -0.000028918 -0.000000003 0.000002804 6 1 -0.000027945 -0.000000066 0.000001915 7 6 -0.000709761 -0.000001533 0.000347698 8 1 -0.000052937 0.000003752 0.000031546 9 1 -0.000059219 -0.000001915 0.000021752 10 6 -0.000720423 0.000002350 0.000357680 11 1 -0.000056553 -0.000002241 0.000031858 12 1 -0.000060552 0.000000847 0.000025376 13 1 -0.000070265 -0.000000195 0.000036452 14 1 -0.000071185 0.000000391 0.000037125 15 6 0.001134834 0.000010507 -0.000673710 16 1 0.000131491 -0.000006562 -0.000068538 17 6 0.001136185 -0.000011907 -0.000673952 18 1 0.000131676 0.000006422 -0.000068537 19 6 0.000467558 0.000010117 -0.000195172 20 6 0.000468949 -0.000010529 -0.000195086 21 8 0.000237573 -0.000022491 0.000032102 22 8 0.000240335 0.000022386 0.000032895 23 8 0.000187957 0.000000134 0.000014702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136185 RMS 0.000321646 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 = 0.000000036 at pt 37 Maximum DWI gradient std dev = 0.005366294 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 7.70331 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081012 -0.732147 1.461131 2 6 0 -1.772274 -1.428723 0.543975 3 6 0 -1.771501 1.428449 0.544649 4 6 0 -1.080369 0.731080 1.461297 5 1 0 -0.480029 -1.250475 2.203560 6 1 0 -0.478592 1.248714 2.203566 7 6 0 -2.651829 -0.779690 -0.498859 8 1 0 -2.363240 -1.156216 -1.489976 9 1 0 -3.676614 -1.149767 -0.353680 10 6 0 -2.652726 0.780360 -0.497361 11 1 0 -2.367194 1.159070 -1.488514 12 1 0 -3.677561 1.149025 -0.348774 13 1 0 -1.737997 2.516262 0.547196 14 1 0 -1.739535 -2.516561 0.546182 15 6 0 0.754081 0.668478 -1.438642 16 1 0 0.280689 1.361252 -2.121272 17 6 0 0.754341 -0.668635 -1.438616 18 1 0 0.281204 -1.361612 -2.121214 19 6 0 1.576876 1.133870 -0.290264 20 6 0 1.577203 -1.133678 -0.290166 21 8 0 1.866102 2.246228 0.051268 22 8 0 1.866658 -2.245926 0.051532 23 8 0 2.034714 0.000195 0.382114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343219 0.000000 3 C 2.446403 2.857172 0.000000 4 C 1.463226 2.446418 1.343217 0.000000 5 H 1.086759 2.110898 3.405366 2.199527 0.000000 6 H 2.199529 3.405367 2.110906 1.086758 2.499189 7 C 2.512228 1.510749 2.596106 2.931574 3.498774 8 H 3.245455 2.135522 3.342207 3.730638 4.146996 9 H 3.194542 2.123702 3.329212 3.684049 4.094847 10 C 2.931493 2.596078 1.510749 2.512186 4.017446 11 H 3.732475 3.343891 2.135689 3.246611 4.795697 12 H 3.681932 3.327446 2.123522 3.193187 4.743017 13 H 3.437887 3.945135 1.088332 2.110671 4.302828 14 H 2.110668 1.088333 3.945140 3.437893 2.436438 15 C 3.706480 3.835556 3.299934 3.432022 4.297795 16 H 4.366939 4.370601 3.364986 3.883864 5.109205 17 C 3.432359 3.300330 3.835489 3.706057 3.889428 18 H 3.883948 3.365190 4.370911 4.366649 4.392663 19 C 3.689684 4.298795 3.463449 3.207983 4.016854 20 C 3.208484 3.464366 4.298282 3.688852 3.234890 21 O 4.420849 5.194786 3.760896 3.600770 4.729019 22 O 3.601007 3.761934 5.194266 4.419838 3.336029 23 O 3.377625 4.069540 4.068611 3.376769 3.347503 6 7 8 9 10 6 H 0.000000 7 C 4.017523 0.000000 8 H 4.793521 1.098803 0.000000 9 H 4.745479 1.099189 1.736710 0.000000 10 C 3.498746 1.560051 2.195316 2.189607 0.000000 11 H 4.148049 2.195273 2.315290 2.886721 1.098788 12 H 4.093627 2.189656 2.888584 2.298797 1.099218 13 H 2.436461 3.576678 4.245951 4.243770 2.222878 14 H 4.302812 2.222861 2.526952 2.535774 3.576672 15 C 3.888681 3.818456 3.612456 4.910623 3.536221 16 H 4.392425 3.976873 3.704935 5.008976 3.402858 17 C 4.296725 3.535177 3.155897 4.587149 3.820163 18 H 5.108309 3.401963 2.726487 4.339743 3.979055 19 C 3.233779 4.646199 4.712570 5.728715 4.249398 20 C 4.015070 4.248950 4.119119 5.254225 4.647447 21 O 3.335418 5.465393 5.642641 6.512946 4.782214 22 O 4.726940 4.782207 4.632036 5.665124 5.466674 23 O 3.345624 4.831979 4.917723 5.872229 4.832621 11 12 13 14 15 11 H 0.000000 12 H 1.736712 0.000000 13 H 2.526257 2.536535 0.000000 14 H 4.247847 4.241864 5.032823 0.000000 15 C 3.159988 4.588920 3.683518 4.505787 0.000000 16 H 2.729935 4.342180 3.539754 5.121918 1.081675 17 C 3.617592 4.912575 4.505415 3.684246 1.337113 18 H 3.710546 5.011652 5.122059 3.540097 2.193350 19 C 4.122150 5.254784 3.687916 5.002386 1.487398 20 C 4.717096 5.729460 5.001379 3.689524 2.290042 21 O 4.633966 5.665340 3.648066 5.994140 2.438384 22 O 5.647233 6.513394 5.993134 3.650006 3.457195 23 O 4.921284 5.872315 4.537752 4.539375 2.324171 16 17 18 19 20 16 H 0.000000 17 C 2.193355 0.000000 18 H 2.722864 1.081673 0.000000 19 C 2.254860 2.290043 3.355380 0.000000 20 C 3.355380 1.487382 2.254840 2.267548 0.000000 21 O 2.831368 3.457195 4.499788 1.199015 3.409371 22 O 4.499790 2.438368 2.831343 3.409373 1.199015 23 O 3.346045 2.324165 3.346037 1.395323 1.395329 21 22 23 21 O 0.000000 22 O 4.492155 0.000000 23 O 2.276523 2.276530 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1433764 0.7107511 0.5757015 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 779.2035287116 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= -0.000332 0.000000 0.000061 Rot= 1.000000 -0.000001 0.000008 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707549396 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.18D-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= 4.42D-02 5.33D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-04 2.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.74D-07 9.32D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.25D-10 2.88D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.78D-13 7.73D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.37D-16 2.64D-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 -0.000388919 -0.000008299 0.000086567 2 6 -0.000623567 -0.000008740 0.000293174 3 6 -0.000616593 0.000009150 0.000288627 4 6 -0.000382272 0.000008456 0.000081873 5 1 -0.000026101 0.000000063 0.000001660 6 1 -0.000024899 -0.000000167 0.000000531 7 6 -0.000633469 -0.000000567 0.000301316 8 1 -0.000049249 0.000003221 0.000027246 9 1 -0.000052754 -0.000001770 0.000019818 10 6 -0.000647083 0.000001624 0.000313983 11 1 -0.000053925 -0.000001316 0.000027737 12 1 -0.000054375 0.000000387 0.000024394 13 1 -0.000060622 -0.000000257 0.000030356 14 1 -0.000061772 0.000000495 0.000031202 15 6 0.000984856 0.000011019 -0.000563344 16 1 0.000115185 -0.000006486 -0.000056391 17 6 0.000986257 -0.000012655 -0.000563571 18 1 0.000115407 0.000006327 -0.000056381 19 6 0.000415290 0.000009357 -0.000166933 20 6 0.000416835 -0.000009839 -0.000166808 21 8 0.000233888 -0.000020530 0.000014688 22 8 0.000236944 0.000020389 0.000015616 23 8 0.000170938 0.000000137 0.000014641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986257 RMS 0.000280745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 45 Maximum DWI gradient std dev = 0.005915771 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 7.97844 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087697 -0.732300 1.462604 2 6 0 -1.783060 -1.428923 0.548823 3 6 0 -1.782142 1.428661 0.549400 4 6 0 -1.086913 0.731238 1.462670 5 1 0 -0.485303 -1.250525 2.203980 6 1 0 -0.483529 1.248755 2.203734 7 6 0 -2.662843 -0.779693 -0.493699 8 1 0 -2.373136 -1.155579 -1.484825 9 1 0 -3.687587 -1.150264 -0.349545 10 6 0 -2.664037 0.780389 -0.491932 11 1 0 -2.378282 1.158896 -1.483183 12 1 0 -3.688867 1.149124 -0.343470 13 1 0 -1.750398 2.516531 0.553118 14 1 0 -1.752234 -2.516821 0.552315 15 6 0 0.770761 0.668404 -1.448334 16 1 0 0.302233 1.361182 -2.134375 17 6 0 0.771051 -0.668595 -1.448312 18 1 0 0.302802 -1.361589 -2.134322 19 6 0 1.584085 1.133778 -0.292943 20 6 0 1.584441 -1.133597 -0.292843 21 8 0 1.869386 2.246198 0.051475 22 8 0 1.869987 -2.245899 0.051754 23 8 0 2.037194 0.000197 0.382568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343060 0.000000 3 C 2.446620 2.857584 0.000000 4 C 1.463538 2.446637 1.343058 0.000000 5 H 1.086772 2.110816 3.405505 2.199740 0.000000 6 H 2.199744 3.405506 2.110826 1.086772 2.499281 7 C 2.512061 1.510751 2.596251 2.931527 3.498690 8 H 3.243278 2.135094 3.341503 3.728562 4.144901 9 H 3.196562 2.124132 3.330117 3.686147 4.096970 10 C 2.931431 2.596218 1.510751 2.512012 4.017391 11 H 3.730938 3.343672 2.135311 3.244777 4.794148 12 H 3.683442 3.327854 2.123902 3.194830 4.744538 13 H 3.438203 3.945591 1.088339 2.110632 4.303082 14 H 2.110628 1.088341 3.945597 3.438210 2.436517 15 C 3.726849 3.861272 3.329602 3.453816 4.312700 16 H 4.387805 4.396894 3.398797 3.907082 5.124699 17 C 3.454336 3.330185 3.861106 3.726309 3.905932 18 H 3.907348 3.399209 4.397141 4.387435 4.410703 19 C 3.701704 4.314356 3.482525 3.221559 4.025157 20 C 3.222259 3.483630 4.313748 3.700752 3.245248 21 O 4.427988 5.205212 3.774911 3.609194 4.733382 22 O 3.609623 3.776147 5.204622 4.426882 3.342190 23 O 3.386440 4.082201 4.081136 3.385422 3.353332 6 7 8 9 10 6 H 0.000000 7 C 4.017482 0.000000 8 H 4.791337 1.098886 0.000000 9 H 4.747686 1.099183 1.736856 0.000000 10 C 3.498657 1.560083 2.195093 2.189829 0.000000 11 H 4.146267 2.195036 2.314482 2.886458 1.098864 12 H 4.095409 2.189892 2.888857 2.299397 1.099220 13 H 2.436544 3.576797 4.245634 4.244160 2.222849 14 H 4.303064 2.222829 2.527536 2.535038 3.576790 15 C 3.904825 3.846811 3.634878 4.938801 3.567223 16 H 4.410131 4.008346 3.730094 5.040996 3.440014 17 C 4.311340 3.565846 3.181886 4.617223 3.848902 18 H 5.123568 3.438793 2.761327 4.376447 4.010940 19 C 3.243708 4.662410 4.724546 5.745483 4.267437 20 C 4.023058 4.266733 4.133245 5.272359 4.663962 21 O 3.341156 5.476708 5.650779 6.525084 4.795395 22 O 4.731032 4.795188 4.642625 5.678740 5.478265 23 O 3.351057 4.844215 4.926864 5.884953 4.845102 11 12 13 14 15 11 H 0.000000 12 H 1.736858 0.000000 13 H 2.526645 2.536008 0.000000 14 H 4.248069 4.241713 5.033352 0.000000 15 C 3.187204 4.619534 3.711823 4.529212 0.000000 16 H 2.765887 4.379633 3.573617 5.145682 1.081717 17 C 3.641324 4.941219 4.528627 3.712872 1.337000 18 H 3.736982 5.044229 5.145656 3.574318 2.193271 19 C 4.137348 5.273216 3.707640 5.017206 1.487615 20 C 4.730286 5.746404 5.015998 3.709582 2.290075 21 O 4.645437 5.679237 3.664364 6.004442 2.438409 22 O 5.656541 6.525584 6.003273 3.666668 3.457126 23 O 4.931535 5.885145 4.550480 4.552358 2.324340 16 17 18 19 20 16 H 0.000000 17 C 2.193278 0.000000 18 H 2.722771 1.081715 0.000000 19 C 2.255156 2.290077 3.355476 0.000000 20 C 3.355476 1.487595 2.255133 2.267376 0.000000 21 O 2.831459 3.457126 4.499780 1.198957 3.409218 22 O 4.499783 2.438390 2.831431 3.409219 1.198957 23 O 3.346247 2.324333 3.346239 1.395217 1.395226 21 22 23 21 O 0.000000 22 O 4.492097 0.000000 23 O 2.276467 2.276476 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1419252 0.7051057 0.5723408 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 777.9671755703 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= -0.000354 0.000000 0.000067 Rot= 1.000000 -0.000001 0.000012 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707730754 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.20D-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= 4.46D-02 5.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-04 2.69D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.90D-07 9.39D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.35D-10 2.94D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.83D-13 7.96D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.46D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 391 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 -0.000344628 -0.000006900 0.000066587 2 6 -0.000541178 -0.000004791 0.000242783 3 6 -0.000532088 0.000005326 0.000236690 4 6 -0.000335837 0.000007053 0.000060325 5 1 -0.000023229 0.000000098 0.000000474 6 1 -0.000021663 -0.000000259 -0.000001063 7 6 -0.000560749 0.000000130 0.000256934 8 1 -0.000045295 0.000002966 0.000023288 9 1 -0.000046455 -0.000001751 0.000017543 10 6 -0.000579350 0.000001305 0.000274097 11 1 -0.000051737 -0.000000409 0.000024135 12 1 -0.000048530 -0.000000181 0.000023722 13 1 -0.000051623 -0.000000311 0.000024670 14 1 -0.000053134 0.000000635 0.000025797 15 6 0.000842721 0.000011030 -0.000461892 16 1 0.000099225 -0.000006237 -0.000045397 17 6 0.000844242 -0.000013062 -0.000462129 18 1 0.000099488 0.000006045 -0.000045369 19 6 0.000365647 0.000008458 -0.000140034 20 6 0.000367435 -0.000009068 -0.000139835 21 8 0.000226816 -0.000018428 0.000002714 22 8 0.000230310 0.000018211 0.000003894 23 8 0.000159613 0.000000138 0.000012065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844242 RMS 0.000242388 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 = 0.000000042 at pt 16 Maximum DWI gradient std dev = 0.006479911 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27513 NET REACTION COORDINATE UP TO THIS POINT = 8.25357 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094541 -0.732439 1.463889 2 6 0 -1.793943 -1.429089 0.553433 3 6 0 -1.792795 1.428846 0.553855 4 6 0 -1.093529 0.731384 1.463792 5 1 0 -0.490695 -1.250575 2.204165 6 1 0 -0.488379 1.248792 2.203511 7 6 0 -2.674158 -0.779684 -0.488613 8 1 0 -2.383507 -1.154841 -1.479824 9 1 0 -3.698797 -1.150856 -0.345319 10 6 0 -2.675845 0.780421 -0.486401 11 1 0 -2.390620 1.158923 -1.477882 12 1 0 -3.700629 1.149052 -0.337320 13 1 0 -1.762609 2.516764 0.558604 14 1 0 -1.764920 -2.517041 0.558139 15 6 0 0.787253 0.668329 -1.457535 16 1 0 0.323515 1.361110 -2.146878 17 6 0 0.787585 -0.668572 -1.457516 18 1 0 0.324160 -1.361587 -2.146831 19 6 0 1.591458 1.133688 -0.295520 20 6 0 1.591854 -1.133523 -0.295416 21 8 0 1.873060 2.246165 0.051559 22 8 0 1.873723 -2.245870 0.051861 23 8 0 2.039922 0.000201 0.383041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342913 0.000000 3 C 2.446809 2.857935 0.000000 4 C 1.463823 2.446830 1.342912 0.000000 5 H 1.086786 2.110743 3.405626 2.199937 0.000000 6 H 2.199942 3.405628 2.110755 1.086785 2.499368 7 C 2.511909 1.510750 2.596371 2.931484 3.498614 8 H 3.241188 2.134697 3.340693 3.726494 4.142906 9 H 3.198508 2.124532 3.331099 3.688242 4.098991 10 C 2.931364 2.596332 1.510750 2.511848 4.017333 11 H 3.729757 3.343661 2.134996 3.243251 4.793002 12 H 3.684570 3.328018 2.124219 3.196157 4.745633 13 H 3.438485 3.945981 1.088347 2.110596 4.303311 14 H 2.110592 1.088349 3.945988 3.438493 2.436593 15 C 3.746733 3.886608 3.358678 3.474977 4.327053 16 H 4.408113 4.422727 3.431809 3.929568 5.139592 17 C 3.475785 3.359552 3.886276 3.745999 3.921815 18 H 3.930119 3.432541 4.422863 4.407603 4.428033 19 C 3.713831 4.330068 3.501675 3.235148 4.033423 20 C 3.236161 3.503073 4.329301 3.712677 3.255552 21 O 4.435472 5.215964 3.789302 3.617958 4.737958 22 O 3.618686 3.790841 5.215256 4.434205 3.348656 23 O 3.395563 4.095170 4.093889 3.394285 3.359309 6 7 8 9 10 6 H 0.000000 7 C 4.017446 0.000000 8 H 4.789146 1.098963 0.000000 9 H 4.749908 1.099175 1.736982 0.000000 10 C 3.498572 1.560107 2.194901 2.190015 0.000000 11 H 4.144786 2.194822 2.313776 2.886019 1.098932 12 H 4.096867 2.190104 2.889299 2.299923 1.099226 13 H 2.436624 3.576892 4.245161 4.244683 2.222819 14 H 4.303290 2.222794 2.528148 2.534280 3.576884 15 C 3.920131 3.875167 3.657618 4.967001 3.598431 16 H 4.426925 4.039664 3.755388 5.072926 3.477145 17 C 4.325215 3.596496 3.208236 4.647279 3.877885 18 H 5.138071 3.475372 2.796266 4.412939 4.042926 19 C 3.253325 4.679077 4.737118 5.762675 4.286153 20 C 4.030809 4.285019 4.148105 5.290915 4.681122 21 O 3.346946 5.488601 5.659535 6.537802 4.809401 22 O 4.735164 4.808850 4.654074 5.692959 5.490603 23 O 3.356396 4.857010 4.936710 5.898163 4.858305 11 12 13 14 15 11 H 0.000000 12 H 1.736980 0.000000 13 H 2.526936 2.535594 0.000000 14 H 4.248481 4.241351 5.033806 0.000000 15 C 3.215583 4.650490 3.739428 4.552264 0.000000 16 H 2.802671 4.417375 3.606533 5.169017 1.081754 17 C 3.666216 4.970177 4.551330 3.740988 1.336902 18 H 3.764371 5.077062 5.168713 3.607796 2.193204 19 C 4.153982 5.292274 3.727224 5.032080 1.487811 20 C 4.744854 5.763877 5.030544 3.729693 2.290104 21 O 4.658353 5.693935 3.680817 6.014953 2.438422 22 O 5.667217 6.538376 6.013517 3.683691 3.457058 23 O 4.943215 5.898534 4.563240 4.565522 2.324499 16 17 18 19 20 16 H 0.000000 17 C 2.193215 0.000000 18 H 2.722697 1.081752 0.000000 19 C 2.255422 2.290107 3.355562 0.000000 20 C 3.355561 1.487785 2.255394 2.267211 0.000000 21 O 2.831525 3.457059 4.499765 1.198903 3.409070 22 O 4.499767 2.438397 2.831492 3.409070 1.198902 23 O 3.346433 2.324490 3.346425 1.395119 1.395134 21 22 23 21 O 0.000000 22 O 4.492035 0.000000 23 O 2.276418 2.276430 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1406427 0.6994341 0.5689055 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 776.7351979665 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= -0.000381 0.000001 0.000074 Rot= 1.000000 -0.000002 0.000016 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707886465 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.22D-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= 4.50D-02 5.69D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.61D-04 2.71D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.04D-07 9.43D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.45D-10 2.99D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.88D-13 8.17D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.56D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 391 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 -0.000301071 -0.000005806 0.000047096 2 6 -0.000465463 -0.000001460 0.000197264 3 6 -0.000452839 0.000002241 0.000188456 4 6 -0.000288576 0.000006020 0.000038083 5 1 -0.000020330 0.000000110 -0.000000782 6 1 -0.000018150 -0.000000375 -0.000003055 7 6 -0.000492408 0.000000623 0.000215430 8 1 -0.000040960 0.000003086 0.000019708 9 1 -0.000040426 -0.000001961 0.000014950 10 6 -0.000519763 0.000001536 0.000240440 11 1 -0.000050492 0.000000565 0.000021332 12 1 -0.000043153 -0.000000991 0.000023929 13 1 -0.000043174 -0.000000311 0.000019319 14 1 -0.000045296 0.000000786 0.000020933 15 6 0.000711192 0.000010176 -0.000371093 16 1 0.000084110 -0.000005857 -0.000035685 17 6 0.000712965 -0.000012896 -0.000371378 18 1 0.000084433 0.000005602 -0.000035630 19 6 0.000319005 0.000007516 -0.000115094 20 6 0.000321217 -0.000008373 -0.000114762 21 8 0.000216389 -0.000016343 -0.000004641 22 8 0.000220596 0.000015980 -0.000002994 23 8 0.000152194 0.000000131 0.000008172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712965 RMS 0.000207228 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 = 0.000000052 at pt 16 Maximum DWI gradient std dev = 0.007080768 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 8.52868 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101502 -0.732560 1.464911 2 6 0 -1.804939 -1.429217 0.557771 3 6 0 -1.803397 1.429007 0.557922 4 6 0 -1.100093 0.731520 1.464526 5 1 0 -0.496157 -1.250630 2.204029 6 1 0 -0.492886 1.248825 2.202651 7 6 0 -2.685773 -0.779656 -0.483650 8 1 0 -2.394188 -1.153853 -1.475030 9 1 0 -3.710212 -1.151677 -0.341212 10 6 0 -2.688349 0.780462 -0.480637 11 1 0 -2.404835 1.159308 -1.472539 12 1 0 -3.713038 1.148670 -0.329766 13 1 0 -1.774501 2.516965 0.563505 14 1 0 -1.777634 -2.517217 0.563635 15 6 0 0.803479 0.668245 -1.466176 16 1 0 0.344382 1.361023 -2.158674 17 6 0 0.803876 -0.668573 -1.466163 18 1 0 0.345145 -1.361616 -2.158634 19 6 0 1.599001 1.133596 -0.297971 20 6 0 1.599456 -1.133459 -0.297858 21 8 0 1.877134 2.246128 0.051550 22 8 0 1.877887 -2.245843 0.051892 23 8 0 2.042984 0.000205 0.383509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342779 0.000000 3 C 2.446970 2.858225 0.000000 4 C 1.464081 2.446997 1.342779 0.000000 5 H 1.086799 2.110679 3.405730 2.200119 0.000000 6 H 2.200127 3.405733 2.110696 1.086799 2.499457 7 C 2.511777 1.510747 2.596469 2.931454 3.498550 8 H 3.239101 2.134320 3.339624 3.724285 4.140937 9 H 3.200486 2.124915 3.332313 3.690506 4.100999 10 C 2.931293 2.596418 1.510747 2.511695 4.017272 11 H 3.729136 3.344024 2.134768 3.242175 4.792494 12 H 3.685108 3.327772 2.124455 3.197027 4.746059 13 H 3.438732 3.946304 1.088356 2.110563 4.303516 14 H 2.110557 1.088358 3.946312 3.438744 2.436661 15 C 3.765963 3.911464 3.386965 3.495226 4.340685 16 H 4.427646 4.447932 3.463737 3.950995 5.153680 17 C 3.496534 3.388334 3.910835 3.764877 3.936901 18 H 3.952034 3.465009 4.447862 4.426874 4.444428 19 C 3.725991 4.345931 3.520814 3.248564 4.041562 20 C 3.250115 3.522709 4.344882 3.724475 3.265695 21 O 4.443247 5.227053 3.803999 3.626902 4.742678 22 O 3.628140 3.806048 5.226130 4.441688 3.355329 23 O 3.405020 4.108543 4.106889 3.403286 3.365430 6 7 8 9 10 6 H 0.000000 7 C 4.017424 0.000000 8 H 4.786767 1.099036 0.000000 9 H 4.752350 1.099164 1.737085 0.000000 10 C 3.498493 1.560124 2.194749 2.190160 0.000000 11 H 4.143740 2.194632 2.313187 2.885231 1.098987 12 H 4.097871 2.190296 2.890087 2.300377 1.099239 13 H 2.436702 3.576963 4.244354 4.245517 2.222789 14 H 4.303489 2.222755 2.528844 2.533437 3.576953 15 C 3.934200 3.903416 3.680379 4.995103 3.629978 16 H 4.442383 4.070634 3.780442 5.104563 3.514302 17 C 4.337995 3.627027 3.234686 4.677167 3.907250 18 H 5.151456 3.511512 2.830976 4.448934 4.075077 19 C 3.262266 4.696201 4.750100 5.780318 4.305745 20 C 4.038034 4.303822 4.163573 5.309876 4.699125 21 O 3.352439 5.501084 5.668730 6.551165 4.824420 22 O 4.739096 4.823226 4.666322 5.707765 5.503873 23 O 3.361394 4.870451 4.947172 5.911963 4.872480 11 12 13 14 15 11 H 0.000000 12 H 1.737078 0.000000 13 H 2.527059 2.535368 0.000000 14 H 4.249261 4.240599 5.034183 0.000000 15 C 3.245683 4.682004 3.766079 4.574871 0.000000 16 H 2.840716 4.455632 3.638149 5.191789 1.081788 17 C 3.692833 4.999628 4.573318 3.768522 1.336819 18 H 3.793174 5.110297 5.190985 3.640378 2.193149 19 C 4.172646 5.312156 3.746514 5.047025 1.487989 20 C 4.761407 5.782018 5.044912 3.749892 2.290128 21 O 4.673251 5.709627 3.697282 6.025696 2.438430 22 O 5.679846 6.551857 6.023788 3.701129 3.456992 23 O 4.956967 5.912658 4.575988 4.578971 2.324647 16 17 18 19 20 16 H 0.000000 17 C 2.193164 0.000000 18 H 2.722639 1.081785 0.000000 19 C 2.255662 2.290133 3.355638 0.000000 20 C 3.355636 1.487952 2.255624 2.267055 0.000000 21 O 2.831577 3.456995 4.499746 1.198853 3.408929 22 O 4.499747 2.438395 2.831534 3.408928 1.198852 23 O 3.346605 2.324637 3.346595 1.395030 1.395053 21 22 23 21 O 0.000000 22 O 4.491970 0.000000 23 O 2.276372 2.276391 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1395631 0.6937431 0.5653923 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 775.5104040285 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= 9.65D-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= -0.000413 0.000001 0.000081 Rot= 1.000000 -0.000004 0.000015 -0.000002 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708019034 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.24D-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= 4.53D-02 5.81D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-04 2.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.18D-07 9.44D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.54D-10 3.03D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.93D-13 8.39D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.62D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 391 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 -0.000259541 -0.000004961 0.000028936 2 6 -0.000398574 0.000001097 0.000158352 3 6 -0.000379592 0.000000158 0.000144352 4 6 -0.000240236 0.000005376 0.000014700 5 1 -0.000017577 0.000000093 -0.000001999 6 1 -0.000014303 -0.000000589 -0.000005691 7 6 -0.000427764 0.000001236 0.000176246 8 1 -0.000035611 0.000003817 0.000016466 9 1 -0.000034555 -0.000002576 0.000011552 10 6 -0.000471378 0.000002634 0.000215740 11 1 -0.000050792 0.000001698 0.000019962 12 1 -0.000038045 -0.000002418 0.000025673 13 1 -0.000035253 -0.000000227 0.000014298 14 1 -0.000038498 0.000000940 0.000016820 15 6 0.000593134 0.000008175 -0.000292740 16 1 0.000070289 -0.000005403 -0.000027404 17 6 0.000595448 -0.000012203 -0.000293130 18 1 0.000070686 0.000005041 -0.000027281 19 6 0.000275944 0.000006429 -0.000092785 20 6 0.000278951 -0.000007908 -0.000092196 21 8 0.000202679 -0.000014359 -0.000008303 22 8 0.000208127 0.000013829 -0.000005813 23 8 0.000146462 0.000000122 0.000004245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595448 RMS 0.000175978 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 = 0.000000058 at pt 26 Maximum DWI gradient std dev = 0.007714354 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 8.80378 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108534 -0.732662 1.465609 2 6 0 -1.816092 -1.429301 0.561844 3 6 0 -1.813800 1.429154 0.561471 4 6 0 -1.106362 0.731652 1.464664 5 1 0 -0.501690 -1.250692 2.203544 6 1 0 -0.496577 1.248851 2.200756 7 6 0 -2.697546 -0.779593 -0.478956 8 1 0 -2.404501 -1.152261 -1.470562 9 1 0 -3.721637 -1.153032 -0.337908 10 6 0 -2.701863 0.780529 -0.474374 11 1 0 -2.422050 1.160401 -1.466979 12 1 0 -3.726408 1.147660 -0.319728 13 1 0 -1.785803 2.517141 0.567591 14 1 0 -1.790503 -2.517344 0.568870 15 6 0 0.819333 0.668131 -1.474198 16 1 0 0.364654 1.360896 -2.169665 17 6 0 0.819842 -0.668616 -1.474189 18 1 0 0.365613 -1.361698 -2.169628 19 6 0 1.606684 1.133496 -0.300268 20 6 0 1.607237 -1.133414 -0.300138 21 8 0 1.881577 2.246084 0.051478 22 8 0 1.882477 -2.245821 0.051899 23 8 0 2.046433 0.000211 0.383957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342660 0.000000 3 C 2.447103 2.858455 0.000000 4 C 1.464315 2.447144 1.342660 0.000000 5 H 1.086813 2.110624 3.405820 2.200286 0.000000 6 H 2.200301 3.405826 2.110649 1.086814 2.499550 7 C 2.511672 1.510743 2.596547 2.931448 3.498503 8 H 3.236773 2.133929 3.337932 3.721538 4.138772 9 H 3.202764 2.125319 3.334128 3.693368 4.103240 10 C 2.931208 2.596475 1.510744 2.511550 4.017196 11 H 3.729489 3.345126 2.134668 3.241819 4.793109 12 H 3.684604 3.326741 2.124576 3.197149 4.745293 13 H 3.438946 3.946562 1.088365 2.110534 4.303702 14 H 2.110525 1.088367 3.946574 3.438964 2.436721 15 C 3.784357 3.935753 3.414161 3.514149 4.353477 16 H 4.446176 4.472358 3.494199 3.970917 5.166807 17 C 3.516412 3.416463 3.934543 3.782575 3.951073 18 H 3.972876 3.496477 4.471868 4.444874 4.459728 19 C 3.738085 4.361945 3.539735 3.261455 4.049527 20 C 3.264028 3.542562 4.360347 3.735856 3.275630 21 O 4.451230 5.238480 3.818806 3.635708 4.747503 22 O 3.637908 3.821801 5.237134 4.449090 3.362158 23 O 3.414804 4.122408 4.120047 3.412191 3.371733 6 7 8 9 10 6 H 0.000000 7 C 4.017425 0.000000 8 H 4.783732 1.099109 0.000000 9 H 4.755510 1.099143 1.737169 0.000000 10 C 3.498419 1.560134 2.194650 2.190256 0.000000 11 H 4.143374 2.194463 2.312732 2.883696 1.099028 12 H 4.098157 2.190483 2.891625 2.300769 1.099270 13 H 2.436779 3.577009 4.242802 4.247064 2.222764 14 H 4.303665 2.222711 2.529769 2.532365 3.576996 15 C 3.946408 3.931266 3.702289 5.022768 3.662117 16 H 4.455878 4.100884 3.804328 5.135459 3.551670 17 C 4.349122 3.657160 3.260416 4.706467 3.937265 18 H 5.163196 3.546853 2.864627 4.483788 4.107607 19 C 3.269883 4.713623 4.762760 5.798331 4.326486 20 C 4.044218 4.322999 4.179030 5.329045 4.718250 21 O 3.357005 5.514022 5.677659 6.565182 4.840691 22 O 4.742385 4.838206 4.678882 5.722957 5.518327 23 O 3.365525 4.884470 4.957645 5.926356 4.887938 11 12 13 14 15 11 H 0.000000 12 H 1.737152 0.000000 13 H 2.526861 2.535501 0.000000 14 H 4.250805 4.239056 5.034488 0.000000 15 C 3.278559 4.714500 3.791368 4.597023 0.000000 16 H 2.880917 4.494944 3.667960 5.213925 1.081818 17 C 3.722260 5.029914 4.594268 3.795495 1.336748 18 H 3.824365 5.144283 5.212135 3.672019 2.193101 19 C 4.194358 5.333147 3.765186 5.062106 1.488152 20 C 4.781032 5.800988 5.058876 3.770289 2.290147 21 O 4.691015 5.726589 3.713424 6.036730 2.438438 22 O 5.695463 6.566081 6.033906 3.719108 3.456930 23 O 4.973866 5.927690 4.588539 4.592859 2.324786 16 17 18 19 20 16 H 0.000000 17 C 2.193126 0.000000 18 H 2.722594 1.081814 0.000000 19 C 2.255880 2.290158 3.355706 0.000000 20 C 3.355700 1.488094 2.255822 2.266911 0.000000 21 O 2.831623 3.456938 4.499728 1.198809 3.408798 22 O 4.499726 2.438383 2.831560 3.408793 1.198806 23 O 3.346764 2.324771 3.346752 1.394947 1.394986 21 22 23 21 O 0.000000 22 O 4.491904 0.000000 23 O 2.276327 2.276357 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1387244 0.6880578 0.5618099 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 774.2995955308 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= -0.000448 0.000002 0.000086 Rot= 1.000000 -0.000009 0.000008 -0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708131484 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-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= 4.56D-02 5.91D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.31D-07 9.44D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.63D-10 3.08D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.98D-13 8.60D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.71D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 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 -0.000223041 -0.000004356 0.000013861 2 6 -0.000343459 0.000003175 0.000128475 3 6 -0.000312175 -0.000000766 0.000103715 4 6 -0.000190054 0.000005086 -0.000010646 5 1 -0.000015360 -0.000000001 -0.000002703 6 1 -0.000010100 -0.000001083 -0.000009437 7 6 -0.000363325 0.000002567 0.000135856 8 1 -0.000027812 0.000005899 0.000013636 9 1 -0.000028102 -0.000003788 0.000005862 10 6 -0.000439466 0.000005548 0.000203538 11 1 -0.000053683 0.000002877 0.000021898 12 1 -0.000031885 -0.000005552 0.000029997 13 1 -0.000027729 -0.000000009 0.000009504 14 1 -0.000033190 0.000001244 0.000013865 15 6 0.000490333 0.000005020 -0.000227921 16 1 0.000058253 -0.000005033 -0.000020679 17 6 0.000493835 -0.000011574 -0.000228556 18 1 0.000058689 0.000004353 -0.000020459 19 6 0.000236941 0.000005142 -0.000073659 20 6 0.000241452 -0.000007540 -0.000072512 21 8 0.000185800 -0.000012744 -0.000009581 22 8 0.000193723 0.000011521 -0.000005306 23 8 0.000140355 0.000000012 0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493835 RMS 0.000149271 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 = 0.000000059 at pt 87 Maximum DWI gradient std dev = 0.008664608 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27503 NET REACTION COORDINATE UP TO THIS POINT = 9.07881 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115652 -0.732734 1.466020 2 6 0 -1.827512 -1.429323 0.565756 3 6 0 -1.823661 1.429309 0.564291 4 6 0 -1.111881 0.731785 1.463895 5 1 0 -0.507554 -1.250772 2.202936 6 1 0 -0.498579 1.248856 2.197176 7 6 0 -2.708917 -0.779446 -0.474975 8 1 0 -2.412395 -1.149217 -1.466733 9 1 0 -3.732427 -1.155625 -0.337345 10 6 0 -2.716887 0.780656 -0.467087 11 1 0 -2.444395 1.162999 -1.460810 12 1 0 -3.741258 1.145287 -0.305037 13 1 0 -1.795912 2.517312 0.570447 14 1 0 -1.803884 -2.517412 0.574136 15 6 0 0.834618 0.667941 -1.481530 16 1 0 0.384052 1.360665 -2.179751 17 6 0 0.835337 -0.668746 -1.481525 18 1 0 0.385374 -1.361895 -2.179704 19 6 0 1.614396 1.133372 -0.302388 20 6 0 1.615129 -1.133406 -0.302216 21 8 0 1.886273 2.246025 0.051357 22 8 0 1.887445 -2.245813 0.051945 23 8 0 2.050248 0.000220 0.384380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342556 0.000000 3 C 2.447207 2.858636 0.000000 4 C 1.464526 2.447279 1.342557 0.000000 5 H 1.086827 2.110576 3.405897 2.200438 0.000000 6 H 2.200469 3.405912 2.110620 1.086831 2.499650 7 C 2.511600 1.510740 2.596604 2.931478 3.498479 8 H 3.233580 2.133438 3.334736 3.717269 4.135844 9 H 3.206006 2.125842 3.337397 3.697844 4.106323 10 C 2.931076 2.596490 1.510744 2.511400 4.017073 11 H 3.731715 3.347783 2.134775 3.242752 4.795903 12 H 3.682039 3.324052 2.124519 3.195893 4.742137 13 H 3.439128 3.946764 1.088373 2.110510 4.303875 14 H 2.110497 1.088377 3.946783 3.439160 2.436768 15 C 3.801775 3.959398 3.439696 3.531071 4.365567 16 H 4.463527 4.495871 3.522566 3.988667 5.179046 17 C 3.535318 3.443923 3.956952 3.798506 3.964514 18 H 3.992521 3.526891 4.494459 4.461063 4.474059 19 C 3.750037 4.378106 3.557941 3.273166 4.057520 20 C 3.277860 3.562685 4.375342 3.746288 3.285628 21 O 4.459353 5.250238 3.833241 3.643777 4.752609 22 O 3.647959 3.838172 5.247983 4.455968 3.369405 23 O 3.424921 4.136848 4.133017 3.420467 3.378532 6 7 8 9 10 6 H 0.000000 7 C 4.017461 0.000000 8 H 4.778878 1.099200 0.000000 9 H 4.760577 1.099103 1.737252 0.000000 10 C 3.498343 1.560142 2.194634 2.190282 0.000000 11 H 4.144205 2.194297 2.312446 2.880490 1.099056 12 H 4.097165 2.190709 2.894851 2.301155 1.099342 13 H 2.436863 3.577023 4.239527 4.250252 2.222756 14 H 4.303818 2.222665 2.531282 2.530719 3.577005 15 C 3.955724 3.957868 3.720937 5.049005 3.695266 16 H 4.466434 4.129502 3.824659 5.164453 3.589631 17 C 4.357680 3.686073 3.283113 4.733991 3.968394 18 H 5.172472 3.580500 2.895007 4.515874 4.140966 19 C 3.275030 4.730718 4.772940 5.816292 4.348741 20 C 4.048443 4.341947 4.192529 5.347718 4.738901 21 O 3.359525 5.526868 5.684260 6.579674 4.858516 22 O 4.744242 4.853289 4.690152 5.737858 5.534328 23 O 3.367765 4.898573 4.966186 5.941060 4.905064 11 12 13 14 15 11 H 0.000000 12 H 1.737234 0.000000 13 H 2.526004 2.536394 0.000000 14 H 4.254020 4.235767 5.034731 0.000000 15 C 3.316238 4.748751 3.814507 4.618866 0.000000 16 H 2.925074 4.536422 3.695086 5.235498 1.081846 17 C 3.756642 5.061627 4.613569 3.822145 1.336687 18 H 3.859986 5.179713 5.231594 3.702931 2.193057 19 C 4.220972 5.355668 3.782503 5.077515 1.488306 20 C 4.805783 5.820940 5.071931 3.791190 2.290159 21 O 4.713203 5.745237 3.728477 6.048214 2.438457 22 O 5.716053 6.580980 6.043452 3.737962 3.456870 23 O 4.995858 5.943737 4.600360 4.607473 2.324914 16 17 18 19 20 16 H 0.000000 17 C 2.193100 0.000000 18 H 2.722560 1.081839 0.000000 19 C 2.256081 2.290181 3.355766 0.000000 20 C 3.355753 1.488206 2.255985 2.266778 0.000000 21 O 2.831674 3.456890 4.499713 1.198770 3.408678 22 O 4.499705 2.438361 2.831570 3.408665 1.198764 23 O 3.346907 2.324893 3.346893 1.394866 1.394937 21 22 23 21 O 0.000000 22 O 4.491838 0.000000 23 O 2.276276 2.276331 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1381614 0.6824479 0.5581984 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 773.1186656130 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= -0.000478 0.000004 0.000088 Rot= 1.000000 -0.000018 -0.000007 -0.000007 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708227477 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.28D-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= 4.59D-02 6.01D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.43D-07 9.41D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.71D-10 3.13D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.04D-13 8.81D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.84D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 391 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 -0.000197293 -0.000003368 0.000006420 2 6 -0.000305370 0.000005227 0.000110842 3 6 -0.000249003 -0.000000047 0.000062530 4 6 -0.000135535 0.000004629 -0.000039732 5 1 -0.000014592 -0.000000270 -0.000001889 6 1 -0.000005578 -0.000002427 -0.000015472 7 6 -0.000291573 0.000006164 0.000083420 8 1 -0.000015379 0.000011738 0.000013142 9 1 -0.000017498 -0.000005120 -0.000005796 10 6 -0.000435420 0.000013518 0.000208864 11 1 -0.000061753 0.000002619 0.000033724 12 1 -0.000018800 -0.000014016 0.000038558 13 1 -0.000020064 0.000000240 0.000004479 14 1 -0.000030197 0.000001999 0.000012762 15 6 0.000403056 0.000000098 -0.000176654 16 1 0.000048160 -0.000004939 -0.000015557 17 6 0.000409600 -0.000012033 -0.000177877 18 1 0.000048661 0.000003525 -0.000015158 19 6 0.000201892 0.000003214 -0.000058343 20 6 0.000209460 -0.000007827 -0.000055881 21 8 0.000165874 -0.000011701 -0.000010129 22 8 0.000178870 0.000009036 -0.000002063 23 8 0.000132483 -0.000000260 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435420 RMS 0.000128128 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 = 0.000000052 at pt 95 Maximum DWI gradient std dev = 0.016287399 at pt 56 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27478 NET REACTION COORDINATE UP TO THIS POINT = 9.35360 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123030 -0.732767 1.466469 2 6 0 -1.839345 -1.429246 0.569785 3 6 0 -1.832120 1.429519 0.565982 4 6 0 -1.115814 0.731922 1.461804 5 1 0 -0.514670 -1.250903 2.203119 6 1 0 -0.497391 1.248774 2.190957 7 6 0 -2.718306 -0.779081 -0.472838 8 1 0 -2.412921 -1.142917 -1.464286 9 1 0 -3.740851 -1.160810 -0.344081 10 6 0 -2.733980 0.780919 -0.457909 11 1 0 -2.475389 1.168685 -1.453285 12 1 0 -3.758172 1.140042 -0.281816 13 1 0 -1.803433 2.517510 0.571267 14 1 0 -1.818493 -2.517384 0.580136 15 6 0 0.848754 0.667572 -1.487999 16 1 0 0.401845 1.360193 -2.188703 17 6 0 0.849902 -0.669062 -1.487996 18 1 0 0.403884 -1.362336 -2.188607 19 6 0 1.621768 1.133187 -0.304288 20 6 0 1.622866 -1.133473 -0.304017 21 8 0 1.890897 2.245934 0.051155 22 8 0 1.892612 -2.245838 0.052109 23 8 0 2.054231 0.000234 0.384766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342473 0.000000 3 C 2.447277 2.858776 0.000000 4 C 1.464713 2.447415 1.342473 0.000000 5 H 1.086840 2.110533 3.405959 2.200572 0.000000 6 H 2.200639 3.405999 2.110620 1.086852 2.499767 7 C 2.511566 1.510744 2.596611 2.931544 3.498481 8 H 3.228214 2.132701 3.328174 3.709381 4.130965 9 H 3.211588 2.126718 3.343841 3.706005 4.111519 10 C 2.930808 2.596412 1.510757 2.511207 4.016804 11 H 3.737560 3.353596 2.135244 3.246067 4.802928 12 H 3.675307 3.317884 2.124202 3.191994 4.734112 13 H 3.439278 3.946919 1.088382 2.110498 4.304043 14 H 2.110478 1.088388 3.946953 3.439344 2.436801 15 C 3.818083 3.982084 3.462150 3.544714 4.377650 16 H 4.479510 4.518093 3.547351 4.003026 5.190947 17 C 3.553221 3.470503 3.976947 3.811576 3.978056 18 H 4.010910 3.556020 4.514635 4.474471 4.488142 19 C 3.761818 4.394242 3.574147 3.282445 4.066368 20 C 3.291676 3.583004 4.388936 3.754755 3.296754 21 O 4.467608 5.262188 3.846093 3.649996 4.758737 22 O 3.658401 3.855168 5.257942 4.461493 3.378128 23 O 3.435456 4.151817 4.144807 3.427034 3.386887 6 7 8 9 10 6 H 0.000000 7 C 4.017520 0.000000 8 H 4.769721 1.099365 0.000000 9 H 4.769963 1.099042 1.737406 0.000000 10 C 3.498244 1.560151 2.194771 2.190219 0.000000 11 H 4.147215 2.194101 2.312472 2.873722 1.099093 12 H 4.093790 2.191083 2.901695 2.301759 1.099521 13 H 2.436972 3.576963 4.232455 4.256934 2.222806 14 H 4.303952 2.222637 2.534199 2.527831 3.576935 15 C 3.960381 3.980863 3.730543 5.071094 3.729600 16 H 4.472412 4.154038 3.835785 5.188451 3.628307 17 C 4.362109 3.711436 3.297137 4.756613 4.000967 18 H 5.177912 3.610002 2.916706 4.541114 4.175530 19 C 3.275736 4.745673 4.775453 5.832811 4.372669 20 C 4.049135 4.358884 4.199272 5.363936 4.761375 21 O 3.358125 5.538053 5.683635 6.593838 4.878002 22 O 4.743322 4.866982 4.696116 5.750666 5.552183 23 O 3.366297 4.911204 4.968021 5.955016 4.924077 11 12 13 14 15 11 H 0.000000 12 H 1.737439 0.000000 13 H 2.523819 2.538931 0.000000 14 H 4.260683 4.228721 5.034925 0.000000 15 C 3.361881 4.785590 3.833659 4.640618 0.000000 16 H 2.975902 4.581531 3.717535 5.256613 1.081869 17 C 3.799484 5.095299 4.629794 3.848870 1.336634 18 H 3.903457 5.217322 5.248081 3.733502 2.193009 19 C 4.255367 5.379991 3.796702 5.093552 1.488461 20 C 4.839054 5.841655 5.082846 3.813121 2.290158 21 O 4.742178 5.765921 3.740634 6.060412 2.438500 22 O 5.744964 6.595987 6.051426 3.758305 3.456809 23 O 5.026049 5.960497 4.610101 4.623263 2.325030 16 17 18 19 20 16 H 0.000000 17 C 2.193085 0.000000 18 H 2.722530 1.081858 0.000000 19 C 2.256272 2.290205 3.355821 0.000000 20 C 3.355787 1.488273 2.256097 2.266660 0.000000 21 O 2.831744 3.456856 4.499706 1.198739 3.408574 22 O 4.499677 2.438318 2.831554 3.408546 1.198727 23 O 3.347031 2.324996 3.347012 1.394777 1.394916 21 22 23 21 O 0.000000 22 O 4.491773 0.000000 23 O 2.276212 2.276317 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1378898 0.6771298 0.5547041 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.0129344855 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= 9.76D-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= -0.000483 0.000008 0.000085 Rot= 1.000000 -0.000038 -0.000027 -0.000010 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708312452 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.29D-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= 4.62D-02 6.08D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.83D-04 2.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.53D-07 9.35D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.78D-10 3.15D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.11D-13 9.04D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.04D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 390 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 -0.000192760 0.000000677 0.000015589 2 6 -0.000296815 0.000007272 0.000107470 3 6 -0.000188821 0.000004490 0.000009672 4 6 -0.000070863 0.000000993 -0.000075141 5 1 -0.000017146 -0.000000585 0.000002195 6 1 -0.000001024 -0.000006204 -0.000026332 7 6 -0.000203942 0.000013206 -0.000008141 8 1 0.000001425 0.000030292 0.000029836 9 1 0.000014945 -0.000000365 -0.000031665 10 6 -0.000483485 0.000034776 0.000233223 11 1 -0.000083249 -0.000006712 0.000078346 12 1 0.000023146 -0.000039208 0.000051758 13 1 -0.000011068 -0.000000201 -0.000001804 14 1 -0.000031047 0.000004369 0.000014761 15 6 0.000329846 -0.000008187 -0.000138370 16 1 0.000039387 -0.000005455 -0.000011924 17 6 0.000344273 -0.000014964 -0.000140883 18 1 0.000040521 0.000002262 -0.000011549 19 6 0.000170493 -0.000000264 -0.000047376 20 6 0.000184248 -0.000009040 -0.000042166 21 8 0.000142643 -0.000011680 -0.000012149 22 8 0.000166463 0.000005483 0.000004225 23 8 0.000122832 -0.000000953 0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483485 RMS 0.000116638 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 = 0.000000049 at pt 8 Maximum DWI gradient std dev = 0.064904536 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27375 NET REACTION COORDINATE UP TO THIS POINT = 9.62735 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130840 -0.732762 1.467643 2 6 0 -1.851335 -1.429009 0.574208 3 6 0 -1.837635 1.429836 0.566018 4 6 0 -1.117098 0.732019 1.458189 5 1 0 -0.524446 -1.251140 2.205769 6 1 0 -0.491516 1.248449 2.181554 7 6 0 -2.722915 -0.778225 -0.474261 8 1 0 -2.399133 -1.131159 -1.464206 9 1 0 -3.743907 -1.169736 -0.364196 10 6 0 -2.752582 0.781382 -0.446349 11 1 0 -2.517076 1.178988 -1.443668 12 1 0 -3.776472 1.130166 -0.246929 13 1 0 -1.806150 2.517766 0.569033 14 1 0 -1.834808 -2.517199 0.587677 15 6 0 0.860307 0.666895 -1.493137 16 1 0 0.416230 1.359300 -2.195875 17 6 0 0.862288 -0.669689 -1.493161 18 1 0 0.419650 -1.363183 -2.195711 19 6 0 1.627915 1.132893 -0.305862 20 6 0 1.629709 -1.133671 -0.305406 21 8 0 1.894736 2.245785 0.050795 22 8 0 1.897465 -2.245927 0.052445 23 8 0 2.057851 0.000248 0.385070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342423 0.000000 3 C 2.447308 2.858889 0.000000 4 C 1.464876 2.447564 1.342420 0.000000 5 H 1.086857 2.110512 3.406007 2.200689 0.000000 6 H 2.200818 3.406090 2.110663 1.086880 2.499923 7 C 2.511526 1.510781 2.596426 2.931527 3.498496 8 H 3.219166 2.131650 3.315989 3.695327 4.122810 9 H 3.220978 2.128298 3.355137 3.719931 4.120227 10 C 2.930195 2.596076 1.510796 2.510878 4.016150 11 H 3.748623 3.364028 2.136212 3.252768 4.816066 12 H 3.661915 3.306024 2.123622 3.184057 4.718264 13 H 3.439400 3.947037 1.088390 2.110517 4.304222 14 H 2.110481 1.088399 3.947095 3.439524 2.436837 15 C 3.832745 4.002466 3.478662 3.553126 4.390707 16 H 4.493498 4.537608 3.565521 4.012078 5.203244 17 C 3.569720 3.494901 3.992218 3.820108 3.992894 18 H 4.027607 3.582479 4.530280 4.483576 4.502988 19 C 3.773158 4.409426 3.585859 3.287502 4.077323 20 C 3.305309 3.602584 4.399253 3.759789 3.310617 21 O 4.475858 5.273624 3.855103 3.652860 4.767058 22 O 3.669208 3.872091 5.265545 4.464512 3.389994 23 O 3.446305 4.166567 4.153465 3.430360 3.398408 6 7 8 9 10 6 H 0.000000 7 C 4.017450 0.000000 8 H 4.753220 1.099722 0.000000 9 H 4.786075 1.099009 1.737794 0.000000 10 C 3.498063 1.560139 2.195170 2.190054 0.000000 11 H 4.153306 2.193810 2.313247 2.861273 1.099182 12 H 4.086864 2.191715 2.914175 2.303120 1.099895 13 H 2.437141 3.576657 4.219045 4.268898 2.223007 14 H 4.304066 2.222719 2.539644 2.523168 3.576612 15 C 3.958407 3.995743 3.722604 5.083947 3.763222 16 H 4.471933 4.169796 3.829360 5.201713 3.665543 17 C 4.360685 3.728756 3.294034 4.768820 4.033449 18 H 5.177963 3.630603 2.921381 4.552700 4.209808 19 C 3.269951 4.755044 4.762857 5.844824 4.396822 20 C 4.044634 4.370376 4.192182 5.374059 4.784534 21 O 3.350972 5.544638 5.668887 6.605474 4.897876 22 O 4.738248 4.876421 4.690809 5.758199 5.571026 23 O 3.359260 4.919369 4.956269 5.965790 4.943854 11 12 13 14 15 11 H 0.000000 12 H 1.738000 0.000000 13 H 2.519664 2.544287 0.000000 14 H 4.272429 4.215436 5.035081 0.000000 15 C 3.416343 4.823626 3.845552 4.661748 0.000000 16 H 3.033580 4.629216 3.731721 5.276608 1.081883 17 C 3.852292 5.129392 4.640375 3.875243 1.336585 18 H 3.956332 5.255661 5.259255 3.763188 2.192945 19 C 4.298566 5.404708 3.804750 5.109994 1.488623 20 C 4.882608 5.861328 5.089476 3.835965 2.290136 21 O 4.778656 5.787559 3.746879 6.073200 2.438578 22 O 5.784165 6.609174 6.056105 3.780202 3.456741 23 O 5.065931 5.976241 4.615435 4.640193 2.325122 16 17 18 19 20 16 H 0.000000 17 C 2.193074 0.000000 18 H 2.722486 1.081869 0.000000 19 C 2.256455 2.290232 3.355865 0.000000 20 C 3.355788 1.488280 2.256141 2.266565 0.000000 21 O 2.831848 3.456839 4.499702 1.198719 3.408495 22 O 4.499630 2.438241 2.831498 3.408440 1.198693 23 O 3.347121 2.325067 3.347100 1.394674 1.394932 21 22 23 21 O 0.000000 22 O 4.491713 0.000000 23 O 2.276132 2.276328 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1378765 0.6726413 0.5517096 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 771.0928862766 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= -0.000417 0.000013 0.000075 Rot= 1.000000 -0.000069 -0.000037 -0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708397556 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.31D-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= 4.63D-02 6.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-04 2.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.56D-07 9.25D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.79D-10 3.15D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.13D-13 9.15D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.06D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 390 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 -0.000219705 0.000014439 0.000051750 2 6 -0.000338055 0.000007156 0.000109417 3 6 -0.000135913 0.000016707 -0.000067000 4 6 0.000008456 -0.000013394 -0.000116242 5 1 -0.000026846 0.000001116 0.000009115 6 1 0.000003655 -0.000014170 -0.000043409 7 6 -0.000107579 0.000018964 -0.000175948 8 1 0.000010784 0.000081221 0.000107378 9 1 0.000115056 0.000029786 -0.000080786 10 6 -0.000607757 0.000073660 0.000263276 11 1 -0.000136190 -0.000042791 0.000190744 12 1 0.000129070 -0.000098524 0.000063429 13 1 0.000000372 -0.000003655 -0.000010188 14 1 -0.000037632 0.000010510 0.000020736 15 6 0.000272725 -0.000020691 -0.000113301 16 1 0.000030446 -0.000006414 -0.000009450 17 6 0.000302480 -0.000021043 -0.000117563 18 1 0.000034630 0.000000158 -0.000010114 19 6 0.000142893 -0.000007280 -0.000041058 20 6 0.000168088 -0.000011692 -0.000031794 21 8 0.000116433 -0.000012287 -0.000017109 22 8 0.000160754 0.000000013 0.000014270 23 8 0.000113833 -0.000001790 0.000003847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607757 RMS 0.000128132 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 = 0.000000179 at pt 7 Maximum DWI gradient std dev = 0.187059266 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27226 NET REACTION COORDINATE UP TO THIS POINT = 9.89961 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138804 -0.732690 1.469837 2 6 0 -1.862591 -1.428600 0.578797 3 6 0 -1.839596 1.430254 0.564330 4 6 0 -1.115774 0.732044 1.453534 5 1 0 -0.536876 -1.251374 2.211435 6 1 0 -0.481758 1.247793 2.170044 7 6 0 -2.721617 -0.776672 -0.479383 8 1 0 -2.370880 -1.114159 -1.466101 9 1 0 -3.740200 -1.181038 -0.397211 10 6 0 -2.770531 0.781828 -0.433447 11 1 0 -2.565356 1.192513 -1.432216 12 1 0 -3.793528 1.115700 -0.203656 13 1 0 -1.803614 2.518052 0.563761 14 1 0 -1.851826 -2.516807 0.596407 15 6 0 0.868284 0.665962 -1.496652 16 1 0 0.425928 1.358050 -2.200789 17 6 0 0.871530 -0.670575 -1.496796 18 1 0 0.431517 -1.364355 -2.200718 19 6 0 1.632162 1.132488 -0.306989 20 6 0 1.634967 -1.134003 -0.306323 21 8 0 1.897258 2.245565 0.050340 22 8 0 1.901376 -2.246100 0.052929 23 8 0 2.060582 0.000233 0.385298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342427 0.000000 3 C 2.447321 2.858982 0.000000 4 C 1.465006 2.447709 1.342423 0.000000 5 H 1.086885 2.110554 3.406048 2.200792 0.000000 6 H 2.200981 3.406148 2.110766 1.086904 2.500118 7 C 2.511313 1.510855 2.595731 2.931062 3.498420 8 H 3.206753 2.130456 3.298326 3.675327 4.111773 9 H 3.233287 2.130562 3.369822 3.738014 4.131739 10 C 2.928957 2.595184 1.510846 2.510258 4.014789 11 H 3.763426 3.377616 2.137626 3.262035 4.833582 12 H 3.642072 3.288497 2.122875 3.172355 4.694837 13 H 3.439517 3.947121 1.088394 2.110604 4.304420 14 H 2.110534 1.088403 3.947210 3.439690 2.436951 15 C 3.845086 4.018999 3.487750 3.555903 4.404607 16 H 4.504784 4.552893 3.575429 4.015321 5.215727 17 C 3.584161 3.515410 4.001490 3.823763 4.008979 18 H 4.042015 3.604548 4.540185 4.488046 4.518589 19 C 3.783418 4.422340 3.591791 3.288001 4.090231 20 C 3.318072 3.619826 4.405228 3.761091 3.327128 21 O 4.483598 5.283485 3.859144 3.652131 4.777439 22 O 3.679773 3.887453 5.269912 4.464776 3.404953 23 O 3.456801 4.179748 4.157932 3.430147 3.412929 6 7 8 9 10 6 H 0.000000 7 C 4.016826 0.000000 8 H 4.729605 1.100240 0.000000 9 H 4.807023 1.098988 1.738400 0.000000 10 C 3.497681 1.559943 2.195646 2.189615 0.000000 11 H 4.161816 2.193171 2.315104 2.843456 1.099227 12 H 4.076729 2.192279 2.930865 2.305496 1.100363 13 H 2.437418 3.575764 4.199416 4.284518 2.223472 14 H 4.304142 2.223046 2.547701 2.517442 3.575697 15 C 3.950418 4.000427 3.696208 5.085106 3.792730 16 H 4.465448 4.174604 3.804434 5.201585 3.697685 17 C 4.353991 3.735920 3.272757 4.768408 4.062609 18 H 5.173099 3.640140 2.907867 4.548567 4.240572 19 C 3.258473 4.757101 4.734481 5.850027 4.418445 20 C 4.035576 4.374639 4.170407 5.376141 4.805724 21 O 3.338923 5.545136 5.639535 6.612325 4.915773 22 O 4.729566 4.880025 4.673427 5.758851 5.588526 23 O 3.347419 4.921452 4.930255 5.971331 4.961943 11 12 13 14 15 11 H 0.000000 12 H 1.738870 0.000000 13 H 2.514205 2.552504 0.000000 14 H 4.287598 4.195881 5.035196 0.000000 15 C 3.474376 4.858662 3.848971 4.680802 0.000000 16 H 3.092876 4.674514 3.736201 5.294052 1.081885 17 C 3.909918 5.160016 4.644312 3.899582 1.336541 18 H 4.013654 5.290551 5.264147 3.790212 2.192866 19 C 4.346136 5.426700 3.805595 5.125588 1.488776 20 C 4.931838 5.877097 5.091011 3.858081 2.290101 21 O 4.818902 5.807423 3.746239 6.085557 2.438672 22 O 5.829358 6.618117 6.056818 3.801996 3.456672 23 O 5.111183 5.988467 4.615547 4.656930 2.325189 16 17 18 19 20 16 H 0.000000 17 C 2.193055 0.000000 18 H 2.722411 1.081873 0.000000 19 C 2.256625 2.290248 3.355888 0.000000 20 C 3.355757 1.488230 2.256123 2.266493 0.000000 21 O 2.831974 3.456823 4.499687 1.198708 3.408444 22 O 4.499565 2.438136 2.831411 3.408354 1.198663 23 O 3.347179 2.325103 3.347154 1.394563 1.394984 21 22 23 21 O 0.000000 22 O 4.491668 0.000000 23 O 2.276046 2.276363 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1380585 0.6694176 0.5495459 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 770.4517900641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.89D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000287 0.000015 0.000068 Rot= 1.000000 -0.000094 -0.000023 0.000005 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708501666 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.32D-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= 4.64D-02 6.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-04 2.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.54D-07 9.10D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.76D-10 3.10D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.13D-13 9.16D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.09D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 390 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 -0.000274866 0.000035904 0.000106510 2 6 -0.000418523 0.000006054 0.000110627 3 6 -0.000088657 0.000031816 -0.000151435 4 6 0.000091815 -0.000034137 -0.000164068 5 1 -0.000044935 0.000006704 0.000015066 6 1 0.000012043 -0.000022220 -0.000060746 7 6 0.000001051 0.000023286 -0.000385190 8 1 0.000005715 0.000157883 0.000230029 9 1 0.000261830 0.000077243 -0.000139332 10 6 -0.000775204 0.000097082 0.000311181 11 1 -0.000220225 -0.000095637 0.000323292 12 1 0.000250439 -0.000170682 0.000075402 13 1 0.000013172 -0.000010003 -0.000020276 14 1 -0.000049447 0.000018572 0.000028909 15 6 0.000245668 -0.000031443 -0.000102613 16 1 0.000022640 -0.000006557 -0.000007900 17 6 0.000290216 -0.000030434 -0.000108376 18 1 0.000032055 -0.000002390 -0.000010573 19 6 0.000121758 -0.000014771 -0.000037159 20 6 0.000163409 -0.000015246 -0.000025497 21 8 0.000089491 -0.000013606 -0.000022889 22 8 0.000163177 -0.000005641 0.000026301 23 8 0.000107377 -0.000001778 0.000008737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775204 RMS 0.000166146 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 = 0.000000424 at pt 11 Maximum DWI gradient std dev = 0.248368312 at pt 57 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27340 NET REACTION COORDINATE UP TO THIS POINT = 10.17301 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146491 -0.732459 1.472551 2 6 0 -1.872562 -1.428103 0.583064 3 6 0 -1.839328 1.430673 0.561331 4 6 0 -1.113052 0.732060 1.448337 5 1 0 -0.550399 -1.251286 2.218788 6 1 0 -0.470315 1.247003 2.157644 7 6 0 -2.716476 -0.774605 -0.486323 8 1 0 -2.335570 -1.094019 -1.468359 9 1 0 -3.731486 -1.192614 -0.436133 10 6 0 -2.787173 0.781732 -0.420159 11 1 0 -2.616492 1.206206 -1.419512 12 1 0 -3.808202 1.097665 -0.156693 13 1 0 -1.798043 2.518260 0.556340 14 1 0 -1.868031 -2.516257 0.605189 15 6 0 0.873858 0.665008 -1.499096 16 1 0 0.432425 1.356771 -2.204123 17 6 0 0.878515 -0.671487 -1.499438 18 1 0 0.440574 -1.365548 -2.204382 19 6 0 1.634997 1.132062 -0.307737 20 6 0 1.638911 -1.134375 -0.306908 21 8 0 1.898722 2.245336 0.049978 22 8 0 1.904325 -2.246307 0.053508 23 8 0 2.062488 0.000202 0.385554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342493 0.000000 3 C 2.447342 2.859051 0.000000 4 C 1.465100 2.447826 1.342503 0.000000 5 H 1.086911 2.110680 3.406083 2.200871 0.000000 6 H 2.201098 3.406140 2.110958 1.086920 2.500320 7 C 2.510741 1.510906 2.594266 2.929832 3.498105 8 H 3.192740 2.129396 3.277189 3.651880 4.099588 9 H 3.246078 2.133030 3.384794 3.756566 4.143834 10 C 2.926938 2.593519 1.510912 2.509267 4.012526 11 H 3.779333 3.391655 2.139652 3.272569 4.852344 12 H 3.617802 3.267023 2.122008 3.158103 4.666236 13 H 3.439642 3.947157 1.088382 2.110778 4.304629 14 H 2.110658 1.088389 3.947278 3.439833 2.437213 15 C 3.855569 4.032285 3.491845 3.555231 4.418524 16 H 4.513955 4.564745 3.579673 4.014876 5.227815 17 C 3.596816 3.532380 4.006560 3.824351 4.025316 18 H 4.054555 3.622757 4.545984 4.489551 4.534261 19 C 3.792432 4.432938 3.593798 3.285662 4.103612 20 C 3.329636 3.634387 4.408113 3.760023 3.344531 21 O 4.490467 5.291589 3.859816 3.649137 4.788350 22 O 3.689566 3.900610 5.271907 4.463270 3.421136 23 O 3.466396 4.190905 4.159485 3.427708 3.428433 6 7 8 9 10 6 H 0.000000 7 C 4.015308 0.000000 8 H 4.701857 1.100686 0.000000 9 H 4.828524 1.098861 1.738905 0.000000 10 C 3.497052 1.559347 2.195703 2.188613 0.000000 11 H 4.171785 2.191906 2.317831 2.822159 1.099098 12 H 4.064473 2.192240 2.948320 2.308539 1.100785 13 H 2.437854 3.574021 4.175752 4.300441 2.224288 14 H 4.304167 2.223648 2.557529 2.511742 3.573919 15 C 3.939196 3.998586 3.659993 5.078370 3.818491 16 H 4.455558 4.172431 3.769551 5.192620 3.725454 17 C 4.344445 3.736442 3.241889 4.759653 4.088271 18 H 5.165502 3.642514 2.884863 4.534610 4.267624 19 C 3.244019 4.754218 4.697646 5.849764 4.437450 20 C 4.024154 4.373903 4.140906 5.372267 4.824367 21 O 3.324344 5.541455 5.602309 6.614760 4.931610 22 O 4.719059 4.879459 4.649791 5.754335 5.603886 23 O 3.333153 4.919247 4.896655 5.972279 4.977869 11 12 13 14 15 11 H 0.000000 12 H 1.739731 0.000000 13 H 2.509051 2.562664 0.000000 14 H 4.303062 4.171949 5.035241 0.000000 15 C 3.532955 4.889879 3.846870 4.697491 0.000000 16 H 3.151853 4.716144 3.734193 5.308924 1.081879 17 C 3.968274 5.186345 4.643778 3.921243 1.336504 18 H 4.071313 5.320953 5.264689 3.814116 2.192788 19 C 4.395077 5.445403 3.801834 5.139540 1.488895 20 C 4.982436 5.888600 5.089165 3.878165 2.290065 21 O 4.860695 5.824847 3.741251 6.096676 2.438732 22 O 5.876004 6.622634 6.054871 3.822027 3.456616 23 O 5.158058 5.996954 4.612318 4.672236 2.325234 16 17 18 19 20 16 H 0.000000 17 C 2.193037 0.000000 18 H 2.722331 1.081877 0.000000 19 C 2.256758 2.290241 3.355885 0.000000 20 C 3.355718 1.488152 2.256072 2.266440 0.000000 21 O 2.832057 3.456786 4.499647 1.198704 3.408419 22 O 4.499506 2.438028 2.831320 3.408285 1.198639 23 O 3.347209 2.325114 3.347185 1.394455 1.395058 21 22 23 21 O 0.000000 22 O 4.491648 0.000000 23 O 2.275973 2.276417 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1384302 0.6671658 0.5480355 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 770.0363960081 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.00D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000188 0.000015 0.000074 Rot= 1.000000 -0.000100 -0.000012 -0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708640881 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-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= 4.65D-02 6.19D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-04 2.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.51D-07 8.93D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.71D-10 3.01D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.18D-13 9.28D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.14D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 389 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 -0.000343053 0.000055091 0.000156921 2 6 -0.000492640 0.000008971 0.000127508 3 6 -0.000048430 0.000041978 -0.000230730 4 6 0.000166465 -0.000044349 -0.000232224 5 1 -0.000063921 0.000012276 0.000021368 6 1 0.000025344 -0.000025826 -0.000076300 7 6 0.000133167 0.000041654 -0.000552039 8 1 0.000007423 0.000213888 0.000297789 9 1 0.000351452 0.000100482 -0.000182816 10 6 -0.000963123 0.000082510 0.000426077 11 1 -0.000281026 -0.000120967 0.000408651 12 1 0.000321515 -0.000221650 0.000097983 13 1 0.000024998 -0.000014870 -0.000032344 14 1 -0.000062686 0.000022216 0.000037149 15 6 0.000245155 -0.000043351 -0.000104151 16 1 0.000019998 -0.000005802 -0.000008055 17 6 0.000304750 -0.000039031 -0.000114630 18 1 0.000033467 -0.000003984 -0.000011818 19 6 0.000112341 -0.000018824 -0.000034553 20 6 0.000170382 -0.000017845 -0.000023403 21 8 0.000066179 -0.000014122 -0.000023231 22 8 0.000169513 -0.000008309 0.000037869 23 8 0.000102729 -0.000000136 0.000014978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963123 RMS 0.000208569 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 = 0.000000741 at pt 13 Maximum DWI gradient std dev = 0.216863120 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27468 NET REACTION COORDINATE UP TO THIS POINT = 10.44769 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153895 -0.732062 1.475367 2 6 0 -1.881533 -1.427588 0.586887 3 6 0 -1.838263 1.431022 0.557634 4 6 0 -1.109732 0.732084 1.442749 5 1 0 -0.564224 -1.250806 2.226778 6 1 0 -0.458129 1.246150 2.144588 7 6 0 -2.709682 -0.772203 -0.493677 8 1 0 -2.298827 -1.072094 -1.470143 9 1 0 -3.719990 -1.203495 -0.476137 10 6 0 -2.803080 0.780906 -0.406540 11 1 0 -2.668829 1.218788 -1.405414 12 1 0 -3.820862 1.077080 -0.108293 13 1 0 -1.791385 2.518323 0.547655 14 1 0 -1.883335 -2.515618 0.613662 15 6 0 0.878421 0.664106 -1.501124 16 1 0 0.437529 1.355571 -2.206771 17 6 0 0.884523 -0.672349 -1.501706 18 1 0 0.448424 -1.366685 -2.207527 19 6 0 1.637134 1.131674 -0.308304 20 6 0 1.642218 -1.134714 -0.307358 21 8 0 1.899555 2.245156 0.049723 22 8 0 1.906759 -2.246479 0.054134 23 8 0 2.063926 0.000210 0.385849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342614 0.000000 3 C 2.447350 2.859087 0.000000 4 C 1.465175 2.447930 1.342646 0.000000 5 H 1.086934 2.110876 3.406085 2.200939 0.000000 6 H 2.201197 3.406081 2.111249 1.086935 2.500560 7 C 2.509824 1.510952 2.592070 2.927877 3.497560 8 H 3.178446 2.128821 3.254164 3.626837 4.087543 9 H 3.258137 2.135453 3.398567 3.773862 4.155339 10 C 2.924116 2.591060 1.511011 2.507924 4.009326 11 H 3.794698 3.404761 2.142064 3.283244 4.870428 12 H 3.590778 3.243090 2.121187 3.142448 4.634361 13 H 3.439774 3.947136 1.088358 2.111041 4.304848 14 H 2.110851 1.088361 3.947295 3.439973 2.437611 15 C 3.865112 4.043800 3.493854 3.552993 4.432310 16 H 4.522055 4.574773 3.581460 4.012698 5.239568 17 C 3.608556 3.547347 4.009814 3.823519 4.041667 18 H 4.066188 3.638840 4.549969 4.489677 4.549939 19 C 3.800637 4.442095 3.594140 3.281940 4.116896 20 C 3.340432 3.647227 4.409643 3.757797 3.362099 21 O 4.496648 5.298511 3.859025 3.644958 4.799117 22 O 3.698779 3.912232 5.272827 4.460864 3.437660 23 O 3.475291 4.200675 4.159785 3.424147 3.444015 6 7 8 9 10 6 H 0.000000 7 C 4.012939 0.000000 8 H 4.672120 1.101009 0.000000 9 H 4.848577 1.098655 1.739258 0.000000 10 C 3.496213 1.558354 2.195252 2.187102 0.000000 11 H 4.182160 2.190201 2.321472 2.799276 1.098868 12 H 4.051177 2.191596 2.964823 2.312251 1.101159 13 H 2.438482 3.571443 4.149711 4.315043 2.225451 14 H 4.304166 2.224532 2.568781 2.506517 3.571248 15 C 3.926367 3.994048 3.620809 5.067930 3.842552 16 H 4.443929 4.167379 3.731464 5.179660 3.751349 17 C 4.333453 3.734220 3.208506 4.747151 4.112147 18 H 5.156516 3.642022 2.859704 4.516638 4.292783 19 C 3.227989 4.749097 4.658139 5.846363 4.455131 20 C 4.011485 4.370945 4.109480 5.365304 4.841499 21 O 3.308346 5.535775 5.562424 6.614303 4.946411 22 O 4.707563 4.876998 4.624884 5.747113 5.617817 23 O 3.317573 4.915030 4.860880 5.970394 4.992506 11 12 13 14 15 11 H 0.000000 12 H 1.740627 0.000000 13 H 2.504631 2.574146 0.000000 14 H 4.317343 4.145203 5.035214 0.000000 15 C 3.591631 4.918718 3.842328 4.712777 0.000000 16 H 3.210972 4.755530 3.729197 5.322345 1.081872 17 C 4.026410 5.209870 4.641202 3.941251 1.336469 18 H 4.128598 5.348418 5.263180 3.836177 2.192719 19 C 4.444385 5.461933 3.796078 5.152327 1.488988 20 C 5.032874 5.897194 5.085799 3.896755 2.290025 21 O 4.903162 5.840595 3.734381 6.106821 2.438762 22 O 5.922361 6.624052 6.051708 3.840615 3.456560 23 O 5.205048 6.002879 4.607657 4.686381 2.325262 16 17 18 19 20 16 H 0.000000 17 C 2.193030 0.000000 18 H 2.722279 1.081882 0.000000 19 C 2.256847 2.290225 3.355873 0.000000 20 C 3.355676 1.488069 2.256014 2.266394 0.000000 21 O 2.832075 3.456741 4.499596 1.198703 3.408408 22 O 4.499455 2.437927 2.831234 3.408222 1.198616 23 O 3.347215 2.325121 3.347215 1.394349 1.395143 21 22 23 21 O 0.000000 22 O 4.491643 0.000000 23 O 2.275913 2.276477 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1389883 0.6653921 0.5468487 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 769.7445126048 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.02D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000139 0.000016 0.000089 Rot= 1.000000 -0.000097 -0.000021 -0.000031 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708817447 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-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= 4.66D-02 6.21D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-04 2.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.45D-07 8.73D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.64D-10 2.93D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.12D-13 9.03D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.06D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 389 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 -0.000405085 0.000070686 0.000190469 2 6 -0.000542983 0.000014394 0.000145052 3 6 -0.000024786 0.000046646 -0.000294119 4 6 0.000226259 -0.000045422 -0.000307622 5 1 -0.000078913 0.000016415 0.000027662 6 1 0.000037520 -0.000028110 -0.000091748 7 6 0.000249120 0.000072502 -0.000654287 8 1 0.000033028 0.000237905 0.000311726 9 1 0.000379382 0.000104549 -0.000203189 10 6 -0.001127555 0.000048090 0.000583369 11 1 -0.000316552 -0.000114360 0.000450137 12 1 0.000351304 -0.000248387 0.000116118 13 1 0.000033186 -0.000017777 -0.000044048 14 1 -0.000074073 0.000023580 0.000043370 15 6 0.000247213 -0.000059529 -0.000112159 16 1 0.000020956 -0.000005718 -0.000009661 17 6 0.000336903 -0.000046862 -0.000130033 18 1 0.000037414 -0.000004947 -0.000013261 19 6 0.000110851 -0.000021640 -0.000034250 20 6 0.000183741 -0.000019677 -0.000024709 21 8 0.000045970 -0.000014347 -0.000019407 22 8 0.000177486 -0.000009565 0.000048716 23 8 0.000099615 0.000001574 0.000021874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127555 RMS 0.000242884 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 = 0.000000867 at pt 11 Maximum DWI gradient std dev = 0.183555797 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27502 NET REACTION COORDINATE UP TO THIS POINT = 10.72270 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161131 -0.731503 1.478147 2 6 0 -1.889905 -1.427013 0.590344 3 6 0 -1.837081 1.431343 0.553683 4 6 0 -1.106106 0.732118 1.436838 5 1 0 -0.578213 -1.249968 2.235033 6 1 0 -0.445454 1.245205 2.130919 7 6 0 -2.702122 -0.769429 -0.501035 8 1 0 -2.262072 -1.048835 -1.471149 9 1 0 -3.706773 -1.213298 -0.515881 10 6 0 -2.818524 0.779512 -0.392564 11 1 0 -2.721383 1.230405 -1.389717 12 1 0 -3.831810 1.054748 -0.059643 13 1 0 -1.784524 2.518288 0.538350 14 1 0 -1.898194 -2.514850 0.621872 15 6 0 0.882431 0.663160 -1.502979 16 1 0 0.441863 1.354333 -2.209105 17 6 0 0.890199 -0.673245 -1.503894 18 1 0 0.455937 -1.367893 -2.210546 19 6 0 1.638871 1.131290 -0.308809 20 6 0 1.645286 -1.135045 -0.307781 21 8 0 1.899987 2.244988 0.049509 22 8 0 1.908975 -2.246634 0.054795 23 8 0 2.065118 0.000241 0.386145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342774 0.000000 3 C 2.447334 2.859079 0.000000 4 C 1.465238 2.448008 1.342834 0.000000 5 H 1.086957 2.111133 3.406041 2.201011 0.000000 6 H 2.201290 3.405959 2.111622 1.086953 2.500870 7 C 2.508636 1.511033 2.589232 2.925280 3.496852 8 H 3.164035 2.128680 3.229837 3.600617 4.075736 9 H 3.269337 2.137853 3.410842 3.789621 4.166144 10 C 2.920561 2.587894 1.511125 2.506259 4.005253 11 H 3.808952 3.416704 2.144568 3.293452 4.887150 12 H 3.562024 3.217548 2.120598 3.126181 4.600342 13 H 3.439909 3.947051 1.088323 2.111382 4.305075 14 H 2.111113 1.088325 3.947256 3.440113 2.438148 15 C 3.874060 4.054216 3.495098 3.549867 4.445927 16 H 4.529473 4.583660 3.582250 4.009521 5.251028 17 C 3.619933 3.561316 4.012601 3.822065 4.058129 18 H 4.077543 3.653964 4.553528 4.489258 4.565802 19 C 3.808310 4.450354 3.593907 3.277426 4.130010 20 C 3.350874 3.659159 4.410822 3.755017 3.379801 21 O 4.502327 5.304656 3.857705 3.640062 4.809647 22 O 3.707709 3.923019 5.273456 4.457996 3.454401 23 O 3.483762 4.209627 4.159721 3.419980 3.459567 6 7 8 9 10 6 H 0.000000 7 C 4.009798 0.000000 8 H 4.640864 1.101287 0.000000 9 H 4.866825 1.098437 1.739755 0.000000 10 C 3.495182 1.557092 2.194502 2.185289 0.000000 11 H 4.192249 2.188484 2.326485 2.776016 1.098661 12 H 4.037603 2.190580 2.980183 2.316855 1.101516 13 H 2.439288 3.568107 4.121954 4.327953 2.226903 14 H 4.304148 2.225695 2.581152 2.501895 3.567760 15 C 3.912450 3.988135 3.580480 5.055319 3.865699 16 H 4.431146 4.160830 3.692026 5.164389 3.776289 17 C 4.321606 3.730917 3.174736 4.732862 4.135237 18 H 5.146757 3.640594 2.834797 4.497104 4.317233 19 C 3.210866 4.742774 4.617503 5.840880 4.472039 20 C 3.998004 4.367033 4.077781 5.356675 4.857810 21 O 3.291342 5.528943 5.521269 6.611745 4.960584 22 O 4.695377 4.873735 4.600093 5.738474 5.630892 23 O 3.301082 4.909792 4.824383 5.966662 5.006358 11 12 13 14 15 11 H 0.000000 12 H 1.741551 0.000000 13 H 2.500758 2.586682 0.000000 14 H 4.330250 4.116475 5.035114 0.000000 15 C 3.649941 4.945768 3.836818 4.727221 0.000000 16 H 3.269996 4.793142 3.722915 5.334874 1.081866 17 C 4.084169 5.231557 4.637972 3.960496 1.336428 18 H 4.185722 5.374043 5.261035 3.857465 2.192653 19 C 4.493328 5.476887 3.789601 5.164430 1.489089 20 C 5.082690 5.903841 5.081966 3.914635 2.289976 21 O 4.945484 5.855090 3.726833 6.116359 2.438815 22 O 5.967967 6.623355 6.048160 3.858504 3.456495 23 O 5.251436 6.007035 4.602551 4.699904 2.325296 16 17 18 19 20 16 H 0.000000 17 C 2.193034 0.000000 18 H 2.722262 1.081886 0.000000 19 C 2.256923 2.290215 3.355868 0.000000 20 C 3.355632 1.487986 2.255945 2.266344 0.000000 21 O 2.832090 3.456706 4.499560 1.198706 3.408394 22 O 4.499403 2.437821 2.831126 3.408157 1.198592 23 O 3.347215 2.325138 3.347247 1.394246 1.395230 21 22 23 21 O 0.000000 22 O 4.491634 0.000000 23 O 2.275847 2.276537 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1397078 0.6638526 0.5458236 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 769.5218761395 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.03D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000108 0.000020 0.000105 Rot= 1.000000 -0.000093 -0.000037 -0.000046 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709024598 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-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= 4.65D-02 6.22D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.38D-07 8.51D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.57D-10 2.85D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.04D-13 8.70D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.87D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 389 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 -0.000452432 0.000085687 0.000209979 2 6 -0.000578581 0.000021721 0.000150668 3 6 -0.000018579 0.000046159 -0.000334779 4 6 0.000269666 -0.000042878 -0.000372582 5 1 -0.000090154 0.000020035 0.000032497 6 1 0.000046079 -0.000030380 -0.000105225 7 6 0.000338203 0.000109543 -0.000717874 8 1 0.000056756 0.000254213 0.000318977 9 1 0.000387289 0.000105629 -0.000211659 10 6 -0.001245891 0.000019340 0.000729634 11 1 -0.000333246 -0.000112723 0.000477376 12 1 0.000360941 -0.000261659 0.000123539 13 1 0.000037308 -0.000019692 -0.000053201 14 1 -0.000082890 0.000025376 0.000046928 15 6 0.000249803 -0.000072877 -0.000122552 16 1 0.000022786 -0.000007053 -0.000011802 17 6 0.000373615 -0.000058278 -0.000146841 18 1 0.000042021 -0.000006173 -0.000014740 19 6 0.000106981 -0.000026235 -0.000036296 20 6 0.000200093 -0.000023167 -0.000027954 21 8 0.000023686 -0.000016730 -0.000019052 22 8 0.000188940 -0.000011886 0.000059412 23 8 0.000097609 0.000002029 0.000025549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245891 RMS 0.000269285 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 = 0.000000762 at pt 15 Maximum DWI gradient std dev = 0.162072933 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 10.99778 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168311 -0.730806 1.480854 2 6 0 -1.898010 -1.426345 0.593539 3 6 0 -1.836093 1.431663 0.549732 4 6 0 -1.102317 0.732140 1.430656 5 1 0 -0.592377 -1.248824 2.243405 6 1 0 -0.432410 1.244112 2.116671 7 6 0 -2.694198 -0.766205 -0.508231 8 1 0 -2.225533 -1.024230 -1.471122 9 1 0 -3.692325 -1.221878 -0.555139 10 6 0 -2.833625 0.777723 -0.378220 11 1 0 -2.773376 1.241033 -1.372392 12 1 0 -3.841270 1.031282 -0.011566 13 1 0 -1.777841 2.518181 0.528794 14 1 0 -1.913028 -2.513918 0.629905 15 6 0 0.886163 0.662100 -1.504822 16 1 0 0.445850 1.352943 -2.211421 17 6 0 0.895870 -0.674247 -1.506135 18 1 0 0.463555 -1.369272 -2.213614 19 6 0 1.640351 1.130874 -0.309333 20 6 0 1.648319 -1.135403 -0.308214 21 8 0 1.900101 2.244803 0.049274 22 8 0 1.911144 -2.246796 0.055505 23 8 0 2.066174 0.000280 0.386421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342968 0.000000 3 C 2.447283 2.859014 0.000000 4 C 1.465294 2.448050 1.343051 0.000000 5 H 1.086981 2.111456 3.405931 2.201095 0.000000 6 H 2.201389 3.405768 2.112060 1.086971 2.501276 7 C 2.507198 1.511158 2.585779 2.922055 3.496008 8 H 3.149281 2.128800 3.204204 3.573061 4.063908 9 H 3.279797 2.140289 3.421640 3.803908 4.176392 10 C 2.916348 2.584107 1.511226 2.504304 4.000375 11 H 3.821701 3.427252 2.146951 3.302800 4.902054 12 H 3.532277 3.190979 2.120400 3.109880 4.564984 13 H 3.440038 3.946887 1.088280 2.111783 4.305292 14 H 2.111446 1.088284 3.947145 3.440254 2.438845 15 C 3.882694 4.064030 3.496298 3.546264 4.459475 16 H 4.536564 4.591941 3.582935 4.005863 5.262374 17 C 3.631273 3.574919 4.015603 3.820395 4.074809 18 H 4.088975 3.668836 4.557378 4.488718 4.581978 19 C 3.815652 4.458087 3.593623 3.272426 4.143007 20 C 3.361229 3.670729 4.412144 3.751983 3.397696 21 O 4.507640 5.310292 3.856267 3.634677 4.819968 22 O 3.716569 3.933481 5.274192 4.454890 3.471379 23 O 3.492014 4.218165 4.159714 3.415462 3.475133 6 7 8 9 10 6 H 0.000000 7 C 4.005892 0.000000 8 H 4.607919 1.101536 0.000000 9 H 4.883311 1.098224 1.740566 0.000000 10 C 3.493971 1.555653 2.193455 2.183362 0.000000 11 H 4.201630 2.186789 2.332659 2.752872 1.098483 12 H 4.024303 2.189386 2.994335 2.322582 1.101851 13 H 2.440244 3.564032 4.092525 4.339148 2.228575 14 H 4.304125 2.227124 2.594444 2.497918 3.563526 15 C 3.897767 3.981487 3.539420 5.041213 3.888371 16 H 4.417642 4.153498 3.651750 5.147569 3.800850 17 C 4.309194 3.727312 3.141157 4.717608 4.158070 18 H 5.136526 3.639152 2.810968 4.477008 4.341619 19 C 3.192907 4.735692 4.575946 5.833806 4.488420 20 C 3.983916 4.362770 4.046163 5.347048 4.873681 21 O 3.273548 5.521283 5.478963 6.607452 4.974257 22 O 4.682637 4.870228 4.575735 5.729067 5.643462 23 O 3.283870 4.903983 4.787362 5.961587 5.019674 11 12 13 14 15 11 H 0.000000 12 H 1.742482 0.000000 13 H 2.497339 2.600115 0.000000 14 H 4.341549 4.086324 5.034930 0.000000 15 C 3.707415 4.971392 3.831129 4.741268 0.000000 16 H 3.328649 4.829309 3.716363 5.346966 1.081860 17 C 4.141201 5.251958 4.634789 3.979568 1.336383 18 H 4.242530 5.398444 5.258987 3.878655 2.192590 19 C 4.541278 5.490606 3.783003 5.176212 1.489208 20 C 5.131404 5.909154 5.078171 3.932373 2.289927 21 O 4.986990 5.868533 3.719131 6.125562 2.438900 22 O 6.012368 6.621221 6.044636 3.876284 3.456426 23 O 5.296616 6.009930 4.597450 4.713229 2.325346 16 17 18 19 20 16 H 0.000000 17 C 2.193045 0.000000 18 H 2.722273 1.081888 0.000000 19 C 2.257007 2.290207 3.355869 0.000000 20 C 3.355591 1.487904 2.255861 2.266291 0.000000 21 O 2.832137 3.456679 4.499540 1.198711 3.408369 22 O 4.499351 2.437706 2.830983 3.408092 1.198568 23 O 3.347227 2.325160 3.347274 1.394146 1.395312 21 22 23 21 O 0.000000 22 O 4.491617 0.000000 23 O 2.275771 2.276597 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1405652 0.6624225 0.5448790 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 769.3408504096 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.05D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000079 0.000026 0.000117 Rot= 1.000000 -0.000086 -0.000052 -0.000052 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709253254 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-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= 4.65D-02 6.21D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.83D-04 2.72D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.30D-07 8.26D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.49D-10 2.78D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.91D-13 8.16D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.53D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 390 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 -0.000485722 0.000097225 0.000218857 2 6 -0.000608210 0.000030211 0.000146587 3 6 -0.000029746 0.000043026 -0.000346051 4 6 0.000295673 -0.000041605 -0.000419568 5 1 -0.000097921 0.000023023 0.000035271 6 1 0.000050649 -0.000033051 -0.000115452 7 6 0.000395006 0.000152052 -0.000747065 8 1 0.000066860 0.000272467 0.000330099 9 1 0.000391729 0.000107731 -0.000215254 10 6 -0.001314369 0.000002661 0.000834958 11 1 -0.000331489 -0.000124378 0.000492624 12 1 0.000359422 -0.000268068 0.000128115 13 1 0.000038073 -0.000021130 -0.000059296 14 1 -0.000089616 0.000027761 0.000048244 15 6 0.000264237 -0.000083497 -0.000136636 16 1 0.000025359 -0.000009703 -0.000014780 17 6 0.000408439 -0.000072731 -0.000163019 18 1 0.000046621 -0.000007888 -0.000016406 19 6 0.000101009 -0.000031883 -0.000041503 20 6 0.000217063 -0.000028166 -0.000031278 21 8 -0.000002203 -0.000020746 -0.000023638 22 8 0.000203676 -0.000015013 0.000069602 23 8 0.000095460 0.000001702 0.000025589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314369 RMS 0.000286950 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 = 0.000000575 at pt 11 Maximum DWI gradient std dev = 0.145093722 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 11.27288 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175507 -0.730027 1.483457 2 6 0 -1.906079 -1.425574 0.596523 3 6 0 -1.835475 1.431987 0.545953 4 6 0 -1.098512 0.732102 1.424291 5 1 0 -0.606677 -1.247465 2.251747 6 1 0 -0.419220 1.242798 2.102005 7 6 0 -2.686168 -0.762451 -0.515140 8 1 0 -2.189266 -0.998042 -1.469841 9 1 0 -3.676907 -1.229203 -0.593988 10 6 0 -2.848462 0.775682 -0.363539 11 1 0 -2.824333 1.250472 -1.353602 12 1 0 -3.849413 1.007091 0.035572 13 1 0 -1.771565 2.518011 0.519272 14 1 0 -1.928076 -2.512810 0.637720 15 6 0 0.889963 0.660893 -1.506837 16 1 0 0.450026 1.351333 -2.214054 17 6 0 0.901713 -0.675392 -1.508490 18 1 0 0.471490 -1.370865 -2.216806 19 6 0 1.641705 1.130405 -0.309944 20 6 0 1.651400 -1.135809 -0.308655 21 8 0 1.899932 2.244590 0.048982 22 8 0 1.913350 -2.246982 0.056282 23 8 0 2.067143 0.000316 0.386677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343195 0.000000 3 C 2.447197 2.858881 0.000000 4 C 1.465350 2.448046 1.343291 0.000000 5 H 1.087005 2.111856 3.405751 2.201198 0.000000 6 H 2.201502 3.405501 2.112550 1.086989 2.501794 7 C 2.505501 1.511312 2.581696 2.918173 3.495023 8 H 3.133928 2.129046 3.177048 3.543888 4.051792 9 H 3.289674 2.142828 3.431074 3.816843 4.186270 10 C 2.911586 2.579793 1.511309 2.502111 3.994802 11 H 3.832741 3.436190 2.149208 3.311170 4.914898 12 H 3.501959 3.163711 2.120606 3.093802 4.528773 13 H 3.440158 3.946635 1.088230 2.112233 4.305490 14 H 2.111858 1.088238 3.946950 3.440396 2.439728 15 C 3.891360 4.073735 3.498077 3.542685 4.473110 16 H 4.543787 4.600194 3.584363 4.002370 5.273874 17 C 3.642743 3.588530 4.019201 3.818788 4.091685 18 H 4.100637 3.683836 4.561898 4.488315 4.598439 19 C 3.822849 4.465588 3.593646 3.267263 4.155929 20 C 3.371606 3.682251 4.413868 3.748895 3.415704 21 O 4.512693 5.315602 3.854941 3.629017 4.830084 22 O 3.725456 3.943933 5.275252 4.451708 3.488500 23 O 3.500158 4.226546 4.159985 3.410795 3.490666 6 7 8 9 10 6 H 0.000000 7 C 4.001190 0.000000 8 H 4.573020 1.101757 0.000000 9 H 4.898132 1.098016 1.741732 0.000000 10 C 3.492610 1.554083 2.191926 2.181511 0.000000 11 H 4.210207 2.184941 2.339367 2.729960 1.098286 12 H 4.011474 2.188082 3.007144 2.329616 1.102154 13 H 2.441321 3.559206 4.061241 4.348712 2.230421 14 H 4.304110 2.228799 2.608554 2.494627 3.558624 15 C 3.882823 3.974680 3.497868 5.026138 3.911026 16 H 4.404059 4.146095 3.610994 5.129850 3.825677 17 C 4.296509 3.723870 3.108013 4.701785 4.180949 18 H 5.126084 3.638219 2.788651 4.456771 4.366274 19 C 3.174515 4.728159 4.533429 5.825467 4.504475 20 C 3.969448 4.358501 4.014729 5.336760 4.889332 21 O 3.255297 5.512971 5.435350 6.601651 4.987496 22 O 4.669521 4.866818 4.551962 5.719240 5.655758 23 O 3.266207 4.897861 4.749778 5.955462 5.032612 11 12 13 14 15 11 H 0.000000 12 H 1.743510 0.000000 13 H 2.494521 2.614250 0.000000 14 H 4.350968 4.055098 5.034648 0.000000 15 C 3.763918 4.996055 3.825930 4.755297 0.000000 16 H 3.387031 4.864617 3.710482 5.359065 1.081853 17 C 4.197184 5.271439 4.632069 3.998752 1.336337 18 H 4.298719 5.422001 5.257451 3.900035 2.192537 19 C 4.587933 5.503359 3.776700 5.187910 1.489332 20 C 5.178652 5.913498 5.074698 3.950241 2.289883 21 O 5.027344 5.881034 3.711580 6.134583 2.438998 22 O 6.055213 6.618071 6.041368 3.894263 3.456357 23 O 5.340224 6.011863 4.592608 4.726584 2.325406 16 17 18 19 20 16 H 0.000000 17 C 2.193047 0.000000 18 H 2.722284 1.081890 0.000000 19 C 2.257109 2.290197 3.355872 0.000000 20 C 3.355550 1.487824 2.255767 2.266234 0.000000 21 O 2.832220 3.456654 4.499529 1.198716 3.408338 22 O 4.499290 2.437585 2.830808 3.408028 1.198542 23 O 3.347255 2.325182 3.347294 1.394051 1.395388 21 22 23 21 O 0.000000 22 O 4.491598 0.000000 23 O 2.275690 2.276656 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1415342 0.6610184 0.5439625 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 769.1829794618 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.07D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000049 0.000031 0.000125 Rot= 1.000000 -0.000081 -0.000060 -0.000049 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709496052 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.35D-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= 4.64D-02 6.21D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.81D-04 2.70D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.22D-07 7.98D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.43D-10 2.71D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.83D-13 7.70D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.35D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 390 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 -0.000512111 0.000102398 0.000219576 2 6 -0.000634188 0.000040669 0.000135173 3 6 -0.000057193 0.000042834 -0.000329641 4 6 0.000303937 -0.000044529 -0.000450076 5 1 -0.000102922 0.000024915 0.000036369 6 1 0.000052274 -0.000035773 -0.000122273 7 6 0.000432362 0.000203908 -0.000749634 8 1 0.000057659 0.000284935 0.000340806 9 1 0.000398595 0.000111705 -0.000215888 10 6 -0.001350303 -0.000013557 0.000909032 11 1 -0.000320957 -0.000136154 0.000491937 12 1 0.000353453 -0.000272057 0.000133242 13 1 0.000036128 -0.000021902 -0.000062323 14 1 -0.000095208 0.000030199 0.000047840 15 6 0.000297733 -0.000095055 -0.000158162 16 1 0.000028979 -0.000011715 -0.000018959 17 6 0.000445393 -0.000088293 -0.000179760 18 1 0.000051215 -0.000009593 -0.000018208 19 6 0.000099568 -0.000037288 -0.000050827 20 6 0.000233166 -0.000033587 -0.000033034 21 8 -0.000029379 -0.000024934 -0.000030576 22 8 0.000219634 -0.000018356 0.000080175 23 8 0.000092167 0.000001231 0.000025211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350303 RMS 0.000298425 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 = 0.000000583 at pt 11 Maximum DWI gradient std dev = 0.137751249 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 11.54798 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182785 -0.729212 1.485919 2 6 0 -1.914171 -1.424692 0.599215 3 6 0 -1.835378 1.432332 0.542485 4 6 0 -1.094853 0.731974 1.417838 5 1 0 -0.621110 -1.245974 2.259941 6 1 0 -0.406135 1.241212 2.087109 7 6 0 -2.678229 -0.758126 -0.521689 8 1 0 -2.153872 -0.970364 -1.467363 9 1 0 -3.660745 -1.235242 -0.632166 10 6 0 -2.863137 0.773465 -0.348544 11 1 0 -2.874245 1.258709 -1.333499 12 1 0 -3.856371 0.982239 0.081857 13 1 0 -1.765899 2.517801 0.509998 14 1 0 -1.943352 -2.511517 0.645130 15 6 0 0.894154 0.659534 -1.509167 16 1 0 0.454840 1.349487 -2.217238 17 6 0 0.907888 -0.676688 -1.511009 18 1 0 0.479910 -1.372677 -2.220183 19 6 0 1.643063 1.129876 -0.310685 20 6 0 1.654588 -1.136273 -0.309089 21 8 0 1.899515 2.244351 0.048629 22 8 0 1.915636 -2.247200 0.057152 23 8 0 2.068046 0.000345 0.386940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343452 0.000000 3 C 2.447083 2.858673 0.000000 4 C 1.465411 2.447985 1.343548 0.000000 5 H 1.087029 2.112335 3.405499 2.201328 0.000000 6 H 2.201632 3.405149 2.113084 1.087004 2.502434 7 C 2.503534 1.511463 2.577008 2.913631 3.493881 8 H 3.118178 2.129463 3.148631 3.513383 4.039569 9 H 3.298884 2.145393 3.439145 3.828349 4.195686 10 C 2.906351 2.575010 1.511399 2.499731 3.988611 11 H 3.842133 3.443511 2.151443 3.318666 4.925735 12 H 3.471097 3.135780 2.121126 3.077899 4.491759 13 H 3.440281 3.946288 1.088175 2.112737 4.305676 14 H 2.112344 1.088186 3.946662 3.440532 2.440807 15 C 3.900362 4.083621 3.500977 3.539598 4.486999 16 H 4.551502 4.608762 3.587204 3.999581 5.285756 17 C 3.654484 3.602301 4.023719 3.817519 4.108770 18 H 4.112639 3.699100 4.567382 4.488277 4.615172 19 C 3.830066 4.472991 3.594291 3.262254 4.168844 20 C 3.382076 3.693812 4.416195 3.745938 3.433767 21 O 4.517571 5.320641 3.853920 3.623294 4.840022 22 O 3.734417 3.954462 5.276799 4.448593 3.505682 23 O 3.508263 4.234837 4.160709 3.406165 3.506138 6 7 8 9 10 6 H 0.000000 7 C 3.995696 0.000000 8 H 4.536509 1.101950 0.000000 9 H 4.911187 1.097808 1.743095 0.000000 10 C 3.491139 1.552398 2.189920 2.179798 0.000000 11 H 4.218108 2.182906 2.346406 2.707442 1.098054 12 H 3.999029 2.186585 3.018483 2.337802 1.102427 13 H 2.442523 3.553648 4.028371 4.356639 2.232428 14 H 4.304104 2.230671 2.623375 2.491948 3.553097 15 C 3.868113 3.968223 3.456700 5.010630 3.934115 16 H 4.390945 4.139208 3.570631 5.111880 3.851336 17 C 4.283859 3.720971 3.076122 4.685803 4.204153 18 H 5.115687 3.638186 2.768647 4.436859 4.391460 19 C 3.156108 4.720449 4.490615 5.816142 4.520431 20 C 3.954842 4.354481 3.984155 5.326062 4.904946 21 O 3.236929 5.504169 5.390971 6.594508 5.000411 22 O 4.656216 4.863743 4.529387 5.709224 5.667951 23 O 3.248368 4.891627 4.712251 5.948470 5.045317 11 12 13 14 15 11 H 0.000000 12 H 1.744775 0.000000 13 H 2.492433 2.628940 0.000000 14 H 4.358456 4.022841 5.034261 0.000000 15 C 3.819778 5.020257 3.821788 4.769486 0.000000 16 H 3.445583 4.899719 3.706002 5.371390 1.081849 17 C 4.252270 5.290314 4.630159 4.018097 1.336294 18 H 4.354395 5.445030 5.256745 3.921629 2.192492 19 C 4.633445 5.515402 3.771058 5.199586 1.489444 20 C 5.224527 5.917060 5.071774 3.968249 2.289840 21 O 5.066612 5.892729 3.704443 6.143429 2.439083 22 O 6.096578 6.614072 6.038543 3.912463 3.456281 23 O 5.382344 6.012978 4.588231 4.739982 2.325462 16 17 18 19 20 16 H 0.000000 17 C 2.193034 0.000000 18 H 2.722281 1.081893 0.000000 19 C 2.257221 2.290182 3.355872 0.000000 20 C 3.355507 1.487747 2.255668 2.266179 0.000000 21 O 2.832317 3.456626 4.499520 1.198720 3.408309 22 O 4.499215 2.437456 2.830611 3.407967 1.198514 23 O 3.347291 2.325200 3.347306 1.393962 1.395459 21 22 23 21 O 0.000000 22 O 4.491587 0.000000 23 O 2.275614 2.276718 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1425908 0.6595737 0.5430316 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 769.0323422148 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.09D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000027 0.000034 0.000134 Rot= 1.000000 -0.000081 -0.000064 -0.000043 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709746195 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.63D-02 6.20D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D-04 2.68D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.16D-07 7.65D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.37D-10 2.64D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.76D-13 7.21D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.21D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 390 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 -0.000532322 0.000101968 0.000211615 2 6 -0.000644366 0.000052661 0.000113909 3 6 -0.000098622 0.000046822 -0.000292809 4 6 0.000293594 -0.000049375 -0.000463764 5 1 -0.000105656 0.000025768 0.000035791 6 1 0.000051307 -0.000038094 -0.000125700 7 6 0.000450723 0.000263850 -0.000725302 8 1 0.000028949 0.000274953 0.000337066 9 1 0.000397894 0.000115707 -0.000207531 10 6 -0.001360090 -0.000038409 0.000964026 11 1 -0.000301366 -0.000131255 0.000480302 12 1 0.000348194 -0.000271950 0.000128504 13 1 0.000031501 -0.000021712 -0.000061856 14 1 -0.000098906 0.000032207 0.000045060 15 6 0.000340389 -0.000106989 -0.000184568 16 1 0.000031784 -0.000012843 -0.000022033 17 6 0.000488122 -0.000102208 -0.000198303 18 1 0.000056270 -0.000010947 -0.000020173 19 6 0.000104914 -0.000042098 -0.000062968 20 6 0.000248847 -0.000038683 -0.000033215 21 8 -0.000054246 -0.000028540 -0.000037550 22 8 0.000234874 -0.000021592 0.000092517 23 8 0.000088212 0.000000760 0.000026981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360090 RMS 0.000303856 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 = 0.000000662 at pt 31 Maximum DWI gradient std dev = 0.131184867 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 11.82306 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190275 -0.728380 1.488209 2 6 0 -1.922300 -1.423666 0.601462 3 6 0 -1.835946 1.432727 0.539471 4 6 0 -1.091440 0.731743 1.411348 5 1 0 -0.635855 -1.244424 2.267956 6 1 0 -0.393217 1.239297 2.072017 7 6 0 -2.670679 -0.753225 -0.527848 8 1 0 -2.120698 -0.941912 -1.464103 9 1 0 -3.644351 -1.239865 -0.668815 10 6 0 -2.877775 0.771127 -0.333192 11 1 0 -2.923239 1.266167 -1.312014 12 1 0 -3.862291 0.956693 0.127440 13 1 0 -1.760991 2.517579 0.501099 14 1 0 -1.958875 -2.510010 0.651929 15 6 0 0.898944 0.658001 -1.511880 16 1 0 0.460398 1.347388 -2.220978 17 6 0 0.914695 -0.678157 -1.513806 18 1 0 0.489189 -1.374726 -2.223903 19 6 0 1.644522 1.129277 -0.311576 20 6 0 1.658036 -1.136804 -0.309533 21 8 0 1.898874 2.244083 0.048215 22 8 0 1.918091 -2.247452 0.058161 23 8 0 2.068936 0.000366 0.387236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343727 0.000000 3 C 2.446911 2.858370 0.000000 4 C 1.465481 2.447863 1.343814 0.000000 5 H 1.087054 2.112881 3.405144 2.201492 0.000000 6 H 2.201792 3.404703 2.113664 1.087019 2.503225 7 C 2.501340 1.511590 2.571835 2.908541 3.492607 8 H 3.102809 2.130260 3.119984 3.482630 4.027968 9 H 3.307092 2.147754 3.445726 3.838186 4.204246 10 C 2.900635 2.569753 1.511511 2.497192 3.981786 11 H 3.850017 3.449417 2.153589 3.325327 4.934711 12 H 3.439597 3.107149 2.121898 3.062129 4.453830 13 H 3.440400 3.945821 1.088115 2.113306 4.305854 14 H 2.112893 1.088130 3.946255 3.440657 2.442055 15 C 3.909914 4.093772 3.505405 3.537277 4.501332 16 H 4.559781 4.617592 3.591735 3.997626 5.298093 17 C 3.666813 3.616446 4.029615 3.816926 4.126328 18 H 4.125304 3.714883 4.574306 4.488947 4.632439 19 C 3.837471 4.480332 3.595833 3.257604 4.181932 20 C 3.392869 3.705537 4.419412 3.743330 3.452096 21 O 4.522384 5.325395 3.853376 3.617634 4.849925 22 O 3.743602 3.965148 5.279031 4.445672 3.523053 23 O 3.516485 4.243080 4.162083 3.401719 3.521719 6 7 8 9 10 6 H 0.000000 7 C 3.989521 0.000000 8 H 4.499557 1.102114 0.000000 9 H 4.922223 1.097600 1.744355 0.000000 10 C 3.489591 1.550622 2.187836 2.178157 0.000000 11 H 4.225328 2.180974 2.354319 2.685871 1.097827 12 H 3.986943 2.184756 3.028342 2.346569 1.102673 13 H 2.443889 3.547453 3.994932 4.362811 2.234578 14 H 4.304096 2.232673 2.638694 2.489670 3.546928 15 C 3.853817 3.962587 3.417638 4.995417 3.957994 16 H 4.378373 4.133147 3.532112 5.094315 3.878042 17 C 4.271463 3.719228 3.047236 4.670591 4.228132 18 H 5.105554 3.639729 2.752478 4.418443 4.417683 19 C 3.137833 4.712913 4.449160 5.806257 4.536508 20 C 3.940213 4.351157 3.955988 5.315544 4.920807 21 O 3.218547 5.495136 5.347394 6.586301 5.013127 22 O 4.642756 4.861372 4.509273 5.699516 5.680257 23 O 3.230423 4.885615 4.676364 5.940965 5.057968 11 12 13 14 15 11 H 0.000000 12 H 1.746317 0.000000 13 H 2.490829 2.644134 0.000000 14 H 4.364239 3.989499 5.033741 0.000000 15 C 3.875422 5.044398 3.819080 4.783879 0.000000 16 H 3.504541 4.934911 3.703190 5.383864 1.081849 17 C 4.307070 5.309050 4.629456 4.037759 1.336253 18 H 4.410274 5.468062 5.257278 3.943640 2.192454 19 C 4.678039 5.526979 3.766343 5.211259 1.489536 20 C 5.269470 5.920108 5.069653 3.986496 2.289800 21 O 5.104832 5.903784 3.697907 6.152080 2.439141 22 O 6.136887 6.609399 6.036337 3.930950 3.456205 23 O 5.423238 6.013444 4.584503 4.753453 2.325512 16 17 18 19 20 16 H 0.000000 17 C 2.193014 0.000000 18 H 2.722268 1.081897 0.000000 19 C 2.257330 2.290158 3.355863 0.000000 20 C 3.355468 1.487678 2.255576 2.266122 0.000000 21 O 2.832404 3.456588 4.499501 1.198723 3.408281 22 O 4.499136 2.437329 2.830411 3.407909 1.198486 23 O 3.347334 2.325216 3.347316 1.393881 1.395522 21 22 23 21 O 0.000000 22 O 4.491587 0.000000 23 O 2.275548 2.276781 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1437167 0.6580099 0.5420330 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 768.8692661808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.10D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000026 0.000033 0.000148 Rot= 1.000000 -0.000087 -0.000067 -0.000036 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709993355 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.62D-02 6.19D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.75D-04 2.65D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-07 7.60D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.32D-10 2.55D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.70D-13 6.71D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.16D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 390 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 -0.000532384 0.000096718 0.000190092 2 6 -0.000620669 0.000063677 0.000079748 3 6 -0.000146482 0.000049866 -0.000239565 4 6 0.000261116 -0.000052530 -0.000449776 5 1 -0.000104530 0.000025718 0.000031940 6 1 0.000045538 -0.000040158 -0.000124444 7 6 0.000410552 0.000312471 -0.000661727 8 1 0.000000809 0.000247475 0.000314762 9 1 0.000372546 0.000116744 -0.000180916 10 6 -0.001323313 -0.000055546 0.000975287 11 1 -0.000276526 -0.000121373 0.000466347 12 1 0.000343817 -0.000258165 0.000102370 13 1 0.000024064 -0.000021078 -0.000057151 14 1 -0.000097735 0.000033868 0.000038356 15 6 0.000381077 -0.000115710 -0.000207796 16 1 0.000033771 -0.000013939 -0.000023262 17 6 0.000528696 -0.000113081 -0.000216650 18 1 0.000061420 -0.000011982 -0.000022203 19 6 0.000112029 -0.000045578 -0.000073362 20 6 0.000265346 -0.000042940 -0.000033235 21 8 -0.000074475 -0.000031097 -0.000043393 22 8 0.000249340 -0.000023706 0.000105115 23 8 0.000085993 0.000000348 0.000029462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323313 RMS 0.000297757 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= -0.0000089195 Current lowest Hessian eigenvalue = 0.0000062994 Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000678 at pt 32 Maximum DWI gradient std dev = 0.127241523 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27506 NET REACTION COORDINATE UP TO THIS POINT = 12.09813 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198024 -0.727538 1.490248 2 6 0 -1.930491 -1.422462 0.603161 3 6 0 -1.837344 1.433197 0.537040 4 6 0 -1.088409 0.731422 1.404883 5 1 0 -0.650843 -1.242880 2.275585 6 1 0 -0.380606 1.237050 2.056796 7 6 0 -2.664019 -0.747781 -0.533486 8 1 0 -2.090934 -0.913380 -1.460375 9 1 0 -3.628560 -1.242994 -0.702940 10 6 0 -2.892543 0.768763 -0.317439 11 1 0 -2.971443 1.273189 -1.289096 12 1 0 -3.867405 0.930797 0.172202 13 1 0 -1.757063 2.517379 0.492754 14 1 0 -1.974561 -2.508261 0.657880 15 6 0 0.904565 0.656255 -1.515060 16 1 0 0.466858 1.344987 -2.225316 17 6 0 0.922500 -0.679839 -1.517029 18 1 0 0.499836 -1.377063 -2.228188 19 6 0 1.646173 1.128591 -0.312635 20 6 0 1.661959 -1.137417 -0.310020 21 8 0 1.898008 2.243782 0.047741 22 8 0 1.920870 -2.247743 0.059354 23 8 0 2.069888 0.000380 0.387584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344005 0.000000 3 C 2.446653 2.857942 0.000000 4 C 1.465560 2.447667 1.344077 0.000000 5 H 1.087077 2.113468 3.404660 2.201694 0.000000 6 H 2.201988 3.404144 2.114289 1.087031 2.504186 7 C 2.499010 1.511696 2.566336 2.903078 3.491257 8 H 3.088366 2.131452 3.091990 3.452554 4.017440 9 H 3.314103 2.149779 3.450797 3.846245 4.211698 10 C 2.894486 2.564082 1.511639 2.494532 3.974381 11 H 3.856511 3.454092 2.155587 3.331193 4.941936 12 H 3.407773 3.078179 2.122889 3.046649 4.415355 13 H 3.440495 3.945201 1.088052 2.113935 4.306014 14 H 2.113486 1.088070 3.945696 3.440759 2.443437 15 C 3.920158 4.104323 3.511812 3.536052 4.516082 16 H 4.568655 4.626698 3.598297 3.996706 5.310783 17 C 3.680029 3.631288 4.037433 3.817457 4.144435 18 H 4.139007 3.731633 4.583280 4.490817 4.650380 19 C 3.845134 4.487658 3.598559 3.253544 4.195121 20 C 3.404184 3.717640 4.423878 3.741387 3.470667 21 O 4.527138 5.329843 3.853481 3.612167 4.859706 22 O 3.753129 3.976153 5.282204 4.443155 3.540499 23 O 3.524908 4.251350 4.164344 3.397670 3.537318 6 7 8 9 10 6 H 0.000000 7 C 3.982849 0.000000 8 H 4.463190 1.102258 0.000000 9 H 4.931122 1.097401 1.745465 0.000000 10 C 3.487996 1.548808 2.185975 2.176580 0.000000 11 H 4.231871 2.179398 2.363412 2.665814 1.097628 12 H 3.975330 2.182603 3.036798 2.355480 1.102886 13 H 2.445426 3.540764 3.961855 4.367218 2.236825 14 H 4.304069 2.234724 2.654089 2.487658 3.540173 15 C 3.840201 3.958485 3.382272 4.981557 3.983088 16 H 4.366500 4.128482 3.496807 5.078162 3.906098 17 C 4.259668 3.719556 3.023001 4.657471 4.253471 18 H 5.096062 3.643898 2.741647 4.403182 4.445646 19 C 3.119904 4.706093 4.410548 5.796514 4.552961 20 C 3.925810 4.349235 3.931630 5.306140 4.937314 21 O 3.200296 5.486288 5.306010 6.577543 5.025775 22 O 4.629292 4.860304 4.492735 5.690939 5.692998 23 O 3.212560 4.880368 4.643528 5.933593 5.070818 11 12 13 14 15 11 H 0.000000 12 H 1.747962 0.000000 13 H 2.489521 2.659612 0.000000 14 H 4.368507 3.955485 5.033054 0.000000 15 C 3.931298 5.068918 3.818294 4.798457 0.000000 16 H 3.564207 4.970461 3.702463 5.396375 1.081852 17 C 4.362231 5.328305 4.630496 4.057871 1.336216 18 H 4.467158 5.491892 5.259638 3.966313 2.192427 19 C 4.721945 5.538387 3.762898 5.222864 1.489601 20 C 5.313946 5.923167 5.068698 4.005037 2.289765 21 O 5.142055 5.914338 3.692213 6.160435 2.439163 22 O 6.176569 6.604542 6.035016 3.949744 3.456133 23 O 5.463178 6.013610 4.581692 4.766959 2.325554 16 17 18 19 20 16 H 0.000000 17 C 2.192989 0.000000 18 H 2.722251 1.081903 0.000000 19 C 2.257423 2.290129 3.355851 0.000000 20 C 3.355436 1.487632 2.255511 2.266065 0.000000 21 O 2.832456 3.456541 4.499472 1.198725 3.408257 22 O 4.499063 2.437221 2.830242 3.407854 1.198456 23 O 3.347374 2.325241 3.347339 1.393808 1.395579 21 22 23 21 O 0.000000 22 O 4.491598 0.000000 23 O 2.275497 2.276840 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1448947 0.6562281 0.5408974 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 768.6692218589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.11D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000044 0.000032 0.000163 Rot= 1.000000 -0.000094 -0.000070 -0.000029 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710224873 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.61D-02 6.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.72D-04 2.62D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.00D-07 7.64D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.26D-10 2.45D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.64D-13 6.23D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.15D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 390 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 -0.000498344 0.000087282 0.000151774 2 6 -0.000563242 0.000071562 0.000040468 3 6 -0.000195918 0.000048509 -0.000173477 4 6 0.000205739 -0.000050931 -0.000405523 5 1 -0.000096476 0.000024101 0.000024556 6 1 0.000034477 -0.000040947 -0.000117416 7 6 0.000295711 0.000328618 -0.000561824 8 1 -0.000021224 0.000216594 0.000285355 9 1 0.000324137 0.000113567 -0.000140598 10 6 -0.001234951 -0.000050014 0.000923503 11 1 -0.000240536 -0.000119749 0.000449492 12 1 0.000333242 -0.000224970 0.000060741 13 1 0.000014176 -0.000019895 -0.000048531 14 1 -0.000089958 0.000034061 0.000028459 15 6 0.000412498 -0.000120991 -0.000223963 16 1 0.000038056 -0.000014709 -0.000024410 17 6 0.000557842 -0.000120167 -0.000230052 18 1 0.000065644 -0.000012330 -0.000023534 19 6 0.000118067 -0.000046924 -0.000079695 20 6 0.000280310 -0.000045931 -0.000033427 21 8 -0.000089032 -0.000032766 -0.000046896 22 8 0.000263627 -0.000023867 0.000114285 23 8 0.000086156 -0.000000100 0.000030715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234951 RMS 0.000278422 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 = 0.000000589 at pt 32 Maximum DWI gradient std dev = 0.128738067 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27500 NET REACTION COORDINATE UP TO THIS POINT = 12.37313 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205893 -0.726710 1.491857 2 6 0 -1.938819 -1.421064 0.604306 3 6 0 -1.839851 1.433769 0.535379 4 6 0 -1.085981 0.731038 1.398548 5 1 0 -0.665517 -1.241438 2.282314 6 1 0 -0.368648 1.234543 2.041640 7 6 0 -2.658972 -0.741853 -0.538313 8 1 0 -2.065509 -0.885148 -1.456199 9 1 0 -3.614422 -1.244658 -0.733681 10 6 0 -2.907647 0.766554 -0.301322 11 1 0 -3.018539 1.279814 -1.264975 12 1 0 -3.872148 0.905537 0.215547 13 1 0 -1.754582 2.517257 0.485371 14 1 0 -1.990204 -2.506283 0.662759 15 6 0 0.911376 0.654224 -1.518875 16 1 0 0.474786 1.342206 -2.230548 17 6 0 0.931692 -0.681804 -1.520823 18 1 0 0.512421 -1.379776 -2.233270 19 6 0 1.648134 1.127792 -0.313905 20 6 0 1.666585 -1.138135 -0.310571 21 8 0 1.896896 2.243438 0.047198 22 8 0 1.924185 -2.248074 0.060776 23 8 0 2.070974 0.000387 0.388004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344267 0.000000 3 C 2.446307 2.857379 0.000000 4 C 1.465644 2.447385 1.344326 0.000000 5 H 1.087095 2.114066 3.404053 2.201930 0.000000 6 H 2.202216 3.403471 2.114936 1.087038 2.505302 7 C 2.496649 1.511796 2.560684 2.897436 3.489898 8 H 3.074910 2.132824 3.065074 3.423610 4.007918 9 H 3.319985 2.151505 3.454502 3.852634 4.218090 10 C 2.888129 2.558215 1.511764 2.491844 3.966656 11 H 3.861598 3.457563 2.157378 3.336209 4.947392 12 H 3.376701 3.049913 2.124041 3.031941 4.377615 13 H 3.440551 3.944421 1.087988 2.114592 4.306142 14 H 2.114102 1.088007 3.944977 3.440821 2.444911 15 C 3.931198 4.115621 3.520923 3.536480 4.530913 16 H 4.578362 4.636545 3.607809 3.997481 5.323668 17 C 3.694256 3.647261 4.047847 3.819666 4.162706 18 H 4.153995 3.749950 4.595067 4.494499 4.668745 19 C 3.852976 4.495110 3.602908 3.250429 4.207920 20 C 3.416013 3.730414 4.430058 3.740522 3.488900 21 O 4.531679 5.334009 3.854499 3.607084 4.868887 22 O 3.762969 3.987753 5.286699 4.441378 3.557402 23 O 3.533415 4.259783 4.167836 3.394320 3.552313 6 7 8 9 10 6 H 0.000000 7 C 3.975913 0.000000 8 H 4.428014 1.102383 0.000000 9 H 4.938005 1.097208 1.746543 0.000000 10 C 3.486402 1.547028 2.184275 2.175187 0.000000 11 H 4.237649 2.178179 2.373160 2.647698 1.097433 12 H 3.964514 2.180366 3.043884 2.364486 1.103056 13 H 2.447068 3.533786 3.929723 4.370022 2.239063 14 H 4.304015 2.236747 2.669033 2.485926 3.533075 15 C 3.827858 3.957009 3.351931 4.970426 4.009986 16 H 4.355980 4.126428 3.466096 5.064988 3.936260 17 C 4.249048 3.723144 3.004786 4.647962 4.280823 18 H 5.087809 3.652063 2.737557 4.392933 4.476162 19 C 3.102804 4.700755 4.375832 5.787852 4.570098 20 C 3.912118 4.349638 3.912159 5.299000 4.954949 21 O 3.182508 5.478204 5.267723 6.568958 5.038481 22 O 4.616224 4.861372 4.480674 5.684556 5.706636 23 O 3.195216 4.876616 4.614732 5.927230 5.084177 11 12 13 14 15 11 H 0.000000 12 H 1.749479 0.000000 13 H 2.488486 2.674795 0.000000 14 H 4.371288 3.922019 5.032190 0.000000 15 C 3.987488 5.094456 3.820370 4.813264 0.000000 16 H 3.624851 5.006985 3.705003 5.409092 1.081854 17 C 4.417887 5.348973 4.634099 4.078509 1.336184 18 H 4.525339 5.517591 5.264711 3.989879 2.192415 19 C 4.765027 5.550066 3.761374 5.234299 1.489642 20 C 5.357961 5.927137 5.069497 4.023842 2.289736 21 O 5.178018 5.924541 3.687854 6.168332 2.439146 22 O 6.215636 6.600507 6.035064 3.968816 3.456070 23 O 5.502038 6.014128 4.580284 4.780383 2.325588 16 17 18 19 20 16 H 0.000000 17 C 2.192964 0.000000 18 H 2.722244 1.081912 0.000000 19 C 2.257485 2.290105 3.355847 0.000000 20 C 3.355412 1.487621 2.255495 2.266005 0.000000 21 O 2.832445 3.456494 4.499443 1.198725 3.408237 22 O 4.499004 2.437150 2.830135 3.407795 1.198424 23 O 3.347404 2.325290 3.347390 1.393741 1.395626 21 22 23 21 O 0.000000 22 O 4.491615 0.000000 23 O 2.275462 2.276885 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1460970 0.6541062 0.5395378 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 768.4019523755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000073 0.000035 0.000172 Rot= 1.000000 -0.000099 -0.000075 -0.000023 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710430192 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-02 6.12D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.68D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.91D-07 7.63D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.21D-10 2.31D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.59D-13 5.78D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.10D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 390 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 -0.000428278 0.000073220 0.000098284 2 6 -0.000487940 0.000074858 0.000007562 3 6 -0.000243866 0.000043791 -0.000095633 4 6 0.000134119 -0.000043346 -0.000339383 5 1 -0.000080039 0.000019971 0.000015268 6 1 0.000020015 -0.000039330 -0.000105078 7 6 0.000134815 0.000311554 -0.000436114 8 1 -0.000042504 0.000186559 0.000253075 9 1 0.000262656 0.000105504 -0.000097213 10 6 -0.001103050 -0.000024814 0.000817570 11 1 -0.000193925 -0.000120822 0.000414134 12 1 0.000305552 -0.000177927 0.000019306 13 1 0.000002568 -0.000017287 -0.000036597 14 1 -0.000076909 0.000031592 0.000017962 15 6 0.000435924 -0.000123193 -0.000234881 16 1 0.000044218 -0.000014550 -0.000025969 17 6 0.000570633 -0.000123257 -0.000233516 18 1 0.000068068 -0.000011651 -0.000023330 19 6 0.000123249 -0.000045839 -0.000082811 20 6 0.000288834 -0.000047529 -0.000032627 21 8 -0.000097135 -0.000034532 -0.000048054 22 8 0.000277169 -0.000022198 0.000117223 23 8 0.000085825 -0.000000776 0.000030820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103050 RMS 0.000249471 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 = 0.000000460 at pt 13 Maximum DWI gradient std dev = 0.134116757 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27487 NET REACTION COORDINATE UP TO THIS POINT = 12.64800 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213529 -0.725955 1.492734 2 6 0 -1.947335 -1.419487 0.604927 3 6 0 -1.843881 1.434492 0.534811 4 6 0 -1.084455 0.730638 1.392526 5 1 0 -0.678831 -1.240255 2.287335 6 1 0 -0.357930 1.231948 2.026959 7 6 0 -2.656424 -0.735561 -0.541922 8 1 0 -2.045659 -0.857724 -1.451587 9 1 0 -3.603229 -1.244916 -0.759979 10 6 0 -2.923252 0.764778 -0.285054 11 1 0 -3.063609 1.285976 -1.240330 12 1 0 -3.877187 0.882353 0.256391 13 1 0 -1.754334 2.517326 0.479735 14 1 0 -2.005445 -2.504141 0.666334 15 6 0 0.919839 0.651832 -1.523559 16 1 0 0.484969 1.338958 -2.237113 17 6 0 0.942624 -0.684130 -1.525292 18 1 0 0.527441 -1.382970 -2.239302 19 6 0 1.650555 1.126852 -0.315457 20 6 0 1.672112 -1.138984 -0.311177 21 8 0 1.895532 2.243035 0.046567 22 8 0 1.928281 -2.248452 0.062458 23 8 0 2.072243 0.000386 0.388534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344493 0.000000 3 C 2.445913 2.856714 0.000000 4 C 1.465730 2.447021 1.344549 0.000000 5 H 1.087105 2.114646 3.403374 2.202188 0.000000 6 H 2.202460 3.402719 2.115557 1.087040 2.506504 7 C 2.494367 1.511894 2.555134 2.891870 3.488594 8 H 3.062487 2.134126 3.039859 3.396437 3.999261 9 H 3.324861 2.153004 3.457023 3.857500 4.223535 10 C 2.882008 2.552546 1.511866 2.489300 3.959138 11 H 3.865269 3.459851 2.158916 3.340267 4.951104 12 H 3.348175 3.023950 2.125255 3.018803 4.342774 13 H 3.440568 3.943529 1.087926 2.115226 4.306221 14 H 2.114714 1.087943 3.944138 3.440839 2.446417 15 C 3.943041 4.128135 3.533778 3.539343 4.545178 16 H 4.589175 4.647829 3.621634 4.000928 5.336423 17 C 3.709343 3.664757 4.061673 3.824170 4.180253 18 H 4.170221 3.770343 4.610527 4.500636 4.686780 19 C 3.860755 4.502862 3.609527 3.248765 4.219451 20 C 3.428062 3.744105 4.438545 3.741223 3.505631 21 O 4.535699 5.337927 3.856856 3.602676 4.876648 22 O 3.772885 4.000232 5.293052 4.440792 3.572614 23 O 3.541627 4.268474 4.173018 3.392051 3.565535 6 7 8 9 10 6 H 0.000000 7 C 3.969045 0.000000 8 H 4.394933 1.102474 0.000000 9 H 4.943060 1.097010 1.747645 0.000000 10 C 3.484901 1.545378 2.182540 2.174118 0.000000 11 H 4.242499 2.177196 2.382499 2.631984 1.097223 12 H 3.955034 2.178350 3.049517 2.373465 1.103167 13 H 2.448682 3.526871 3.899466 4.371472 2.241138 14 H 4.303948 2.238645 2.682889 2.484538 3.526094 15 C 3.817775 3.959561 3.328380 4.963753 4.039306 16 H 4.347901 4.128639 3.441881 5.056846 3.969407 17 C 4.240434 3.731328 2.994228 4.643809 4.310745 18 H 5.081601 3.665683 2.741755 4.389748 4.509899 19 C 3.087389 4.697865 4.346415 5.781447 4.588217 20 C 3.899906 4.353414 3.898905 5.295456 4.974169 21 O 3.165809 5.471623 5.233752 6.561455 5.051327 22 O 4.604260 4.865556 4.474221 5.681645 5.721686 23 O 3.179139 4.875208 4.591242 5.922908 5.098332 11 12 13 14 15 11 H 0.000000 12 H 1.750712 0.000000 13 H 2.487780 2.688778 0.000000 14 H 4.372649 3.890991 5.031203 0.000000 15 C 4.043540 5.121798 3.826807 4.828362 0.000000 16 H 3.686298 5.045241 3.712720 5.422323 1.081857 17 C 4.473525 5.372042 4.641447 4.099606 1.336157 18 H 4.584415 5.546252 5.273705 4.014381 2.192415 19 C 4.806668 5.562618 3.762846 5.245413 1.489664 20 C 5.401001 5.933182 5.072935 4.042722 2.289718 21 O 5.212020 5.934625 3.685701 6.175550 2.439098 22 O 6.253671 6.598713 6.037252 3.988013 3.456016 23 O 5.539216 6.015899 4.581047 4.793471 2.325621 16 17 18 19 20 16 H 0.000000 17 C 2.192949 0.000000 18 H 2.722260 1.081927 0.000000 19 C 2.257508 2.290092 3.355857 0.000000 20 C 3.355404 1.487656 2.255542 2.265943 0.000000 21 O 2.832356 3.456453 4.499421 1.198724 3.408218 22 O 4.498965 2.437124 2.830108 3.407731 1.198392 23 O 3.347423 2.325366 3.347478 1.393683 1.395659 21 22 23 21 O 0.000000 22 O 4.491635 0.000000 23 O 2.275444 2.276911 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1472735 0.6515134 0.5378584 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 768.0320708717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000110 0.000046 0.000169 Rot= 1.000000 -0.000099 -0.000079 -0.000016 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710604180 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.59D-02 6.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.66D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.83D-07 7.58D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.15D-10 2.16D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-13 5.53D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.04D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 390 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 -0.000335116 0.000054574 0.000036810 2 6 -0.000408060 0.000073233 -0.000014396 3 6 -0.000284392 0.000039162 -0.000010996 4 6 0.000057204 -0.000029292 -0.000264881 5 1 -0.000057267 0.000013152 0.000006549 6 1 0.000005530 -0.000034504 -0.000088686 7 6 -0.000027645 0.000275428 -0.000297674 8 1 -0.000060479 0.000151743 0.000210214 9 1 0.000191873 0.000090118 -0.000058593 10 6 -0.000945730 0.000008396 0.000684474 11 1 -0.000141393 -0.000110090 0.000350659 12 1 0.000255517 -0.000129177 -0.000008234 13 1 -0.000009235 -0.000012083 -0.000022241 14 1 -0.000061264 0.000026164 0.000009007 15 6 0.000451940 -0.000121835 -0.000241175 16 1 0.000048291 -0.000014532 -0.000026489 17 6 0.000564797 -0.000122672 -0.000225133 18 1 0.000068341 -0.000009996 -0.000021215 19 6 0.000127909 -0.000042095 -0.000083814 20 6 0.000287540 -0.000047662 -0.000029848 21 8 -0.000097429 -0.000037310 -0.000048580 22 8 0.000287279 -0.000019219 0.000113778 23 8 0.000081788 -0.000001502 0.000030463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945730 RMS 0.000216899 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 = 0.000000414 at pt 13 Maximum DWI gradient std dev = 0.136948291 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27461 NET REACTION COORDINATE UP TO THIS POINT = 12.92261 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220415 -0.725359 1.492526 2 6 0 -1.955932 -1.417776 0.605001 3 6 0 -1.849856 1.435450 0.535784 4 6 0 -1.084174 0.730301 1.387134 5 1 0 -0.689472 -1.239559 2.289713 6 1 0 -0.349254 1.229521 2.013485 7 6 0 -2.657245 -0.729139 -0.543929 8 1 0 -2.033062 -0.832287 -1.446885 9 1 0 -3.596485 -1.243847 -0.780342 10 6 0 -2.939304 0.763780 -0.269132 11 1 0 -3.105007 1.291776 -1.216331 12 1 0 -3.883284 0.862839 0.293141 13 1 0 -1.757239 2.517773 0.476955 14 1 0 -2.019649 -2.501948 0.668306 15 6 0 0.930277 0.649016 -1.529267 16 1 0 0.497871 1.335144 -2.245283 17 6 0 0.955456 -0.686879 -1.530425 18 1 0 0.545079 -1.386727 -2.246253 19 6 0 1.653565 1.125756 -0.317359 20 6 0 1.678649 -1.139978 -0.311797 21 8 0 1.893969 2.242559 0.045798 22 8 0 1.933362 -2.248876 0.064413 23 8 0 2.073701 0.000378 0.389211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344666 0.000000 3 C 2.445536 2.856036 0.000000 4 C 1.465816 2.446616 1.344731 0.000000 5 H 1.087110 2.115168 3.402709 2.202450 0.000000 6 H 2.202698 3.401974 2.116084 1.087034 2.507670 7 C 2.492316 1.511986 2.550118 2.886784 3.487432 8 H 3.051551 2.135178 3.017809 3.372497 3.991650 9 H 3.328734 2.154262 3.458545 3.860949 4.227999 10 C 2.876725 2.547610 1.511928 2.487136 3.952568 11 H 3.867613 3.461112 2.160082 3.343210 4.953262 12 H 3.324420 3.002191 2.126403 3.008223 4.313561 13 H 3.440562 3.942642 1.087870 2.115774 4.306247 14 H 2.115273 1.087886 3.943285 3.440823 2.447847 15 C 3.955454 4.142092 3.551345 3.545422 4.557950 16 H 4.601021 4.660883 3.640908 4.007887 5.348370 17 C 3.724799 3.683806 4.079616 3.831532 4.195795 18 H 4.187224 3.792844 4.630348 4.509742 4.703271 19 C 3.868083 4.510961 3.619077 3.249137 4.228636 20 C 3.439777 3.758705 4.449895 3.743996 3.519342 21 O 4.538827 5.341582 3.861053 3.599367 4.882056 22 O 3.782449 4.013672 5.301810 4.441915 3.584681 23 O 3.548971 4.277343 4.180336 3.391285 3.575538 6 7 8 9 10 6 H 0.000000 7 C 3.962769 0.000000 8 H 4.365824 1.102531 0.000000 9 H 4.946467 1.096809 1.748701 0.000000 10 C 3.483620 1.543981 2.180781 2.173428 0.000000 11 H 4.246147 2.176400 2.390369 2.619356 1.097007 12 H 3.947583 2.176753 3.053599 2.381753 1.103205 13 H 2.450090 3.520604 3.873001 4.371889 2.242858 14 H 4.303904 2.240288 2.694806 2.483508 3.519877 15 C 3.811204 3.967431 3.313973 4.963406 4.071212 16 H 4.343487 4.136499 3.426487 5.055788 4.005721 17 C 4.234873 3.745205 2.993219 4.646827 4.343319 18 H 5.078381 3.685811 2.755576 4.395664 4.546934 19 C 3.074879 4.698409 4.324462 5.778615 4.607363 20 C 3.890225 4.361496 3.893571 5.296920 4.995158 21 O 3.151204 5.467386 5.206184 6.556114 5.064237 22 O 4.594395 4.873741 4.474737 5.683565 5.738486 23 O 3.165402 4.876965 4.574940 5.921736 5.113356 11 12 13 14 15 11 H 0.000000 12 H 1.751630 0.000000 13 H 2.487321 2.700493 0.000000 14 H 4.372894 3.864670 5.030216 0.000000 15 C 4.098120 5.151433 3.839260 4.843548 0.000000 16 H 3.747179 5.085389 3.727561 5.436007 1.081862 17 C 4.527813 5.398187 4.653824 4.120696 1.336132 18 H 4.643085 5.578482 5.287877 4.039331 2.192417 19 C 4.845587 5.576605 3.768584 5.255879 1.489681 20 C 5.441964 5.942417 5.080020 4.061154 2.289715 21 O 5.242778 5.944868 3.686863 6.181769 2.439040 22 O 6.289808 6.600641 6.042489 4.006872 3.455977 23 O 5.573553 6.019862 4.584875 4.805730 2.325663 16 17 18 19 20 16 H 0.000000 17 C 2.192939 0.000000 18 H 2.722280 1.081945 0.000000 19 C 2.257513 2.290094 3.355882 0.000000 20 C 3.355419 1.487737 2.255657 2.265880 0.000000 21 O 2.832234 3.456428 4.499413 1.198719 3.408196 22 O 4.498948 2.437139 2.830161 3.407665 1.198360 23 O 3.347447 2.325467 3.347599 1.393640 1.395668 21 22 23 21 O 0.000000 22 O 4.491647 0.000000 23 O 2.275437 2.276913 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1483441 0.6483608 0.5357884 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 767.5276061572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000163 0.000060 0.000154 Rot= 1.000000 -0.000093 -0.000081 -0.000009 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710748069 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.41D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 4.58D-02 5.99D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.64D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.76D-07 7.51D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.10D-10 2.12D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.51D-13 5.33D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.95D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 389 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 -0.000240691 0.000033317 -0.000021752 2 6 -0.000330637 0.000068366 -0.000027934 3 6 -0.000306386 0.000036095 0.000069463 4 6 -0.000014401 -0.000010056 -0.000193656 5 1 -0.000033442 0.000005091 -0.000000339 6 1 -0.000005261 -0.000026462 -0.000069442 7 6 -0.000156521 0.000235737 -0.000162691 8 1 -0.000064082 0.000111415 0.000151935 9 1 0.000115500 0.000066486 -0.000030803 10 6 -0.000777841 0.000036243 0.000551744 11 1 -0.000096239 -0.000083277 0.000264651 12 1 0.000184772 -0.000086349 -0.000014111 13 1 -0.000018687 -0.000004559 -0.000007216 14 1 -0.000045480 0.000018568 0.000002193 15 6 0.000453103 -0.000116833 -0.000238338 16 1 0.000048992 -0.000015091 -0.000025401 17 6 0.000539774 -0.000119587 -0.000206081 18 1 0.000066486 -0.000007904 -0.000017388 19 6 0.000129908 -0.000036012 -0.000082872 20 6 0.000276172 -0.000046403 -0.000025182 21 8 -0.000089442 -0.000041274 -0.000051793 22 8 0.000290542 -0.000015618 0.000106393 23 8 0.000073862 -0.000001892 0.000028621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777841 RMS 0.000185565 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 = 0.000000289 at pt 11 Maximum DWI gradient std dev = 0.126632020 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27431 NET REACTION COORDINATE UP TO THIS POINT = 13.19692 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226101 -0.724991 1.491034 2 6 0 -1.964271 -1.416007 0.604451 3 6 0 -1.857821 1.436711 0.538562 4 6 0 -1.085352 0.730118 1.382755 5 1 0 -0.696476 -1.239546 2.288877 6 1 0 -0.343328 1.227527 2.002110 7 6 0 -2.661699 -0.722901 -0.544258 8 1 0 -2.028575 -0.810200 -1.442717 9 1 0 -3.595080 -1.241672 -0.793827 10 6 0 -2.955413 0.763790 -0.254195 11 1 0 -3.141189 1.297420 -1.194269 12 1 0 -3.890875 0.848044 0.324453 13 1 0 -1.763707 2.518759 0.477850 14 1 0 -2.031972 -2.499854 0.668385 15 6 0 0.942477 0.645791 -1.535868 16 1 0 0.513172 1.330750 -2.254878 17 6 0 0.969835 -0.690037 -1.535992 18 1 0 0.564824 -1.391035 -2.253778 19 6 0 1.657144 1.124521 -0.319612 20 6 0 1.686058 -1.141102 -0.312359 21 8 0 1.892357 2.242009 0.044797 22 8 0 1.939424 -2.249335 0.066616 23 8 0 2.075306 0.000371 0.390036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344778 0.000000 3 C 2.445246 2.855463 0.000000 4 C 1.465904 2.446243 1.344858 0.000000 5 H 1.087117 2.115593 3.402158 2.202693 0.000000 6 H 2.202910 3.401349 2.116464 1.087022 2.508664 7 C 2.490654 1.512063 2.546103 2.882622 3.486499 8 H 3.042716 2.135892 3.000538 3.353438 3.985426 9 H 3.331607 2.155252 3.459344 3.863185 4.231427 10 C 2.872771 2.543846 1.511951 2.485532 3.947578 11 H 3.868922 3.461678 2.160818 3.345048 4.954303 12 H 3.307019 2.985989 2.127365 3.000811 4.291990 13 H 3.440563 3.941907 1.087829 2.116189 4.306234 14 H 2.115731 1.087840 3.942553 3.440804 2.449065 15 C 3.967859 4.157061 3.573581 3.554936 4.568297 16 H 4.613349 4.675271 3.665534 4.018509 5.358673 17 C 3.739818 3.703715 4.101520 3.841838 4.208108 18 H 4.204122 3.816598 4.654301 4.521808 4.716942 19 C 3.874562 4.519161 3.631652 3.251906 4.234684 20 C 3.450513 3.773727 4.464108 3.749079 3.528822 21 O 4.540866 5.344892 3.867317 3.597596 4.884585 22 O 3.791192 4.027721 5.313072 4.445068 3.592504 23 O 3.554945 4.286057 4.189824 3.392313 3.581308 6 7 8 9 10 6 H 0.000000 7 C 3.957651 0.000000 8 H 4.342721 1.102586 0.000000 9 H 4.948545 1.096635 1.749619 0.000000 10 C 3.482665 1.542937 2.179234 2.173074 0.000000 11 H 4.248500 2.175803 2.396184 2.610241 1.096819 12 H 3.942541 2.175638 3.056277 2.388505 1.103187 13 H 2.451148 3.515601 3.852363 4.371719 2.244097 14 H 4.303917 2.241567 2.704015 2.482819 3.515007 15 C 3.809068 3.980790 3.309945 4.970167 4.104895 16 H 4.343523 4.150121 3.421074 5.062584 4.044164 17 C 4.233156 3.764658 3.002266 4.657634 4.377692 18 H 5.078798 3.712050 2.778652 4.411187 4.586248 19 C 3.066413 4.702747 4.311500 5.780104 4.627104 20 C 3.884015 4.373975 3.896883 5.303993 5.017495 21 O 3.139830 5.465995 5.186751 6.553723 5.076948 22 O 4.587555 4.886051 4.482657 5.690912 5.756846 23 O 3.155073 4.882135 4.567039 5.924312 5.128936 11 12 13 14 15 11 H 0.000000 12 H 1.752280 0.000000 13 H 2.486987 2.709181 0.000000 14 H 4.372543 3.844767 5.029388 0.000000 15 C 4.149414 5.182952 3.858303 4.858103 0.000000 16 H 3.805307 5.126557 3.750113 5.449472 1.081871 17 C 4.579004 5.427103 4.671636 4.140719 1.336108 18 H 4.699456 5.613734 5.307573 4.063480 2.192413 19 C 4.880462 5.592117 3.779162 5.265150 1.489701 20 C 5.479641 5.955201 5.091158 4.078211 2.289732 21 O 5.269166 5.955428 3.692009 6.186637 2.438993 22 O 6.323126 6.607013 6.051199 4.024533 3.455953 23 O 5.603943 6.026456 4.592169 4.816465 2.325720 16 17 18 19 20 16 H 0.000000 17 C 2.192924 0.000000 18 H 2.722275 1.081965 0.000000 19 C 2.257533 2.290108 3.355917 0.000000 20 C 3.355457 1.487855 2.255823 2.265820 0.000000 21 O 2.832146 3.456419 4.499422 1.198707 3.408161 22 O 4.498948 2.437184 2.830271 3.407603 1.198330 23 O 3.347497 2.325578 3.347733 1.393619 1.395648 21 22 23 21 O 0.000000 22 O 4.491643 0.000000 23 O 2.275435 2.276892 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1492329 0.6447003 0.5333528 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 766.8857087177 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.13D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000223 0.000073 0.000130 Rot= 1.000000 -0.000084 -0.000081 -0.000005 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710868144 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.42D-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= 4.58D-02 5.88D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.64D-04 2.47D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.71D-07 7.46D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.05D-10 2.10D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.47D-13 5.36D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.89D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 390 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 -0.000165517 0.000014520 -0.000065703 2 6 -0.000262678 0.000062492 -0.000037856 3 6 -0.000305133 0.000033637 0.000129526 4 6 -0.000069972 0.000008517 -0.000135279 5 1 -0.000015425 -0.000000821 -0.000006321 6 1 -0.000009986 -0.000016948 -0.000049869 7 6 -0.000231323 0.000201003 -0.000056166 8 1 -0.000053499 0.000075043 0.000091584 9 1 0.000049631 0.000041190 -0.000015481 10 6 -0.000622824 0.000050164 0.000442346 11 1 -0.000067821 -0.000050979 0.000178702 12 1 0.000109825 -0.000053438 -0.000003295 13 1 -0.000023845 0.000001906 0.000005537 14 1 -0.000032015 0.000011036 -0.000002866 15 6 0.000434018 -0.000109229 -0.000223611 16 1 0.000047544 -0.000015662 -0.000022746 17 6 0.000498441 -0.000114770 -0.000180130 18 1 0.000062717 -0.000006088 -0.000012810 19 6 0.000127031 -0.000029515 -0.000080190 20 6 0.000256843 -0.000043814 -0.000019360 21 8 -0.000075197 -0.000044573 -0.000059215 22 8 0.000284777 -0.000012145 0.000098537 23 8 0.000064409 -0.000001526 0.000024667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622824 RMS 0.000159440 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 = 0.000000140 at pt 9 Maximum DWI gradient std dev = 0.098098416 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27434 NET REACTION COORDINATE UP TO THIS POINT = 13.47126 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230551 -0.724846 1.488400 2 6 0 -1.972020 -1.414246 0.603224 3 6 0 -1.867330 1.438249 0.542950 4 6 0 -1.087874 0.730127 1.379528 5 1 0 -0.700040 -1.240217 2.285145 6 1 0 -0.340161 1.226061 1.993177 7 6 0 -2.669014 -0.717011 -0.543329 8 1 0 -2.030882 -0.791642 -1.439503 9 1 0 -3.598273 -1.238779 -0.801376 10 6 0 -2.971195 0.764703 -0.240512 11 1 0 -3.172194 1.303057 -1.174591 12 1 0 -3.899817 0.837532 0.350531 13 1 0 -1.773193 2.520269 0.482220 14 1 0 -2.041988 -2.497955 0.666563 15 6 0 0.955721 0.642255 -1.542959 16 1 0 0.529909 1.325892 -2.265313 17 6 0 0.985001 -0.693508 -1.541620 18 1 0 0.585637 -1.395779 -2.261351 19 6 0 1.661120 1.123194 -0.322142 20 6 0 1.693984 -1.142310 -0.312785 21 8 0 1.890883 2.241407 0.043455 22 8 0 1.946222 -2.249800 0.069021 23 8 0 2.076997 0.000384 0.390958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344836 0.000000 3 C 2.445065 2.855052 0.000000 4 C 1.465999 2.445955 1.344936 0.000000 5 H 1.087131 2.115911 3.401763 2.202910 0.000000 6 H 2.203096 3.400905 2.116702 1.087010 2.509439 7 C 2.489409 1.512125 2.543196 2.879512 3.485810 8 H 3.036051 2.136313 2.988191 3.339458 3.980624 9 H 3.333662 2.156012 3.459748 3.864587 4.233954 10 C 2.870145 2.541272 1.511951 2.484477 3.944210 11 H 3.869610 3.461904 2.161225 3.346066 4.954751 12 H 3.295565 2.975023 2.128118 2.996230 4.277656 13 H 3.440585 3.941394 1.087804 2.116468 4.306211 14 H 2.116072 1.087811 3.942016 3.440809 2.450008 15 C 3.979684 4.172165 3.599200 3.567202 4.575983 16 H 4.625485 4.690044 3.694012 4.032000 5.366970 17 C 3.753754 3.723411 4.126210 3.854432 4.216916 18 H 4.220109 3.840278 4.681118 4.536090 4.727345 19 C 3.880087 4.527097 3.646588 3.256862 4.237775 20 C 3.459978 3.788483 4.480460 3.756151 3.534145 21 O 4.542012 5.347819 3.875400 3.597507 4.884646 22 O 3.798949 4.041799 5.326302 4.450071 3.596272 23 O 3.559525 4.294272 4.200985 3.395027 3.583151 6 7 8 9 10 6 H 0.000000 7 C 3.953852 0.000000 8 H 4.325847 1.102683 0.000000 9 H 4.949773 1.096518 1.750386 0.000000 10 C 3.482034 1.542235 2.178068 2.172956 0.000000 11 H 4.249834 2.175398 2.400111 2.604182 1.096690 12 H 3.939592 2.174963 3.057997 2.393510 1.103165 13 H 2.451846 3.512012 3.837731 4.371382 2.244897 14 H 4.304000 2.242490 2.710561 2.482416 3.511574 15 C 3.811088 3.998196 3.314598 4.982679 4.139086 16 H 4.347612 4.167949 3.423969 5.075681 4.083195 17 C 4.235043 3.788002 3.019206 4.674578 4.412567 18 H 5.082534 3.742336 2.808307 4.434104 4.626287 19 C 3.062092 4.710131 4.306503 5.785308 4.646883 20 C 3.881287 4.389736 3.907312 5.315638 5.040419 21 O 3.132076 5.467103 5.174823 6.554103 5.089312 22 O 4.583834 4.901512 4.496579 5.702734 5.776161 23 O 3.148340 4.890007 4.566461 5.930082 5.144627 11 12 13 14 15 11 H 0.000000 12 H 1.752753 0.000000 13 H 2.486731 2.715046 0.000000 14 H 4.372059 3.831041 5.028798 0.000000 15 C 4.196669 5.215331 3.882687 4.871259 0.000000 16 H 3.859503 5.167553 3.778856 5.461901 1.081883 17 C 4.626364 5.457633 4.693818 4.158697 1.336085 18 H 4.752478 5.650566 5.331669 4.085570 2.192403 19 C 4.911205 5.608752 3.793853 5.272880 1.489725 20 C 5.513820 5.970793 5.105667 4.093212 2.289767 21 O 5.291397 5.966353 3.700775 6.190097 2.438960 22 O 6.353545 6.617177 6.062866 4.040354 3.455945 23 O 5.630445 6.035293 4.602404 4.825318 2.325789 16 17 18 19 20 16 H 0.000000 17 C 2.192902 0.000000 18 H 2.722244 1.081983 0.000000 19 C 2.257573 2.290124 3.355952 0.000000 20 C 3.355512 1.487991 2.256012 2.265761 0.000000 21 O 2.832107 3.456417 4.499436 1.198689 3.408111 22 O 4.498959 2.437243 2.830402 3.407547 1.198304 23 O 3.347571 2.325683 3.347860 1.393617 1.395601 21 22 23 21 O 0.000000 22 O 4.491621 0.000000 23 O 2.275430 2.276856 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1499387 0.6407201 0.5306759 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 766.1432214946 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.13D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000274 0.000080 0.000108 Rot= 1.000000 -0.000074 -0.000077 -0.000004 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710971419 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.43D-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= 4.57D-02 5.71D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.64D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-07 7.42D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.01D-10 2.07D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.43D-13 5.36D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.86D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 390 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 -0.000115618 0.000002888 -0.000089764 2 6 -0.000208396 0.000056352 -0.000048306 3 6 -0.000289046 0.000031290 0.000161967 4 6 -0.000103578 0.000020132 -0.000093167 5 1 -0.000006213 -0.000002479 -0.000012238 6 1 -0.000010566 -0.000009270 -0.000034034 7 6 -0.000255130 0.000172377 0.000003458 8 1 -0.000041827 0.000051129 0.000050338 9 1 0.000010515 0.000023744 -0.000007826 10 6 -0.000504141 0.000052776 0.000362438 11 1 -0.000052993 -0.000027038 0.000117422 12 1 0.000055589 -0.000032755 0.000008160 13 1 -0.000025407 0.000004108 0.000013900 14 1 -0.000022333 0.000006347 -0.000006783 15 6 0.000398438 -0.000101162 -0.000200599 16 1 0.000044887 -0.000015941 -0.000019256 17 6 0.000447474 -0.000108450 -0.000151955 18 1 0.000057378 -0.000004929 -0.000008616 19 6 0.000119605 -0.000024628 -0.000076314 20 6 0.000233166 -0.000040227 -0.000012940 21 8 -0.000058442 -0.000044825 -0.000068435 22 8 0.000270423 -0.000009114 0.000092682 23 8 0.000056216 -0.000000324 0.000019871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504141 RMS 0.000139302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 9 Maximum DWI gradient std dev = 0.066259891 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27470 NET REACTION COORDINATE UP TO THIS POINT = 13.74596 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014664 -0.698931 1.449218 2 6 0 -1.376985 -1.360696 0.271964 3 6 0 -1.376780 1.360471 0.272947 4 6 0 -1.014469 0.697898 1.449694 5 1 0 -0.521044 -1.242632 2.250331 6 1 0 -0.520647 1.240883 2.251165 7 6 0 -2.477474 -0.778696 -0.593784 8 1 0 -2.410717 -1.173857 -1.612912 9 1 0 -3.432683 -1.143454 -0.193777 10 6 0 -2.477681 0.779239 -0.592789 11 1 0 -2.411859 1.175678 -1.611482 12 1 0 -3.432666 1.143251 -0.191552 13 1 0 -1.229903 2.436418 0.212739 14 1 0 -1.230473 -2.436669 0.211284 15 6 0 0.286647 0.701362 -1.055247 16 1 0 -0.068657 1.339066 -1.854609 17 6 0 0.286765 -0.701436 -1.055225 18 1 0 -0.068040 -1.339051 -1.854876 19 6 0 1.425666 1.142612 -0.218517 20 6 0 1.425859 -1.142407 -0.218383 21 8 0 1.856564 2.242413 0.002481 22 8 0 1.856883 -2.242124 0.002785 23 8 0 1.988616 0.000173 0.363219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398261 0.000000 3 C 2.399142 2.721167 0.000000 4 C 1.396830 2.399224 1.398215 0.000000 5 H 1.086763 2.158821 3.379124 2.156420 0.000000 6 H 2.156398 3.379166 2.158845 1.086761 2.483516 7 C 2.513967 1.516351 2.557105 2.914878 3.483080 8 H 3.398699 2.157839 3.323900 3.851302 4.301191 9 H 2.957000 2.118962 3.273257 3.455334 3.802781 10 C 2.914652 2.557079 1.516349 2.513830 3.999966 11 H 3.851519 3.324384 2.157918 3.398789 4.933255 12 H 3.454344 3.272678 2.118870 2.956299 4.486956 13 H 3.377221 3.800423 1.087593 2.144509 4.264936 14 H 2.144478 1.087596 3.800458 3.377251 2.467129 15 C 3.150647 2.963316 2.228344 2.822701 3.918969 16 H 3.995452 3.677329 2.497627 3.496294 4.870355 17 C 2.822403 2.228030 2.963594 3.150550 3.445598 18 H 3.496125 2.497450 3.678023 3.995632 4.131251 19 C 3.482504 3.789720 2.853543 2.989140 3.946426 20 C 2.988933 2.853774 3.789538 3.482012 3.145636 21 O 4.357580 4.848799 3.362364 3.566901 4.780313 22 O 3.566427 3.362630 4.848532 4.356827 3.421255 23 O 3.269225 3.631468 3.631041 3.268910 3.377003 6 7 8 9 10 6 H 0.000000 7 C 4.000201 0.000000 8 H 4.932994 1.095095 0.000000 9 H 4.488069 1.097942 1.749080 0.000000 10 C 3.482984 1.557935 2.204477 2.183572 0.000000 11 H 4.301277 2.204448 2.349535 2.903505 1.095094 12 H 3.802138 2.183589 2.904072 2.286707 1.097949 13 H 2.467292 3.541732 4.214429 4.222911 2.225325 14 H 4.264898 2.225314 2.513039 2.585770 3.541769 15 C 3.446036 3.169208 3.332147 4.240152 2.803827 16 H 4.131745 3.446301 3.443609 4.498659 2.776508 17 C 3.918767 2.803553 2.794745 3.843405 3.169923 18 H 4.870368 2.776639 2.360926 3.757436 3.447664 19 C 3.145969 4.366549 4.693421 5.369382 3.938051 20 C 3.945584 3.938175 4.082281 4.858604 4.366982 21 O 3.422101 5.316626 5.700007 6.283212 4.613124 22 O 4.779038 4.613477 4.686586 5.406036 5.317123 23 O 3.376404 4.633406 4.963625 5.568537 4.633434 11 12 13 14 15 11 H 0.000000 12 H 1.749086 0.000000 13 H 2.512821 2.586097 0.000000 14 H 4.215115 4.222293 4.873087 0.000000 15 C 2.795766 3.843764 2.630234 3.708502 0.000000 16 H 2.361441 3.757747 2.612777 4.458016 1.082538 17 C 3.333999 4.240633 3.708658 2.630036 1.402798 18 H 3.446243 4.499909 4.458601 2.612477 2.220021 19 C 4.082652 4.858407 2.985292 4.477840 1.480602 20 C 4.694926 5.369378 4.477380 2.985938 2.323280 21 O 4.686389 5.405716 3.099698 5.609564 2.440956 22 O 5.701701 6.283142 5.609019 3.100498 3.499883 23 O 4.964417 5.568186 4.039406 4.040274 2.323878 16 17 18 19 20 16 H 0.000000 17 C 2.220133 0.000000 18 H 2.678117 1.082534 0.000000 19 C 2.224499 2.323293 3.326782 0.000000 20 C 3.326939 1.480641 2.224526 2.285019 0.000000 21 O 2.823349 3.499895 4.469985 1.201697 3.419254 22 O 4.470184 2.440979 2.823434 3.419263 1.201696 23 O 3.308137 2.323906 3.308066 1.400177 1.400159 21 22 23 21 O 0.000000 22 O 4.484537 0.000000 23 O 2.274909 2.274898 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2270213 0.8506930 0.6481240 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 814.1830234483 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= 0.011026 -0.000641 -0.001729 Rot= 0.999996 0.002270 0.001715 0.000777 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683701764 A.U. after 17 cycles NFock= 17 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.09D-02 5.05D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D-04 1.69D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.65D-07 7.69D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.30D-10 2.72D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.71D-13 7.91D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.29D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000130487 0.000609205 0.000329398 2 6 0.002734752 0.000876884 -0.002539564 3 6 0.002716124 -0.000866394 -0.002567019 4 6 0.000147245 -0.000630093 0.000340699 5 1 -0.000247671 0.000012103 0.000065531 6 1 -0.000245339 -0.000007353 0.000062866 7 6 0.000052170 -0.000003906 -0.000035441 8 1 -0.000088994 0.000006155 -0.000006188 9 1 0.000098996 -0.000009259 0.000093814 10 6 0.000051919 0.000006164 -0.000043815 11 1 -0.000079749 -0.000003849 -0.000003730 12 1 0.000097742 0.000005513 0.000090403 13 1 0.000089484 -0.000057656 -0.000086218 14 1 0.000091219 0.000058777 -0.000093588 15 6 -0.002764332 0.001358236 0.002277972 16 1 0.000223076 -0.000239417 0.000095975 17 6 -0.002765767 -0.001339583 0.002261718 18 1 0.000214089 0.000224721 0.000102649 19 6 -0.000291184 0.000128535 0.000192337 20 6 -0.000286887 -0.000125846 0.000194619 21 8 0.000108977 -0.000072256 -0.000140107 22 8 0.000106012 0.000074015 -0.000143184 23 8 -0.000092370 -0.000004697 -0.000449127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765767 RMS 0.000937862 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 = 0.000002263 at pt 47 Maximum DWI gradient std dev = 0.052496265 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27516 NET REACTION COORDINATE UP TO THIS POINT = 0.27516 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014255 -0.695700 1.450479 2 6 0 -1.362323 -1.355785 0.258771 3 6 0 -1.362162 1.355567 0.259738 4 6 0 -1.014041 0.694634 1.450933 5 1 0 -0.534491 -1.243497 2.257221 6 1 0 -0.534051 1.241760 2.257997 7 6 0 -2.477101 -0.778551 -0.594266 8 1 0 -2.416831 -1.173310 -1.613942 9 1 0 -3.427981 -1.144874 -0.185866 10 6 0 -2.477297 0.779100 -0.593321 11 1 0 -2.417783 1.175103 -1.612554 12 1 0 -3.427996 1.144687 -0.183834 13 1 0 -1.223291 2.433112 0.206432 14 1 0 -1.223793 -2.433346 0.204888 15 6 0 0.272365 0.706452 -1.042059 16 1 0 -0.060038 1.334389 -1.859633 17 6 0 0.272481 -0.706505 -1.042050 18 1 0 -0.059546 -1.334464 -1.859757 19 6 0 1.423901 1.143278 -0.217676 20 6 0 1.424088 -1.143066 -0.217542 21 8 0 1.857155 2.242282 0.002061 22 8 0 1.857462 -2.241990 0.002352 23 8 0 1.988311 0.000168 0.361432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406069 0.000000 3 C 2.397206 2.711352 0.000000 4 C 1.390334 2.397242 1.406046 0.000000 5 H 1.086780 2.166037 3.380845 2.153236 0.000000 6 H 2.153238 3.380854 2.166047 1.086780 2.485257 7 C 2.515505 1.517762 2.554775 2.914388 3.481507 8 H 3.403821 2.156928 3.319370 3.853633 4.305117 9 H 2.950500 2.123471 3.273893 3.448189 3.788230 10 C 2.914213 2.554791 1.517745 2.515397 3.998873 11 H 3.853825 3.319827 2.156938 3.403865 4.936758 12 H 3.447339 3.273417 2.123416 2.949947 4.475997 13 H 3.373546 3.791808 1.087763 2.148226 4.265869 14 H 2.148212 1.087765 3.791835 3.373557 2.470415 15 C 3.135948 2.935505 2.188083 2.805350 3.916449 16 H 3.998579 3.663416 2.487510 3.504176 4.880481 17 C 2.805086 2.187758 2.935788 3.135808 3.438714 18 H 3.503877 2.487137 3.664060 3.998621 4.145282 19 C 3.479826 3.772978 2.834631 2.988159 3.956907 20 C 2.987967 2.834821 3.772817 3.479285 3.157621 21 O 4.355990 4.834979 3.349128 3.569062 4.791281 22 O 3.568592 3.349348 4.834733 4.355190 3.435530 23 O 3.268893 3.616061 3.615677 3.268549 3.391939 6 7 8 9 10 6 H 0.000000 7 C 3.999063 0.000000 8 H 4.936530 1.095082 0.000000 9 H 4.476977 1.097796 1.750038 0.000000 10 C 3.481418 1.557651 2.203911 2.184375 0.000000 11 H 4.305120 2.203904 2.348414 2.904863 1.095079 12 H 3.787728 2.184376 2.905300 2.289562 1.097799 13 H 2.470484 3.539482 4.212430 4.220964 2.224385 14 H 4.265842 2.224359 2.513796 2.582885 3.539522 15 C 3.439074 3.156789 3.330515 4.225286 2.786985 16 H 4.145858 3.450777 3.450129 4.504584 2.784786 17 C 3.916189 2.786737 2.788793 3.823433 3.157476 18 H 4.880367 2.784795 2.375540 3.766193 3.452033 19 C 3.157883 4.364982 4.697590 5.364458 3.936124 20 C 3.956007 3.936250 4.086992 4.852172 4.365401 21 O 3.436299 5.316654 5.704795 6.280191 4.613334 22 O 4.789967 4.613680 4.692980 5.401389 5.317137 23 O 3.391285 4.632458 4.968342 5.562992 4.632487 11 12 13 14 15 11 H 0.000000 12 H 1.750056 0.000000 13 H 2.513584 2.583228 0.000000 14 H 4.213029 4.220419 4.866458 0.000000 15 C 2.789623 3.823777 2.603281 3.694820 0.000000 16 H 2.376001 3.766620 2.613230 4.451112 1.083154 17 C 3.332184 4.225751 3.695028 2.603011 1.412957 18 H 3.452582 4.505703 4.451749 2.612618 2.223541 19 C 4.087203 4.852015 2.975090 4.470020 1.482045 20 C 4.698930 5.364481 4.469610 2.975658 2.329595 21 O 4.692648 5.401119 3.093110 5.603113 2.441417 22 O 5.706328 6.280152 5.602613 3.093828 3.506657 23 O 4.968980 5.562699 4.032075 4.032878 2.326606 16 17 18 19 20 16 H 0.000000 17 C 2.223569 0.000000 18 H 2.668854 1.083153 0.000000 19 C 2.221400 2.329605 3.322086 0.000000 20 C 3.322179 1.482092 2.221412 2.286344 0.000000 21 O 2.822375 3.506665 4.464664 1.201583 3.419993 22 O 4.464783 2.441445 2.822405 3.420005 1.201583 23 O 3.302879 2.326633 3.302824 1.400224 1.400194 21 22 23 21 O 0.000000 22 O 4.484272 0.000000 23 O 2.274516 2.274497 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298174 0.8535208 0.6494733 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 814.9452176353 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= 0.000007 -0.000001 0.000061 Rot= 1.000000 0.000001 0.000049 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684693714 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-01 1.51D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.16D-02 5.17D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.85D-07 8.19D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.56D-10 2.60D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.99D-13 8.18D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.56D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268205 0.001253366 0.000599331 2 6 0.005953204 0.001945790 -0.005455818 3 6 0.005945272 -0.001943071 -0.005457548 4 6 0.000267869 -0.001257219 0.000597542 5 1 -0.000500616 -0.000003046 0.000176848 6 1 -0.000500703 0.000003207 0.000176806 7 6 0.000109535 0.000031682 -0.000122272 8 1 -0.000204987 0.000015590 -0.000019412 9 1 0.000180377 -0.000037641 0.000252554 10 6 0.000113655 -0.000033012 -0.000129727 11 1 -0.000203115 -0.000016205 -0.000020608 12 1 0.000179797 0.000038279 0.000250611 13 1 0.000208127 -0.000131113 -0.000201839 14 1 0.000208577 0.000130678 -0.000202084 15 6 -0.005941593 0.002477875 0.005143273 16 1 0.000374305 -0.000339296 0.000033936 17 6 -0.005944050 -0.002473999 0.005145940 18 1 0.000373024 0.000337676 0.000031146 19 6 -0.000654799 0.000276935 0.000374477 20 6 -0.000657012 -0.000276330 0.000374893 21 8 0.000280520 -0.000112624 -0.000263276 22 8 0.000277584 0.000112967 -0.000266036 23 8 -0.000133176 -0.000000488 -0.001018736 ------------------------------------------------------------------- Cartesian Forces: Max 0.005953204 RMS 0.002021713 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 = 0.000002384 at pt 46 Maximum DWI gradient std dev = 0.024153270 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 0.55025 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013652 -0.692515 1.451754 2 6 0 -1.347755 -1.350955 0.245502 3 6 0 -1.347610 1.350741 0.246466 4 6 0 -1.013440 0.691444 1.452203 5 1 0 -0.548255 -1.244564 2.263994 6 1 0 -0.547822 1.242826 2.264769 7 6 0 -2.476845 -0.778422 -0.594593 8 1 0 -2.422883 -1.172757 -1.614786 9 1 0 -3.423416 -1.146317 -0.178079 10 6 0 -2.477033 0.778968 -0.593662 11 1 0 -2.423795 1.174533 -1.613413 12 1 0 -3.423428 1.146136 -0.176096 13 1 0 -1.217336 2.429908 0.200469 14 1 0 -1.217829 -2.430141 0.198924 15 6 0 0.258033 0.711816 -1.028982 16 1 0 -0.051280 1.329218 -1.864314 17 6 0 0.258140 -0.711866 -1.028973 18 1 0 -0.050784 -1.329277 -1.864449 19 6 0 1.422256 1.143921 -0.216847 20 6 0 1.422438 -1.143707 -0.216712 21 8 0 1.857707 2.242131 0.001633 22 8 0 1.858010 -2.241838 0.001919 23 8 0 1.988120 0.000167 0.359548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414289 0.000000 3 C 2.395651 2.701696 0.000000 4 C 1.383959 2.395681 1.414265 0.000000 5 H 1.086778 2.173667 3.383046 2.150239 0.000000 6 H 2.150242 3.383051 2.173673 1.086778 2.487391 7 C 2.517111 1.519341 2.552624 2.914007 3.479693 8 H 3.408846 2.155997 3.314892 3.855930 4.308632 9 H 2.944359 2.128301 3.274829 3.441390 3.773581 10 C 2.913841 2.552652 1.519321 2.517008 3.997632 11 H 3.856115 3.315345 2.156008 3.408883 4.940037 12 H 3.440574 3.274389 2.128248 2.943831 4.464986 13 H 3.369974 3.783379 1.087974 2.151899 4.267030 14 H 2.151886 1.087977 3.783408 3.369982 2.473547 15 C 3.121439 2.908245 2.147808 2.788071 3.914232 16 H 4.001234 3.649040 2.477161 3.511665 4.890221 17 C 2.787801 2.147468 2.908526 3.121286 3.431861 18 H 3.511379 2.476791 3.649687 4.001275 4.159170 19 C 3.477122 3.756479 2.815953 2.987152 3.967663 20 C 2.986953 2.816126 3.756325 3.476573 3.169812 21 O 4.354274 4.821278 3.335952 3.571032 4.802497 22 O 3.570556 3.336157 4.821041 4.353469 3.449877 23 O 3.268541 3.600917 3.600547 3.268199 3.407268 6 7 8 9 10 6 H 0.000000 7 C 3.997815 0.000000 8 H 4.939822 1.095082 0.000000 9 H 4.465932 1.097646 1.750969 0.000000 10 C 3.479605 1.557390 2.203374 2.185194 0.000000 11 H 4.308624 2.203371 2.347291 2.906161 1.095080 12 H 3.773099 2.185196 2.906576 2.292454 1.097650 13 H 2.473610 3.537212 4.210426 4.218942 2.223305 14 H 4.267003 2.223278 2.514500 2.579719 3.537254 15 C 3.432225 3.144687 3.328977 4.210672 2.770306 16 H 4.159729 3.455098 3.456392 4.510318 2.793137 17 C 3.913966 2.770064 2.782710 3.803501 3.145354 18 H 4.890113 2.793161 2.390331 3.775178 3.456339 19 C 3.170080 4.363609 4.701735 5.359778 3.934417 20 C 3.966764 3.934544 4.091692 4.846008 4.364017 21 O 3.450647 5.316725 5.709441 6.277271 4.613588 22 O 4.801188 4.613934 4.699225 5.396854 5.317198 23 O 3.406622 4.631684 4.972996 5.557715 4.631710 11 12 13 14 15 11 H 0.000000 12 H 1.750987 0.000000 13 H 2.514295 2.580061 0.000000 14 H 4.211009 4.218419 4.860049 0.000000 15 C 2.783499 3.803840 2.576839 3.682094 0.000000 16 H 2.390754 3.775577 2.614294 4.444161 1.083807 17 C 3.330592 4.211117 3.682295 2.576564 1.423682 18 H 3.458795 4.511422 4.444795 2.613695 2.226978 19 C 4.091875 4.845855 2.965697 4.462828 1.483810 20 C 4.703033 5.359799 4.462418 2.966256 2.336362 21 O 4.698872 5.396589 3.087181 5.597139 2.441923 22 O 5.710932 6.277233 5.596641 3.087889 3.513796 23 O 4.973601 5.557428 4.025406 4.026203 2.329735 16 17 18 19 20 16 H 0.000000 17 C 2.227007 0.000000 18 H 2.658495 1.083813 0.000000 19 C 2.218059 2.336377 3.316797 0.000000 20 C 3.316895 1.483861 2.218074 2.287628 0.000000 21 O 2.821240 3.513810 4.458649 1.201422 3.420677 22 O 4.458773 2.441954 2.821275 3.420688 1.201422 23 O 3.297134 2.329767 3.297077 1.400217 1.400186 21 22 23 21 O 0.000000 22 O 4.483969 0.000000 23 O 2.274095 2.274075 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2325501 0.8562767 0.6507708 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 815.6874419633 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= -0.000012 0.000000 0.000071 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.686460097 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-01 1.46D-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= 2.23D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D-04 1.71D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.00D-07 8.60D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.75D-10 2.78D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.22D-13 8.31D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.68D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000475843 0.001933147 0.000870495 2 6 0.009453180 0.003100135 -0.008672619 3 6 0.009443726 -0.003097375 -0.008673899 4 6 0.000473699 -0.001935772 0.000868396 5 1 -0.000803845 -0.000031594 0.000312935 6 1 -0.000804348 0.000031629 0.000312963 7 6 0.000135941 0.000066271 -0.000166744 8 1 -0.000327298 0.000030438 -0.000034935 9 1 0.000270687 -0.000073162 0.000405646 10 6 0.000140219 -0.000068038 -0.000173622 11 1 -0.000325540 -0.000031117 -0.000035530 12 1 0.000270797 0.000073387 0.000403617 13 1 0.000303858 -0.000196835 -0.000312112 14 1 0.000304177 0.000196929 -0.000312069 15 6 -0.009423475 0.003804528 0.008280044 16 1 0.000548260 -0.000450558 -0.000045371 17 6 -0.009429244 -0.003803886 0.008279063 18 1 0.000548728 0.000451817 -0.000045558 19 6 -0.001011931 0.000416917 0.000590479 20 6 -0.001015067 -0.000416535 0.000591699 21 8 0.000445187 -0.000169721 -0.000380741 22 8 0.000441873 0.000170078 -0.000383411 23 8 -0.000115426 -0.000000683 -0.001678727 ------------------------------------------------------------------- Cartesian Forces: Max 0.009453180 RMS 0.003211959 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 = 0.000001488 at pt 46 Maximum DWI gradient std dev = 0.012424978 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 0.82536 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012924 -0.689450 1.452983 2 6 0 -1.333252 -1.346181 0.232179 3 6 0 -1.333121 1.345971 0.233141 4 6 0 -1.012715 0.688375 1.453430 5 1 0 -0.562580 -1.245851 2.270715 6 1 0 -0.562155 1.244114 2.271493 7 6 0 -2.476636 -0.778295 -0.594844 8 1 0 -2.428846 -1.172161 -1.615547 9 1 0 -3.418881 -1.147841 -0.170487 10 6 0 -2.476819 0.778838 -0.593921 11 1 0 -2.429731 1.173927 -1.614181 12 1 0 -3.418888 1.147661 -0.168535 13 1 0 -1.211962 2.426764 0.194777 14 1 0 -1.212450 -2.426995 0.193233 15 6 0 0.243660 0.717366 -1.015967 16 1 0 -0.042479 1.323605 -1.868497 17 6 0 0.243758 -0.717415 -1.015959 18 1 0 -0.041974 -1.323644 -1.868641 19 6 0 1.420694 1.144529 -0.215962 20 6 0 1.420871 -1.144315 -0.215825 21 8 0 1.858226 2.241951 0.001221 22 8 0 1.858526 -2.241659 0.001504 23 8 0 1.988044 0.000167 0.357590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422768 0.000000 3 C 2.394469 2.692152 0.000000 4 C 1.377825 2.394497 1.422743 0.000000 5 H 1.086774 2.181658 3.385703 2.147512 0.000000 6 H 2.147514 3.385708 2.181661 1.086774 2.489965 7 C 2.518719 1.521114 2.550626 2.913694 3.477592 8 H 3.413755 2.155156 3.310475 3.858191 4.311775 9 H 2.938436 2.133383 3.276035 3.434884 3.758660 10 C 2.913533 2.550665 1.521091 2.518617 3.996225 11 H 3.858369 3.310929 2.155168 3.413785 4.943075 12 H 3.434088 3.275621 2.133330 2.937921 4.453912 13 H 3.366524 3.775079 1.088239 2.155435 4.268409 14 H 2.155422 1.088242 3.775107 3.366529 2.476563 15 C 3.107064 2.881448 2.107523 2.770782 3.912354 16 H 4.003297 3.634101 2.466402 3.518533 4.899560 17 C 2.770506 2.107168 2.881729 3.106903 3.425149 18 H 3.518257 2.466039 3.634748 4.003337 4.172690 19 C 3.474385 3.740145 2.797457 2.986038 3.978800 20 C 2.985830 2.797616 3.739996 3.473832 3.182337 21 O 4.352496 4.807657 3.322839 3.572788 4.814111 22 O 3.572305 3.323032 4.807427 4.351690 3.464491 23 O 3.268220 3.585999 3.585640 3.267881 3.423198 6 7 8 9 10 6 H 0.000000 7 C 3.996406 0.000000 8 H 4.942873 1.095102 0.000000 9 H 4.454840 1.097483 1.751844 0.000000 10 C 3.477502 1.557133 2.202820 2.186062 0.000000 11 H 4.311755 2.202820 2.346088 2.907451 1.095099 12 H 3.758186 2.186066 2.907851 2.295502 1.097487 13 H 2.476622 3.534870 4.208365 4.216836 2.222064 14 H 4.268382 2.222036 2.515137 2.576211 3.534913 15 C 3.425521 3.132787 3.327476 4.196193 2.753708 16 H 4.173236 3.459089 3.462308 4.515681 2.801308 17 C 3.912088 2.753469 2.776529 3.783519 3.133437 18 H 4.899457 2.801347 2.405029 3.783931 3.460320 19 C 3.182615 4.362337 4.705831 5.355232 3.932835 20 C 3.977906 3.932962 4.096379 4.839966 4.362736 21 O 3.465265 5.316786 5.713938 6.274395 4.613839 22 O 4.812811 4.614184 4.705342 5.392313 5.317250 23 O 3.422563 4.631037 4.977603 5.552623 4.631058 11 12 13 14 15 11 H 0.000000 12 H 1.751860 0.000000 13 H 2.514934 2.576553 0.000000 14 H 4.208938 4.216326 4.853759 0.000000 15 C 2.777288 3.783854 2.550838 3.670072 0.000000 16 H 2.405422 3.784305 2.615674 4.436955 1.084532 17 C 3.329052 4.196619 3.670268 2.550559 1.434781 18 H 3.464678 4.516775 4.437581 2.615095 2.230328 19 C 4.096541 4.839815 2.956976 4.456083 1.485895 20 C 4.707099 5.355246 4.455672 2.957529 2.343482 21 O 4.704974 5.392052 3.081829 5.591510 2.442510 22 O 5.715401 6.274353 5.591012 3.082532 3.521203 23 O 4.978185 5.552338 4.019318 4.020110 2.333219 16 17 18 19 20 16 H 0.000000 17 C 2.230363 0.000000 18 H 2.647250 1.084538 0.000000 19 C 2.214455 2.343503 3.310985 0.000000 20 C 3.311095 1.485952 2.214469 2.288844 0.000000 21 O 2.819908 3.521223 4.452035 1.201224 3.421285 22 O 4.452172 2.442545 2.819946 3.421295 1.201223 23 O 3.290893 2.333258 3.290828 1.400148 1.400117 21 22 23 21 O 0.000000 22 O 4.483610 0.000000 23 O 2.273642 2.273621 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2352469 0.8589826 0.6520295 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 816.4213780402 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= 8.54D-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= -0.000033 0.000000 0.000083 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.689049501 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.99D-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= 2.27D-02 5.29D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.10D-07 8.99D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.88D-10 2.83D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.38D-13 8.72D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.66D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.000741869 0.002553540 0.001101712 2 6 0.013041324 0.004261881 -0.012006635 3 6 0.013030098 -0.004257960 -0.012008736 4 6 0.000738834 -0.002556035 0.001099666 5 1 -0.001140726 -0.000070838 0.000446980 6 1 -0.001141433 0.000070921 0.000447157 7 6 0.000170013 0.000100018 -0.000189500 8 1 -0.000450498 0.000046407 -0.000048641 9 1 0.000366429 -0.000112663 0.000557222 10 6 0.000174544 -0.000102347 -0.000195936 11 1 -0.000448722 -0.000047023 -0.000049071 12 1 0.000366709 0.000112654 0.000555256 13 1 0.000386773 -0.000263616 -0.000420162 14 1 0.000387080 0.000263795 -0.000419994 15 6 -0.013037613 0.005233517 0.011507871 16 1 0.000716664 -0.000579431 -0.000100587 17 6 -0.013044753 -0.005233492 0.011505904 18 1 0.000717449 0.000581085 -0.000100873 19 6 -0.001365277 0.000538623 0.000866680 20 6 -0.001369469 -0.000538535 0.000868560 21 8 0.000592379 -0.000253825 -0.000501094 22 8 0.000588692 0.000254158 -0.000503634 23 8 -0.000020367 -0.000000837 -0.002412145 ------------------------------------------------------------------- Cartesian Forces: Max 0.013044753 RMS 0.004440949 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 = 0.000000437 at pt 48 Maximum DWI gradient std dev = 0.008168720 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 1.10047 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012088 -0.686561 1.454107 2 6 0 -1.318792 -1.341452 0.218836 3 6 0 -1.318672 1.341247 0.219795 4 6 0 -1.011883 0.685484 1.454551 5 1 0 -0.577472 -1.247365 2.277314 6 1 0 -0.577056 1.245628 2.278096 7 6 0 -2.476432 -0.778168 -0.595044 8 1 0 -2.434770 -1.171532 -1.616251 9 1 0 -3.414287 -1.149456 -0.163018 10 6 0 -2.476610 0.778709 -0.594127 11 1 0 -2.435634 1.173291 -1.614890 12 1 0 -3.414290 1.149274 -0.161088 13 1 0 -1.206983 2.423625 0.189236 14 1 0 -1.207468 -2.423854 0.187694 15 6 0 0.229238 0.723014 -1.002981 16 1 0 -0.033887 1.317604 -1.871977 17 6 0 0.229330 -0.723063 -1.002975 18 1 0 -0.033371 -1.317625 -1.872128 19 6 0 1.419170 1.145097 -0.214983 20 6 0 1.419343 -1.144883 -0.214844 21 8 0 1.858714 2.241738 0.000815 22 8 0 1.859011 -2.241445 0.001096 23 8 0 1.988085 0.000166 0.355547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431378 0.000000 3 C 2.393642 2.682699 0.000000 4 C 1.372045 2.393669 1.431351 0.000000 5 H 1.086767 2.189918 3.388757 2.145124 0.000000 6 H 2.145126 3.388762 2.189918 1.086767 2.492993 7 C 2.520260 1.523095 2.548783 2.913421 3.475145 8 H 3.418526 2.154490 3.306177 3.860433 4.314529 9 H 2.932563 2.138639 3.277461 3.428568 3.743304 10 C 2.913263 2.548830 1.523069 2.520159 3.994606 11 H 3.860605 3.306633 2.154503 3.418551 4.945866 12 H 3.427786 3.277068 2.138584 2.932056 4.442659 13 H 3.363204 3.766853 1.088554 2.158755 4.269956 14 H 2.158741 1.088557 3.766880 3.363207 2.479422 15 C 3.092745 2.855040 2.067225 2.753408 3.910692 16 H 4.004546 3.618433 2.454942 3.524463 4.908275 17 C 2.753126 2.066859 2.855320 3.092579 3.418496 18 H 3.524197 2.454588 3.619080 4.004588 4.185553 19 C 3.471577 3.723917 2.779080 2.984729 3.990238 20 C 2.984512 2.779226 3.723772 3.471020 3.195094 21 O 4.350689 4.794093 3.309776 3.574298 4.826105 22 O 3.573810 3.309959 4.793869 4.349882 3.479341 23 O 3.267945 3.571283 3.570934 3.267610 3.439710 6 7 8 9 10 6 H 0.000000 7 C 3.994786 0.000000 8 H 4.945676 1.095142 0.000000 9 H 4.443574 1.097303 1.752664 0.000000 10 C 3.475052 1.556878 2.202256 2.186988 0.000000 11 H 4.314497 2.202259 2.344824 2.908754 1.095139 12 H 3.742834 2.186991 2.909141 2.298731 1.097308 13 H 2.479480 3.532432 4.206234 4.214639 2.220666 14 H 4.269930 2.220637 2.515711 2.572381 3.532475 15 C 3.418875 3.120995 3.326011 4.181741 2.737129 16 H 4.186086 3.462491 3.467771 4.520402 2.808950 17 C 3.910426 2.736894 2.770318 3.763414 3.121631 18 H 4.908179 2.809003 2.419407 3.792088 3.463714 19 C 3.195382 4.361090 4.709902 5.350699 3.931296 20 C 3.989349 3.931423 4.101077 4.833910 4.361480 21 O 3.480118 5.316801 5.718332 6.271490 4.614048 22 O 4.824814 4.614393 4.711378 5.387676 5.317258 23 O 3.439087 4.630479 4.982220 5.547627 4.630498 11 12 13 14 15 11 H 0.000000 12 H 1.752678 0.000000 13 H 2.515509 2.572723 0.000000 14 H 4.206799 4.214138 4.847479 0.000000 15 C 2.771052 3.763745 2.525112 3.658498 0.000000 16 H 2.419775 3.792440 2.616875 4.429226 1.085323 17 C 3.327556 4.182150 3.658689 2.524831 1.446076 18 H 3.470115 4.521488 4.429846 2.616317 2.233514 19 C 4.101225 4.833762 2.948678 4.449583 1.488298 20 C 4.711147 5.350706 4.449171 2.949226 2.350861 21 O 4.710998 5.387417 3.076863 5.586067 2.443219 22 O 5.719774 6.271442 5.585570 3.077562 3.528788 23 O 4.982784 5.547343 4.013636 4.014425 2.337017 16 17 18 19 20 16 H 0.000000 17 C 2.233555 0.000000 18 H 2.635229 1.085331 0.000000 19 C 2.210601 2.350888 3.304694 0.000000 20 C 3.304816 1.488359 2.210613 2.289981 0.000000 21 O 2.818387 3.528814 4.444880 1.200995 3.421806 22 O 4.445031 2.443257 2.818426 3.421815 1.200994 23 O 3.284185 2.337063 3.284112 1.400013 1.399983 21 22 23 21 O 0.000000 22 O 4.483183 0.000000 23 O 2.273151 2.273129 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2379384 0.8616630 0.6532603 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 817.1588569604 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= 8.62D-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= -0.000054 0.000000 0.000097 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.692464242 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.99D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-02 5.30D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.16D-07 9.47D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.95D-10 2.76D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.40D-13 8.70D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.44D-16 2.66D-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 0.001043412 0.003035155 0.001229161 2 6 0.016531807 0.005373934 -0.015242283 3 6 0.016519310 -0.005368949 -0.015245630 4 6 0.001039707 -0.003037657 0.001227146 5 1 -0.001492641 -0.000119852 0.000567134 6 1 -0.001493507 0.000119987 0.000567437 7 6 0.000238057 0.000132175 -0.000201493 8 1 -0.000571834 0.000061922 -0.000060570 9 1 0.000468694 -0.000155047 0.000704614 10 6 0.000242735 -0.000134990 -0.000207605 11 1 -0.000570028 -0.000062482 -0.000060872 12 1 0.000469095 0.000154830 0.000702701 13 1 0.000463993 -0.000330741 -0.000526973 14 1 0.000464303 0.000330993 -0.000526689 15 6 -0.016584253 0.006613226 0.014669095 16 1 0.000851461 -0.000716367 -0.000114494 17 6 -0.016592081 -0.006613566 0.014665733 18 1 0.000852435 0.000718315 -0.000114842 19 6 -0.001729915 0.000631400 0.001216057 20 6 -0.001735256 -0.000631658 0.001218540 21 8 0.000715750 -0.000367086 -0.000630360 22 8 0.000711702 0.000367365 -0.000632754 23 8 0.000157056 -0.000000909 -0.003203051 ------------------------------------------------------------------- Cartesian Forces: Max 0.016592081 RMS 0.005638517 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 = 0.000001394 at pt 13 Maximum DWI gradient std dev = 0.006039424 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 1.37560 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011160 -0.683894 1.455070 2 6 0 -1.304350 -1.336759 0.205507 3 6 0 -1.304240 1.336559 0.206463 4 6 0 -1.010958 0.682814 1.455512 5 1 0 -0.592930 -1.249108 2.283721 6 1 0 -0.592523 1.247373 2.284508 7 6 0 -2.476191 -0.778042 -0.595212 8 1 0 -2.440707 -1.170887 -1.616919 9 1 0 -3.409548 -1.151170 -0.155592 10 6 0 -2.476366 0.778581 -0.594300 11 1 0 -2.441554 1.172640 -1.615559 12 1 0 -3.409546 1.150985 -0.153681 13 1 0 -1.202217 2.420446 0.183735 14 1 0 -1.202699 -2.420673 0.182196 15 6 0 0.214767 0.728673 -0.989991 16 1 0 -0.025764 1.311273 -1.874578 17 6 0 0.214852 -0.728722 -0.989988 18 1 0 -0.025239 -1.311275 -1.874736 19 6 0 1.417637 1.145621 -0.213876 20 6 0 1.417806 -1.145407 -0.213735 21 8 0 1.859174 2.241485 0.000402 22 8 0 1.859469 -2.241192 0.000683 23 8 0 1.988248 0.000165 0.353401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440001 0.000000 3 C 2.393145 2.673318 0.000000 4 C 1.366708 2.393172 1.439972 0.000000 5 H 1.086760 2.198358 3.392143 2.143129 0.000000 6 H 2.143132 3.392150 2.198355 1.086760 2.496481 7 C 2.521673 1.525296 2.547094 2.913156 3.472294 8 H 3.423139 2.154079 3.302054 3.862670 4.316873 9 H 2.926575 2.143990 3.279055 3.422337 3.727355 10 C 2.913001 2.547151 1.525267 2.521571 3.992725 11 H 3.862836 3.302514 2.154093 3.423158 4.948400 12 H 3.421565 3.278679 2.143934 2.926074 4.431106 13 H 3.360018 3.758656 1.088915 2.161796 4.271627 14 H 2.161780 1.088919 3.758681 3.360019 2.482094 15 C 3.078403 2.828947 2.026921 2.735871 3.909116 16 H 4.004778 3.601889 2.442513 3.529174 4.916165 17 C 2.735585 2.026546 2.829226 3.078233 3.411816 18 H 3.528917 2.442168 3.602535 4.004820 4.197488 19 C 3.468654 3.707736 2.760753 2.983140 4.001887 20 C 2.982914 2.760889 3.707594 3.468094 3.207975 21 O 4.348875 4.780563 3.296747 3.575536 4.838450 22 O 3.575043 3.296922 4.780345 4.348068 3.494390 23 O 3.267730 3.556746 3.556405 3.267399 3.456776 6 7 8 9 10 6 H 0.000000 7 C 3.992906 0.000000 8 H 4.948221 1.095204 0.000000 9 H 4.432011 1.097107 1.753431 0.000000 10 C 3.472199 1.556623 2.201691 2.187974 0.000000 11 H 4.316830 2.201698 2.343527 2.910088 1.095201 12 H 3.726885 2.187978 2.910465 2.302156 1.097112 13 H 2.482151 3.529886 4.204032 4.212350 2.219125 14 H 4.271602 2.219095 2.516236 2.568252 3.529928 15 C 3.412200 3.109228 3.324591 4.167216 2.720525 16 H 4.198010 3.465056 3.472672 4.524216 2.815728 17 C 3.908852 2.720293 2.764153 3.743121 3.109853 18 H 4.916075 2.815793 2.433241 3.799294 3.466271 19 C 3.208273 4.359793 4.713974 5.346061 3.929720 20 C 4.001004 3.929847 4.105812 4.827707 4.360176 21 O 3.495170 5.316737 5.722673 6.268483 4.614181 22 O 4.837169 4.614526 4.717382 5.382853 5.317188 23 O 3.456165 4.629978 4.986899 5.542639 4.629994 11 12 13 14 15 11 H 0.000000 12 H 1.753444 0.000000 13 H 2.516036 2.568595 0.000000 14 H 4.204591 4.211855 4.841119 0.000000 15 C 2.764866 3.743448 2.499514 3.647137 0.000000 16 H 2.433588 3.799626 2.617433 4.420736 1.086173 17 C 3.326110 4.167609 3.647323 2.499232 1.457395 18 H 3.474994 4.525294 4.421348 2.616896 2.236462 19 C 4.105947 4.827561 2.940563 4.443139 1.491005 20 C 4.715200 5.346059 4.442725 2.941106 2.358400 21 O 4.716993 5.382596 3.072092 5.580666 2.444086 22 O 5.724097 6.268429 5.580170 3.072789 3.536464 23 O 4.987449 5.542355 4.008193 4.008979 2.341081 16 17 18 19 20 16 H 0.000000 17 C 2.236509 0.000000 18 H 2.622548 1.086181 0.000000 19 C 2.206530 2.358433 3.297982 0.000000 20 C 3.298116 1.491071 2.206538 2.291028 0.000000 21 O 2.816707 3.536495 4.437258 1.200745 3.422236 22 O 4.437422 2.444128 2.816747 3.422244 1.200744 23 O 3.277062 2.341134 3.276980 1.399810 1.399780 21 22 23 21 O 0.000000 22 O 4.482677 0.000000 23 O 2.272616 2.272593 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2406553 0.8643422 0.6544736 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 817.9115231135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000076 0.000000 0.000111 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.696661096 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-02 5.28D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.17D-07 9.35D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.97D-10 3.12D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.23D-13 8.78D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.08D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 0.001357100 0.003328005 0.001206652 2 6 0.019753519 0.006383256 -0.018182335 3 6 0.019740553 -0.006377513 -0.018187403 4 6 0.001352859 -0.003330541 0.001204706 5 1 -0.001841791 -0.000175535 0.000662509 6 1 -0.001842795 0.000175724 0.000662920 7 6 0.000359600 0.000161098 -0.000211835 8 1 -0.000688230 0.000075553 -0.000070562 9 1 0.000577122 -0.000198775 0.000845138 10 6 0.000364334 -0.000164354 -0.000217678 11 1 -0.000686392 -0.000076076 -0.000070759 12 1 0.000577619 0.000198366 0.000843277 13 1 0.000541318 -0.000397003 -0.000632533 14 1 0.000541642 0.000397317 -0.000632136 15 6 -0.019871107 0.007806136 0.017617061 16 1 0.000930339 -0.000851236 -0.000077118 17 6 -0.019878795 -0.007806465 0.017611790 18 1 0.000931397 0.000853419 -0.000077502 19 6 -0.002120670 0.000688975 0.001641029 20 6 -0.002127204 -0.000689636 0.001643980 21 8 0.000811010 -0.000507443 -0.000772131 22 8 0.000806615 0.000507627 -0.000774348 23 8 0.000411958 -0.000000901 -0.004032723 ------------------------------------------------------------------- Cartesian Forces: Max 0.019878795 RMS 0.006740391 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 = 0.000002259 at pt 18 Maximum DWI gradient std dev = 0.004774082 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 1.65072 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010152 -0.681477 1.455822 2 6 0 -1.289909 -1.332097 0.192222 3 6 0 -1.289808 1.331901 0.193174 4 6 0 -1.009953 0.680396 1.456263 5 1 0 -0.608956 -1.251077 2.289869 6 1 0 -0.608557 1.249343 2.290659 7 6 0 -2.475882 -0.777917 -0.595362 8 1 0 -2.446704 -1.170237 -1.617561 9 1 0 -3.404583 -1.152988 -0.148134 10 6 0 -2.476053 0.778453 -0.594454 11 1 0 -2.447536 1.171987 -1.616202 12 1 0 -3.404576 1.152799 -0.146237 13 1 0 -1.197498 2.417193 0.178180 14 1 0 -1.197978 -2.417417 0.176645 15 6 0 0.200251 0.734263 -0.976968 16 1 0 -0.018356 1.304667 -1.876170 17 6 0 0.200331 -0.734312 -0.976970 18 1 0 -0.017822 -1.304652 -1.876333 19 6 0 1.416050 1.146098 -0.212613 20 6 0 1.416214 -1.145885 -0.212469 21 8 0 1.859607 2.241189 -0.000028 22 8 0 1.859900 -2.240896 0.000251 23 8 0 1.988535 0.000165 0.351132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448536 0.000000 3 C 2.392943 2.663998 0.000000 4 C 1.361873 2.392970 1.448507 0.000000 5 H 1.086755 2.206895 3.395801 2.141561 0.000000 6 H 2.141564 3.395809 2.206890 1.086755 2.500420 7 C 2.522899 1.527722 2.545562 2.912866 3.468983 8 H 3.427572 2.153993 3.298160 3.864904 4.318779 9 H 2.920324 2.149364 3.280767 3.416085 3.710661 10 C 2.912712 2.545627 1.527690 2.522797 3.990533 11 H 3.865065 3.298626 2.154007 3.427586 4.950656 12 H 3.415322 3.280409 2.149306 2.919827 4.419131 13 H 3.356966 3.750456 1.089314 2.164517 4.273384 14 H 2.164500 1.089318 3.750479 3.356966 2.484554 15 C 3.063962 2.803110 1.986625 2.718108 3.907507 16 H 4.003822 3.584357 2.428892 3.532434 4.923059 17 C 2.717818 1.986245 2.803389 3.063790 3.405029 18 H 3.532184 2.428555 3.584999 4.003865 4.208271 19 C 3.465568 3.691553 2.742418 2.981194 4.013665 20 C 2.980960 2.742545 3.691412 3.465004 3.220881 21 O 4.347067 4.767053 3.283740 3.576484 4.851119 22 O 3.575985 3.283910 4.766839 4.346259 3.509606 23 O 3.267584 3.542369 3.542035 3.267256 3.474373 6 7 8 9 10 6 H 0.000000 7 C 3.990714 0.000000 8 H 4.950488 1.095289 0.000000 9 H 4.420030 1.096894 1.754151 0.000000 10 C 3.468884 1.556370 2.201136 2.189026 0.000000 11 H 4.318726 2.201146 2.342225 2.911473 1.095286 12 H 3.710190 2.189029 2.911840 2.305788 1.096899 13 H 2.484611 3.527231 4.201769 4.209976 2.217462 14 H 4.273360 2.217430 2.516734 2.563858 3.527273 15 C 3.405417 3.097418 3.323228 4.152530 2.703862 16 H 4.208783 3.466563 3.476910 4.526887 2.821342 17 C 3.907248 2.703634 2.758111 3.722588 3.098033 18 H 4.922975 2.821417 2.446323 3.805236 3.467771 19 C 3.221189 4.358379 4.718067 5.341204 3.928032 20 C 4.012788 3.928157 4.110597 4.821231 4.358753 21 O 3.510390 5.316567 5.727002 6.265307 4.614205 22 O 4.849847 4.614549 4.723395 5.377763 5.317013 23 O 3.473773 4.629501 4.991687 5.537576 4.629516 11 12 13 14 15 11 H 0.000000 12 H 1.754164 0.000000 13 H 2.516533 2.564202 0.000000 14 H 4.202323 4.209486 4.834611 0.000000 15 C 2.758803 3.722910 2.473929 3.635788 0.000000 16 H 2.446651 3.805550 2.616953 4.411289 1.087066 17 C 3.324724 4.152909 3.635971 2.473648 1.468576 18 H 3.479212 4.527958 4.411892 2.616435 2.239104 19 C 4.110721 4.821088 2.932412 4.436587 1.493993 20 C 4.719275 5.341194 4.436172 2.932951 2.366005 21 O 4.722996 5.377508 3.067349 5.575182 2.445138 22 O 5.728411 6.265248 5.574687 3.068043 3.544145 23 O 4.992224 5.537291 4.002842 4.003625 2.345360 16 17 18 19 20 16 H 0.000000 17 C 2.239156 0.000000 18 H 2.609319 1.087075 0.000000 19 C 2.202292 2.366043 3.290916 0.000000 20 C 3.291063 1.494063 2.202296 2.291983 0.000000 21 O 2.814911 3.544182 4.429249 1.200483 3.422572 22 O 4.429426 2.445184 2.814953 3.422578 1.200482 23 O 3.269589 2.345419 3.269498 1.399539 1.399510 21 22 23 21 O 0.000000 22 O 4.482085 0.000000 23 O 2.272031 2.272008 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434263 0.8670420 0.6556795 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 818.6901971775 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 0.000126 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.701557326 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-01 1.07D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.23D-02 5.24D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.13D-07 9.34D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.95D-10 3.38D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.95D-13 8.49D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.66D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.001661829 0.003418213 0.001012206 2 6 0.022556555 0.007242329 -0.020666978 3 6 0.022544078 -0.007236283 -0.020674305 4 6 0.001657164 -0.003420768 0.001010366 5 1 -0.002171986 -0.000233901 0.000725325 6 1 -0.002173113 0.000234147 0.000725821 7 6 0.000546995 0.000185202 -0.000226352 8 1 -0.000796075 0.000086070 -0.000078081 9 1 0.000690067 -0.000241730 0.000975943 10 6 0.000551736 -0.000188886 -0.000231962 11 1 -0.000794209 -0.000086584 -0.000078190 12 1 0.000690650 0.000241146 0.000974135 13 1 0.000622478 -0.000460095 -0.000735684 14 1 0.000622832 0.000460450 -0.000735173 15 6 -0.022728523 0.008709430 0.020227667 16 1 0.000939792 -0.000974323 0.000011576 17 6 -0.022735146 -0.008709228 0.020219935 18 1 0.000940842 0.000976691 0.000011156 19 6 -0.002547378 0.000709961 0.002133732 20 6 -0.002555074 -0.000711066 0.002136943 21 8 0.000875248 -0.000669682 -0.000927316 22 8 0.000870508 0.000669731 -0.000929321 23 8 0.000730730 -0.000000825 -0.004881444 ------------------------------------------------------------------- Cartesian Forces: Max 0.022735146 RMS 0.007693184 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 = 0.000002950 at pt 28 Maximum DWI gradient std dev = 0.003929743 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 1.92584 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009073 -0.679325 1.456321 2 6 0 -1.275462 -1.327465 0.179011 3 6 0 -1.275369 1.327272 0.179958 4 6 0 -1.008877 0.678242 1.456761 5 1 0 -0.625560 -1.253263 2.295694 6 1 0 -0.625169 1.251532 2.296489 7 6 0 -2.475470 -0.777792 -0.595505 8 1 0 -2.452798 -1.169598 -1.618180 9 1 0 -3.399319 -1.154911 -0.140575 10 6 0 -2.475639 0.778326 -0.594601 11 1 0 -2.453617 1.171344 -1.616821 12 1 0 -3.399308 1.154717 -0.138691 13 1 0 -1.192683 2.413847 0.172492 14 1 0 -1.193160 -2.414068 0.170961 15 6 0 0.185704 0.739715 -0.963885 16 1 0 -0.011873 1.297839 -1.876669 17 6 0 0.185780 -0.739764 -0.963892 18 1 0 -0.011331 -1.297807 -1.876837 19 6 0 1.414365 1.146527 -0.211166 20 6 0 1.414523 -1.146315 -0.211020 21 8 0 1.860015 2.240845 -0.000486 22 8 0 1.860305 -2.240552 -0.000208 23 8 0 1.988949 0.000165 0.348718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456904 0.000000 3 C 2.393000 2.654737 0.000000 4 C 1.357567 2.393026 1.456875 0.000000 5 H 1.086754 2.215451 3.399670 2.140433 0.000000 6 H 2.140437 3.399679 2.215446 1.086754 2.504795 7 C 2.523888 1.530371 2.544186 2.912513 3.465151 8 H 3.431802 2.154283 3.294541 3.867129 4.320209 9 H 2.913680 2.154688 3.282551 3.409713 3.693077 10 C 2.912360 2.544259 1.530337 2.523785 3.987976 11 H 3.867284 3.295013 2.154297 3.431812 4.952604 12 H 3.408958 3.282207 2.154630 2.913186 4.406617 13 H 3.354049 3.742233 1.089742 2.166900 4.275197 14 H 2.166881 1.089746 3.742254 3.354047 2.486790 15 C 3.049355 2.777490 1.946364 2.700062 3.905761 16 H 4.001551 3.565768 2.413918 3.534074 4.928828 17 C 2.699771 1.945983 2.777766 3.049182 3.398066 18 H 3.533830 2.413590 3.566404 4.001593 4.217734 19 C 3.462268 3.675329 2.724025 2.978821 4.025498 20 C 2.978578 2.724144 3.675189 3.461701 3.233728 21 O 4.345268 4.753554 3.270750 3.577128 4.864085 22 O 3.576624 3.270915 4.753344 4.344460 3.524972 23 O 3.267511 3.528141 3.527813 3.267187 3.492486 6 7 8 9 10 6 H 0.000000 7 C 3.988157 0.000000 8 H 4.952447 1.095395 0.000000 9 H 4.407511 1.096666 1.754832 0.000000 10 C 3.465048 1.556119 2.200601 2.190144 0.000000 11 H 4.320144 2.200613 2.340943 2.912923 1.095392 12 H 3.692603 2.190148 2.913282 2.309629 1.096672 13 H 2.486847 3.524475 4.199461 4.207527 2.215702 14 H 4.275173 2.215669 2.517224 2.559232 3.524517 15 C 3.398457 3.085511 3.321937 4.137612 2.687118 16 H 4.218237 3.466834 3.480399 4.528222 2.825550 17 C 3.905506 2.686896 2.752261 3.701775 3.086118 18 H 4.928750 2.825634 2.458475 3.809657 3.468035 19 C 3.234046 4.356781 4.722189 5.336024 3.926159 20 C 4.024626 3.926282 4.115436 4.814365 4.357148 21 O 3.525759 5.316263 5.731354 6.261899 4.614090 22 O 4.862823 4.614433 4.729443 5.372334 5.316704 23 O 3.491897 4.629018 4.996613 5.532363 4.629031 11 12 13 14 15 11 H 0.000000 12 H 1.754844 0.000000 13 H 2.517024 2.559577 0.000000 14 H 4.200012 4.207042 4.827915 0.000000 15 C 2.752933 3.702091 2.448269 3.624292 0.000000 16 H 2.458787 3.809956 2.615119 4.400737 1.087986 17 C 3.323411 4.137979 3.624471 2.447992 1.479479 18 H 3.482682 4.529283 4.401331 2.614620 2.241383 19 C 4.115551 4.814225 2.924037 4.429791 1.497228 20 C 4.723381 5.336005 4.429375 2.924572 2.373587 21 O 4.729037 5.372081 3.062485 5.569515 2.446395 22 O 5.732748 6.261833 5.569021 3.063178 3.551754 23 O 4.997138 5.532076 3.997462 3.998242 2.349799 16 17 18 19 20 16 H 0.000000 17 C 2.241440 0.000000 18 H 2.595646 1.087995 0.000000 19 C 2.197943 2.373629 3.283571 0.000000 20 C 3.283730 1.497301 2.197944 2.292842 0.000000 21 O 2.813057 3.551795 4.420938 1.200218 3.422812 22 O 4.421128 2.446444 2.813100 3.422817 1.200216 23 O 3.261839 2.349863 3.261740 1.399201 1.399174 21 22 23 21 O 0.000000 22 O 4.481398 0.000000 23 O 2.271391 2.271368 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2462766 0.8697822 0.6568865 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 819.5047269440 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 0.000141 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707038673 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-01 9.41D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-02 5.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.02D-07 9.94D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.87D-10 3.29D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.66D-13 7.73D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.37D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001939989 0.003322430 0.000647223 2 6 0.024810852 0.007909440 -0.022576197 3 6 0.024799899 -0.007903645 -0.022586341 4 6 0.001935006 -0.003324966 0.000645470 5 1 -0.002469393 -0.000290577 0.000751263 6 1 -0.002470627 0.000290883 0.000751813 7 6 0.000806468 0.000203689 -0.000247246 8 1 -0.000891242 0.000092552 -0.000082320 9 1 0.000804628 -0.000281268 0.001093733 10 6 0.000811231 -0.000207825 -0.000252669 11 1 -0.000889364 -0.000093095 -0.000082364 12 1 0.000805297 0.000280528 0.001091982 13 1 0.000708509 -0.000516824 -0.000834163 14 1 0.000708909 0.000517189 -0.000833537 15 6 -0.025015415 0.009261005 0.022399901 16 1 0.000877220 -0.001077530 0.000143032 17 6 -0.025020045 -0.009259654 0.022389191 18 1 0.000878205 0.001080038 0.000142543 19 6 -0.003011677 0.000696870 0.002677130 20 6 -0.003020416 -0.000698423 0.002680345 21 8 0.000906463 -0.000846145 -0.001094007 22 8 0.000901362 0.000846029 -0.001095767 23 8 0.001094142 -0.000000701 -0.005729015 ------------------------------------------------------------------- Cartesian Forces: Max 0.025020045 RMS 0.008454939 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 = 0.000003498 at pt 28 Maximum DWI gradient std dev = 0.003327979 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.20097 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007930 -0.677439 1.456532 2 6 0 -1.261012 -1.322867 0.165903 3 6 0 -1.260924 1.322677 0.166843 4 6 0 -1.007737 0.676355 1.456971 5 1 0 -0.642768 -1.255657 2.301140 6 1 0 -0.642385 1.253927 2.301939 7 6 0 -2.474924 -0.777669 -0.595650 8 1 0 -2.459016 -1.168982 -1.618774 9 1 0 -3.393689 -1.156933 -0.132853 10 6 0 -2.475090 0.778200 -0.594749 11 1 0 -2.459822 1.170724 -1.617415 12 1 0 -3.393673 1.156733 -0.130981 13 1 0 -1.187648 2.410398 0.166603 14 1 0 -1.188122 -2.410617 0.165076 15 6 0 0.171146 0.744970 -0.950717 16 1 0 -0.006478 1.290833 -1.876039 17 6 0 0.171220 -0.745018 -0.950731 18 1 0 -0.005930 -1.290784 -1.876211 19 6 0 1.412538 1.146909 -0.209512 20 6 0 1.412692 -1.146698 -0.209365 21 8 0 1.860397 2.240451 -0.000982 22 8 0 1.860685 -2.240158 -0.000704 23 8 0 1.989490 0.000164 0.346131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465043 0.000000 3 C 2.393275 2.645545 0.000000 4 C 1.353793 2.393302 1.465014 0.000000 5 H 1.086757 2.223956 3.403696 2.139741 0.000000 6 H 2.139745 3.403706 2.223949 1.086758 2.509584 7 C 2.524593 1.533227 2.542960 2.912057 3.460731 8 H 3.435807 2.154986 3.291234 3.869326 4.321110 9 H 2.906529 2.159885 3.284353 3.403124 3.674457 10 C 2.911906 2.543041 1.533191 2.524491 3.984990 11 H 3.869477 3.291712 2.155000 3.435812 4.954198 12 H 3.402375 3.284022 2.159827 2.906036 4.393440 13 H 3.351261 3.733986 1.090186 2.168945 4.277043 14 H 2.168925 1.090190 3.734005 3.351257 2.488797 15 C 3.034521 2.752066 1.906178 2.681685 3.903785 16 H 3.997878 3.546098 2.397502 3.533986 4.933386 17 C 2.681395 1.905800 2.752340 3.034348 3.390869 18 H 3.533748 2.397184 3.546725 3.997919 4.225761 19 C 3.458701 3.659044 2.705539 2.975957 4.037323 20 C 2.975706 2.705652 3.658903 3.458131 3.246447 21 O 4.343470 4.740072 3.257779 3.577460 4.877332 22 O 3.576952 3.257940 4.739864 4.342661 3.540481 23 O 3.267517 3.514066 3.513742 3.267196 3.511115 6 7 8 9 10 6 H 0.000000 7 C 3.985173 0.000000 8 H 4.954051 1.095518 0.000000 9 H 4.394330 1.096427 1.755483 0.000000 10 C 3.460625 1.555869 2.200092 2.191327 0.000000 11 H 4.321034 2.200106 2.339707 2.914450 1.095515 12 H 3.673980 2.191330 2.914801 2.313667 1.096432 13 H 2.488854 3.521631 4.197131 4.205014 2.213873 14 H 4.277019 2.213839 2.517727 2.554411 3.521672 15 C 3.391260 3.073465 3.320733 4.122401 2.670278 16 H 4.226255 3.465735 3.483076 4.528074 2.828169 17 C 3.903536 2.670062 2.746665 3.680650 3.074065 18 H 4.933312 2.828260 2.469563 3.812365 3.466928 19 C 3.246775 4.354936 4.726342 5.330421 3.924029 20 C 4.036457 3.924150 4.120322 4.807001 4.355295 21 O 3.541270 5.315796 5.735749 6.258197 4.613804 22 O 4.876080 4.614146 4.735545 5.366497 5.316232 23 O 3.510537 4.628496 5.001696 5.526927 4.628506 11 12 13 14 15 11 H 0.000000 12 H 1.755494 0.000000 13 H 2.517527 2.554756 0.000000 14 H 4.197679 4.204533 4.821016 0.000000 15 C 2.747316 3.680958 2.422473 3.612525 0.000000 16 H 2.469860 3.812649 2.611699 4.388982 1.088915 17 C 3.322186 4.122755 3.612701 2.422202 1.489988 18 H 3.485338 4.529125 4.389566 2.611218 2.243254 19 C 4.120429 4.806863 2.915276 4.422640 1.500665 20 C 4.727517 5.330392 4.422222 2.915807 2.381060 21 O 4.735131 5.366246 3.057376 5.563585 2.447862 22 O 5.737130 6.258124 5.563092 3.058066 3.559221 23 O 5.002210 5.526639 3.991950 3.992727 2.354342 16 17 18 19 20 16 H 0.000000 17 C 2.243314 0.000000 18 H 2.581616 1.088924 0.000000 19 C 2.193544 2.381105 3.276017 0.000000 20 C 3.276187 1.500740 2.193542 2.293607 0.000000 21 O 2.811198 3.559264 4.412401 1.199957 3.422958 22 O 4.412604 2.447915 2.811244 3.422961 1.199955 23 O 3.253883 2.354411 3.253776 1.398798 1.398773 21 22 23 21 O 0.000000 22 O 4.480609 0.000000 23 O 2.270691 2.270667 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2492283 0.8725809 0.6581028 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 820.3641531458 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= -0.000148 0.000000 0.000155 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.712966535 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-01 8.32D-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= 2.11D-02 5.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.55D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.86D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.74D-10 3.04D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.40D-13 6.81D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.24D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.002177121 0.003076084 0.000132529 2 6 0.026401513 0.008347163 -0.023822998 3 6 0.026393122 -0.008342228 -0.023836460 4 6 0.002171944 -0.003078550 0.000130766 5 1 -0.002722543 -0.000341205 0.000739021 6 1 -0.002723866 0.000341574 0.000739588 7 6 0.001138323 0.000217004 -0.000273812 8 1 -0.000969211 0.000094344 -0.000082425 9 1 0.000916815 -0.000314355 0.001194687 10 6 0.001143193 -0.000221654 -0.000279117 11 1 -0.000967348 -0.000094957 -0.000082430 12 1 0.000917581 0.000313483 0.001193000 13 1 0.000797633 -0.000563169 -0.000924663 14 1 0.000798087 0.000563504 -0.000923921 15 6 -0.026616401 0.009434183 0.024049452 16 1 0.000750118 -0.001154857 0.000303085 17 6 -0.026618172 -0.009431037 0.024035332 18 1 0.000751020 0.001157476 0.000302473 19 6 -0.003504846 0.000654828 0.003247781 20 6 -0.003514418 -0.000656786 0.003250721 21 8 0.000902680 -0.001028154 -0.001267987 22 8 0.000897180 0.001027856 -0.001269480 23 8 0.001480476 -0.000000548 -0.006555141 ------------------------------------------------------------------- Cartesian Forces: Max 0.026618172 RMS 0.008992752 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 = 0.000003952 at pt 28 Maximum DWI gradient std dev = 0.002896339 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.47609 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006727 -0.675808 1.456421 2 6 0 -1.246577 -1.318315 0.152927 3 6 0 -1.246493 1.318128 0.153859 4 6 0 -1.006536 0.674723 1.456859 5 1 0 -0.660628 -1.258243 2.306153 6 1 0 -0.660254 1.256516 2.306956 7 6 0 -2.474208 -0.777546 -0.595803 8 1 0 -2.465377 -1.168403 -1.619333 9 1 0 -3.387627 -1.159043 -0.124913 10 6 0 -2.474371 0.778074 -0.594904 11 1 0 -2.466172 1.170141 -1.617974 12 1 0 -3.387605 1.158837 -0.123051 13 1 0 -1.182283 2.406851 0.160451 14 1 0 -1.182755 -2.407068 0.158930 15 6 0 0.156605 0.749978 -0.937440 16 1 0 -0.002284 1.283683 -1.874273 17 6 0 0.156679 -0.750023 -0.937462 18 1 0 -0.001730 -1.283617 -1.874451 19 6 0 1.410530 1.147245 -0.207627 20 6 0 1.410678 -1.147035 -0.207479 21 8 0 1.860753 2.240001 -0.001526 22 8 0 1.861038 -2.239709 -0.001249 23 8 0 1.990164 0.000164 0.343341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472902 0.000000 3 C 2.393729 2.636443 0.000000 4 C 1.350531 2.393754 1.472874 0.000000 5 H 1.086765 2.232337 3.407828 2.139465 0.000000 6 H 2.139470 3.407840 2.232331 1.086766 2.514759 7 C 2.524970 1.536263 2.541874 2.911454 3.455646 8 H 3.439560 2.156120 3.288271 3.871471 4.321416 9 H 2.898762 2.164869 3.286113 3.396217 3.654647 10 C 2.911304 2.541963 1.536226 2.524867 3.981505 11 H 3.871616 3.288756 2.156133 3.439560 4.955382 12 H 3.395473 3.285795 2.164813 2.898270 4.379465 13 H 3.348603 3.725728 1.090635 2.170674 4.278910 14 H 2.170652 1.090638 3.725744 3.348598 2.490579 15 C 3.019400 2.726840 1.866122 2.662936 3.901502 16 H 3.992747 3.525365 2.379614 3.532109 4.936676 17 C 2.662649 1.865753 2.727109 3.019230 3.383389 18 H 3.531877 2.379309 3.525982 3.992788 4.232286 19 C 3.454809 3.642692 2.686939 2.972541 4.049094 20 C 2.972282 2.687049 3.642547 3.454236 3.258991 21 O 4.341658 4.726624 3.244837 3.577475 4.890855 22 O 3.576962 3.244997 4.726416 4.340849 3.556147 23 O 3.267604 3.500162 3.499839 3.267287 3.530286 6 7 8 9 10 6 H 0.000000 7 C 3.981689 0.000000 8 H 4.955245 1.095656 0.000000 9 H 4.380351 1.096180 1.756110 0.000000 10 C 3.455535 1.555620 2.199616 2.192567 0.000000 11 H 4.321328 2.199632 2.338544 2.916060 1.095653 12 H 3.654165 2.192571 2.916404 2.317880 1.096185 13 H 2.490636 3.518717 4.194807 4.202448 2.212005 14 H 4.278887 2.211971 2.518259 2.549431 3.518760 15 C 3.383777 3.061245 3.319632 4.106841 2.653329 16 H 4.232770 3.463171 3.484902 4.526335 2.829070 17 C 3.901260 2.653122 2.741381 3.659186 3.061838 18 H 4.936607 2.829169 2.479499 3.813227 3.464356 19 C 3.259328 4.352779 4.730517 5.324294 3.921572 20 C 4.048234 3.921690 4.125238 4.799030 4.353131 21 O 3.556938 5.315133 5.740202 6.254135 4.613309 22 O 4.889612 4.613651 4.741704 5.360188 5.315563 23 O 3.529719 4.627898 5.006943 5.521200 4.627906 11 12 13 14 15 11 H 0.000000 12 H 1.756121 0.000000 13 H 2.518058 2.549776 0.000000 14 H 4.195351 4.201971 4.813919 0.000000 15 C 2.742010 3.659483 2.396500 3.600396 0.000000 16 H 2.479783 3.813497 2.606532 4.375964 1.089836 17 C 3.321065 4.107184 3.600568 2.396238 1.500001 18 H 3.487145 4.527376 4.376538 2.606070 2.244675 19 C 4.125339 4.798894 2.905989 4.415045 1.504252 20 C 4.731676 5.324255 4.414626 2.906515 2.388347 21 O 4.741284 5.359938 3.051908 5.557332 2.449535 22 O 5.741569 6.254055 5.556839 3.052596 3.566479 23 O 5.007447 5.520909 3.986227 3.987002 2.358931 16 17 18 19 20 16 H 0.000000 17 C 2.244737 0.000000 18 H 2.567299 1.089845 0.000000 19 C 2.189148 2.388394 3.268312 0.000000 20 C 3.268494 1.504329 2.189143 2.294279 0.000000 21 O 2.809383 3.566524 4.403700 1.199706 3.423010 22 O 4.403916 2.449591 2.809431 3.423011 1.199705 23 O 3.245779 2.359005 3.245664 1.398333 1.398310 21 22 23 21 O 0.000000 22 O 4.479710 0.000000 23 O 2.269923 2.269900 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2523014 0.8754552 0.6593359 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 821.2770417389 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= -0.000173 0.000000 0.000168 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.719182960 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.96D-01 8.39D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-02 5.11D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.49D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.64D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.56D-10 2.69D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.20D-13 6.48D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.11D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002360271 0.002722251 -0.000497562 2 6 0.027225191 0.008520875 -0.024342424 3 6 0.027220350 -0.008517412 -0.024359571 4 6 0.002355054 -0.002724590 -0.000499505 5 1 -0.002921798 -0.000381620 0.000689781 6 1 -0.002923182 0.000382057 0.000690318 7 6 0.001536520 0.000225940 -0.000302950 8 1 -0.001025506 0.000090985 -0.000077685 9 1 0.001021544 -0.000337672 0.001274338 10 6 0.001541628 -0.000231192 -0.000308226 11 1 -0.001023700 -0.000091712 -0.000077679 12 1 0.001022429 0.000336700 0.001272727 13 1 0.000885307 -0.000594588 -0.001002790 14 1 0.000885811 0.000594845 -0.001001930 15 6 -0.027434599 0.009227096 0.025100349 16 1 0.000573559 -0.001202328 0.000474783 17 6 -0.027432758 -0.009221552 0.025082523 18 1 0.000574388 0.001205042 0.000473987 19 6 -0.004008223 0.000589687 0.003817458 20 6 -0.004018329 -0.000591953 0.003819834 21 8 0.000861652 -0.001206294 -0.001442937 22 8 0.000855693 0.001205822 -0.001444150 23 8 0.001868699 -0.000000387 -0.007338689 ------------------------------------------------------------------- Cartesian Forces: Max 0.027434599 RMS 0.009279525 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 = 0.000004363 at pt 19 Maximum DWI gradient std dev = 0.002620728 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 2.75121 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005466 -0.674418 1.455955 2 6 0 -1.232187 -1.313829 0.140114 3 6 0 -1.232104 1.313643 0.141036 4 6 0 -1.005278 0.673331 1.456392 5 1 0 -0.679222 -1.261009 2.310684 6 1 0 -0.678856 1.259285 2.311490 7 6 0 -2.473281 -0.777421 -0.595967 8 1 0 -2.471897 -1.167876 -1.619845 9 1 0 -3.381060 -1.161221 -0.116697 10 6 0 -2.473441 0.777947 -0.595071 11 1 0 -2.472680 1.169608 -1.618486 12 1 0 -3.381032 1.161009 -0.114845 13 1 0 -1.176493 2.403221 0.153979 14 1 0 -1.176961 -2.403437 0.152463 15 6 0 0.142115 0.754694 -0.924029 16 1 0 0.000643 1.276408 -1.871390 17 6 0 0.142191 -0.754736 -0.924062 18 1 0 0.001203 -1.276325 -1.871574 19 6 0 1.408297 1.147535 -0.205483 20 6 0 1.408440 -1.147326 -0.205333 21 8 0 1.861077 2.239492 -0.002128 22 8 0 1.861360 -2.239199 -0.001851 23 8 0 1.990976 0.000164 0.340303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480435 0.000000 3 C 2.394319 2.627472 0.000000 4 C 1.347749 2.394343 1.480409 0.000000 5 H 1.086777 2.240521 3.412020 2.139579 0.000000 6 H 2.139584 3.412032 2.240516 1.086778 2.520294 7 C 2.524970 1.539435 2.540913 2.910651 3.449800 8 H 3.443032 2.157693 3.285684 3.873531 4.321043 9 H 2.890270 2.169539 3.287764 3.388884 3.633465 10 C 2.910502 2.541010 1.539396 2.524866 3.977433 11 H 3.873672 3.286177 2.157705 3.443027 4.956084 12 H 3.388144 3.287455 2.169485 2.889779 4.364532 13 H 3.346080 3.717493 1.091073 2.172122 4.280798 14 H 2.172098 1.091077 3.717507 3.346074 2.492148 15 C 3.003935 2.701832 1.826271 2.643773 3.898849 16 H 3.986126 3.503619 2.360278 3.528415 4.938668 17 C 2.643492 1.825916 2.702094 3.003768 3.375590 18 H 3.528190 2.359988 3.504223 3.986166 4.237274 19 C 3.450527 3.626280 2.668218 2.968509 4.060778 20 C 2.968242 2.668326 3.626129 3.449950 3.271329 21 O 4.339809 4.713237 3.231944 3.577168 4.904664 22 O 3.576651 3.232104 4.713027 4.339000 3.572007 23 O 3.267782 3.486464 3.486141 3.267468 3.550058 6 7 8 9 10 6 H 0.000000 7 C 3.977617 0.000000 8 H 4.955956 1.095803 0.000000 9 H 4.365415 1.095931 1.756723 0.000000 10 C 3.449684 1.555368 2.199179 2.193852 0.000000 11 H 4.320944 2.199198 2.337484 2.917754 1.095800 12 H 3.632977 2.193856 2.918091 2.322231 1.095936 13 H 2.492205 3.515759 4.192524 4.199837 2.210129 14 H 4.280776 2.210095 2.518839 2.544328 3.515803 15 C 3.375972 3.048819 3.318658 4.090878 2.636264 16 H 4.237747 3.459078 3.485864 4.522930 2.828170 17 C 3.898614 2.636068 2.736468 3.637357 3.049407 18 H 4.938606 2.828277 2.488242 3.812157 3.460254 19 C 3.271674 4.350239 4.734707 5.317535 3.918707 20 C 4.059924 3.918824 4.130166 4.790340 4.350583 21 O 3.572800 5.314232 5.744721 6.249638 4.612563 22 O 4.903431 4.612904 4.747921 5.353335 5.314657 23 O 3.549502 4.627184 5.012358 5.515110 4.627190 11 12 13 14 15 11 H 0.000000 12 H 1.756733 0.000000 13 H 2.518638 2.544671 0.000000 14 H 4.193066 4.199365 4.806659 0.000000 15 C 2.737075 3.637642 2.370331 3.587839 0.000000 16 H 2.488513 3.812413 2.599515 4.361651 1.090730 17 C 3.320072 4.091212 3.588007 2.370081 1.509430 18 H 3.488085 4.523959 4.362212 2.599073 2.245604 19 C 4.130260 4.790206 2.896049 4.406936 1.507929 20 C 4.735850 5.317484 4.406514 2.896572 2.395367 21 O 4.747496 5.353087 3.045982 5.550708 2.451398 22 O 5.746075 6.249549 5.550216 3.046667 3.573460 23 O 5.012851 5.514816 3.980233 3.981006 2.363501 16 17 18 19 20 16 H 0.000000 17 C 2.245666 0.000000 18 H 2.552733 1.090740 0.000000 19 C 2.184798 2.395415 3.260502 0.000000 20 C 3.260694 1.508006 2.184792 2.294861 0.000000 21 O 2.807647 3.573504 4.394875 1.199472 3.422968 22 O 4.395104 2.451457 2.807699 3.422967 1.199470 23 O 3.237562 2.363577 3.237441 1.397804 1.397785 21 22 23 21 O 0.000000 22 O 4.478691 0.000000 23 O 2.269080 2.269057 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2555156 0.8784226 0.6605930 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 822.2519551112 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= -0.000197 0.000000 0.000180 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.725513407 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.96D-01 8.43D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-02 5.12D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.39D-07 9.90D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.32D-10 2.31D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.02D-13 6.19D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.09D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002476100 0.002303019 -0.001199300 2 6 0.027188896 0.008397735 -0.024082597 3 6 0.027188468 -0.008396310 -0.024103564 4 6 0.002471032 -0.002305172 -0.001201635 5 1 -0.003058537 -0.000407857 0.000606717 6 1 -0.003059942 0.000408370 0.000607169 7 6 0.001986522 0.000230647 -0.000329574 8 1 -0.001055903 0.000082107 -0.000067534 9 1 0.001112459 -0.000347794 0.001327626 10 6 0.001992013 -0.000236601 -0.000334924 11 1 -0.001054203 -0.000082988 -0.000067545 12 1 0.001113492 0.000346762 0.001326112 13 1 0.000964458 -0.000606130 -0.001062755 14 1 0.000964989 0.000606258 -0.001061772 15 6 -0.027384340 0.008652326 0.025477118 16 1 0.000367412 -0.001217703 0.000640135 17 6 -0.027378333 -0.008643908 0.025455505 18 1 0.000368186 0.001220514 0.000639094 19 6 -0.004493279 0.000507041 0.004354614 20 6 -0.004503537 -0.000509469 0.004356138 21 8 0.000780221 -0.001370945 -0.001610694 22 8 0.000773719 0.001370331 -0.001611624 23 8 0.002240106 -0.000000233 -0.008056711 ------------------------------------------------------------------- Cartesian Forces: Max 0.027384340 RMS 0.009291361 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= -0.0018008895 Current lowest Hessian eigenvalue = 0.0002054085 Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004765 at pt 19 Maximum DWI gradient std dev = 0.002491077 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27512 NET REACTION COORDINATE UP TO THIS POINT = 3.02633 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004150 -0.673247 1.455098 2 6 0 -1.217886 -1.309438 0.127501 3 6 0 -1.217802 1.309252 0.128411 4 6 0 -1.003965 0.672159 1.455533 5 1 0 -0.698681 -1.263941 2.314681 6 1 0 -0.698323 1.262220 2.315491 7 6 0 -2.472094 -0.777294 -0.596144 8 1 0 -2.478593 -1.167420 -1.620290 9 1 0 -3.373909 -1.163440 -0.108143 10 6 0 -2.472251 0.777816 -0.595251 11 1 0 -2.479367 1.169146 -1.618931 12 1 0 -3.373874 1.163221 -0.106300 13 1 0 -1.170186 2.399541 0.147131 14 1 0 -1.170651 -2.399757 0.145621 15 6 0 0.127721 0.759072 -0.910457 16 1 0 0.002277 1.269009 -1.867419 17 6 0 0.127801 -0.759109 -0.910502 18 1 0 0.002842 -1.268908 -1.867611 19 6 0 1.405793 1.147781 -0.203043 20 6 0 1.405930 -1.147574 -0.202893 21 8 0 1.861364 2.238915 -0.002802 22 8 0 1.861644 -2.238623 -0.002525 23 8 0 1.991941 0.000164 0.336961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487593 0.000000 3 C 2.395004 2.618691 0.000000 4 C 1.345406 2.395028 1.487570 0.000000 5 H 1.086792 2.248422 3.416224 2.140051 0.000000 6 H 2.140056 3.416237 2.248419 1.086792 2.526162 7 C 2.524535 1.542685 2.540060 2.909587 3.443069 8 H 3.446186 2.159705 3.283512 3.875469 4.319885 9 H 2.880932 2.173771 3.289219 3.380997 3.610682 10 C 2.909439 2.540164 1.542645 2.524429 3.972661 11 H 3.875606 3.284013 2.159717 3.446176 4.956214 12 H 3.380262 3.288920 2.173720 2.880440 4.348440 13 H 3.343706 3.709338 1.091489 2.173337 4.282721 14 H 2.173312 1.091492 3.709349 3.343699 2.493522 15 C 2.988063 2.677079 1.786722 2.624152 3.895772 16 H 3.977985 3.480933 2.339562 3.522891 4.939346 17 C 2.623880 1.786390 2.677332 2.987900 3.367452 18 H 3.522674 2.339293 3.481520 3.978025 4.240722 19 C 3.445780 3.609830 2.649374 2.963785 4.072364 20 C 2.963512 2.649485 3.609671 3.445199 3.283460 21 O 4.337894 4.699954 3.219123 3.576531 4.918796 22 O 3.576009 3.219285 4.699739 4.337084 3.588135 23 O 3.268069 3.473027 3.472701 3.267757 3.570544 6 7 8 9 10 6 H 0.000000 7 C 3.972845 0.000000 8 H 4.956095 1.095954 0.000000 9 H 4.349321 1.095684 1.757326 0.000000 10 C 3.442947 1.555111 2.198792 2.195162 0.000000 11 H 4.319775 2.198813 2.336566 2.919528 1.095952 12 H 3.610186 2.195166 2.919859 2.326662 1.095688 13 H 2.493579 3.512792 4.190336 4.197189 2.208279 14 H 4.282698 2.208247 2.519486 2.539138 3.512838 15 C 3.367825 3.036158 3.317847 4.074454 2.619076 16 H 4.241181 3.453406 3.485968 4.517797 2.825415 17 C 3.895547 2.618894 2.731997 3.615140 3.036741 18 H 4.939289 2.825530 2.495794 3.809107 3.454572 19 C 3.283811 4.347235 4.738902 5.310019 3.915345 20 C 4.071516 3.915459 4.135085 4.780804 4.347569 21 O 3.588929 5.313043 5.749314 6.244614 4.611510 22 O 4.917574 4.611849 4.754188 5.345858 5.313462 23 O 3.569999 4.626309 5.017943 5.508579 4.626313 11 12 13 14 15 11 H 0.000000 12 H 1.757336 0.000000 13 H 2.519285 2.539479 0.000000 14 H 4.190877 4.196721 4.799298 0.000000 15 C 2.732581 3.615407 2.343969 3.574811 0.000000 16 H 2.496052 3.809347 2.590595 4.346025 1.091580 17 C 3.319241 4.074779 3.574972 2.343737 1.518181 18 H 3.488167 4.518813 4.346572 2.590175 2.245983 19 C 4.135173 4.780671 2.885341 4.398256 1.511621 20 C 4.740030 5.309955 4.397830 2.885861 2.402033 21 O 4.753758 5.345610 3.039502 5.543683 2.453424 22 O 5.750655 6.244514 5.543190 3.040185 3.580084 23 O 5.018428 5.508280 3.973926 3.974697 2.367976 16 17 18 19 20 16 H 0.000000 17 C 2.246042 0.000000 18 H 2.537916 1.091589 0.000000 19 C 2.180527 2.402080 3.252605 0.000000 20 C 3.252808 1.511697 2.180519 2.295354 0.000000 21 O 2.806014 3.580126 4.385936 1.199256 3.422829 22 O 4.386177 2.453486 2.806071 3.422826 1.199254 23 O 3.229244 2.368053 3.229116 1.397211 1.397194 21 22 23 21 O 0.000000 22 O 4.477537 0.000000 23 O 2.268148 2.268125 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2588919 0.8815023 0.6618820 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 823.2980168488 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= -0.000222 0.000000 0.000192 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.731768061 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.96D-01 8.43D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.90D-02 5.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D-07 9.49D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.07D-10 2.43D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.84D-13 6.58D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.04D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002508927 0.001854625 -0.001921609 2 6 0.026211753 0.007946932 -0.023000110 3 6 0.026216324 -0.007947991 -0.023024628 4 6 0.002504247 -0.001856509 -0.001924581 5 1 -0.003124268 -0.000415925 0.000494778 6 1 -0.003125645 0.000416514 0.000495079 7 6 0.002462533 0.000229137 -0.000346177 8 1 -0.001056410 0.000067425 -0.000051620 9 1 0.001181623 -0.000341259 0.001348703 10 6 0.002468552 -0.000235881 -0.000351703 11 1 -0.001054869 -0.000068495 -0.000051671 12 1 0.001182836 0.000340210 0.001347308 13 1 0.001025633 -0.000592858 -0.001097065 14 1 0.001026151 0.000592803 -0.001095950 15 6 -0.026387029 0.007730681 0.025100172 16 1 0.000154335 -0.001200029 0.000781151 17 6 -0.026376656 -0.007719135 0.025075028 18 1 0.000155071 0.001202945 0.000779818 19 6 -0.004921915 0.000411536 0.004823680 20 6 -0.004931899 -0.000413880 0.004824077 21 8 0.000654072 -0.001511789 -0.001760844 22 8 0.000646941 0.001511054 -0.001761496 23 8 0.002579693 -0.000000110 -0.008682338 ------------------------------------------------------------------- Cartesian Forces: Max 0.026387029 RMS 0.009006458 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 = 0.000005177 at pt 19 Maximum DWI gradient std dev = 0.002489652 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27511 NET REACTION COORDINATE UP TO THIS POINT = 3.30144 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002784 -0.672275 1.453799 2 6 0 -1.203736 -1.305190 0.115139 3 6 0 -1.203648 1.305002 0.116035 4 6 0 -1.002601 0.671187 1.454232 5 1 0 -0.719212 -1.267024 2.318095 6 1 0 -0.718864 1.265307 2.318907 7 6 0 -2.470587 -0.777164 -0.596333 8 1 0 -2.485492 -1.167063 -1.620642 9 1 0 -3.366077 -1.165656 -0.099173 10 6 0 -2.470741 0.777683 -0.595443 11 1 0 -2.486256 1.168782 -1.619283 12 1 0 -3.366033 1.165431 -0.097339 13 1 0 -1.163275 2.395862 0.139851 14 1 0 -1.163736 -2.396079 0.138349 15 6 0 0.113486 0.763055 -0.896694 16 1 0 0.002627 1.261457 -1.862391 17 6 0 0.113573 -0.763084 -0.896754 18 1 0 0.003197 -1.261336 -1.862594 19 6 0 1.402960 1.147982 -0.200256 20 6 0 1.403092 -1.147776 -0.200106 21 8 0 1.861601 2.238259 -0.003563 22 8 0 1.861878 -2.237967 -0.003287 23 8 0 1.993085 0.000164 0.333226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494313 0.000000 3 C 2.395743 2.610192 0.000000 4 C 1.343462 2.395765 1.494294 0.000000 5 H 1.086806 2.255933 3.420390 2.140848 0.000000 6 H 2.140852 3.420401 2.255934 1.086807 2.532332 7 C 2.523586 1.545935 2.539295 2.908181 3.435282 8 H 3.448974 2.162155 3.281810 3.877238 4.317798 9 H 2.870592 2.177411 3.290375 3.372399 3.585994 10 C 2.908035 2.539407 1.545895 2.523478 3.967037 11 H 3.877372 3.282318 2.162167 3.448960 4.955657 12 H 3.371667 3.290082 2.177365 2.870097 4.330914 13 H 3.341509 3.701355 1.091866 2.174378 4.284702 14 H 2.174353 1.091869 3.701363 3.341501 2.494726 15 C 2.971708 2.652643 1.747618 2.604025 3.892233 16 H 3.968286 3.457400 2.317578 3.515522 4.938698 17 C 2.603766 1.747315 2.652884 2.971551 3.358980 18 H 3.515316 2.317334 3.457967 3.968325 4.242648 19 C 3.440470 3.593381 2.630418 2.958275 4.083866 20 C 2.957996 2.630534 3.593209 3.439886 3.295410 21 O 4.335875 4.686833 3.206403 3.575547 4.933326 22 O 3.575022 3.206569 4.686611 4.335064 3.604660 23 O 3.268499 3.459938 3.459606 3.268190 3.591939 6 7 8 9 10 6 H 0.000000 7 C 3.967222 0.000000 8 H 4.955547 1.096108 0.000000 9 H 4.331793 1.095444 1.757925 0.000000 10 C 3.435154 1.554847 2.198473 2.196470 0.000000 11 H 4.317676 2.198495 2.335846 2.921373 1.096105 12 H 3.585488 2.196473 2.921700 2.331088 1.095448 13 H 2.494782 3.509862 4.188320 4.194506 2.206497 14 H 4.284681 2.206468 2.520231 2.533902 3.509911 15 C 3.359338 3.023231 3.317249 4.057503 2.601767 16 H 4.243091 3.446109 3.485239 4.510874 2.820770 17 C 3.892017 2.601602 2.728068 3.592515 3.023810 18 H 4.938648 2.820895 2.502199 3.804053 3.447265 19 C 3.295767 4.343666 4.743099 5.301590 3.911375 20 C 4.083024 3.911488 4.139973 4.770270 4.343991 21 O 3.605454 5.311498 5.753988 6.238942 4.610075 22 O 4.932114 4.610412 4.760494 5.337655 5.311909 23 O 3.591404 4.625223 5.023711 5.501520 4.625224 11 12 13 14 15 11 H 0.000000 12 H 1.757934 0.000000 13 H 2.520031 2.534239 0.000000 14 H 4.188861 4.194044 4.791941 0.000000 15 C 2.728627 3.592760 2.317456 3.561283 0.000000 16 H 2.502445 3.804275 2.579763 4.329080 1.092367 17 C 3.318624 4.057819 3.561436 2.317246 1.526139 18 H 3.487413 4.511877 4.329611 2.579369 2.245725 19 C 4.140057 4.770135 2.873749 4.388957 1.515236 20 C 4.744210 5.301513 4.388527 2.874268 2.408234 21 O 4.760062 5.337407 3.032372 5.536234 2.455569 22 O 5.755315 6.238832 5.535739 3.033052 3.586250 23 O 5.024187 5.501216 3.967287 3.968057 2.372256 16 17 18 19 20 16 H 0.000000 17 C 2.245781 0.000000 18 H 2.522793 1.092375 0.000000 19 C 2.176351 2.408278 3.244613 0.000000 20 C 3.244826 1.515310 2.176343 2.295757 0.000000 21 O 2.804491 3.586287 4.376851 1.199060 3.422585 22 O 4.377106 2.455633 2.804555 3.422580 1.199058 23 O 3.220795 2.372333 3.220661 1.396544 1.396531 21 22 23 21 O 0.000000 22 O 4.476226 0.000000 23 O 2.267109 2.267088 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2624558 0.8847177 0.6632113 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 824.4256161376 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= -0.000247 0.000000 0.000202 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.737742794 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 8.40D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.83D-02 5.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-04 1.52D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.91D-07 8.98D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.83D-10 2.47D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-13 6.76D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.98D-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 0.002438366 0.001406164 -0.002604375 2 6 0.024229226 0.007141965 -0.021061211 3 6 0.024238839 -0.007145726 -0.021088464 4 6 0.002434351 -0.001407735 -0.002608190 5 1 -0.003109542 -0.000401427 0.000360344 6 1 -0.003110817 0.000402115 0.000360437 7 6 0.002924873 0.000217068 -0.000342925 8 1 -0.001022786 0.000046915 -0.000029609 9 1 0.001218843 -0.000314817 0.001330717 10 6 0.002931541 -0.000224690 -0.000348721 11 1 -0.001021442 -0.000048195 -0.000029718 12 1 0.001220261 0.000313807 0.001329468 13 1 0.001057137 -0.000550027 -0.001096315 14 1 0.001057588 0.000549767 -0.001095067 15 6 -0.024372613 0.006490316 0.023884200 16 1 -0.000041214 -0.001148950 0.000880268 17 6 -0.024358296 -0.006475723 0.023856315 18 1 -0.000040497 0.001151987 0.000878621 19 6 -0.005243414 0.000305815 0.005183503 20 6 -0.005252634 -0.000307857 0.005182524 21 8 0.000477112 -0.001616663 -0.001879894 22 8 0.000469229 0.001615906 -0.001880294 23 8 0.002875888 -0.000000013 -0.009181615 ------------------------------------------------------------------- Cartesian Forces: Max 0.024372613 RMS 0.008405763 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 = 0.000005599 at pt 19 Maximum DWI gradient std dev = 0.002654968 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27510 NET REACTION COORDINATE UP TO THIS POINT = 3.57655 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001378 -0.671483 1.451990 2 6 0 -1.189824 -1.301157 0.103102 3 6 0 -1.189729 1.300966 0.103980 4 6 0 -1.001198 0.670394 1.452420 5 1 0 -0.741147 -1.270236 2.320869 6 1 0 -0.740807 1.268524 2.321681 7 6 0 -2.468679 -0.777034 -0.596527 8 1 0 -2.492628 -1.166848 -1.620860 9 1 0 -3.357443 -1.167804 -0.089684 10 6 0 -2.468828 0.777548 -0.595641 11 1 0 -2.493383 1.168557 -1.619502 12 1 0 -3.357388 1.167571 -0.087859 13 1 0 -1.155666 2.392265 0.132087 14 1 0 -1.156125 -2.392485 0.130594 15 6 0 0.099507 0.766563 -0.882707 16 1 0 0.001743 1.253687 -1.856338 17 6 0 0.099604 -0.766582 -0.882784 18 1 0 0.002318 -1.253543 -1.856553 19 6 0 1.399725 1.148133 -0.197044 20 6 0 1.399852 -1.147927 -0.196896 21 8 0 1.861766 2.237508 -0.004436 22 8 0 1.862039 -2.237217 -0.004160 23 8 0 1.994457 0.000164 0.328965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500500 0.000000 3 C 2.396490 2.602123 0.000000 4 C 1.341877 2.396508 1.500486 0.000000 5 H 1.086819 2.262909 3.424456 2.141932 0.000000 6 H 2.141936 3.424466 2.262914 1.086819 2.538760 7 C 2.522010 1.549082 2.538604 2.906327 3.426195 8 H 3.451321 2.165036 3.280659 3.878772 4.314580 9 H 2.859044 2.180257 3.291096 3.362878 3.558969 10 C 2.906182 2.538721 1.549042 2.521900 3.960344 11 H 3.878903 3.281176 2.165049 3.451303 4.954247 12 H 3.362147 3.290807 2.180216 2.858544 4.311564 13 H 3.339537 3.693694 1.092192 2.175312 4.286783 14 H 2.175288 1.092194 3.693700 3.339529 2.495787 15 C 2.954781 2.628622 1.709171 2.583334 3.888206 16 H 3.956964 3.433141 2.294490 3.506280 4.936712 17 C 2.583093 1.708907 2.628847 2.954631 3.350212 18 H 3.506089 2.294279 3.433684 3.957005 4.243098 19 C 3.434474 3.576991 2.611368 2.951846 4.095330 20 C 2.951563 2.611493 3.576805 3.433886 3.307261 21 O 4.333705 4.673961 3.193819 3.574190 4.948381 22 O 3.573661 3.193991 4.673727 4.332892 3.621794 23 O 3.269147 3.447332 3.446991 3.268839 3.614572 6 7 8 9 10 6 H 0.000000 7 C 3.960529 0.000000 8 H 4.954144 1.096260 0.000000 9 H 4.312442 1.095213 1.758523 0.000000 10 C 3.426059 1.554582 2.198253 2.197731 0.000000 11 H 4.314445 2.198275 2.335406 2.923273 1.096258 12 H 3.558450 2.197734 2.923596 2.335375 1.095217 13 H 2.495842 3.507042 4.186595 4.191789 2.204835 14 H 4.286763 2.204809 2.521114 2.528669 3.507095 15 C 3.350551 3.010011 3.316943 4.039945 2.584351 16 H 4.243518 3.437141 3.483723 4.502089 2.814212 17 C 3.888000 2.584207 2.724818 3.569475 3.010586 18 H 4.936669 2.814348 2.507553 3.796995 3.438284 19 C 3.307620 4.339401 4.747294 5.292044 3.906650 20 C 4.094495 3.906763 4.144807 4.758544 4.339716 21 O 3.622587 5.309500 5.758751 6.232460 4.608151 22 O 4.947177 4.608487 4.766816 5.328597 5.309903 23 O 3.614046 4.623868 5.029679 5.493837 4.623866 11 12 13 14 15 11 H 0.000000 12 H 1.758532 0.000000 13 H 2.520914 2.528998 0.000000 14 H 4.187137 4.191333 4.784750 0.000000 15 C 2.725352 3.569693 2.290889 3.547248 0.000000 16 H 2.507786 3.797196 2.567059 4.310815 1.093072 17 C 3.318297 4.040253 3.547391 2.290709 1.533145 18 H 3.485870 4.503077 4.311327 2.566697 2.244694 19 C 4.144887 4.758405 2.861157 4.379005 1.518650 20 C 4.748387 5.291951 4.378569 2.861676 2.413816 21 O 4.766383 5.328347 3.024480 5.528357 2.457763 22 O 5.760063 6.232335 5.527858 3.025158 3.591804 23 O 5.030147 5.493526 3.960327 3.961097 2.376206 16 17 18 19 20 16 H 0.000000 17 C 2.244743 0.000000 18 H 2.507230 1.093079 0.000000 19 C 2.172268 2.413853 3.236474 0.000000 20 C 3.236697 1.518720 2.172261 2.296060 0.000000 21 O 2.803057 3.591834 4.367531 1.198882 3.422219 22 O 4.367800 2.457830 2.803130 3.422211 1.198881 23 O 3.212130 2.376280 3.211992 1.395788 1.395779 21 22 23 21 O 0.000000 22 O 4.474725 0.000000 23 O 2.265938 2.265917 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2662410 0.8880985 0.6645909 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 825.6473575152 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 0.000214 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.743221227 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 8.34D-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= 1.77D-02 5.05D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-04 1.49D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.72D-07 8.36D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.62D-10 2.51D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.50D-13 7.14D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.04D-16 2.09D-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 0.002235962 0.000978494 -0.003173642 2 6 0.021202420 0.005966043 -0.018251171 3 6 0.021216222 -0.005972339 -0.018279514 4 6 0.002232923 -0.000979691 -0.003178440 5 1 -0.003002318 -0.000358988 0.000211474 6 1 -0.003003410 0.000359780 0.000211296 7 6 0.003317373 0.000187806 -0.000307004 8 1 -0.000949803 0.000021158 -0.000001533 9 1 0.001211062 -0.000265562 0.001264851 10 6 0.003324787 -0.000196369 -0.000313132 11 1 -0.000948673 -0.000022655 -0.000001712 12 1 0.001212695 0.000264641 0.001263761 13 1 0.001044878 -0.000474124 -0.001049012 14 1 0.001045219 0.000473651 -0.001047655 15 6 -0.021288752 0.004974200 0.021742897 16 1 -0.000192935 -0.001063875 0.000920628 17 6 -0.021271831 -0.004957121 0.021713802 18 1 -0.000192227 0.001067031 0.000918700 19 6 -0.005390787 0.000190953 0.005381459 20 6 -0.005398800 -0.000192370 0.005378905 21 8 0.000241493 -0.001669418 -0.001948990 22 8 0.000232761 0.001668713 -0.001949180 23 8 0.003121741 0.000000042 -0.009506788 ------------------------------------------------------------------- Cartesian Forces: Max 0.021742897 RMS 0.007476290 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 = 0.000006005 at pt 19 Maximum DWI gradient std dev = 0.003075156 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27509 NET REACTION COORDINATE UP TO THIS POINT = 3.85163 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999963 -0.670856 1.449563 2 6 0 -1.176288 -1.297464 0.091509 3 6 0 -1.176183 1.297268 0.092368 4 6 0 -0.999785 0.669766 1.449990 5 1 0 -0.765023 -1.273530 2.322939 6 1 0 -0.764690 1.271826 2.323749 7 6 0 -2.466252 -0.776912 -0.596709 8 1 0 -2.500038 -1.166841 -1.620879 9 1 0 -3.347852 -1.169767 -0.079543 10 6 0 -2.466395 0.777419 -0.595828 11 1 0 -2.500784 1.168537 -1.619523 12 1 0 -3.347782 1.169527 -0.077726 13 1 0 -1.147261 2.388887 0.123797 14 1 0 -1.147718 -2.389111 0.122316 15 6 0 0.085947 0.769471 -0.868454 16 1 0 -0.000251 1.245579 -1.849281 17 6 0 0.086056 -0.769478 -0.868552 18 1 0 0.000331 -1.245409 -1.849513 19 6 0 1.395987 1.148220 -0.193289 20 6 0 1.396108 -1.148016 -0.193142 21 8 0 1.861814 2.236637 -0.005458 22 8 0 1.862083 -2.236346 -0.005181 23 8 0 1.996155 0.000164 0.323954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506001 0.000000 3 C 2.397195 2.594732 0.000000 4 C 1.340622 2.397210 1.505993 0.000000 5 H 1.086830 2.269139 3.428339 2.143258 0.000000 6 H 2.143261 3.428346 2.269149 1.086831 2.545356 7 C 2.519619 1.551974 2.537977 2.903856 3.415429 8 H 3.453092 2.168328 3.280190 3.879964 4.309915 9 H 2.845990 2.182030 3.291195 3.352130 3.528979 10 C 2.903713 2.538099 1.551936 2.519505 3.952248 11 H 3.880093 3.280713 2.168343 3.453069 4.951724 12 H 3.351399 3.290907 2.181993 2.845482 4.289798 13 H 3.337871 3.686607 1.092454 2.176216 4.289013 14 H 2.176193 1.092455 3.686611 3.337863 2.496741 15 C 2.937167 2.605185 1.671742 2.562019 3.883683 16 H 3.943922 3.408342 2.270570 3.495113 4.933377 17 C 2.561801 1.671526 2.605389 2.937024 3.341260 18 H 3.494940 2.270398 3.408855 3.943963 4.242159 19 C 3.427620 3.560770 2.592271 2.944317 4.106853 20 C 2.944031 2.592409 3.560563 3.427027 3.319172 21 O 4.331325 4.661474 3.181416 3.572417 4.964170 22 O 3.571883 3.181595 4.661223 4.330507 3.639896 23 O 3.270167 3.435443 3.435089 3.269859 3.639003 6 7 8 9 10 6 H 0.000000 7 C 3.952431 0.000000 8 H 4.951628 1.096408 0.000000 9 H 4.290678 1.094995 1.759123 0.000000 10 C 3.415285 1.554331 2.198183 2.198874 0.000000 11 H 4.309766 2.198207 2.335379 2.925188 1.096407 12 H 3.528443 2.198878 2.925511 2.339295 1.094998 13 H 2.496793 3.504447 4.185344 4.189029 2.203362 14 H 4.288994 2.203342 2.522190 2.523517 3.504504 15 C 3.341573 2.996475 3.317042 4.021691 2.566874 16 H 4.242551 3.426451 3.481505 4.491358 2.805742 17 C 3.883487 2.566755 2.722458 3.546053 2.997045 18 H 4.933340 2.805893 2.512029 3.787986 3.427579 19 C 3.319531 4.334255 4.751477 5.281099 3.900965 20 C 4.106023 3.901078 4.149547 4.745369 4.334557 21 O 3.640685 5.306902 5.763593 6.224926 4.605568 22 O 4.962975 4.605902 4.773093 5.318509 5.307294 23 O 3.638485 4.622179 5.035874 5.485432 4.622173 11 12 13 14 15 11 H 0.000000 12 H 1.759132 0.000000 13 H 2.521992 2.523835 0.000000 14 H 4.185887 4.188580 4.777998 0.000000 15 C 2.722965 3.546237 2.264481 3.532732 0.000000 16 H 2.512248 3.788160 2.552611 4.291252 1.093677 17 C 3.318374 4.021989 3.532859 2.264338 1.538949 18 H 3.483620 4.492327 4.291739 2.552289 2.242665 19 C 4.149624 4.745224 2.847438 4.368381 1.521678 20 C 4.752552 5.280987 4.367935 2.847960 2.418537 21 O 4.772663 5.318255 3.015695 5.520068 2.459887 22 O 5.764888 6.224783 5.519562 3.016370 3.596503 23 O 5.036334 5.485109 3.953116 3.953888 2.379614 16 17 18 19 20 16 H 0.000000 17 C 2.242706 0.000000 18 H 2.490988 1.093684 0.000000 19 C 2.168240 2.418566 3.228064 0.000000 20 C 3.228298 1.521744 2.168235 2.296236 0.000000 21 O 2.801636 3.596523 4.357787 1.198719 3.421693 22 O 4.358072 2.459955 2.801721 3.421684 1.198718 23 O 3.203068 2.379684 3.202925 1.394911 1.394906 21 22 23 21 O 0.000000 22 O 4.472984 0.000000 23 O 2.264591 2.264571 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2702944 0.8916849 0.6660328 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 826.9791688317 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= -0.000306 0.000000 0.000227 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.747980203 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 8.26D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.73D-02 4.90D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.23D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.56D-07 7.75D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.43D-10 2.54D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.34D-13 7.85D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.86D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001860553 0.000585998 -0.003530911 2 6 0.017144342 0.004427496 -0.014599391 3 6 0.017160213 -0.004435583 -0.014626191 4 6 0.001858778 -0.000586798 -0.003536634 5 1 -0.002785155 -0.000281565 0.000057841 6 1 -0.002785979 0.000282464 0.000057355 7 6 0.003562631 0.000134297 -0.000223978 8 1 -0.000830448 -0.000007871 0.000031829 9 1 0.001141049 -0.000191781 0.001139245 10 6 0.003570797 -0.000143835 -0.000230451 11 1 -0.000829512 0.000006176 0.000031570 12 1 0.001142858 0.000191000 0.001138297 13 1 0.000972096 -0.000363967 -0.000941699 14 1 0.000972326 0.000363333 -0.000940313 15 6 -0.017131747 0.003261464 0.018604652 16 1 -0.000272833 -0.000942608 0.000886709 17 6 -0.017114764 -0.003243096 0.018576832 18 1 -0.000272155 0.000945838 0.000884631 19 6 -0.005269769 0.000065724 0.005344058 20 6 -0.005276233 -0.000066217 0.005339857 21 8 -0.000061879 -0.001644722 -0.001939425 22 8 -0.000071545 0.001644196 -0.001939494 23 8 0.003316375 0.000000057 -0.009584388 ------------------------------------------------------------------- Cartesian Forces: Max 0.018604652 RMS 0.006220542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006294 at pt 19 Maximum DWI gradient std dev = 0.003953464 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27504 NET REACTION COORDINATE UP TO THIS POINT = 4.12667 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998636 -0.670385 1.446351 2 6 0 -1.163379 -1.294343 0.080585 3 6 0 -1.163260 1.294140 0.081422 4 6 0 -0.998459 0.669294 1.446772 5 1 0 -0.791733 -1.276793 2.324237 6 1 0 -0.791407 1.275098 2.325042 7 6 0 -2.463118 -0.776816 -0.596835 8 1 0 -2.507729 -1.167150 -1.620587 9 1 0 -3.337125 -1.171330 -0.068590 10 6 0 -2.463254 0.777315 -0.595960 11 1 0 -2.508466 1.168827 -1.619234 12 1 0 -3.337036 1.171082 -0.066781 13 1 0 -1.137973 2.385969 0.114991 14 1 0 -1.138427 -2.386200 0.113524 15 6 0 0.073119 0.771578 -0.853900 16 1 0 -0.003054 1.236941 -1.841236 17 6 0 0.073242 -0.771569 -0.854020 18 1 0 -0.002465 -1.236738 -1.841490 19 6 0 1.391606 1.148211 -0.188794 20 6 0 1.391722 -1.148006 -0.188652 21 8 0 1.861651 2.235610 -0.006682 22 8 0 1.861913 -2.235319 -0.006406 23 8 0 1.998388 0.000164 0.317781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510556 0.000000 3 C 2.397810 2.588483 0.000000 4 C 1.339679 2.397820 1.510554 0.000000 5 H 1.086841 2.274292 3.431902 2.144746 0.000000 6 H 2.144748 3.431906 2.274306 1.086842 2.551891 7 C 2.516077 1.554365 2.537425 2.900482 3.402377 8 H 3.454019 2.171967 3.280606 3.880608 4.303289 9 H 2.830992 2.182327 3.290400 3.339697 3.495105 10 C 2.900340 2.537549 1.554329 2.515959 3.942194 11 H 3.880734 3.281135 2.171984 3.453991 4.947645 12 H 3.338965 3.290110 2.182295 2.830473 4.264696 13 H 3.336650 3.680561 1.092638 2.177172 4.291443 14 H 2.177152 1.092638 3.680564 3.336643 2.497645 15 C 2.918745 2.582677 1.636011 2.540046 3.878704 16 H 3.929034 3.383364 2.246323 3.481961 4.928696 17 C 2.539856 1.635852 2.582856 2.918608 3.332379 18 H 3.481812 2.246200 3.383841 3.929076 4.240027 19 C 3.419685 3.544938 2.573257 2.935447 4.118609 20 C 2.935161 2.573412 3.544708 3.419088 3.331467 21 O 4.328666 4.649623 3.169260 3.570168 4.981025 22 O 3.569630 3.169447 4.649351 4.327844 3.659577 23 O 3.271920 3.424731 3.424363 3.271613 3.666233 6 7 8 9 10 6 H 0.000000 7 C 3.942377 0.000000 8 H 4.947557 1.096548 0.000000 9 H 4.265578 1.094793 1.759719 0.000000 10 C 3.402222 1.554131 2.198359 2.199769 0.000000 11 H 4.303127 2.198382 2.335977 2.927030 1.096547 12 H 3.494548 2.199773 2.927353 2.342413 1.094796 13 H 2.497692 3.502274 4.184868 4.186209 2.202179 14 H 4.291425 2.202165 2.523532 2.518600 3.502336 15 C 3.332658 2.982634 3.317718 4.002670 2.549462 16 H 4.240381 3.414040 3.478755 4.478624 2.795453 17 C 3.878517 2.549371 2.721308 3.522401 2.983194 18 H 4.928665 2.795622 2.515946 3.777222 3.415148 19 C 3.331819 4.327947 4.755600 5.268359 3.894007 20 C 4.117784 3.894122 4.154097 4.730428 4.328233 21 O 3.660360 5.303453 5.768443 6.215974 4.602029 22 O 4.979837 4.602361 4.779156 5.307158 5.303829 23 O 3.665721 4.620093 5.042319 5.476256 4.620080 11 12 13 14 15 11 H 0.000000 12 H 1.759728 0.000000 13 H 2.523336 2.518903 0.000000 14 H 4.185412 4.185767 4.772170 0.000000 15 C 2.721787 3.522544 2.238694 3.517857 0.000000 16 H 2.516151 3.777362 2.536756 4.270517 1.094166 17 C 3.319022 4.002953 3.517964 2.238597 1.543147 18 H 3.480831 4.479571 4.270973 2.536484 2.239282 19 C 4.154172 4.730271 2.832508 4.357124 1.524016 20 C 4.756654 5.268224 4.356666 2.833036 2.421998 21 O 4.778731 5.306899 3.005853 5.511447 2.461709 22 O 5.769717 6.215809 5.510931 3.006524 3.599925 23 O 5.042771 5.475919 3.945878 3.946653 2.382137 16 17 18 19 20 16 H 0.000000 17 C 2.239315 0.000000 18 H 2.473680 1.094172 0.000000 19 C 2.164142 2.422017 3.219134 0.000000 20 C 3.219380 1.524077 2.164141 2.296218 0.000000 21 O 2.800009 3.599932 4.347258 1.198559 3.420936 22 O 4.347562 2.461779 2.800108 3.420925 1.198558 23 O 3.193234 2.382200 3.193086 1.393849 1.393848 21 22 23 21 O 0.000000 22 O 4.470929 0.000000 23 O 2.263005 2.262986 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2746804 0.8955290 0.6675475 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 828.4402393187 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= -0.000344 0.000000 0.000244 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.751804736 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 8.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-02 4.75D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.44D-07 8.57D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.27D-10 2.41D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.17D-13 8.16D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.76D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001252912 0.000239245 -0.003531081 2 6 0.012194401 0.002598750 -0.010244058 3 6 0.012208825 -0.002607136 -0.010265730 4 6 0.001252574 -0.000239661 -0.003537298 5 1 -0.002430529 -0.000160495 -0.000089076 6 1 -0.002431019 0.000161473 -0.000089851 7 6 0.003548264 0.000052580 -0.000083112 8 1 -0.000655892 -0.000035237 0.000067382 9 1 0.000986644 -0.000095588 0.000937841 10 6 0.003556913 -0.000063037 -0.000089845 11 1 -0.000655076 0.000033393 0.000067029 12 1 0.000988491 0.000094980 0.000936955 13 1 0.000819789 -0.000224072 -0.000760243 14 1 0.000819997 0.000223395 -0.000758998 15 6 -0.012028330 0.001515657 0.014459137 16 1 -0.000253866 -0.000779274 0.000766684 17 6 -0.012014950 -0.001497927 0.014436017 18 1 -0.000253314 0.000782426 0.000764723 19 6 -0.004740750 -0.000070054 0.004958294 20 6 -0.004745591 0.000070744 0.004952629 21 8 -0.000439422 -0.001498645 -0.001802929 22 8 -0.000450041 0.001498453 -0.001803048 23 8 0.003469968 0.000000030 -0.009291421 ------------------------------------------------------------------- Cartesian Forces: Max 0.014459137 RMS 0.004680609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006224 at pt 28 Maximum DWI gradient std dev = 0.005800125 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27492 NET REACTION COORDINATE UP TO THIS POINT = 4.40160 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997723 -0.670077 1.442110 2 6 0 -1.151617 -1.292268 0.070805 3 6 0 -1.151482 1.292055 0.071620 4 6 0 -0.997545 0.668986 1.442524 5 1 0 -0.822765 -1.279691 2.324734 6 1 0 -0.822443 1.278008 2.325529 7 6 0 -2.458965 -0.776794 -0.596802 8 1 0 -2.515522 -1.167940 -1.619785 9 1 0 -3.325169 -1.172042 -0.056759 10 6 0 -2.459091 0.777279 -0.595935 11 1 0 -2.516249 1.169590 -1.618437 12 1 0 -3.325056 1.171787 -0.054963 13 1 0 -1.127858 2.383998 0.105903 14 1 0 -1.128308 -2.384237 0.104451 15 6 0 0.061696 0.772564 -0.839058 16 1 0 -0.005863 1.227534 -1.832245 17 6 0 0.061831 -0.772535 -0.839202 18 1 0 -0.005269 -1.227288 -1.832526 19 6 0 1.386445 1.148019 -0.183258 20 6 0 1.386556 -1.147813 -0.183123 21 8 0 1.861040 2.234395 -0.008184 22 8 0 1.861291 -2.234104 -0.007908 23 8 0 2.001693 0.000164 0.309610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513699 0.000000 3 C 2.398301 2.584323 0.000000 4 C 1.339063 2.398305 1.513701 0.000000 5 H 1.086860 2.277828 3.434888 2.146202 0.000000 6 H 2.146203 3.434888 2.277843 1.086861 2.557699 7 C 2.510733 1.555818 2.537013 2.895666 3.386064 8 H 3.453517 2.175727 3.282229 3.880243 4.293849 9 H 2.813465 2.180609 3.288339 3.324916 3.456171 10 C 2.895524 2.537135 1.555784 2.510609 3.929248 11 H 3.880367 3.282758 2.175747 3.453484 4.941201 12 H 3.324180 3.288042 2.180575 2.812932 4.234874 13 H 3.336129 3.676510 1.092736 2.178257 4.294055 14 H 2.178240 1.092736 3.676512 3.336122 2.498607 15 C 2.899536 2.561935 1.603435 2.517605 3.873448 16 H 3.912303 3.359130 2.222905 3.466918 4.922802 17 C 2.517447 1.603338 2.562081 2.899402 3.324186 18 H 3.466798 2.222837 3.359563 3.912341 4.237199 19 C 3.410505 3.530057 2.554757 2.925072 4.130909 20 C 2.924790 2.554931 3.529800 3.409900 3.344823 21 O 4.325717 4.638932 3.157477 3.567431 4.999411 22 O 3.566888 3.157668 4.638634 4.324884 3.681886 23 O 3.275404 3.416251 3.415866 3.275094 3.698151 6 7 8 9 10 6 H 0.000000 7 C 3.929432 0.000000 8 H 4.941121 1.096671 0.000000 9 H 4.235762 1.094613 1.760283 0.000000 10 C 3.385897 1.554073 2.198938 2.200148 0.000000 11 H 4.293670 2.198961 2.337531 2.928555 1.096671 12 H 3.455589 2.200152 2.928879 2.343830 1.094615 13 H 2.498646 3.500892 4.185675 4.183307 2.201433 14 H 4.294040 2.201426 2.525219 2.514279 3.500958 15 C 3.324422 2.968658 3.319208 3.983006 2.532488 16 H 4.237503 3.400200 3.475892 4.464091 2.783796 17 C 3.873266 2.532428 2.721839 3.499085 2.969201 18 H 4.922773 2.783987 2.519951 3.765387 3.401277 19 C 3.345159 4.320081 4.759477 5.253379 3.885344 20 C 4.130087 3.885463 4.158199 4.713482 4.320346 21 O 3.682658 5.298695 5.772992 6.205073 4.596974 22 O 4.998228 4.597300 4.784490 5.294311 5.299047 23 O 3.697642 4.617653 5.048987 5.466603 4.617631 11 12 13 14 15 11 H 0.000000 12 H 1.760291 0.000000 13 H 2.525027 2.514560 0.000000 14 H 4.186217 4.182872 4.768235 0.000000 15 C 2.722289 3.499181 2.214657 3.503101 0.000000 16 H 2.520140 3.765485 2.520456 4.249184 1.094524 17 C 3.320475 3.983268 3.503182 2.214610 1.545099 18 H 3.477913 4.465005 4.249600 2.520243 2.234026 19 C 4.158271 4.713307 2.816554 4.345526 1.525123 20 C 4.760501 5.253214 4.345055 2.817088 2.423500 21 O 4.784075 5.294044 2.994813 5.502785 2.462709 22 O 5.774235 6.204877 5.502257 2.995475 3.601306 23 O 5.049428 5.466248 3.939321 3.940097 2.383197 16 17 18 19 20 16 H 0.000000 17 C 2.234053 0.000000 18 H 2.454822 1.094529 0.000000 19 C 2.159630 2.423508 3.209211 0.000000 20 C 3.209472 1.525178 2.159635 2.295832 0.000000 21 O 2.797551 3.601301 4.335271 1.198375 3.419805 22 O 4.335598 2.462781 2.797669 3.419792 1.198375 23 O 3.181865 2.383253 3.181710 1.392487 1.392491 21 22 23 21 O 0.000000 22 O 4.468499 0.000000 23 O 2.261098 2.261080 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794553 0.8996697 0.6691225 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 830.0415691491 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= -0.000392 0.000000 0.000273 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754526132 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 8.05D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-02 4.64D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.33D-07 8.83D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.13D-10 2.26D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.98D-13 8.06D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.59D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341684 -0.000047993 -0.002946093 2 6 0.006812544 0.000717099 -0.005587180 3 6 0.006821375 -0.000723650 -0.005600122 4 6 0.000342639 0.000047884 -0.002951718 5 1 -0.001896903 0.000009092 -0.000215458 6 1 -0.001897049 -0.000008134 -0.000216380 7 6 0.003100188 -0.000049460 0.000098498 8 1 -0.000420210 -0.000049391 0.000095320 9 1 0.000724295 0.000007723 0.000643747 10 6 0.003108400 0.000038395 0.000091760 11 1 -0.000419382 0.000047497 0.000094832 12 1 0.000725846 -0.000008152 0.000642765 13 1 0.000573160 -0.000073352 -0.000497790 14 1 0.000573562 0.000072815 -0.000496956 15 6 -0.006450093 0.000075842 0.009488629 16 1 -0.000124370 -0.000562505 0.000560313 17 6 -0.006443948 -0.000061151 0.009473749 18 1 -0.000124144 0.000565241 0.000558876 19 6 -0.003597707 -0.000202560 0.004041789 20 6 -0.003601361 0.000204499 0.004035378 21 8 -0.000874012 -0.001147933 -0.001450432 22 8 -0.000885449 0.001148236 -0.001450923 23 8 0.003610937 -0.000000042 -0.008412605 ------------------------------------------------------------------- Cartesian Forces: Max 0.009488629 RMS 0.002995719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005288 at pt 28 Maximum DWI gradient std dev = 0.010090912 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27452 NET REACTION COORDINATE UP TO THIS POINT = 4.67612 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998517 -0.669957 1.436808 2 6 0 -1.142223 -1.292230 0.063336 3 6 0 -1.142077 1.292007 0.064133 4 6 0 -0.998336 0.668866 1.437212 5 1 0 -0.859939 -1.281239 2.324748 6 1 0 -0.859616 1.279573 2.325526 7 6 0 -2.453424 -0.776953 -0.596403 8 1 0 -2.522337 -1.169314 -1.618252 9 1 0 -3.312705 -1.171084 -0.044919 10 6 0 -2.453535 0.777414 -0.595550 11 1 0 -2.523041 1.170917 -1.616919 12 1 0 -3.312564 1.170819 -0.043152 13 1 0 -1.117779 2.383974 0.097716 14 1 0 -1.118214 -2.384223 0.096277 15 6 0 0.053282 0.772091 -0.824318 16 1 0 -0.006477 1.217529 -1.822564 17 6 0 0.053424 -0.772035 -0.824485 18 1 0 -0.005884 -1.217226 -1.822873 19 6 0 1.380824 1.147444 -0.176488 20 6 0 1.380927 -1.147232 -0.176366 21 8 0 1.859303 2.233156 -0.009913 22 8 0 1.859535 -2.232864 -0.009639 23 8 0 2.007781 0.000164 0.297546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514695 0.000000 3 C 2.398781 2.584237 0.000000 4 C 1.338823 2.398779 1.514699 0.000000 5 H 1.086880 2.278989 3.436798 2.147041 0.000000 6 H 2.147040 3.436793 2.279000 1.086880 2.560812 7 C 2.502429 1.555639 2.537033 2.888471 3.365505 8 H 3.450330 2.178890 3.285367 3.877802 4.280578 9 H 2.793227 2.176554 3.284865 3.307331 3.412260 10 C 2.888328 2.537143 1.555606 2.502301 3.912255 11 H 3.877918 3.285881 2.178913 3.450290 4.931098 12 H 3.306592 3.284559 2.176513 2.792684 4.199394 13 H 3.336748 3.676446 1.092753 2.179475 4.296503 14 H 2.179463 1.092753 3.676448 3.336740 2.499873 15 C 2.880708 2.545307 1.577511 2.496212 3.868690 16 H 3.894901 3.338477 2.203352 3.451226 4.916548 17 C 2.496086 1.577467 2.545414 2.880567 3.318311 18 H 3.451137 2.203334 3.338859 3.894928 4.235124 19 C 3.401019 3.517853 2.538469 2.914355 4.144358 20 C 2.914082 2.538655 3.517567 3.400403 3.360806 21 O 4.322985 4.630645 3.146351 3.564726 5.019551 22 O 3.564175 3.146533 4.630317 4.322134 3.708166 23 O 3.284023 3.412867 3.412469 3.283708 3.738364 6 7 8 9 10 6 H 0.000000 7 C 3.912441 0.000000 8 H 4.931032 1.096755 0.000000 9 H 4.200283 1.094458 1.760699 0.000000 10 C 3.365327 1.554368 2.200092 2.199548 0.000000 11 H 4.280382 2.200114 2.340231 2.929116 1.096755 12 H 3.411659 2.199551 2.929440 2.341903 1.094459 13 H 2.499897 3.501030 4.188458 4.180488 2.201339 14 H 4.296490 2.201342 2.527286 2.511461 3.501093 15 C 3.318500 2.955514 3.321626 3.963996 2.517240 16 H 4.235369 3.386588 3.473948 4.449341 2.772608 17 C 3.868502 2.517207 2.724416 3.478188 2.956019 18 H 4.916512 2.772819 2.525214 3.754773 3.387611 19 C 3.361116 4.310578 4.762427 5.236611 3.874899 20 C 4.143536 3.875021 4.161129 4.695534 4.310810 21 O 3.708924 5.291913 5.776013 6.191909 4.589414 22 O 5.018366 4.589726 4.787440 5.280217 5.292225 23 O 3.737855 4.615778 5.055683 5.458634 4.615742 11 12 13 14 15 11 H 0.000000 12 H 1.760707 0.000000 13 H 2.527102 2.511706 0.000000 14 H 4.188986 4.180064 4.768197 0.000000 15 C 2.724834 3.478236 2.195382 3.490303 0.000000 16 H 2.525382 3.754823 2.506604 4.229719 1.094752 17 C 3.322828 3.964219 3.490353 2.195378 1.544126 18 H 3.475878 4.450202 4.230085 2.506451 2.226656 19 C 4.161196 4.695339 2.801288 4.335003 1.524119 20 C 4.763400 5.236408 4.334521 2.801818 2.422042 21 O 4.787041 5.279949 2.982842 5.495186 2.461641 22 O 5.777201 6.191671 5.494645 2.983474 3.599445 23 O 5.056104 5.458258 3.935938 3.936706 2.382124 16 17 18 19 20 16 H 0.000000 17 C 2.226683 0.000000 18 H 2.434755 1.094757 0.000000 19 C 2.153853 2.422042 3.197687 0.000000 20 C 3.197961 1.524171 2.153864 2.294676 0.000000 21 O 2.792551 3.599430 4.320982 1.198107 3.418125 22 O 4.321333 2.461714 2.792692 3.418111 1.198107 23 O 3.167662 2.382174 3.167501 1.390696 1.390703 21 22 23 21 O 0.000000 22 O 4.466020 0.000000 23 O 2.258945 2.258927 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843935 0.9038806 0.6705730 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 831.6881880358 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= -0.000443 0.000000 0.000319 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.756113864 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-02 4.59D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.23D-07 8.63D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.01D-10 2.32D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.79D-13 7.72D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.60D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000836484 -0.000237015 -0.001502418 2 6 0.002205703 -0.000575725 -0.001627781 3 6 0.002207042 0.000572743 -0.001631426 4 6 -0.000835162 0.000236975 -0.001505615 5 1 -0.001160586 0.000190899 -0.000297249 6 1 -0.001160524 -0.000190172 -0.000297943 7 6 0.002003220 -0.000124710 0.000183377 8 1 -0.000149312 -0.000030030 0.000086650 9 1 0.000362551 0.000064794 0.000272931 10 6 0.002009026 0.000114036 0.000177023 11 1 -0.000148353 0.000028267 0.000085923 12 1 0.000363228 -0.000065054 0.000271703 13 1 0.000259170 0.000034762 -0.000192525 14 1 0.000259965 -0.000034992 -0.000192300 15 6 -0.001719004 -0.000490211 0.004468306 16 1 0.000049870 -0.000289345 0.000305706 17 6 -0.001720088 0.000500199 0.004462473 18 1 0.000049634 0.000291167 0.000305108 19 6 -0.001662533 -0.000251478 0.002373374 20 6 -0.001666021 0.000254295 0.002367861 21 8 -0.001223225 -0.000457315 -0.000729196 22 8 -0.001234985 0.000458073 -0.000730582 23 8 0.003746868 -0.000000165 -0.006653400 ------------------------------------------------------------------- Cartesian Forces: Max 0.006653400 RMS 0.001522214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002905 at pt 33 Maximum DWI gradient std dev = 0.021510970 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27262 NET REACTION COORDINATE UP TO THIS POINT = 4.94874 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004988 -0.670025 1.433158 2 6 0 -1.137641 -1.294701 0.060728 3 6 0 -1.137498 1.294471 0.061518 4 6 0 -1.004805 0.668935 1.433555 5 1 0 -0.898836 -1.280168 2.326093 6 1 0 -0.898510 1.278518 2.326856 7 6 0 -2.447716 -0.777390 -0.596081 8 1 0 -2.524271 -1.170309 -1.617164 9 1 0 -3.304141 -1.168854 -0.038536 10 6 0 -2.447810 0.777807 -0.595257 11 1 0 -2.524924 1.171825 -1.615873 12 1 0 -3.303989 1.168576 -0.036845 13 1 0 -1.111417 2.386396 0.094221 14 1 0 -1.111801 -2.386651 0.092782 15 6 0 0.050542 0.770824 -0.812040 16 1 0 -0.002558 1.209946 -1.813608 17 6 0 0.050676 -0.770730 -0.812222 18 1 0 -0.001981 -1.209576 -1.813940 19 6 0 1.378102 1.146596 -0.170884 20 6 0 1.378190 -1.146373 -0.170781 21 8 0 1.855283 2.233393 -0.010408 22 8 0 1.855475 -2.233098 -0.010141 23 8 0 2.021095 0.000163 0.278886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513731 0.000000 3 C 2.399625 2.589172 0.000000 4 C 1.338960 2.399618 1.513733 0.000000 5 H 1.086681 2.277964 3.437154 2.146359 0.000000 6 H 2.146358 3.437146 2.277965 1.086681 2.558685 7 C 2.492148 1.554126 2.538053 2.879804 3.345283 8 H 3.444266 2.180261 3.288807 3.872787 4.266543 9 H 2.775035 2.172421 3.282122 3.291119 3.374812 10 C 2.879656 2.538139 1.554095 2.492026 3.894723 11 H 3.872882 3.289270 2.180283 3.444223 4.918896 12 H 3.290406 3.281816 2.172374 2.774520 4.167084 13 H 3.338531 3.681343 1.092726 2.180563 4.297690 14 H 2.180555 1.092726 3.681344 3.338521 2.501467 15 C 2.868990 2.537695 1.564848 2.483311 3.867268 16 H 3.883381 3.327884 2.193475 3.441113 4.913360 17 C 2.483204 1.564828 2.537762 2.868831 3.318151 18 H 3.441045 2.193480 3.328212 3.883386 4.236651 19 C 3.398850 3.513195 2.530636 2.912152 4.160351 20 C 2.911883 2.530810 3.512885 3.398220 3.381882 21 O 4.323757 4.627106 3.137433 3.565482 5.038801 22 O 3.564907 3.137572 4.626745 4.322876 3.735277 23 O 3.307367 3.420801 3.420408 3.307051 3.788971 6 7 8 9 10 6 H 0.000000 7 C 3.894914 0.000000 8 H 4.918856 1.096748 0.000000 9 H 4.167945 1.094333 1.760756 0.000000 10 C 3.345113 1.555197 2.201203 2.198347 0.000000 11 H 4.266347 2.201222 2.342135 2.928131 1.096748 12 H 3.374240 2.198347 2.928438 2.337431 1.094334 13 H 2.501476 3.503106 4.192272 4.179171 2.202019 14 H 4.297678 2.202027 2.529521 2.511300 3.503157 15 C 3.318300 2.947015 3.323535 3.951526 2.507749 16 H 4.236847 3.377969 3.473218 4.439597 2.765933 17 C 3.867064 2.507733 2.727261 3.465818 2.947452 18 H 4.913305 2.766150 2.530259 3.749397 3.378899 19 C 3.382169 4.303417 4.763223 5.225153 3.867001 20 C 4.159524 3.867115 4.161946 4.684251 4.303594 21 O 3.736036 5.284281 5.774716 6.180270 4.580108 22 O 5.037602 4.580379 4.784791 5.268307 5.284522 23 O 3.788465 4.619570 5.062151 5.461273 4.619520 11 12 13 14 15 11 H 0.000000 12 H 1.760762 0.000000 13 H 2.529349 2.511501 0.000000 14 H 4.192752 4.178771 4.773047 0.000000 15 C 2.727632 3.465835 2.186671 3.484163 0.000000 16 H 2.530392 3.749406 2.500683 4.219035 1.094892 17 C 3.324619 3.951695 3.484185 2.186685 1.541554 18 H 3.474988 4.440375 4.219354 2.500560 2.220033 19 C 4.162000 4.684060 2.793759 4.330471 1.521414 20 C 4.764098 5.224913 4.329991 2.794246 2.418574 21 O 4.784418 5.268075 2.972485 5.491725 2.457399 22 O 5.775792 6.179982 5.491181 2.973029 3.595049 23 O 5.062528 5.460897 3.942187 3.942912 2.380571 16 17 18 19 20 16 H 0.000000 17 C 2.220064 0.000000 18 H 2.419523 1.094896 0.000000 19 C 2.146806 2.418577 3.186819 0.000000 20 C 3.187096 1.521462 2.146820 2.292969 0.000000 21 O 2.783980 3.595034 4.307691 1.197740 3.417039 22 O 4.308055 2.457469 2.784140 3.417025 1.197740 23 O 3.152345 2.380618 3.152179 1.389260 1.389270 21 22 23 21 O 0.000000 22 O 4.466492 0.000000 23 O 2.257986 2.257969 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2874283 0.9062120 0.6708774 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 832.6676431913 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= 7.95D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000443 0.000000 0.000327 Rot= 1.000000 0.000000 0.000143 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.756859023 A.U. after 12 cycles NFock= 12 Conv=0.41D-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=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.88D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-02 4.63D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.16D-07 8.33D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.94D-10 2.32D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.65D-13 7.38D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.50D-16 2.99D-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 -0.001531708 -0.000195678 0.000118382 2 6 0.000217454 -0.000427546 0.000111975 3 6 0.000215120 0.000426859 0.000111757 4 6 -0.001532026 0.000195524 0.000117906 5 1 -0.000486212 0.000183444 -0.000213724 6 1 -0.000486299 -0.000183129 -0.000213909 7 6 0.000672449 -0.000080927 -0.000101857 8 1 0.000021137 0.000000848 0.000008024 9 1 0.000069355 0.000023189 0.000004011 10 6 0.000674777 0.000072689 -0.000107696 11 1 0.000022040 -0.000002204 0.000007067 12 1 0.000069082 -0.000023282 0.000002749 13 1 0.000043456 0.000029898 -0.000005960 14 1 0.000044354 -0.000029894 -0.000006001 15 6 0.000048025 -0.000191002 0.001479876 16 1 0.000059755 -0.000073954 0.000122120 17 6 0.000046145 0.000197416 0.001477681 18 1 0.000059459 0.000074869 0.000121926 19 6 0.000182532 -0.000079372 0.000521387 20 6 0.000179299 0.000081950 0.000518212 21 8 -0.001021063 0.000347558 0.000252896 22 8 -0.001031972 -0.000346952 0.000250534 23 8 0.003464839 -0.000000302 -0.004577355 ------------------------------------------------------------------- Cartesian Forces: Max 0.004577355 RMS 0.000829043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000218 at pt 19 Maximum DWI gradient std dev = 0.040425972 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26482 NET REACTION COORDINATE UP TO THIS POINT = 5.21356 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015798 -0.670098 1.434749 2 6 0 -1.137418 -1.296108 0.062485 3 6 0 -1.137294 1.295875 0.063273 4 6 0 -1.015625 0.669009 1.435144 5 1 0 -0.926308 -1.279225 2.329775 6 1 0 -0.925999 1.277581 2.330534 7 6 0 -2.444883 -0.777717 -0.597827 8 1 0 -2.520341 -1.170328 -1.619092 9 1 0 -3.302641 -1.168153 -0.041692 10 6 0 -2.444968 0.778085 -0.597043 11 1 0 -2.520925 1.171739 -1.617870 12 1 0 -3.302510 1.167866 -0.040114 13 1 0 -1.110558 2.387767 0.095895 14 1 0 -1.110872 -2.388024 0.094453 15 6 0 0.051031 0.770191 -0.804218 16 1 0 -0.000433 1.206882 -1.807074 17 6 0 0.051157 -0.770057 -0.804416 18 1 0 0.000124 -1.206450 -1.807428 19 6 0 1.380666 1.146696 -0.170288 20 6 0 1.380734 -1.146457 -0.170205 21 8 0 1.851224 2.235883 -0.007441 22 8 0 1.851363 -2.235587 -0.007187 23 8 0 2.038755 0.000161 0.257146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513204 0.000000 3 C 2.400157 2.591983 0.000000 4 C 1.339107 2.400148 1.513207 0.000000 5 H 1.086331 2.277160 3.436959 2.145683 0.000000 6 H 2.145682 3.436949 2.277159 1.086332 2.556806 7 C 2.487012 1.553772 2.539020 2.875546 3.335931 8 H 3.440905 2.180825 3.290187 3.869844 4.259854 9 H 2.767234 2.171500 3.281947 3.284304 3.359040 10 C 2.875402 2.539083 1.553748 2.486906 3.886530 11 H 3.869916 3.290585 2.180845 3.440866 4.912629 12 H 3.283654 3.281663 2.171458 2.766783 4.153428 13 H 3.339468 3.684125 1.092707 2.180993 4.297790 14 H 2.180986 1.092706 3.684125 3.339457 2.502032 15 C 2.868018 2.536371 1.562370 2.482485 3.870040 16 H 3.881164 3.324597 2.190564 3.439753 4.914417 17 C 2.482386 1.562356 2.536410 2.867849 3.322324 18 H 3.439692 2.190575 3.324887 3.881155 4.240286 19 C 3.408801 3.515995 2.533166 2.923663 4.178222 20 C 2.923381 2.533304 3.515674 3.408166 3.404404 21 O 4.329487 4.627292 3.133666 3.571410 5.053043 22 O 3.570790 3.133734 4.626906 4.328581 3.753861 23 O 3.341601 3.436028 3.435659 3.341298 3.837215 6 7 8 9 10 6 H 0.000000 7 C 3.886716 0.000000 8 H 4.912610 1.096732 0.000000 9 H 4.154215 1.094292 1.760735 0.000000 10 C 3.335787 1.555802 2.201495 2.198149 0.000000 11 H 4.259682 2.201510 2.342067 2.927544 1.096732 12 H 3.358543 2.198149 2.927817 2.336020 1.094293 13 H 2.502036 3.504563 4.193890 4.179561 2.202700 14 H 4.297778 2.202709 2.530933 2.512065 3.504600 15 C 3.322454 2.944181 3.322889 3.947878 2.504594 16 H 4.240457 3.372870 3.469352 4.434179 2.761122 17 C 3.869828 2.504587 2.726998 3.462396 2.944552 18 H 4.914352 2.761342 2.527750 3.745336 3.373705 19 C 3.404695 4.303601 4.762929 5.225747 3.866971 20 C 4.177400 3.867063 4.161518 4.685188 4.303725 21 O 3.754655 5.280803 5.771506 6.176647 4.574940 22 O 5.051834 4.575147 4.779625 5.263493 5.280966 23 O 3.836732 4.630236 5.067118 5.475836 4.630181 11 12 13 14 15 11 H 0.000000 12 H 1.760740 0.000000 13 H 2.530781 2.512232 0.000000 14 H 4.194306 4.179202 4.775791 0.000000 15 C 2.727311 3.462403 2.185417 3.483095 0.000000 16 H 2.527827 3.745314 2.499632 4.215712 1.095020 17 C 3.323835 3.948010 3.483101 2.185428 1.540248 18 H 3.470937 4.434880 4.216000 2.499516 2.217236 19 C 4.161554 4.685032 2.795945 4.332678 1.520379 20 C 4.763686 5.225493 4.332215 2.796361 2.417359 21 O 4.779286 5.263335 2.967474 5.492260 2.454344 22 O 5.772440 6.176324 5.491721 2.967896 3.593209 23 O 5.067441 5.475492 3.955356 3.956015 2.381279 16 17 18 19 20 16 H 0.000000 17 C 2.217267 0.000000 18 H 2.413333 1.095024 0.000000 19 C 2.142458 2.417365 3.181733 0.000000 20 C 3.182007 1.520419 2.142472 2.293153 0.000000 21 O 2.779597 3.593200 4.303044 1.197611 3.418783 22 O 4.303410 2.454403 2.779762 3.418771 1.197610 23 O 3.142526 2.381322 3.142355 1.389361 1.389372 21 22 23 21 O 0.000000 22 O 4.471470 0.000000 23 O 2.259121 2.259105 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2870352 0.9050446 0.6695844 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 832.4746062045 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= -0.000386 0.000000 0.000186 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757299341 A.U. after 11 cycles NFock= 11 Conv=0.82D-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=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.89D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-02 4.72D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.13D-07 8.24D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.89D-10 2.29D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.57D-13 7.17D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.47D-16 2.92D-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 -0.001310185 -0.000045374 0.000417136 2 6 -0.000088494 -0.000072939 0.000327998 3 6 -0.000091342 0.000072753 0.000327764 4 6 -0.001312104 0.000045554 0.000417167 5 1 -0.000241294 0.000044671 -0.000027571 6 1 -0.000241604 -0.000044624 -0.000027660 7 6 0.000233599 -0.000026196 -0.000323480 8 1 0.000054506 0.000000228 -0.000030820 9 1 -0.000000868 0.000002081 -0.000059888 10 6 0.000234402 0.000020696 -0.000328588 11 1 0.000055222 -0.000001293 -0.000031490 12 1 -0.000001084 -0.000002169 -0.000061102 13 1 -0.000005888 0.000005596 0.000026304 14 1 -0.000005159 -0.000005578 0.000026306 15 6 0.000076655 -0.000056642 0.000827932 16 1 0.000006012 -0.000022724 0.000061232 17 6 0.000075893 0.000061243 0.000825993 18 1 0.000005825 0.000023333 0.000061021 19 6 0.000499318 0.000065048 -0.000059371 20 6 0.000497278 -0.000063529 -0.000061645 21 8 -0.000550788 0.000375940 0.000672682 22 8 -0.000559607 -0.000375631 0.000670199 23 8 0.002669707 -0.000000443 -0.003650117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003650117 RMS 0.000644405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 46 Maximum DWI gradient std dev = 0.017219572 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27195 NET REACTION COORDINATE UP TO THIS POINT = 5.48551 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026567 -0.670124 1.438200 2 6 0 -1.138614 -1.296457 0.065402 3 6 0 -1.138516 1.296224 0.066188 4 6 0 -1.026414 0.669038 1.438595 5 1 0 -0.947502 -1.279134 2.334201 6 1 0 -0.947231 1.277498 2.334959 7 6 0 -2.443195 -0.777882 -0.601071 8 1 0 -2.514083 -1.170313 -1.622745 9 1 0 -3.303602 -1.168089 -0.048904 10 6 0 -2.443274 0.778206 -0.600331 11 1 0 -2.514597 1.171620 -1.621597 12 1 0 -3.303500 1.167798 -0.047447 13 1 0 -1.111760 2.388101 0.098990 14 1 0 -1.112002 -2.388357 0.097548 15 6 0 0.051312 0.769927 -0.797558 16 1 0 -0.000952 1.204882 -1.801300 17 6 0 0.051434 -0.769755 -0.797773 18 1 0 -0.000413 -1.204393 -1.801679 19 6 0 1.384325 1.147300 -0.171561 20 6 0 1.384377 -1.147048 -0.171498 21 8 0 1.848564 2.238227 -0.002305 22 8 0 1.848649 -2.237932 -0.002068 23 8 0 2.055897 0.000158 0.233892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513083 0.000000 3 C 2.400306 2.592681 0.000000 4 C 1.339162 2.400295 1.513086 0.000000 5 H 1.086261 2.276899 3.436981 2.145626 0.000000 6 H 2.145625 3.436971 2.276898 1.086261 2.556633 7 C 2.485371 1.554039 2.539555 2.874210 3.332292 8 H 3.439807 2.181208 3.290666 3.868872 4.257163 9 H 2.764839 2.171800 3.282329 3.282266 3.353017 10 C 2.874078 2.539600 1.554022 2.485282 3.883486 11 H 3.868929 3.291003 2.181226 3.439775 4.910226 12 H 3.281696 3.282076 2.171766 2.764454 4.148548 13 H 3.339682 3.684809 1.092697 2.181055 4.297878 14 H 2.181048 1.092696 3.684809 3.339670 2.502009 15 C 2.869527 2.535857 1.561645 2.484362 3.873525 16 H 3.880966 3.321980 2.188585 3.440294 4.916163 17 C 2.484267 1.561633 2.535878 2.869359 3.326649 18 H 3.440239 2.188599 3.322241 3.880952 4.243591 19 C 3.421515 3.520415 2.538391 2.938197 4.195694 20 C 2.937896 2.538489 3.520093 3.420889 3.425439 21 O 4.335889 4.628370 3.132843 3.578274 5.064491 22 O 3.577606 3.132837 4.627966 4.334971 3.767746 23 O 3.376569 3.451738 3.451403 3.376292 3.881789 6 7 8 9 10 6 H 0.000000 7 C 3.883655 0.000000 8 H 4.910217 1.096743 0.000000 9 H 4.149239 1.094281 1.760773 0.000000 10 C 3.332172 1.556089 2.201607 2.198250 0.000000 11 H 4.257016 2.201620 2.341933 2.927478 1.096743 12 H 3.352596 2.198249 2.927714 2.335888 1.094282 13 H 2.502013 3.505175 4.194423 4.180015 2.203120 14 H 4.297866 2.203127 2.531574 2.512689 3.505202 15 C 3.326768 2.942259 3.320650 3.946117 2.502385 16 H 4.243744 3.366965 3.462551 4.428248 2.754871 17 C 3.873318 2.502384 2.724500 3.460597 2.942573 18 H 4.916098 2.755095 2.520260 3.739598 3.367715 19 C 3.425748 4.305893 4.761812 5.229984 3.869185 20 C 4.194896 3.869253 4.159885 4.689628 4.305974 21 O 3.768590 5.279643 5.768592 6.176566 4.572654 22 O 5.063289 4.572797 4.774917 5.262361 5.279736 23 O 3.881347 4.641588 5.069696 5.492631 4.641533 11 12 13 14 15 11 H 0.000000 12 H 1.760777 0.000000 13 H 2.531442 2.512828 0.000000 14 H 4.194778 4.179704 4.776458 0.000000 15 C 2.724755 3.460598 2.185182 3.482711 0.000000 16 H 2.520280 3.739546 2.499000 4.213244 1.095178 17 C 3.321466 3.946224 3.482708 2.185189 1.539683 18 H 3.463955 4.428883 4.213507 2.498892 2.215597 19 C 4.159903 4.689513 2.800576 4.336467 1.520265 20 C 4.762458 5.229732 4.336028 2.800918 2.417396 21 O 4.774613 5.262283 2.965846 5.493651 2.453252 22 O 5.769387 6.176221 5.493124 2.966144 3.593110 23 O 5.069968 5.492329 3.969197 3.969783 2.382183 16 17 18 19 20 16 H 0.000000 17 C 2.215628 0.000000 18 H 2.409275 1.095182 0.000000 19 C 2.139710 2.417404 3.178875 0.000000 20 C 3.179145 1.520299 2.139725 2.294348 0.000000 21 O 2.779370 3.593105 4.302103 1.197617 3.421137 22 O 4.302468 2.453298 2.779538 3.421128 1.197616 23 O 3.134326 2.382220 3.134151 1.389725 1.389734 21 22 23 21 O 0.000000 22 O 4.476159 0.000000 23 O 2.260029 2.260016 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2859494 0.9027557 0.6679556 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 831.9810557105 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= -0.000358 0.000000 0.000102 Rot= 1.000000 0.000000 0.000181 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757647725 A.U. after 11 cycles NFock= 11 Conv=0.96D-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=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.91D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-02 4.82D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.12D-07 8.22D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.86D-10 2.25D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.52D-13 6.99D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.40D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000974252 -0.000014859 0.000356754 2 6 -0.000145243 -0.000018733 0.000296763 3 6 -0.000147840 0.000018831 0.000296415 4 6 -0.000976464 0.000015421 0.000356755 5 1 -0.000153543 0.000015770 0.000004871 6 1 -0.000153898 -0.000015748 0.000004767 7 6 0.000138569 -0.000016230 -0.000334648 8 1 0.000053389 0.000001543 -0.000025884 9 1 -0.000004772 0.000001540 -0.000066729 10 6 0.000138846 0.000012466 -0.000338811 11 1 0.000053947 -0.000002398 -0.000026295 12 1 -0.000004831 -0.000001632 -0.000067791 13 1 -0.000013606 0.000001544 0.000025282 14 1 -0.000013044 -0.000001526 0.000025327 15 6 0.000023042 -0.000024810 0.000614876 16 1 -0.000005001 -0.000014851 0.000045368 17 6 0.000022630 0.000028075 0.000613244 18 1 -0.000005159 0.000015307 0.000045199 19 6 0.000411064 0.000080006 -0.000103269 20 6 0.000409743 -0.000079192 -0.000105276 21 8 -0.000294517 0.000177857 0.000708215 22 8 -0.000300860 -0.000177862 0.000705726 23 8 0.001941800 -0.000000518 -0.003030858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030858 RMS 0.000511291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 75 Maximum DWI gradient std dev = 0.011112186 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27482 NET REACTION COORDINATE UP TO THIS POINT = 5.76033 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036735 -0.670136 1.441806 2 6 0 -1.140317 -1.296660 0.068482 3 6 0 -1.140247 1.296428 0.069262 4 6 0 -1.036607 0.669059 1.442199 5 1 0 -0.965899 -1.279165 2.338467 6 1 0 -0.965675 1.277544 2.339223 7 6 0 -2.441755 -0.778004 -0.604848 8 1 0 -2.507112 -1.170304 -1.626949 9 1 0 -3.305204 -1.168102 -0.057405 10 6 0 -2.441831 0.778288 -0.604154 11 1 0 -2.507560 1.171509 -1.625876 12 1 0 -3.305134 1.167811 -0.056070 13 1 0 -1.113680 2.388296 0.102321 14 1 0 -1.113852 -2.388549 0.100886 15 6 0 0.051223 0.769818 -0.791105 16 1 0 -0.002216 1.203019 -1.795720 17 6 0 0.051340 -0.769613 -0.791337 18 1 0 -0.001698 -1.202476 -1.796123 19 6 0 1.387867 1.147894 -0.173105 20 6 0 1.387905 -1.147632 -0.173065 21 8 0 1.846747 2.239851 0.004043 22 8 0 1.846785 -2.239559 0.004256 23 8 0 2.072142 0.000153 0.209512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513037 0.000000 3 C 2.400409 2.593088 0.000000 4 C 1.339195 2.400397 1.513040 0.000000 5 H 1.086248 2.276743 3.437057 2.145663 0.000000 6 H 2.145662 3.437047 2.276742 1.086249 2.556709 7 C 2.484857 1.554387 2.540004 2.873820 3.330528 8 H 3.439394 2.181417 3.290930 3.868502 4.255785 9 H 2.764336 2.172351 3.282833 3.281845 3.350356 10 C 2.873705 2.540037 1.554375 2.484783 3.882075 11 H 3.868547 3.291210 2.181432 3.439367 4.909026 12 H 3.281359 3.282615 2.172323 2.764015 4.146506 13 H 3.339782 3.685207 1.092691 2.181052 4.297959 14 H 2.181045 1.092690 3.685207 3.339769 2.501878 15 C 2.871064 2.535545 1.561137 2.486197 3.876479 16 H 3.880788 3.319476 2.186778 3.440814 4.917461 17 C 2.486107 1.561125 2.535554 2.870904 3.330179 18 H 3.440766 2.186795 3.319710 3.880774 4.246221 19 C 3.433928 3.525042 2.544044 2.952383 4.211748 20 C 2.952065 2.544103 3.524727 3.433322 3.444631 21 O 4.341618 4.629645 3.133118 3.584607 5.073853 22 O 3.583898 3.133044 4.629232 4.340702 3.779165 23 O 3.410711 3.467205 3.466906 3.410465 3.924130 6 7 8 9 10 6 H 0.000000 7 C 3.882222 0.000000 8 H 4.909023 1.096749 0.000000 9 H 4.147096 1.094264 1.760802 0.000000 10 C 3.330429 1.556293 2.201677 2.198359 0.000000 11 H 4.255662 2.201688 2.341814 2.927477 1.096750 12 H 3.350005 2.198358 2.927675 2.335914 1.094265 13 H 2.501880 3.505614 4.194718 4.180461 2.203455 14 H 4.297947 2.203461 2.531937 2.513278 3.505634 15 C 3.330289 2.940304 3.317798 3.944547 2.500068 16 H 4.246359 3.360652 3.454801 4.421955 2.748081 17 C 3.876284 2.500074 2.721116 3.458877 2.940567 18 H 4.917402 2.748307 2.511325 3.733292 3.361319 19 C 3.444962 4.308305 4.760101 5.234705 3.871563 20 C 4.210987 3.871609 4.157577 4.694578 4.308350 21 O 3.780055 5.279153 5.765880 6.177420 4.571430 22 O 5.072674 4.571513 4.770802 5.262586 5.279185 23 O 3.923739 4.652310 5.070713 5.509257 4.652258 11 12 13 14 15 11 H 0.000000 12 H 1.760804 0.000000 13 H 2.531824 2.513392 0.000000 14 H 4.195014 4.180197 4.776845 0.000000 15 C 2.721317 3.458874 2.185103 3.482576 0.000000 16 H 2.511292 3.733215 2.498558 4.210964 1.095340 17 C 3.318490 3.944635 3.482568 2.185106 1.539431 18 H 3.456029 4.422526 4.211204 2.498459 2.214228 19 C 4.157577 4.694502 2.805743 4.340518 1.520356 20 C 4.760643 5.234461 4.340109 2.806014 2.417707 21 O 4.770532 5.262581 2.965775 5.495145 2.452991 22 O 5.766545 6.177061 5.494635 2.965959 3.593466 23 O 5.070936 5.508998 3.982986 3.983498 2.382800 16 17 18 19 20 16 H 0.000000 17 C 2.214256 0.000000 18 H 2.405496 1.095344 0.000000 19 C 2.137347 2.417716 3.176369 0.000000 20 C 3.176634 1.520383 2.137363 2.295526 0.000000 21 O 2.780797 3.593465 4.301972 1.197632 3.423002 22 O 4.302333 2.453026 2.780970 3.422996 1.197631 23 O 3.125829 2.382831 3.125652 1.389942 1.389948 21 22 23 21 O 0.000000 22 O 4.479410 0.000000 23 O 2.260369 2.260360 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850500 0.9002733 0.6663621 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 831.4754908634 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= -0.000330 0.000000 0.000067 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757918194 A.U. after 11 cycles NFock= 11 Conv=0.92D-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=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.92D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-02 4.91D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.11D-07 8.19D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.84D-10 2.19D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.48D-13 6.82D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.34D-16 2.81D-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 -0.000691026 -0.000007558 0.000253561 2 6 -0.000129956 -0.000011423 0.000219333 3 6 -0.000131966 0.000011670 0.000218796 4 6 -0.000692866 0.000008441 0.000253431 5 1 -0.000102269 0.000009664 0.000004820 6 1 -0.000102562 -0.000009617 0.000004699 7 6 0.000091243 -0.000013218 -0.000269037 8 1 0.000041585 0.000002291 -0.000016729 9 1 -0.000001519 0.000002074 -0.000055417 10 6 0.000091341 0.000010648 -0.000272228 11 1 0.000041997 -0.000002947 -0.000016969 12 1 -0.000001479 -0.000002164 -0.000056264 13 1 -0.000012727 0.000000951 0.000018799 14 1 -0.000012323 -0.000000930 0.000018887 15 6 0.000007060 -0.000014197 0.000450474 16 1 -0.000004055 -0.000011046 0.000033648 17 6 0.000006766 0.000016343 0.000449288 18 1 -0.000004196 0.000011362 0.000033540 19 6 0.000315483 0.000061036 -0.000068920 20 6 0.000314620 -0.000060672 -0.000070657 21 8 -0.000177396 0.000046356 0.000621105 22 8 -0.000181469 -0.000046592 0.000618466 23 8 0.001335715 -0.000000475 -0.002372626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372626 RMS 0.000386114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 96 Maximum DWI gradient std dev = 0.013204938 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27505 NET REACTION COORDINATE UP TO THIS POINT = 6.03538 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046363 -0.670139 1.445157 2 6 0 -1.142168 -1.296854 0.071388 3 6 0 -1.142125 1.296626 0.072158 4 6 0 -1.046262 0.669080 1.445547 5 1 0 -0.982693 -1.279189 2.342338 6 1 0 -0.982519 1.277594 2.343087 7 6 0 -2.440448 -0.778112 -0.608747 8 1 0 -2.500207 -1.170295 -1.631239 9 1 0 -3.306926 -1.168122 -0.066090 10 6 0 -2.440520 0.778358 -0.608099 11 1 0 -2.500590 1.171399 -1.630243 12 1 0 -3.306886 1.167833 -0.064876 13 1 0 -1.115828 2.388487 0.105499 14 1 0 -1.115934 -2.388736 0.104081 15 6 0 0.051004 0.769780 -0.784895 16 1 0 -0.003515 1.201200 -1.790395 17 6 0 0.051116 -0.769545 -0.785142 18 1 0 -0.003024 -1.200610 -1.790819 19 6 0 1.391228 1.148381 -0.174621 20 6 0 1.391255 -1.148113 -0.174609 21 8 0 1.845270 2.240896 0.011406 22 8 0 1.845270 -2.240609 0.011584 23 8 0 2.087629 0.000146 0.184407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513008 0.000000 3 C 2.400513 2.593480 0.000000 4 C 1.339219 2.400501 1.513011 0.000000 5 H 1.086246 2.276612 3.437145 2.145700 0.000000 6 H 2.145698 3.437134 2.276611 1.086246 2.556783 7 C 2.484684 1.554737 2.540436 2.873716 3.329419 8 H 3.439190 2.181564 3.291146 3.868315 4.254882 9 H 2.764416 2.172936 3.283361 3.281913 3.348868 10 C 2.873618 2.540458 1.554729 2.484625 3.881217 11 H 3.868349 3.291372 2.181577 3.439168 4.908238 12 H 3.281510 3.283177 2.172914 2.764155 4.145416 13 H 3.339866 3.685593 1.092687 2.181039 4.298026 14 H 2.181031 1.092686 3.685593 3.339853 2.501728 15 C 2.872406 2.535322 1.560661 2.487771 3.878968 16 H 3.880495 3.317083 2.185095 3.441191 4.918395 17 C 2.487685 1.560649 2.535321 2.872256 3.333112 18 H 3.441148 2.185115 3.317291 3.880483 4.248402 19 C 3.445656 3.529559 2.549657 2.965810 4.226545 20 C 2.965482 2.549680 3.529257 3.445081 3.462345 21 O 4.346413 4.630773 3.133666 3.590031 5.081498 22 O 3.589297 3.133534 4.630360 4.345514 3.788683 23 O 3.443934 3.482323 3.482064 3.443722 3.964877 6 7 8 9 10 6 H 0.000000 7 C 3.881341 0.000000 8 H 4.908238 1.096753 0.000000 9 H 4.145905 1.094244 1.760822 0.000000 10 C 3.329340 1.556470 2.201732 2.198458 0.000000 11 H 4.254782 2.201741 2.341694 2.927475 1.096753 12 H 3.348584 2.198457 2.927638 2.335955 1.094244 13 H 2.501730 3.506011 4.194960 4.180887 2.203758 14 H 4.298013 2.203762 2.532221 2.513822 3.506025 15 C 3.333214 2.938423 3.314945 3.943075 2.497804 16 H 4.248524 3.354491 3.447141 4.415816 2.741462 17 C 3.878788 2.497815 2.717669 3.457217 2.938639 18 H 4.918342 2.741685 2.502460 3.727133 3.355075 19 C 3.462690 4.310636 4.758283 5.239333 3.873902 20 C 4.225831 3.873928 4.155206 4.699476 4.310650 21 O 3.789600 5.278861 5.763477 6.178392 4.570645 22 O 5.080359 4.570676 4.767348 5.263210 5.278842 23 O 3.964540 4.662431 5.070970 5.525289 4.662383 11 12 13 14 15 11 H 0.000000 12 H 1.760823 0.000000 13 H 2.532127 2.513913 0.000000 14 H 4.195201 4.180669 4.777223 0.000000 15 C 2.717820 3.457210 2.185066 3.482563 0.000000 16 H 2.502383 3.727034 2.498260 4.208819 1.095502 17 C 3.315519 3.943145 3.482552 2.185064 1.539325 18 H 3.448195 4.416323 4.209035 2.498171 2.212971 19 C 4.155191 4.699436 2.810989 4.344506 1.520518 20 C 4.758725 5.239100 4.344130 2.811193 2.418065 21 O 4.767110 5.263268 2.966267 5.496435 2.453093 22 O 5.764017 6.178028 5.495949 2.966349 3.593913 23 O 5.071148 5.525073 3.996566 3.997002 2.383217 16 17 18 19 20 16 H 0.000000 17 C 2.212996 0.000000 18 H 2.401810 1.095506 0.000000 19 C 2.135141 2.418073 3.173924 0.000000 20 C 3.174180 1.520538 2.135159 2.296494 0.000000 21 O 2.783067 3.593916 4.302112 1.197643 3.424341 22 O 4.302463 2.453118 2.783243 3.424337 1.197641 23 O 3.116931 2.383241 3.116755 1.390078 1.390083 21 22 23 21 O 0.000000 22 O 4.481505 0.000000 23 O 2.260448 2.260441 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843980 0.8978006 0.6648597 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 830.9970341869 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= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000308 0.000000 0.000052 Rot= 1.000000 0.000000 0.000211 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758113277 A.U. after 11 cycles NFock= 11 Conv=0.90D-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=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.10D-07 8.17D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.81D-10 2.10D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.44D-13 6.64D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.29D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448070 -0.000005014 0.000155357 2 6 -0.000091054 -0.000007001 0.000138160 3 6 -0.000092393 0.000007323 0.000137423 4 6 -0.000449338 0.000006135 0.000155081 5 1 -0.000064163 0.000007330 -0.000000320 6 1 -0.000064363 -0.000007251 -0.000000455 7 6 0.000056226 -0.000010328 -0.000184164 8 1 0.000027401 0.000002328 -0.000008428 9 1 0.000001989 0.000002144 -0.000038767 10 6 0.000056259 0.000008694 -0.000186454 11 1 0.000027678 -0.000002800 -0.000008544 12 1 0.000002095 -0.000002225 -0.000039389 13 1 -0.000009164 0.000000587 0.000011562 14 1 -0.000008907 -0.000000562 0.000011685 15 6 0.000011677 -0.000010671 0.000294651 16 1 -0.000000822 -0.000007575 0.000022253 17 6 0.000011441 0.000011857 0.000293950 18 1 -0.000000946 0.000007761 0.000022208 19 6 0.000234078 0.000046001 -0.000028405 20 6 0.000233552 -0.000045917 -0.000029857 21 8 -0.000122082 -0.000037148 0.000485079 22 8 -0.000124178 0.000036679 0.000482272 23 8 0.000813084 -0.000000348 -0.001684897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684897 RMS 0.000266094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 45 Maximum DWI gradient std dev = 0.018677070 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27508 NET REACTION COORDINATE UP TO THIS POINT = 6.31046 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055404 -0.670133 1.448035 2 6 0 -1.143968 -1.297045 0.073890 3 6 0 -1.143951 1.296825 0.074638 4 6 0 -1.055329 0.669106 1.448415 5 1 0 -0.998223 -1.279193 2.345645 6 1 0 -0.998097 1.277647 2.346374 7 6 0 -2.439236 -0.778212 -0.612648 8 1 0 -2.493728 -1.170290 -1.635478 9 1 0 -3.308539 -1.168136 -0.074510 10 6 0 -2.439305 0.778420 -0.612051 11 1 0 -2.494050 1.171288 -1.634565 12 1 0 -3.308526 1.167853 -0.073423 13 1 0 -1.117948 2.388680 0.108265 14 1 0 -1.117992 -2.388919 0.106887 15 6 0 0.050828 0.769777 -0.779137 16 1 0 -0.004522 1.199444 -1.785517 17 6 0 0.050934 -0.769519 -0.779396 18 1 0 -0.004066 -1.198819 -1.785956 19 6 0 1.394396 1.148740 -0.176011 20 6 0 1.394416 -1.148473 -0.176035 21 8 0 1.843762 2.241443 0.020027 22 8 0 1.843738 -2.241168 0.020145 23 8 0 2.102410 0.000138 0.158777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512990 0.000000 3 C 2.400621 2.593869 0.000000 4 C 1.339239 2.400609 1.512993 0.000000 5 H 1.086245 2.276496 3.437234 2.145729 0.000000 6 H 2.145727 3.437223 2.276494 1.086246 2.556840 7 C 2.484570 1.555069 2.540846 2.873657 3.328513 8 H 3.439038 2.181709 3.291359 3.868173 4.254143 9 H 2.764556 2.173478 3.283857 3.282029 3.347692 10 C 2.873577 2.540860 1.555065 2.484524 3.880523 11 H 3.868198 3.291536 2.181720 3.439022 4.907589 12 H 3.281705 3.283707 2.173462 2.764351 4.144566 13 H 3.339944 3.685977 1.092682 2.181022 4.298080 14 H 2.181014 1.092681 3.685976 3.339931 2.501575 15 C 2.873566 2.535142 1.560195 2.489117 3.881114 16 H 3.880146 3.314844 2.183566 3.441478 4.919104 17 C 2.489038 1.560183 2.535133 2.873430 3.335623 18 H 3.441442 2.183587 3.315024 3.880136 4.250287 19 C 3.456493 3.533781 2.554988 2.978248 4.240075 20 C 2.977924 2.554981 3.533500 3.455963 3.478603 21 O 4.349902 4.631450 3.133962 3.594060 5.087264 22 O 3.593333 3.133790 4.631052 4.349050 3.796062 23 O 3.476095 3.496979 3.496761 3.475917 4.004123 6 7 8 9 10 6 H 0.000000 7 C 3.880625 0.000000 8 H 4.907592 1.096757 0.000000 9 H 4.144958 1.094222 1.760836 0.000000 10 C 3.328452 1.556633 2.201780 2.198545 0.000000 11 H 4.254065 2.201788 2.341578 2.927468 1.096757 12 H 3.347470 2.198545 2.927597 2.335989 1.094223 13 H 2.501578 3.506383 4.195196 4.181272 2.204036 14 H 4.298068 2.204039 2.532496 2.514301 3.506391 15 C 3.335715 2.936734 3.312392 3.941745 2.495747 16 H 4.250393 3.348817 3.440102 4.410160 2.735407 17 C 3.880953 2.495761 2.714553 3.455693 2.936905 18 H 4.919059 2.735619 2.494368 3.721496 3.349316 19 C 3.478947 4.312833 4.756622 5.243645 3.876149 20 C 4.239425 3.876159 4.153085 4.704092 4.312823 21 O 3.796967 5.278510 5.761462 6.179027 4.569969 22 O 5.086199 4.569959 4.764606 5.263678 5.278450 23 O 4.003842 4.671988 5.070871 5.540546 4.671945 11 12 13 14 15 11 H 0.000000 12 H 1.760837 0.000000 13 H 2.532421 2.514371 0.000000 14 H 4.195386 4.181097 4.777599 0.000000 15 C 2.714659 3.455684 2.185032 3.482605 0.000000 16 H 2.494260 3.721386 2.498082 4.206823 1.095664 17 C 3.312852 3.941799 3.482592 2.185027 1.539296 18 H 3.440981 4.410597 4.207012 2.498004 2.211802 19 C 4.153060 4.704080 2.816050 4.348236 1.520707 20 C 4.756971 5.243430 4.347901 2.816194 2.418397 21 O 4.764402 5.263782 2.966680 5.497253 2.453381 22 O 5.761885 6.178673 5.496802 2.966682 3.594324 23 O 5.071007 5.540370 4.009787 4.010147 2.383488 16 17 18 19 20 16 H 0.000000 17 C 2.211825 0.000000 18 H 2.398263 1.095667 0.000000 19 C 2.133085 2.418405 3.171538 0.000000 20 C 3.171778 1.520722 2.133104 2.297213 0.000000 21 O 2.786020 3.594330 4.302493 1.197648 3.425184 22 O 4.302823 2.453397 2.786193 3.425180 1.197647 23 O 3.107697 2.383505 3.107527 1.390199 1.390202 21 22 23 21 O 0.000000 22 O 4.482611 0.000000 23 O 2.260443 2.260438 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2839892 0.8954478 0.6634909 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 830.5596463379 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= 8.34D-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= -0.000285 0.000000 0.000043 Rot= 1.000000 0.000000 0.000251 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758236534 A.U. after 11 cycles NFock= 11 Conv=0.87D-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=274641648. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-02 5.09D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.10D-07 8.15D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.78D-10 1.97D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.40D-13 6.45D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.23D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233873 -0.000004136 0.000071214 2 6 -0.000047795 -0.000002736 0.000065586 3 6 -0.000048521 0.000003097 0.000064715 4 6 -0.000234596 0.000005399 0.000070831 5 1 -0.000032502 0.000006006 -0.000005770 6 1 -0.000032614 -0.000005903 -0.000005911 7 6 0.000029261 -0.000007325 -0.000102762 8 1 0.000014386 0.000002062 -0.000001778 9 1 0.000004656 0.000001921 -0.000022219 10 6 0.000029259 0.000006452 -0.000104264 11 1 0.000014546 -0.000002371 -0.000001800 12 1 0.000004803 -0.000001991 -0.000022637 13 1 -0.000005030 0.000000245 0.000004965 14 1 -0.000004901 -0.000000216 0.000005111 15 6 0.000020529 -0.000009207 0.000152470 16 1 0.000002258 -0.000004354 0.000011764 17 6 0.000020356 0.000009622 0.000152196 18 1 0.000002152 0.000004430 0.000011768 19 6 0.000164206 0.000040871 0.000009623 20 6 0.000163890 -0.000040871 0.000008420 21 8 -0.000091523 -0.000096832 0.000316748 22 8 -0.000091956 0.000095971 0.000313913 23 8 0.000353008 -0.000000133 -0.000992184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992184 RMS 0.000152682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000084 at pt 77 Maximum DWI gradient std dev = 0.032028986 at pt 195 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27502 NET REACTION COORDINATE UP TO THIS POINT = 6.58548 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063510 -0.670098 1.449848 2 6 0 -1.145506 -1.297219 0.075392 3 6 0 -1.145517 1.297019 0.076083 4 6 0 -1.063466 0.669157 1.450199 5 1 0 -1.012050 -1.279151 2.347805 6 1 0 -1.011979 1.277733 2.348480 7 6 0 -2.438001 -0.778305 -0.616929 8 1 0 -2.487784 -1.170310 -1.640033 9 1 0 -3.309820 -1.168138 -0.082850 10 6 0 -2.438066 0.778470 -0.616409 11 1 0 -2.488039 1.171163 -1.639239 12 1 0 -3.309834 1.167872 -0.081931 13 1 0 -1.119793 2.388867 0.109980 14 1 0 -1.119777 -2.389084 0.108708 15 6 0 0.050966 0.769796 -0.774337 16 1 0 -0.004584 1.197833 -1.781572 17 6 0 0.051061 -0.769527 -0.774601 18 1 0 -0.004200 -1.197197 -1.782011 19 6 0 1.397235 1.148939 -0.176898 20 6 0 1.397258 -1.148689 -0.176987 21 8 0 1.841642 2.241479 0.031025 22 8 0 1.841625 -2.241231 0.031000 23 8 0 2.116238 0.000120 0.133331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512987 0.000000 3 C 2.400731 2.594238 0.000000 4 C 1.339256 2.400721 1.512990 0.000000 5 H 1.086242 2.276400 3.437323 2.145751 0.000000 6 H 2.145749 3.437314 2.276399 1.086242 2.556884 7 C 2.484452 1.555353 2.541211 2.873589 3.327737 8 H 3.438914 2.181857 3.291572 3.868056 4.253526 9 H 2.764618 2.173927 3.284275 3.282073 3.346664 10 C 2.873529 2.541217 1.555352 2.484420 3.879934 11 H 3.868073 3.291696 2.181865 3.438902 4.907047 12 H 3.281837 3.284165 2.173917 2.764473 4.143833 13 H 3.340012 3.686338 1.092677 2.181000 4.298119 14 H 2.180993 1.092676 3.686337 3.340001 2.501421 15 C 2.874430 2.534982 1.559728 2.490110 3.882777 16 H 3.879764 3.312899 2.182303 3.441667 4.919572 17 C 2.490046 1.559718 2.534971 2.874321 3.337565 18 H 3.441639 2.182322 3.313040 3.879756 4.251806 19 C 3.465612 3.537354 2.559593 2.988760 4.251400 20 C 2.988481 2.559571 3.537123 3.465179 3.492328 21 O 4.350891 4.631134 3.133234 3.595261 5.089780 22 O 3.594634 3.133063 4.630796 4.350177 3.799558 23 O 3.506167 3.510757 3.510594 3.506033 4.040620 6 7 8 9 10 6 H 0.000000 7 C 3.880010 0.000000 8 H 4.907050 1.096762 0.000000 9 H 4.144119 1.094203 1.760843 0.000000 10 C 3.327694 1.556775 2.201822 2.198619 0.000000 11 H 4.253471 2.201828 2.341473 2.927457 1.096762 12 H 3.346506 2.198618 2.927549 2.336010 1.094203 13 H 2.501424 3.506715 4.195436 4.181589 2.204283 14 H 4.298109 2.204285 2.532775 2.514696 3.506719 15 C 3.337639 2.935362 3.310391 3.940638 2.494052 16 H 4.251888 3.344104 3.434300 4.405458 2.730440 17 C 3.882649 2.494066 2.712071 3.454408 2.935485 18 H 4.919537 2.730617 2.487784 3.716869 3.344486 19 C 3.492626 4.314735 4.755318 5.247291 3.878137 20 C 4.250873 3.878137 4.151448 4.708060 4.314712 21 O 3.800336 5.277716 5.759919 6.178675 4.568967 22 O 5.088897 4.568935 4.762668 5.263258 5.277640 23 O 4.040410 4.680804 5.070674 5.554608 4.680771 11 12 13 14 15 11 H 0.000000 12 H 1.760843 0.000000 13 H 2.532720 2.514744 0.000000 14 H 4.195571 4.181462 4.777951 0.000000 15 C 2.712139 3.454399 2.184969 3.482661 0.000000 16 H 2.487673 3.716767 2.498044 4.205090 1.095821 17 C 3.310726 3.940676 3.482648 2.184962 1.539323 18 H 3.434962 4.405796 4.205239 2.497984 2.210771 19 C 4.151420 4.708066 2.820488 4.351382 1.520896 20 C 4.755568 5.247114 4.351115 2.820579 2.418659 21 O 4.762509 5.263373 2.966151 5.497104 2.453769 22 O 5.760219 6.178371 5.496730 2.966109 3.594622 23 O 5.070770 5.554479 4.022257 4.022523 2.383612 16 17 18 19 20 16 H 0.000000 17 C 2.210790 0.000000 18 H 2.395030 1.095824 0.000000 19 C 2.131306 2.418667 3.169347 0.000000 20 C 3.169545 1.520905 2.131323 2.297628 0.000000 21 O 2.789849 3.594632 4.303339 1.197653 3.425491 22 O 4.303611 2.453778 2.789998 3.425487 1.197652 23 O 3.098266 2.383622 3.098122 1.390321 1.390321 21 22 23 21 O 0.000000 22 O 4.482710 0.000000 23 O 2.260433 2.260429 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2838605 0.8934522 0.6623815 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 830.2004503889 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= -0.000238 0.000000 0.000028 Rot= 1.000000 0.000000 0.000419 0.000000 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758292228 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641648. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-02 5.17D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.10D-07 8.13D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.76D-10 1.83D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.37D-13 6.26D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.18D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057592 -0.000003388 0.000007058 2 6 -0.000010686 0.000001562 0.000009077 3 6 -0.000010946 -0.000001201 0.000008248 4 6 -0.000057901 0.000004563 0.000006666 5 1 -0.000007042 0.000004651 -0.000009132 6 1 -0.000007085 -0.000004558 -0.000009271 7 6 0.000009152 -0.000004668 -0.000035755 8 1 0.000004515 0.000001794 0.000002896 9 1 0.000006245 0.000001620 -0.000008401 10 6 0.000009114 0.000004355 -0.000036605 11 1 0.000004595 -0.000001974 0.000002965 12 1 0.000006442 -0.000001703 -0.000008673 13 1 -0.000001434 -0.000000084 -0.000000199 14 1 -0.000001402 0.000000117 -0.000000061 15 6 0.000026725 -0.000006752 0.000035654 16 1 0.000004126 -0.000001618 0.000002985 17 6 0.000026663 0.000006724 0.000035661 18 1 0.000004047 0.000001619 0.000003006 19 6 0.000109593 0.000055796 0.000044263 20 6 0.000109053 -0.000055208 0.000043165 21 8 -0.000063971 -0.000149202 0.000106545 22 8 -0.000063109 0.000147140 0.000104174 23 8 -0.000039102 0.000000414 -0.000304268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304268 RMS 0.000056070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 177 Maximum DWI gradient std dev = 0.093281786 at pt 805 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27412 NET REACTION COORDINATE UP TO THIS POINT = 6.85959 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000869 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -612.683397 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07490 -6.85959 2 -0.07484 -6.58548 3 -0.07472 -6.31046 4 -0.07452 -6.03538 5 -0.07425 -5.76033 6 -0.07390 -5.48551 7 -0.07345 -5.21356 8 -0.07271 -4.94874 9 -0.07113 -4.67612 10 -0.06841 -4.40160 11 -0.06458 -4.12667 12 -0.05982 -3.85163 13 -0.05435 -3.57655 14 -0.04837 -3.30144 15 -0.04212 -3.02633 16 -0.03579 -2.75121 17 -0.02957 -2.47609 18 -0.02364 -2.20097 19 -0.01816 -1.92584 20 -0.01326 -1.65072 21 -0.00907 -1.37560 22 -0.00565 -1.10047 23 -0.00306 -0.82536 24 -0.00130 -0.55025 25 -0.00031 -0.27516 26 0.00000 0.00000 27 -0.00027 0.27515 28 -0.00098 0.55022 29 -0.00202 0.82532 30 -0.00327 1.10042 31 -0.00466 1.37552 32 -0.00612 1.65063 33 -0.00759 1.92574 34 -0.00905 2.20085 35 -0.01046 2.47597 36 -0.01181 2.75109 37 -0.01309 3.02621 38 -0.01428 3.30133 39 -0.01540 3.57645 40 -0.01644 3.85158 41 -0.01739 4.12670 42 -0.01827 4.40182 43 -0.01906 4.67695 44 -0.01978 4.95207 45 -0.02043 5.22719 46 -0.02101 5.50230 47 -0.02153 5.77742 48 -0.02200 6.05254 49 -0.02242 6.32766 50 -0.02280 6.60278 51 -0.02313 6.87791 52 -0.02344 7.15304 53 -0.02371 7.42818 54 -0.02394 7.70331 55 -0.02415 7.97844 56 -0.02433 8.25357 57 -0.02449 8.52868 58 -0.02462 8.80378 59 -0.02473 9.07881 60 -0.02483 9.35360 61 -0.02492 9.62735 62 -0.02500 9.89961 63 -0.02511 10.17301 64 -0.02525 10.44769 65 -0.02542 10.72270 66 -0.02563 10.99778 67 -0.02586 11.27288 68 -0.02610 11.54798 69 -0.02635 11.82306 70 -0.02660 12.09813 71 -0.02683 12.37313 72 -0.02703 12.64800 73 -0.02721 12.92261 74 -0.02735 13.19692 75 -0.02747 13.47126 76 -0.02757 13.74596 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063510 -0.670098 1.449848 2 6 0 -1.145506 -1.297219 0.075392 3 6 0 -1.145517 1.297019 0.076083 4 6 0 -1.063466 0.669157 1.450199 5 1 0 -1.012050 -1.279151 2.347805 6 1 0 -1.011979 1.277733 2.348480 7 6 0 -2.438001 -0.778305 -0.616929 8 1 0 -2.487784 -1.170310 -1.640033 9 1 0 -3.309820 -1.168138 -0.082850 10 6 0 -2.438066 0.778470 -0.616409 11 1 0 -2.488039 1.171163 -1.639239 12 1 0 -3.309834 1.167872 -0.081931 13 1 0 -1.119793 2.388867 0.109980 14 1 0 -1.119777 -2.389084 0.108708 15 6 0 0.050966 0.769796 -0.774337 16 1 0 -0.004584 1.197833 -1.781572 17 6 0 0.051061 -0.769527 -0.774601 18 1 0 -0.004200 -1.197197 -1.782011 19 6 0 1.397235 1.148939 -0.176898 20 6 0 1.397258 -1.148689 -0.176987 21 8 0 1.841642 2.241479 0.031025 22 8 0 1.841625 -2.241231 0.031000 23 8 0 2.116238 0.000120 0.133331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512987 0.000000 3 C 2.400731 2.594238 0.000000 4 C 1.339256 2.400721 1.512990 0.000000 5 H 1.086242 2.276400 3.437323 2.145751 0.000000 6 H 2.145749 3.437314 2.276399 1.086242 2.556884 7 C 2.484452 1.555353 2.541211 2.873589 3.327737 8 H 3.438914 2.181857 3.291572 3.868056 4.253526 9 H 2.764618 2.173927 3.284275 3.282073 3.346664 10 C 2.873529 2.541217 1.555352 2.484420 3.879934 11 H 3.868073 3.291696 2.181865 3.438902 4.907047 12 H 3.281837 3.284165 2.173917 2.764473 4.143833 13 H 3.340012 3.686338 1.092677 2.181000 4.298119 14 H 2.180993 1.092676 3.686337 3.340001 2.501421 15 C 2.874430 2.534982 1.559728 2.490110 3.882777 16 H 3.879764 3.312899 2.182303 3.441667 4.919572 17 C 2.490046 1.559718 2.534971 2.874321 3.337565 18 H 3.441639 2.182322 3.313040 3.879756 4.251806 19 C 3.465612 3.537354 2.559593 2.988760 4.251400 20 C 2.988481 2.559571 3.537123 3.465179 3.492328 21 O 4.350891 4.631134 3.133234 3.595261 5.089780 22 O 3.594634 3.133063 4.630796 4.350177 3.799558 23 O 3.506167 3.510757 3.510594 3.506033 4.040620 6 7 8 9 10 6 H 0.000000 7 C 3.880010 0.000000 8 H 4.907050 1.096762 0.000000 9 H 4.144119 1.094203 1.760843 0.000000 10 C 3.327694 1.556775 2.201822 2.198619 0.000000 11 H 4.253471 2.201828 2.341473 2.927457 1.096762 12 H 3.346506 2.198618 2.927549 2.336010 1.094203 13 H 2.501424 3.506715 4.195436 4.181589 2.204283 14 H 4.298109 2.204285 2.532775 2.514696 3.506719 15 C 3.337639 2.935362 3.310391 3.940638 2.494052 16 H 4.251888 3.344104 3.434300 4.405458 2.730440 17 C 3.882649 2.494066 2.712071 3.454408 2.935485 18 H 4.919537 2.730617 2.487784 3.716869 3.344486 19 C 3.492626 4.314735 4.755318 5.247291 3.878137 20 C 4.250873 3.878137 4.151448 4.708060 4.314712 21 O 3.800336 5.277716 5.759919 6.178675 4.568967 22 O 5.088897 4.568935 4.762668 5.263258 5.277640 23 O 4.040410 4.680804 5.070674 5.554608 4.680771 11 12 13 14 15 11 H 0.000000 12 H 1.760843 0.000000 13 H 2.532720 2.514744 0.000000 14 H 4.195571 4.181462 4.777951 0.000000 15 C 2.712139 3.454399 2.184969 3.482661 0.000000 16 H 2.487673 3.716767 2.498044 4.205090 1.095821 17 C 3.310726 3.940676 3.482648 2.184962 1.539323 18 H 3.434962 4.405796 4.205239 2.497984 2.210771 19 C 4.151420 4.708066 2.820488 4.351382 1.520896 20 C 4.755568 5.247114 4.351115 2.820579 2.418659 21 O 4.762509 5.263373 2.966151 5.497104 2.453769 22 O 5.760219 6.178371 5.496730 2.966109 3.594622 23 O 5.070770 5.554479 4.022257 4.022523 2.383612 16 17 18 19 20 16 H 0.000000 17 C 2.210790 0.000000 18 H 2.395030 1.095824 0.000000 19 C 2.131306 2.418667 3.169347 0.000000 20 C 3.169545 1.520905 2.131323 2.297628 0.000000 21 O 2.789849 3.594632 4.303339 1.197653 3.425491 22 O 4.303611 2.453778 2.789998 3.425487 1.197652 23 O 3.098266 2.383622 3.098122 1.390321 1.390321 21 22 23 21 O 0.000000 22 O 4.482710 0.000000 23 O 2.260433 2.260429 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2838605 0.8934522 0.6623815 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21862 -19.15852 -19.15852 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21965 -10.21962 -10.20467 Alpha occ. eigenvalues -- -10.20449 -10.20029 -10.19945 -1.13681 -1.07128 Alpha occ. eigenvalues -- -1.03262 -0.89526 -0.79561 -0.78223 -0.76080 Alpha occ. eigenvalues -- -0.68869 -0.63583 -0.63419 -0.61015 -0.57176 Alpha occ. eigenvalues -- -0.54233 -0.51464 -0.50377 -0.48147 -0.46724 Alpha occ. eigenvalues -- -0.46303 -0.43866 -0.43663 -0.43350 -0.42062 Alpha occ. eigenvalues -- -0.41073 -0.40700 -0.39656 -0.37636 -0.37399 Alpha occ. eigenvalues -- -0.34239 -0.33606 -0.32724 -0.31773 -0.30078 Alpha occ. eigenvalues -- -0.27498 -0.26692 Alpha virt. eigenvalues -- -0.02567 -0.00588 -0.00218 0.06352 0.09578 Alpha virt. eigenvalues -- 0.10790 0.12208 0.12779 0.14518 0.14978 Alpha virt. eigenvalues -- 0.15147 0.16188 0.16703 0.17637 0.18462 Alpha virt. eigenvalues -- 0.19506 0.20676 0.21193 0.22584 0.24756 Alpha virt. eigenvalues -- 0.26455 0.26923 0.31842 0.32117 0.34112 Alpha virt. eigenvalues -- 0.37640 0.40337 0.40969 0.43962 0.47271 Alpha virt. eigenvalues -- 0.49220 0.51605 0.54371 0.54920 0.55551 Alpha virt. eigenvalues -- 0.57406 0.59223 0.59712 0.60778 0.61591 Alpha virt. eigenvalues -- 0.61899 0.65358 0.65423 0.65681 0.67660 Alpha virt. eigenvalues -- 0.68359 0.71103 0.72615 0.72696 0.77104 Alpha virt. eigenvalues -- 0.78417 0.79669 0.81187 0.81545 0.83186 Alpha virt. eigenvalues -- 0.83259 0.83637 0.84140 0.85931 0.86013 Alpha virt. eigenvalues -- 0.86831 0.87095 0.90194 0.92192 0.93311 Alpha virt. eigenvalues -- 0.93717 0.95993 0.96701 0.98359 0.99827 Alpha virt. eigenvalues -- 1.00702 1.03830 1.05266 1.08834 1.09466 Alpha virt. eigenvalues -- 1.15550 1.18938 1.19137 1.22746 1.24605 Alpha virt. eigenvalues -- 1.26293 1.33352 1.33996 1.39665 1.39998 Alpha virt. eigenvalues -- 1.42785 1.50615 1.53233 1.54972 1.60600 Alpha virt. eigenvalues -- 1.63181 1.64182 1.67550 1.68942 1.70081 Alpha virt. eigenvalues -- 1.71015 1.71610 1.72517 1.74026 1.74503 Alpha virt. eigenvalues -- 1.76073 1.78003 1.79803 1.80206 1.82487 Alpha virt. eigenvalues -- 1.84828 1.86222 1.87327 1.90074 1.90940 Alpha virt. eigenvalues -- 1.93886 1.96279 1.98056 1.98425 1.98991 Alpha virt. eigenvalues -- 2.01790 2.02851 2.05550 2.08234 2.10861 Alpha virt. eigenvalues -- 2.12878 2.15400 2.22671 2.24246 2.24354 Alpha virt. eigenvalues -- 2.27164 2.27218 2.35838 2.37433 2.40743 Alpha virt. eigenvalues -- 2.42214 2.43195 2.43888 2.46538 2.49337 Alpha virt. eigenvalues -- 2.52560 2.55910 2.61076 2.61443 2.64028 Alpha virt. eigenvalues -- 2.64659 2.68925 2.70879 2.71088 2.73554 Alpha virt. eigenvalues -- 2.74834 2.81050 2.81423 2.85087 2.87222 Alpha virt. eigenvalues -- 2.93688 2.98173 3.00547 3.14340 3.22830 Alpha virt. eigenvalues -- 4.01669 4.08117 4.13591 4.20146 4.28822 Alpha virt. eigenvalues -- 4.37184 4.43815 4.43994 4.54854 4.59593 Alpha virt. eigenvalues -- 4.60643 4.88951 4.94606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.954159 0.386668 -0.049165 0.660243 0.370517 -0.044407 2 C 0.386668 4.928746 -0.002158 -0.049171 -0.043108 0.005372 3 C -0.049165 -0.002158 4.928766 0.386658 0.005371 -0.043109 4 C 0.660243 -0.049171 0.386658 4.954180 -0.044407 0.370516 5 H 0.370517 -0.043108 0.005371 -0.044407 0.568193 -0.006346 6 H -0.044407 0.005372 -0.043109 0.370516 -0.006346 0.568198 7 C -0.037936 0.370220 -0.037315 -0.029234 0.003147 -0.000127 8 H 0.004974 -0.034439 0.001057 0.000901 -0.000160 0.000017 9 H -0.003734 -0.030727 0.001289 0.001977 0.000453 -0.000011 10 C -0.029232 -0.037310 0.370228 -0.037942 -0.000127 0.003147 11 H 0.000901 0.001059 -0.034437 0.004974 0.000017 -0.000160 12 H 0.001978 0.001287 -0.030732 -0.003734 -0.000011 0.000453 13 H 0.006276 -0.000120 0.372728 -0.034702 -0.000120 -0.005464 14 H -0.034702 0.372725 -0.000120 0.006276 -0.005464 -0.000120 15 C -0.031759 -0.035704 0.343036 -0.035845 -0.000146 0.003271 16 H 0.000954 0.001746 -0.024776 0.004612 0.000018 -0.000160 17 C -0.035848 0.343040 -0.035701 -0.031757 0.003271 -0.000146 18 H 0.004612 -0.024770 0.001748 0.000954 -0.000160 0.000018 19 C 0.001955 0.000967 -0.026450 -0.000182 -0.000019 0.000831 20 C -0.000176 -0.026463 0.000965 0.001955 0.000831 -0.000019 21 O -0.000035 -0.000020 0.000914 -0.001000 0.000000 -0.000106 22 O -0.001001 0.000918 -0.000020 -0.000035 -0.000106 0.000000 23 O -0.000145 0.000088 0.000084 -0.000140 -0.000022 -0.000022 7 8 9 10 11 12 1 C -0.037936 0.004974 -0.003734 -0.029232 0.000901 0.001978 2 C 0.370220 -0.034439 -0.030727 -0.037310 0.001059 0.001287 3 C -0.037315 0.001057 0.001289 0.370228 -0.034437 -0.030732 4 C -0.029234 0.000901 0.001977 -0.037942 0.004974 -0.003734 5 H 0.003147 -0.000160 0.000453 -0.000127 0.000017 -0.000011 6 H -0.000127 0.000017 -0.000011 0.003147 -0.000160 0.000453 7 C 5.075098 0.362658 0.371595 0.351068 -0.032368 -0.029837 8 H 0.362658 0.597705 -0.035068 -0.032368 -0.008287 0.004098 9 H 0.371595 -0.035068 0.572829 -0.029838 0.004097 -0.009699 10 C 0.351068 -0.032368 -0.029838 5.075095 0.362657 0.371594 11 H -0.032368 -0.008287 0.004097 0.362657 0.597700 -0.035068 12 H -0.029837 0.004098 -0.009699 0.371594 -0.035068 0.572834 13 H 0.004969 -0.000142 -0.000124 -0.034556 -0.001829 -0.002221 14 H -0.034556 -0.001828 -0.002222 0.004968 -0.000142 -0.000124 15 C -0.023860 0.001311 0.000345 -0.041359 -0.005680 0.004848 16 H 0.000270 -0.000436 0.000011 -0.005657 0.004893 0.000042 17 C -0.041361 -0.005680 0.004848 -0.023862 0.001311 0.000346 18 H -0.005654 0.004892 0.000042 0.000269 -0.000436 0.000011 19 C -0.000035 -0.000015 0.000009 0.004046 0.000097 -0.000107 20 C 0.004047 0.000097 -0.000107 -0.000035 -0.000015 0.000009 21 O -0.000004 0.000000 0.000000 0.000056 -0.000001 0.000000 22 O 0.000057 -0.000001 0.000000 -0.000004 0.000000 0.000000 23 O -0.000095 0.000001 0.000001 -0.000095 0.000001 0.000001 13 14 15 16 17 18 1 C 0.006276 -0.034702 -0.031759 0.000954 -0.035848 0.004612 2 C -0.000120 0.372725 -0.035704 0.001746 0.343040 -0.024770 3 C 0.372728 -0.000120 0.343036 -0.024776 -0.035701 0.001748 4 C -0.034702 0.006276 -0.035845 0.004612 -0.031757 0.000954 5 H -0.000120 -0.005464 -0.000146 0.000018 0.003271 -0.000160 6 H -0.005464 -0.000120 0.003271 -0.000160 -0.000146 0.000018 7 C 0.004969 -0.034556 -0.023860 0.000270 -0.041361 -0.005654 8 H -0.000142 -0.001828 0.001311 -0.000436 -0.005680 0.004892 9 H -0.000124 -0.002222 0.000345 0.000011 0.004848 0.000042 10 C -0.034556 0.004968 -0.041359 -0.005657 -0.023862 0.000269 11 H -0.001829 -0.000142 -0.005680 0.004893 0.001311 -0.000436 12 H -0.002221 -0.000124 0.004848 0.000042 0.000346 0.000011 13 H 0.579164 -0.000001 -0.042557 -0.002327 0.005751 -0.000150 14 H -0.000001 0.579165 0.005750 -0.000150 -0.042550 -0.002329 15 C -0.042557 0.005750 5.434391 0.346944 0.242987 -0.027268 16 H -0.002327 -0.000150 0.346944 0.549532 -0.027266 -0.005424 17 C 0.005751 -0.042550 0.242987 -0.027266 5.434407 0.346939 18 H -0.000150 -0.002329 -0.027268 -0.005424 0.346939 0.549522 19 C -0.002817 -0.000062 0.293438 -0.026179 -0.041801 0.003367 20 C -0.000062 -0.002818 -0.041804 0.003368 0.293437 -0.026175 21 O 0.004505 0.000001 -0.075939 -0.000810 0.003303 -0.000043 22 O 0.000001 0.004505 0.003302 -0.000043 -0.075943 -0.000811 23 O 0.000126 0.000126 -0.092812 0.001696 -0.092815 0.001695 19 20 21 22 23 1 C 0.001955 -0.000176 -0.000035 -0.001001 -0.000145 2 C 0.000967 -0.026463 -0.000020 0.000918 0.000088 3 C -0.026450 0.000965 0.000914 -0.000020 0.000084 4 C -0.000182 0.001955 -0.001000 -0.000035 -0.000140 5 H -0.000019 0.000831 0.000000 -0.000106 -0.000022 6 H 0.000831 -0.000019 -0.000106 0.000000 -0.000022 7 C -0.000035 0.004047 -0.000004 0.000057 -0.000095 8 H -0.000015 0.000097 0.000000 -0.000001 0.000001 9 H 0.000009 -0.000107 0.000000 0.000000 0.000001 10 C 0.004046 -0.000035 0.000056 -0.000004 -0.000095 11 H 0.000097 -0.000015 -0.000001 0.000000 0.000001 12 H -0.000107 0.000009 0.000000 0.000000 0.000001 13 H -0.002817 -0.000062 0.004505 0.000001 0.000126 14 H -0.000062 -0.002818 0.000001 0.004505 0.000126 15 C 0.293438 -0.041804 -0.075939 0.003302 -0.092812 16 H -0.026179 0.003368 -0.000810 -0.000043 0.001696 17 C -0.041801 0.293437 0.003303 -0.075943 -0.092815 18 H 0.003367 -0.026175 -0.000043 -0.000811 0.001695 19 C 4.354750 -0.018278 0.607566 -0.000105 0.218186 20 C -0.018278 4.354750 -0.000106 0.607561 0.218190 21 O 0.607566 -0.000106 7.962476 -0.000029 -0.065050 22 O -0.000105 0.607561 -0.000029 7.962480 -0.065048 23 O 0.218186 0.218190 -0.065050 -0.065048 8.319072 Mulliken charges: 1 1 C -0.125096 2 C -0.128846 3 C -0.128861 4 C -0.125098 5 H 0.148378 6 H 0.148375 7 C -0.270745 8 H 0.140714 9 H 0.154033 10 C -0.270744 11 H 0.140716 12 H 0.154032 13 H 0.153674 14 H 0.153671 15 C -0.224890 16 H 0.179143 17 C -0.224908 18 H 0.179149 19 C 0.630837 20 C 0.630847 21 O -0.435679 22 O -0.435678 23 O -0.443023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023282 2 C 0.024825 3 C 0.024813 4 C 0.023276 7 C 0.024002 10 C 0.024004 15 C -0.045747 17 C -0.045759 19 C 0.630837 20 C 0.630847 21 O -0.435679 22 O -0.435678 23 O -0.443023 APT charges: 1 1 C -0.509262 2 C -0.590959 3 C -0.590932 4 C -0.509323 5 H 0.570244 6 H 0.570217 7 C -1.013902 8 H 0.448618 9 H 0.591853 10 C -1.013905 11 H 0.448666 12 H 0.591810 13 H 0.511074 14 H 0.511097 15 C -0.479105 16 H 0.492726 17 C -0.479122 18 H 0.492735 19 C -0.394965 20 C -0.394860 21 O 0.434645 22 O 0.434537 23 O -0.121886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060982 2 C -0.079863 3 C -0.079858 4 C 0.060894 7 C 0.026570 10 C 0.026570 15 C 0.013621 17 C 0.013614 19 C -0.394965 20 C -0.394860 21 O 0.434645 22 O 0.434537 23 O -0.121886 Electronic spatial extent (au): = 1861.3393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8019 Y= -0.0001 Z= -1.4712 Tot= 5.0223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9671 YY= -82.7105 ZZ= -68.8110 XY= -0.0005 XZ= -2.1238 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1375 YY= -4.8809 ZZ= 9.0185 XY= -0.0005 XZ= -2.1238 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8838 YYY= -0.0057 ZZZ= 3.1212 XYY= -16.8872 XXY= -0.0012 XXZ= -4.3942 XZZ= 13.4800 YZZ= 0.0011 YYZ= 1.3351 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1267.2385 YYYY= -841.7804 ZZZZ= -331.1422 XXXY= -0.0299 XXXZ= -11.8440 YYYX= -0.0333 YYYZ= -0.0089 ZZZX= -6.2062 ZZZY= -0.0035 XXYY= -378.3426 XXZZ= -264.0963 YYZZ= -175.1477 XXYZ= -0.0001 YYXZ= -7.3817 ZZXY= -0.0107 N-N= 8.302004503889D+02 E-N=-3.087696246842D+03 KE= 6.072015109038D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.871 0.001 190.725 5.136 0.004 126.825 This type of calculation cannot be archived. THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 1 days 2 hours 28 minutes 49.5 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 8 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 30 20:46:56 2015.