Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88105/Gau-12180.inp" -scrdir="/home/scan-user-1/run/88105/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12181. 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 13-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6507216.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=80,recorrect=never,calcall) rb3lyp/6-31g(d) geom=conn ectivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=80,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=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=80,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=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=80,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.41387 -0.69895 -1.11324 C 0.41388 0.69896 -1.11324 C 1.48633 1.13859 -0.19386 O 2.03599 -0.00001 0.40777 C 1.48632 -1.1386 -0.19386 O 1.87698 2.24267 0.07732 O 1.87694 -2.24269 0.07732 C -2.33298 0.70173 -0.70132 C -2.33297 -0.70171 -0.70133 C -1.41047 -1.36726 0.09996 C -1.41048 1.36727 0.09997 C -1.03482 0.77919 1.44417 C -1.03484 -0.77919 1.44416 H 0.12683 -1.33968 -1.93405 H 0.12684 1.3397 -1.93404 H -1.28438 2.44236 -0.00416 H -2.87027 1.23978 -1.47908 H -2.87027 -1.23976 -1.47909 H -1.28439 -2.44235 -0.0042 H -0.08007 -1.18325 1.79195 H -1.78335 -1.14054 2.16152 H -0.08003 1.18324 1.79191 H -1.78331 1.14056 2.16155 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 = 80 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413867 -0.698947 -1.113240 2 6 0 0.413883 0.698955 -1.113240 3 6 0 1.486334 1.138588 -0.193862 4 8 0 2.035993 -0.000012 0.407768 5 6 0 1.486318 -1.138597 -0.193863 6 8 0 1.876977 2.242674 0.077315 7 8 0 1.876943 -2.242689 0.077316 8 6 0 -2.332977 0.701731 -0.701323 9 6 0 -2.332970 -0.701713 -0.701326 10 6 0 -1.410473 -1.367256 0.099962 11 6 0 -1.410475 1.367265 0.099974 12 6 0 -1.034819 0.779192 1.444167 13 6 0 -1.034836 -0.779191 1.444164 14 1 0 0.126825 -1.339676 -1.934054 15 1 0 0.126836 1.339700 -1.934039 16 1 0 -1.284384 2.442360 -0.004158 17 1 0 -2.870274 1.239784 -1.479077 18 1 0 -2.870265 -1.239761 -1.479085 19 1 0 -1.284392 -2.442350 -0.004196 20 1 0 -0.080069 -1.183247 1.791946 21 1 0 -1.783353 -1.140542 2.161519 22 1 0 -0.080033 1.183236 1.791914 23 1 0 -1.783308 1.140558 2.161545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397902 0.000000 3 C 2.317752 1.479420 0.000000 4 O 2.330937 2.330936 1.400176 0.000000 5 C 1.479425 2.317751 2.277185 1.400171 0.000000 6 O 3.494459 2.437444 1.202142 2.272471 3.414549 7 O 2.437448 3.494458 3.414549 2.272465 1.202142 8 C 3.110744 2.777575 3.877563 4.561844 4.269817 9 C 2.777552 3.110747 4.269814 4.561832 3.877544 10 C 2.290570 3.011538 3.841494 3.720515 2.920619 11 C 3.011535 2.290591 2.920640 3.720528 3.841496 12 C 3.289972 2.940324 3.027956 3.333342 3.566117 13 C 2.940322 3.289987 3.566133 3.333351 3.027957 14 H 1.080121 2.216338 3.319386 3.305110 2.217413 15 H 2.216344 1.080121 2.217408 3.305113 3.319391 16 H 3.739242 2.674628 3.068010 4.142435 4.531670 17 H 3.831200 3.348435 4.543352 5.400809 5.127218 18 H 3.348409 3.831200 5.127211 5.400792 4.543330 19 H 2.674606 3.739240 4.531668 4.142425 3.067993 20 H 2.986407 3.496681 3.433361 2.791722 2.529624 21 H 3.968227 4.351510 4.629590 4.354751 4.029712 22 H 3.496637 2.986369 2.529586 2.791684 3.433318 23 H 4.351502 3.968234 4.029703 4.354732 4.629573 6 7 8 9 10 6 O 0.000000 7 O 4.485363 0.000000 8 C 4.550219 5.196086 0.000000 9 C 5.196090 4.550193 1.403444 0.000000 10 C 4.882564 3.402058 2.402869 1.391406 0.000000 11 C 3.402087 4.882561 1.391410 2.402863 2.734521 12 C 3.533924 4.413435 2.508853 2.912287 2.560321 13 C 4.413457 3.533915 2.912287 2.508841 1.514530 14 H 4.465632 2.814952 3.426017 2.824395 2.549758 15 H 2.814942 4.465639 2.824407 3.426017 3.718614 16 H 3.168709 5.652461 2.148343 3.386853 3.813124 17 H 5.095541 6.089831 1.087700 2.159399 3.379503 18 H 6.089831 5.095511 2.159394 1.087700 2.154214 19 H 5.652464 3.168682 3.386851 2.148330 1.087461 20 H 4.301967 2.809318 3.852937 3.394679 2.160242 21 H 5.402599 4.353894 3.448466 2.947971 2.107239 22 H 2.809296 4.301926 3.394677 3.852921 3.337332 23 H 4.353890 5.402574 2.948002 3.448495 3.267761 11 12 13 14 15 11 C 0.000000 12 C 1.514530 0.000000 13 C 2.560317 1.558383 0.000000 14 H 3.718614 4.153480 3.616069 0.000000 15 H 2.549763 3.616060 4.153485 2.679376 0.000000 16 H 1.087461 2.219472 3.540946 4.474350 2.632839 17 H 2.154221 3.482297 3.998804 3.980354 3.033091 18 H 3.379497 3.998804 3.482285 3.033072 3.980354 19 H 3.813124 3.540957 2.219487 2.632826 4.474345 20 H 3.337343 2.209901 1.093523 3.735017 4.504557 21 H 3.267736 2.181806 1.097930 4.523511 5.154999 22 H 2.160232 1.093525 2.209909 4.504521 3.734970 23 H 2.107244 1.097931 2.181807 5.155007 4.523507 16 17 18 19 20 16 H 0.000000 17 H 2.477221 0.000000 18 H 4.271820 2.479545 0.000000 19 H 4.884710 4.271815 2.477198 0.000000 20 H 4.221539 4.935171 4.299771 2.502371 0.000000 21 H 4.216197 4.483446 3.800687 2.575653 1.743440 22 H 2.502345 4.299770 4.935154 4.221536 2.366483 23 H 2.575633 3.800720 4.483479 4.216228 2.904771 21 22 23 21 H 0.000000 22 H 2.904798 0.000000 23 H 2.281100 1.743443 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): 1.1958773 0.8576529 0.6606231 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 814.1683894481 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310962 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.17D-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= 9.77D-02 1.03D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-03 4.63D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 7.79D-06 5.57D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.72D-08 1.78D-05. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.83D-11 7.78D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20307 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27932 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60040 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76276 0.76493 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03241 1.07039 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13319 1.16470 1.17526 1.21530 1.22877 Alpha virt. eigenvalues -- 1.24037 1.27617 1.33207 1.35505 1.38809 Alpha virt. eigenvalues -- 1.38851 1.39708 1.43767 1.47163 1.47351 Alpha virt. eigenvalues -- 1.48137 1.50626 1.51623 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68558 1.70753 1.71615 1.73487 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78512 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85175 1.87087 1.89812 Alpha virt. eigenvalues -- 1.94859 1.95140 1.95990 1.98227 1.98761 Alpha virt. eigenvalues -- 2.04132 2.04614 2.06700 2.09127 2.09853 Alpha virt. eigenvalues -- 2.14602 2.15955 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25856 2.28492 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42319 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55808 2.58304 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67469 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09370 3.14510 3.23548 Alpha virt. eigenvalues -- 4.04691 4.11119 4.12093 4.20150 4.28984 Alpha virt. eigenvalues -- 4.29799 4.37615 4.39941 4.48850 4.55245 Alpha virt. eigenvalues -- 4.58703 4.73812 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385459 0.356865 -0.029124 -0.098227 0.327333 0.003832 2 C 0.356865 5.385454 0.327337 -0.098227 -0.029124 -0.074052 3 C -0.029124 0.327337 4.324116 0.209104 -0.024538 0.590930 4 O -0.098227 -0.098227 0.209104 8.376157 0.209108 -0.063852 5 C 0.327333 -0.029124 -0.024538 0.209108 4.324116 -0.000008 6 O 0.003832 -0.074052 0.590930 -0.063852 -0.000008 7.998515 7 O -0.074052 0.003832 -0.000008 -0.063853 0.590930 -0.000030 8 C -0.028564 -0.010268 0.000628 -0.000002 0.000411 0.000156 9 C -0.010269 -0.028564 0.000411 -0.000002 0.000629 0.000003 10 C 0.099046 -0.016544 -0.000146 -0.001346 -0.001988 0.000013 11 C -0.016544 0.099043 -0.001988 -0.001346 -0.000146 -0.000623 12 C -0.009483 -0.004648 -0.004080 0.001220 0.000600 -0.003710 13 C -0.004648 -0.009484 0.000600 0.001220 -0.004080 0.000024 14 H 0.365870 -0.031302 0.004090 0.002656 -0.029700 -0.000034 15 H -0.031302 0.365870 -0.029701 0.002656 0.004090 0.000190 16 H 0.001322 -0.011803 -0.000329 0.000042 -0.000007 0.002160 17 H -0.000162 0.000790 -0.000021 0.000000 0.000006 -0.000001 18 H 0.000790 -0.000162 0.000006 0.000000 -0.000021 0.000000 19 H -0.011803 0.001322 -0.000007 0.000042 -0.000329 0.000000 20 H -0.008219 0.000913 -0.000192 -0.000004 0.007963 -0.000013 21 H 0.001864 0.000118 -0.000058 0.000040 0.000185 -0.000001 22 H 0.000913 -0.008220 0.007964 -0.000004 -0.000192 0.004250 23 H 0.000118 0.001864 0.000185 0.000040 -0.000058 -0.000021 7 8 9 10 11 12 1 C -0.074052 -0.028564 -0.010269 0.099046 -0.016544 -0.009483 2 C 0.003832 -0.010268 -0.028564 -0.016544 0.099043 -0.004648 3 C -0.000008 0.000628 0.000411 -0.000146 -0.001988 -0.004080 4 O -0.063853 -0.000002 -0.000002 -0.001346 -0.001346 0.001220 5 C 0.590930 0.000411 0.000629 -0.001988 -0.000146 0.000600 6 O -0.000030 0.000156 0.000003 0.000013 -0.000623 -0.003710 7 O 7.998516 0.000003 0.000156 -0.000623 0.000013 0.000024 8 C 0.000003 4.899064 0.514822 -0.039102 0.538843 -0.031817 9 C 0.000156 0.514822 4.899070 0.538841 -0.039101 -0.029368 10 C -0.000623 -0.039102 0.538841 4.979788 -0.022525 -0.033534 11 C 0.000013 0.538843 -0.039101 -0.022525 4.979788 0.381306 12 C 0.000024 -0.031817 -0.029368 -0.033534 0.381306 5.081283 13 C -0.003710 -0.029367 -0.031818 0.381306 -0.033535 0.321504 14 H 0.000190 -0.000017 -0.004737 -0.010206 0.000915 0.000096 15 H -0.000034 -0.004736 -0.000017 0.000915 -0.010205 0.000908 16 H 0.000000 -0.039219 0.006560 0.000205 0.364983 -0.045514 17 H 0.000000 0.370492 -0.047983 0.005577 -0.048887 0.005150 18 H -0.000001 -0.047983 0.370492 -0.048888 0.005577 -0.000144 19 H 0.002160 0.006560 -0.039220 0.364984 0.000205 0.004806 20 H 0.004250 0.000809 0.003526 -0.031111 0.001458 -0.026269 21 H -0.000021 0.001710 -0.006106 -0.038407 0.001985 -0.032829 22 H -0.000013 0.003526 0.000809 0.001458 -0.031112 0.360082 23 H -0.000001 -0.006105 0.001709 0.001986 -0.038407 0.376815 13 14 15 16 17 18 1 C -0.004648 0.365870 -0.031302 0.001322 -0.000162 0.000790 2 C -0.009484 -0.031302 0.365870 -0.011803 0.000790 -0.000162 3 C 0.000600 0.004090 -0.029701 -0.000329 -0.000021 0.000006 4 O 0.001220 0.002656 0.002656 0.000042 0.000000 0.000000 5 C -0.004080 -0.029700 0.004090 -0.000007 0.000006 -0.000021 6 O 0.000024 -0.000034 0.000190 0.002160 -0.000001 0.000000 7 O -0.003710 0.000190 -0.000034 0.000000 0.000000 -0.000001 8 C -0.029367 -0.000017 -0.004736 -0.039219 0.370492 -0.047983 9 C -0.031818 -0.004737 -0.000017 0.006560 -0.047983 0.370492 10 C 0.381306 -0.010206 0.000915 0.000205 0.005577 -0.048888 11 C -0.033535 0.000915 -0.010205 0.364983 -0.048887 0.005577 12 C 0.321504 0.000096 0.000908 -0.045514 0.005150 -0.000144 13 C 5.081280 0.000908 0.000096 0.004806 -0.000144 0.005150 14 H 0.000908 0.528281 -0.002775 -0.000033 -0.000002 0.000776 15 H 0.000096 -0.002775 0.528280 -0.000684 0.000776 -0.000002 16 H 0.004806 -0.000033 -0.000684 0.562646 -0.006820 -0.000125 17 H -0.000144 -0.000002 0.000776 -0.006820 0.585940 -0.006812 18 H 0.005150 0.000776 -0.000002 -0.000125 -0.006812 0.585942 19 H -0.045513 -0.000684 -0.000033 -0.000003 -0.000125 -0.006820 20 H 0.360083 0.000148 -0.000021 -0.000129 0.000013 -0.000168 21 H 0.376815 -0.000035 0.000005 -0.000103 -0.000004 -0.000045 22 H -0.026268 -0.000021 0.000148 -0.000898 -0.000168 0.000013 23 H -0.032829 0.000005 -0.000035 -0.000810 -0.000045 -0.000004 19 20 21 22 23 1 C -0.011803 -0.008219 0.001864 0.000913 0.000118 2 C 0.001322 0.000913 0.000118 -0.008220 0.001864 3 C -0.000007 -0.000192 -0.000058 0.007964 0.000185 4 O 0.000042 -0.000004 0.000040 -0.000004 0.000040 5 C -0.000329 0.007963 0.000185 -0.000192 -0.000058 6 O 0.000000 -0.000013 -0.000001 0.004250 -0.000021 7 O 0.002160 0.004250 -0.000021 -0.000013 -0.000001 8 C 0.006560 0.000809 0.001710 0.003526 -0.006105 9 C -0.039220 0.003526 -0.006106 0.000809 0.001709 10 C 0.364984 -0.031111 -0.038407 0.001458 0.001986 11 C 0.000205 0.001458 0.001985 -0.031112 -0.038407 12 C 0.004806 -0.026269 -0.032829 0.360082 0.376815 13 C -0.045513 0.360083 0.376815 -0.026268 -0.032829 14 H -0.000684 0.000148 -0.000035 -0.000021 0.000005 15 H -0.000033 -0.000021 0.000005 0.000148 -0.000035 16 H -0.000003 -0.000129 -0.000103 -0.000898 -0.000810 17 H -0.000125 0.000013 -0.000004 -0.000168 -0.000045 18 H -0.006820 -0.000168 -0.000045 0.000013 -0.000004 19 H 0.562645 -0.000898 -0.000810 -0.000129 -0.000103 20 H -0.000898 0.544449 -0.035937 -0.008526 0.003827 21 H -0.000810 -0.035937 0.572291 0.003827 -0.012212 22 H -0.000129 -0.008526 0.003827 0.544450 -0.035937 23 H -0.000103 0.003827 -0.012212 -0.035937 0.572290 Mulliken charges: 1 1 C -0.221014 2 C -0.221011 3 C 0.624819 4 O -0.475421 5 C 0.624820 6 O -0.457727 7 O -0.457727 8 C -0.099842 9 C -0.099842 10 C -0.129700 11 C -0.129700 12 C -0.312398 13 C -0.312398 14 H 0.175611 15 H 0.175611 16 H 0.163752 17 H 0.142430 18 H 0.142429 19 H 0.163753 20 H 0.184049 21 H 0.167728 22 H 0.184050 23 H 0.167728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045402 2 C -0.045400 3 C 0.624819 4 O -0.475421 5 C 0.624820 6 O -0.457727 7 O -0.457727 8 C 0.042588 9 C 0.042587 10 C 0.034053 11 C 0.034052 12 C 0.039380 13 C 0.039380 APT charges: 1 1 C -0.585385 2 C -0.585379 3 C -0.354178 4 O -0.183917 5 C -0.354178 6 O 0.386404 7 O 0.386398 8 C -0.405907 9 C -0.405921 10 C -0.682997 11 C -0.683003 12 C -0.897958 13 C -0.897972 14 H 0.550642 15 H 0.550640 16 H 0.509087 17 H 0.628218 18 H 0.628213 19 H 0.509090 20 H 0.340564 21 H 0.603492 22 H 0.340555 23 H 0.603493 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.034743 2 C -0.034740 3 C -0.354178 4 O -0.183917 5 C -0.354178 6 O 0.386404 7 O 0.386398 8 C 0.222311 9 C 0.222292 10 C -0.173906 11 C -0.173916 12 C 0.046090 13 C 0.046083 Electronic spatial extent (au): = 1897.9401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3050 Y= 0.0000 Z= -1.6315 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4259 YY= -81.7949 ZZ= -68.4206 XY= 0.0000 XZ= -1.7992 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2121 YY= -4.5811 ZZ= 8.7932 XY= 0.0000 XZ= -1.7992 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6057 YYY= 0.0004 ZZZ= 0.8657 XYY= -26.9243 XXY= -0.0003 XXZ= -10.7843 XZZ= 0.2121 YZZ= 0.0000 YYZ= -4.0869 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8835 YYYY= -844.9394 ZZZZ= -410.8853 XXXY= -0.0008 XXXZ= 8.2161 YYYX= 0.0002 YYYZ= 0.0002 ZZZX= 4.2197 ZZZY= 0.0001 XXYY= -374.7158 XXZZ= -253.6029 YYZZ= -189.1895 XXYZ= -0.0002 YYXZ= 0.9345 ZZXY= -0.0001 N-N= 8.141683894481D+02 E-N=-3.055689886292D+03 KE= 6.071046517086D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 224.835 0.001 242.573 7.538 0.000 134.569 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001852 0.000000437 0.000000255 2 6 -0.000000737 -0.000000514 0.000000982 3 6 0.000000408 -0.000001334 0.000001013 4 8 0.000000977 0.000001832 0.000004676 5 6 -0.000000473 0.000000118 0.000001114 6 8 0.000000487 -0.000000223 0.000004123 7 8 0.000000169 -0.000000392 0.000003304 8 6 0.000003657 0.000002671 0.000001181 9 6 -0.000001308 -0.000001004 -0.000003598 10 6 0.000000112 -0.000000312 -0.000000561 11 6 -0.000002519 0.000000708 -0.000001008 12 6 -0.000001787 0.000000902 -0.000002547 13 6 -0.000001007 -0.000001320 -0.000000654 14 1 0.000002352 0.000000152 0.000001490 15 1 0.000002516 -0.000000647 0.000000726 16 1 -0.000000663 0.000000100 -0.000002140 17 1 0.000002104 -0.000000128 -0.000002698 18 1 0.000002045 -0.000000071 -0.000002917 19 1 0.000000153 0.000000249 -0.000000097 20 1 -0.000001573 0.000000268 -0.000000245 21 1 -0.000002390 -0.000000437 -0.000001300 22 1 -0.000002391 -0.000001413 0.000000680 23 1 -0.000001982 0.000000358 -0.000001776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004676 RMS 0.000001678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2790 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363888 -0.694520 -1.120035 2 6 0 0.363904 0.694529 -1.120035 3 6 0 1.423183 1.137902 -0.188858 4 8 0 1.970949 -0.000012 0.415486 5 6 0 1.423167 -1.137911 -0.188859 6 8 0 1.810675 2.242760 0.083878 7 8 0 1.810641 -2.242775 0.083879 8 6 0 -2.397485 0.704876 -0.694011 9 6 0 -2.397478 -0.704858 -0.694014 10 6 0 -1.493422 -1.372149 0.115220 11 6 0 -1.493424 1.372159 0.115232 12 6 0 -1.101070 0.779354 1.451223 13 6 0 -1.101087 -0.779353 1.451220 14 1 0 0.055164 -1.343389 -1.926152 15 1 0 0.055175 1.343413 -1.926137 16 1 0 -1.359831 2.445943 0.007249 17 1 0 -2.924992 1.239269 -1.481103 18 1 0 -2.924983 -1.239246 -1.481111 19 1 0 -1.359839 -2.445933 0.007211 20 1 0 -0.143877 -1.183699 1.791962 21 1 0 -1.842815 -1.139148 2.176653 22 1 0 -0.143841 1.183688 1.791929 23 1 0 -1.842769 1.139165 2.176679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389049 0.000000 3 C 2.312351 1.478426 0.000000 4 O 2.328693 2.328692 1.400045 0.000000 5 C 1.478431 2.312350 2.275813 1.400040 0.000000 6 O 3.488583 2.437124 1.202184 2.272813 3.413720 7 O 2.437128 3.488582 3.413720 2.272806 1.202184 8 C 3.124898 2.794078 3.878170 4.561914 4.271818 9 C 2.794055 3.124901 4.271815 4.561902 3.878150 10 C 2.331231 3.040834 3.859976 3.738287 2.941739 11 C 3.040831 2.331251 2.941759 3.738299 3.859977 12 C 3.306021 2.960525 3.031547 3.334285 3.568970 13 C 2.960524 3.306037 3.568987 3.334294 3.031548 14 H 1.079892 2.213200 3.323623 3.310312 2.220775 15 H 2.213205 1.079891 2.220770 3.310314 3.323628 16 H 3.755594 2.703605 3.081331 4.152523 4.541756 17 H 3.832316 3.353200 4.537268 5.394729 5.121266 18 H 3.353173 3.832314 5.121260 5.394713 4.537245 19 H 2.703583 3.755592 4.541754 4.152513 3.081313 20 H 2.996139 3.502186 3.430621 2.787165 2.526139 21 H 3.991915 4.370370 4.631128 4.352486 4.032653 22 H 3.502141 2.996100 2.526100 2.787127 3.430577 23 H 4.370361 3.991920 4.032644 4.352467 4.631111 6 7 8 9 10 6 O 0.000000 7 O 4.485535 0.000000 8 C 4.547396 5.196352 0.000000 9 C 5.196356 4.547369 1.409734 0.000000 10 C 4.897511 3.416987 2.405456 1.384722 0.000000 11 C 3.417016 4.897506 1.384726 2.405450 2.744308 12 C 3.534041 4.413723 2.507642 2.913005 2.562774 13 C 4.413745 3.534032 2.913005 2.507630 1.513351 14 H 4.470179 2.816171 3.424770 2.818038 2.562450 15 H 2.816161 4.470186 2.818051 3.424770 3.733574 16 H 3.177934 5.660551 2.144716 3.390579 3.821954 17 H 5.087504 6.082764 1.087821 2.162732 3.378927 18 H 6.082763 5.087474 2.162727 1.087821 2.148326 19 H 5.660554 3.177906 3.390578 2.144704 1.087438 20 H 4.298656 2.803450 3.850393 3.389407 2.160613 21 H 5.400463 4.352635 3.456703 2.955840 2.103775 22 H 2.803428 4.298614 3.389405 3.850376 3.341411 23 H 4.352630 5.400438 2.955871 3.456732 3.267775 11 12 13 14 15 11 C 0.000000 12 C 1.513351 0.000000 13 C 2.562771 1.558707 0.000000 14 H 3.733574 4.153261 3.614097 0.000000 15 H 2.562455 3.614087 4.153266 2.686802 0.000000 16 H 1.087438 2.220256 3.543238 4.483223 2.637384 17 H 2.148332 3.483784 3.999998 3.968567 3.015013 18 H 3.378921 3.999998 3.483772 3.014993 3.968566 19 H 3.821954 3.543249 2.220271 2.637371 4.483218 20 H 3.341423 2.210407 1.093549 3.726861 4.500020 21 H 3.267751 2.181075 1.098119 4.525158 5.157360 22 H 2.160604 1.093550 2.210414 4.499983 3.726813 23 H 2.103780 1.098120 2.181076 5.157368 4.525153 16 17 18 19 20 16 H 0.000000 17 H 2.474062 0.000000 18 H 4.271479 2.478515 0.000000 19 H 4.891876 4.271475 2.474040 0.000000 20 H 4.223511 4.931361 4.295421 2.501426 0.000000 21 H 4.218112 4.495237 3.815802 2.578262 1.742516 22 H 2.501400 4.295419 4.931343 4.223508 2.367387 23 H 2.578241 3.815834 4.495270 4.218144 2.903435 21 22 23 21 H 0.000000 22 H 2.903462 0.000000 23 H 2.278313 1.742518 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): 1.1925634 0.8543508 0.6591395 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 813.2904735367 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.123706 0.000000 0.011371 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679587274 A.U. after 13 cycles NFock= 13 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= 2.18D-01 1.11D-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= 1.02D-01 1.10D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.22D-03 5.25D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 8.19D-06 5.81D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.80D-08 1.69D-05. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-11 7.71D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.002376518 0.000179134 -0.002220380 2 6 0.002373916 -0.000179171 -0.002219635 3 6 0.000481944 -0.000079015 -0.000136258 4 8 0.000091503 0.000001836 0.000360333 5 6 0.000481037 0.000077802 -0.000136178 6 8 -0.000222586 -0.000031419 0.000115756 7 8 -0.000222925 0.000030822 0.000114911 8 6 0.000051871 0.000430208 0.000067507 9 6 0.000046944 -0.000428560 0.000062712 10 6 -0.002614418 -0.000821097 0.001532409 11 6 -0.002616997 0.000821442 0.001531922 12 6 -0.000217295 0.000053774 0.000212780 13 6 -0.000216536 -0.000054196 0.000214725 14 1 -0.000003957 0.000102741 0.000173860 15 1 -0.000003786 -0.000103233 0.000173095 16 1 -0.000176596 0.000045232 0.000099527 17 1 0.000159142 -0.000025023 -0.000044526 18 1 0.000159093 0.000024826 -0.000044748 19 1 -0.000175774 -0.000044882 0.000101569 20 1 0.000006454 -0.000004697 -0.000100226 21 1 0.000118202 0.000031528 0.000120321 22 1 0.000005634 0.000003551 -0.000099311 23 1 0.000118614 -0.000031604 0.000119835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002616997 RMS 0.000785626 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 = 0.000002655 at pt 18 Maximum DWI gradient std dev = 0.041710122 at pt 21 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27896 NET REACTION COORDINATE UP TO THIS POINT = 0.27896 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379461 -0.690801 -1.133048 2 6 0 0.379470 0.690808 -1.133047 3 6 0 1.425945 1.137258 -0.190033 4 8 0 1.971466 -0.000009 0.417171 5 6 0 1.425929 -1.137267 -0.190033 6 8 0 1.809809 2.242864 0.084601 7 8 0 1.809775 -2.242880 0.084600 8 6 0 -2.396685 0.707808 -0.693017 9 6 0 -2.396684 -0.707790 -0.693025 10 6 0 -1.510646 -1.377008 0.124613 11 6 0 -1.510646 1.377020 0.124625 12 6 0 -1.102228 0.779503 1.452539 13 6 0 -1.102242 -0.779501 1.452537 14 1 0 0.050289 -1.346513 -1.924749 15 1 0 0.050301 1.346527 -1.924743 16 1 0 -1.371868 2.449886 0.014130 17 1 0 -2.915293 1.239112 -1.488073 18 1 0 -2.915289 -1.239086 -1.488088 19 1 0 -1.371868 -2.449873 0.014111 20 1 0 -0.142347 -1.183968 1.785583 21 1 0 -1.836411 -1.137956 2.186480 22 1 0 -0.142321 1.183953 1.785569 23 1 0 -1.836376 1.137967 2.186498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381609 0.000000 3 C 2.307857 1.477735 0.000000 4 O 2.326984 2.326984 1.399881 0.000000 5 C 1.477736 2.307858 2.274525 1.399880 0.000000 6 O 3.483526 2.436681 1.202140 2.273151 3.412928 7 O 2.436681 3.483526 3.412928 2.273151 1.202140 8 C 3.139542 2.810864 3.879423 4.562266 4.274305 9 C 2.810852 3.139543 4.274307 4.562261 3.879410 10 C 2.371728 3.070848 3.878673 3.755905 2.963098 11 C 3.070851 2.371743 2.963117 3.755916 3.878676 12 C 3.323019 2.981367 3.036065 3.335749 3.572623 13 C 2.981368 3.323029 3.572637 3.335757 3.036063 14 H 1.079400 2.210391 3.327280 3.314904 2.223828 15 H 2.210392 1.079400 2.223828 3.314906 3.327282 16 H 3.774531 2.734512 3.097166 4.164411 4.553792 17 H 3.834842 3.358891 4.532288 5.389415 5.116473 18 H 3.358876 3.834838 5.116471 5.389407 4.532272 19 H 2.734494 3.774524 4.553783 4.164394 3.097140 20 H 3.005645 3.507916 3.427928 2.782538 2.522842 21 H 4.016129 4.390189 4.633290 4.350322 4.036171 22 H 3.507888 3.005623 2.522824 2.782512 3.427896 23 H 4.390183 4.016130 4.036166 4.350307 4.633274 6 7 8 9 10 6 O 0.000000 7 O 4.485744 0.000000 8 C 4.544852 5.196687 0.000000 9 C 5.196696 4.544832 1.415598 0.000000 10 C 4.912280 3.431695 2.408328 1.378930 0.000000 11 C 3.431722 4.912278 1.378930 2.408328 2.754028 12 C 3.534493 4.414274 2.506825 2.913949 2.565294 13 C 4.414293 3.534483 2.913945 2.506822 1.512346 14 H 4.474039 2.817224 3.424191 2.812968 2.576302 15 H 2.817224 4.474042 2.812979 3.424191 3.748874 16 H 3.189185 5.670086 2.141294 3.394294 3.831003 17 H 5.080100 6.076499 1.087820 2.165983 3.379035 18 H 6.076502 5.080077 2.165984 1.087820 2.143093 19 H 5.670081 3.189148 3.394294 2.141295 1.087433 20 H 4.295047 2.797394 3.847638 3.384122 2.160631 21 H 5.398403 4.351255 3.465870 2.964877 2.101086 22 H 2.797391 4.295015 3.384119 3.847632 3.345087 23 H 4.351257 5.398381 2.964893 3.465894 3.268420 11 12 13 14 15 11 C 0.000000 12 C 1.512346 0.000000 13 C 2.565293 1.559004 0.000000 14 H 3.748878 4.153831 3.613293 0.000000 15 H 2.576314 3.613292 4.153838 2.693040 0.000000 16 H 1.087433 2.220790 3.545512 4.493821 2.645599 17 H 2.143093 3.485061 4.001143 3.958639 2.999495 18 H 3.379034 4.001147 3.485058 2.999477 3.958634 19 H 3.831003 3.545511 2.220790 2.645583 4.493815 20 H 3.345099 2.210771 1.093577 3.718883 4.495224 21 H 3.268405 2.180445 1.098256 4.528281 5.160861 22 H 2.160631 1.093577 2.210772 4.495199 3.718864 23 H 2.101087 1.098256 2.180445 5.160862 4.528284 16 17 18 19 20 16 H 0.000000 17 H 2.470779 0.000000 18 H 4.271688 2.478198 0.000000 19 H 4.899759 4.271689 2.470781 0.000000 20 H 4.225478 4.927208 4.290591 2.500470 0.000000 21 H 4.219895 4.507414 3.831012 2.579944 1.741461 22 H 2.500474 4.290589 4.927200 4.225463 2.367921 23 H 2.579938 3.831027 4.507440 4.219909 2.902043 21 22 23 21 H 0.000000 22 H 2.902056 0.000000 23 H 2.275923 1.741460 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): 1.1890585 0.8508440 0.6575494 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 812.3435826082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.67D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000014 0.000000 0.000090 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680338459 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.19D-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= 1.06D-01 1.17D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-03 5.81D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 8.42D-06 6.01D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-08 1.60D-05. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-11 7.04D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D-14 1.67D-08. 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 0.004270000 0.000592937 -0.003788707 2 6 0.004269888 -0.000593192 -0.003788462 3 6 0.000855379 -0.000149925 -0.000320754 4 8 0.000186296 0.000000006 0.000611716 5 6 0.000855485 0.000149928 -0.000320789 6 8 -0.000362722 -0.000005711 0.000257294 7 8 -0.000362614 0.000005721 0.000257289 8 6 0.000125836 0.000719030 0.000172931 9 6 0.000125745 -0.000718980 0.000173041 10 6 -0.004668472 -0.001378536 0.002679058 11 6 -0.004668146 0.001378557 0.002679072 12 6 -0.000400271 0.000071520 0.000413001 13 6 -0.000399955 -0.000071521 0.000412945 14 1 -0.000044830 0.000059066 0.000157749 15 1 -0.000044899 -0.000058955 0.000157605 16 1 -0.000314455 0.000096430 0.000184040 17 1 0.000237321 -0.000018767 -0.000115429 18 1 0.000237314 0.000018781 -0.000115406 19 1 -0.000314495 -0.000096437 0.000184023 20 1 0.000019083 -0.000004734 -0.000168852 21 1 0.000189760 0.000043822 0.000223701 22 1 0.000019109 0.000004796 -0.000168778 23 1 0.000189644 -0.000043839 0.000223711 ------------------------------------------------------------------- Cartesian Forces: Max 0.004668472 RMS 0.001386534 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 = 0.000002763 at pt 14 Maximum DWI gradient std dev = 0.026291685 at pt 12 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27888 NET REACTION COORDINATE UP TO THIS POINT = 0.55784 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395055 -0.687526 -1.146201 2 6 0 0.395064 0.687532 -1.146199 3 6 0 1.428977 1.136651 -0.191392 4 8 0 1.972011 -0.000009 0.418790 5 6 0 1.428962 -1.136661 -0.191393 6 8 0 1.808912 2.242983 0.085406 7 8 0 1.808878 -2.242999 0.085405 8 6 0 -2.396039 0.710534 -0.692170 9 6 0 -2.396038 -0.710515 -0.692177 10 6 0 -1.527675 -1.381784 0.134096 11 6 0 -1.527674 1.381796 0.134108 12 6 0 -1.103617 0.779643 1.454053 13 6 0 -1.103629 -0.779641 1.454050 14 1 0 0.046364 -1.349281 -1.923857 15 1 0 0.046377 1.349294 -1.923851 16 1 0 -1.385275 2.454057 0.022026 17 1 0 -2.906409 1.239126 -1.494336 18 1 0 -2.906405 -1.239100 -1.494350 19 1 0 -1.385275 -2.454044 0.022007 20 1 0 -0.140889 -1.184119 1.778912 21 1 0 -1.829698 -1.136883 2.196782 22 1 0 -0.140864 1.184105 1.778900 23 1 0 -1.829666 1.136893 2.196799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375059 0.000000 3 C 2.303970 1.477275 0.000000 4 O 2.325654 2.325654 1.399716 0.000000 5 C 1.477276 2.303971 2.273312 1.399715 0.000000 6 O 3.479041 2.436235 1.202055 2.273491 3.412179 7 O 2.436235 3.479042 3.412180 2.273490 1.202055 8 C 3.154508 2.827884 3.881122 4.562780 4.277095 9 C 2.827873 3.154509 4.277097 4.562775 3.881109 10 C 2.412062 3.101314 3.897467 3.773347 2.984581 11 C 3.101318 2.412076 2.984600 3.773357 3.897470 12 C 3.340646 3.002639 3.041213 3.337530 3.576823 13 C 3.002639 3.340655 3.576836 3.337537 3.041211 14 H 1.079006 2.207929 3.330602 3.319132 2.226705 15 H 2.207929 1.079006 2.226705 3.319134 3.330604 16 H 3.795243 2.766761 3.114662 4.177466 4.567135 17 H 3.838339 3.365290 4.528105 5.384652 5.112481 18 H 3.365275 3.838335 5.112478 5.384644 4.528090 19 H 2.766744 3.795236 4.567127 4.177450 3.114638 20 H 3.014984 3.513773 3.425282 2.777840 2.519679 21 H 4.040666 4.410621 4.635871 4.348187 4.040079 22 H 3.513748 3.014964 2.519664 2.777817 3.425253 23 H 4.410616 4.040667 4.040076 4.348173 4.635856 6 7 8 9 10 6 O 0.000000 7 O 4.485981 0.000000 8 C 4.542537 5.197048 0.000000 9 C 5.197056 4.542517 1.421049 0.000000 10 C 4.926877 3.446251 2.411341 1.373821 0.000000 11 C 3.446277 4.926874 1.373821 2.411341 2.763580 12 C 3.535164 4.414995 2.506273 2.915000 2.567854 13 C 4.415013 3.535152 2.914997 2.506270 1.511512 14 H 4.477507 2.818212 3.424212 2.808983 2.591105 15 H 2.818213 4.477509 2.808994 3.424212 3.764514 16 H 3.201781 5.680577 2.138128 3.397977 3.840119 17 H 5.073220 6.070807 1.087822 2.169110 3.379625 18 H 6.070811 5.073198 2.169110 1.087822 2.138479 19 H 5.680573 3.201746 3.397977 2.138129 1.087467 20 H 4.291237 2.791197 3.844693 3.378799 2.160478 21 H 5.396377 4.349786 3.475591 2.974662 2.099016 22 H 2.791195 4.291207 3.378797 3.844687 3.348493 23 H 4.349789 5.396356 2.974677 3.475612 3.269507 11 12 13 14 15 11 C 0.000000 12 C 1.511512 0.000000 13 C 2.567854 1.559284 0.000000 14 H 3.764518 4.155123 3.613479 0.000000 15 H 2.591117 3.613477 4.155129 2.698575 0.000000 16 H 1.087467 2.221192 3.547791 4.505710 2.656419 17 H 2.138478 3.486284 4.002301 3.950090 2.985894 18 H 3.379625 4.002305 3.486282 2.985877 3.950085 19 H 3.840119 3.547791 2.221193 2.656403 4.505704 20 H 3.348504 2.211050 1.093621 3.711178 4.490402 21 H 3.269493 2.179888 1.098384 4.532591 5.165302 22 H 2.160478 1.093621 2.211051 4.490379 3.711160 23 H 2.099017 1.098384 2.179888 5.165303 4.532594 16 17 18 19 20 16 H 0.000000 17 H 2.467642 0.000000 18 H 4.272311 2.478226 0.000000 19 H 4.908101 4.272312 2.467643 0.000000 20 H 4.227466 4.922842 4.285481 2.499585 0.000000 21 H 4.221602 4.519853 3.846323 2.581099 1.740380 22 H 2.499588 4.285479 4.922835 4.227453 2.368224 23 H 2.581093 3.846336 4.519877 4.221615 2.900637 21 22 23 21 H 0.000000 22 H 2.900650 0.000000 23 H 2.273776 1.740379 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): 1.1854454 0.8471973 0.6558895 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 811.3516738560 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.67D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000006 0.000000 0.000115 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681448337 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= 2.20D-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= 1.09D-01 1.21D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-03 6.26D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 8.56D-06 6.15D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-08 1.66D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-11 6.14D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005657557 0.000769194 -0.004971095 2 6 0.005657399 -0.000769285 -0.004971006 3 6 0.001211058 -0.000192077 -0.000515704 4 8 0.000266623 0.000000019 0.000772477 5 6 0.001211120 0.000192050 -0.000515762 6 8 -0.000474836 0.000021631 0.000401685 7 8 -0.000474719 -0.000021611 0.000401674 8 6 0.000144426 0.000879544 0.000208052 9 6 0.000144305 -0.000879446 0.000208094 10 6 -0.006115677 -0.001758152 0.003536142 11 6 -0.006115413 0.001758130 0.003536073 12 6 -0.000608364 0.000080316 0.000621664 13 6 -0.000608122 -0.000080317 0.000621625 14 1 -0.000042999 0.000036798 0.000130642 15 1 -0.000042998 -0.000036804 0.000130640 16 1 -0.000450083 0.000135793 0.000269112 17 1 0.000275225 -0.000010427 -0.000149994 18 1 0.000275208 0.000010439 -0.000149987 19 1 -0.000450106 -0.000135795 0.000269113 20 1 0.000024561 -0.000000909 -0.000224986 21 1 0.000245691 0.000048000 0.000308253 22 1 0.000024520 0.000000934 -0.000224940 23 1 0.000245623 -0.000048023 0.000308227 ------------------------------------------------------------------- Cartesian Forces: Max 0.006115677 RMS 0.001825879 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 = 0.000002480 at pt 19 Maximum DWI gradient std dev = 0.015458503 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27890 NET REACTION COORDINATE UP TO THIS POINT = 0.83673 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410671 -0.684702 -1.159477 2 6 0 0.410679 0.684708 -1.159476 3 6 0 1.432314 1.136089 -0.192975 4 8 0 1.972588 -0.000009 0.420328 5 6 0 1.432299 -1.136099 -0.192975 6 8 0 1.807991 2.243122 0.086325 7 8 0 1.807957 -2.243138 0.086324 8 6 0 -2.395542 0.713024 -0.691480 9 6 0 -2.395541 -0.713005 -0.691487 10 6 0 -1.544481 -1.386428 0.143644 11 6 0 -1.544481 1.386440 0.143656 12 6 0 -1.105303 0.779769 1.455801 13 6 0 -1.105316 -0.779768 1.455798 14 1 0 0.043704 -1.351686 -1.923699 15 1 0 0.043716 1.351699 -1.923693 16 1 0 -1.400174 2.458445 0.030991 17 1 0 -2.898433 1.239311 -1.499860 18 1 0 -2.898430 -1.239284 -1.499874 19 1 0 -1.400175 -2.458433 0.030972 20 1 0 -0.139579 -1.184128 1.771992 21 1 0 -1.822778 -1.135978 2.207515 22 1 0 -0.139555 1.184115 1.771981 23 1 0 -1.822747 1.135988 2.207532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369410 0.000000 3 C 2.300688 1.477026 0.000000 4 O 2.324689 2.324689 1.399556 0.000000 5 C 1.477027 2.300688 2.272188 1.399555 0.000000 6 O 3.475152 2.435806 1.201941 2.273827 3.411493 7 O 2.435806 3.475152 3.411494 2.273827 1.201941 8 C 3.169777 2.845118 3.883294 4.563452 4.280202 9 C 2.845108 3.169778 4.280204 4.563448 3.883282 10 C 2.452176 3.132153 3.916340 3.790580 3.006193 11 C 3.132156 2.452189 3.006211 3.790589 3.916343 12 C 3.358948 3.024386 3.047118 3.339712 3.581681 13 C 3.024387 3.358956 3.581693 3.339718 3.047116 14 H 1.078688 2.205812 3.333567 3.322964 2.229367 15 H 2.205813 1.078688 2.229367 3.322966 3.333569 16 H 3.817820 2.800455 3.133971 4.191791 4.581900 17 H 3.842897 3.372488 4.524818 5.380511 5.109380 18 H 3.372474 3.842893 5.109377 5.380502 4.524804 19 H 2.800438 3.817813 4.581892 4.191775 3.133948 20 H 3.024188 3.519778 3.422770 2.773154 2.516784 21 H 4.065536 4.431688 4.638995 4.346179 4.044488 22 H 3.519754 3.024170 2.516770 2.773133 3.422743 23 H 4.431684 4.065537 4.044485 4.346166 4.638980 6 7 8 9 10 6 O 0.000000 7 O 4.486260 0.000000 8 C 4.540470 5.197430 0.000000 9 C 5.197438 4.540451 1.426029 0.000000 10 C 4.941254 3.460647 2.414423 1.369396 0.000000 11 C 3.460673 4.941251 1.369396 2.414423 2.772869 12 C 3.536121 4.415939 2.505990 2.916151 2.570417 13 C 4.415957 3.536109 2.916147 2.505988 1.510845 14 H 4.480575 2.819126 3.425100 2.806452 2.607191 15 H 2.819127 4.480576 2.806463 3.425100 3.780687 16 H 3.215859 5.692104 2.135232 3.401592 3.849230 17 H 5.066957 6.065768 1.087822 2.172074 3.380651 18 H 6.065771 5.066935 2.172074 1.087822 2.134475 19 H 5.692101 3.215825 3.401593 2.135233 1.087526 20 H 4.287254 2.784937 3.841517 3.373434 2.160137 21 H 5.394465 4.348275 3.485834 2.985160 2.097555 22 H 2.784936 4.287225 3.373431 3.841511 3.351565 23 H 4.348278 5.394444 2.985174 3.485854 3.271032 11 12 13 14 15 11 C 0.000000 12 C 1.510844 0.000000 13 C 2.570416 1.559537 0.000000 14 H 3.780690 4.157443 3.615015 0.000000 15 H 2.607203 3.615014 4.157449 2.703384 0.000000 16 H 1.087526 2.221483 3.550076 4.519148 2.670299 17 H 2.134474 3.487467 4.003482 3.943232 2.974644 18 H 3.380651 4.003485 3.487465 2.974628 3.943227 19 H 3.849230 3.550075 2.221483 2.670284 4.519142 20 H 3.351574 2.211220 1.093679 3.704025 4.485767 21 H 3.271018 2.179434 1.098507 4.538416 5.170998 22 H 2.160137 1.093679 2.211221 4.485746 3.704008 23 H 2.097557 1.098507 2.179434 5.170999 4.538418 16 17 18 19 20 16 H 0.000000 17 H 2.464665 0.000000 18 H 4.273351 2.478596 0.000000 19 H 4.916878 4.273352 2.464667 0.000000 20 H 4.229483 4.918268 4.280118 2.498821 0.000000 21 H 4.223237 4.532512 3.861663 2.581631 1.739299 22 H 2.498824 4.280116 4.918261 4.229471 2.368243 23 H 2.581626 3.861675 4.532535 4.223250 2.899257 21 22 23 21 H 0.000000 22 H 2.899269 0.000000 23 H 2.271966 1.739298 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): 1.1817251 0.8433980 0.6541566 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 810.3116287883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000028 0.000000 0.000138 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682812013 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.21D-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= 1.12D-01 1.25D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-03 6.63D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 8.66D-06 6.25D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.90D-08 1.72D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-11 6.14D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-14 1.87D-08. 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 0.006603276 0.000806239 -0.005785757 2 6 0.006603141 -0.000806322 -0.005785671 3 6 0.001526495 -0.000208449 -0.000712377 4 8 0.000330814 0.000000017 0.000845721 5 6 0.001526542 0.000208420 -0.000712443 6 8 -0.000555607 0.000048413 0.000541048 7 8 -0.000555497 -0.000048379 0.000541026 8 6 0.000130361 0.000935264 0.000205756 9 6 0.000130253 -0.000935175 0.000205808 10 6 -0.007041650 -0.001965748 0.004118400 11 6 -0.007041393 0.001965723 0.004118321 12 6 -0.000829325 0.000082442 0.000828478 13 6 -0.000829118 -0.000082452 0.000828466 14 1 -0.000015081 0.000022187 0.000086943 15 1 -0.000015079 -0.000022188 0.000086941 16 1 -0.000572979 0.000165308 0.000348822 17 1 0.000279399 -0.000000738 -0.000159654 18 1 0.000279385 0.000000749 -0.000159647 19 1 -0.000573000 -0.000165310 0.000348823 20 1 0.000023494 0.000005280 -0.000266557 21 1 0.000286084 0.000046403 0.000372050 22 1 0.000023458 -0.000005260 -0.000266520 23 1 0.000286026 -0.000046424 0.000372024 ------------------------------------------------------------------- Cartesian Forces: Max 0.007041650 RMS 0.002121185 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 = 0.000002107 at pt 19 Maximum DWI gradient std dev = 0.011000656 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27890 NET REACTION COORDINATE UP TO THIS POINT = 1.11564 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426298 -0.682294 -1.172848 2 6 0 0.426307 0.682300 -1.172846 3 6 0 1.435961 1.135577 -0.194809 4 8 0 1.973201 -0.000009 0.421759 5 6 0 1.435945 -1.135587 -0.194810 6 8 0 1.807051 2.243282 0.087366 7 8 0 1.807018 -2.243298 0.087366 8 6 0 -2.395181 0.715271 -0.690923 9 6 0 -2.395181 -0.715252 -0.690931 10 6 0 -1.561047 -1.390893 0.153228 11 6 0 -1.561045 1.390904 0.153239 12 6 0 -1.107319 0.779878 1.457807 13 6 0 -1.107331 -0.779877 1.457804 14 1 0 0.042444 -1.353747 -1.924414 15 1 0 0.042457 1.353760 -1.924409 16 1 0 -1.416581 2.463014 0.041026 17 1 0 -2.891432 1.239651 -1.504627 18 1 0 -2.891430 -1.239624 -1.504641 19 1 0 -1.416583 -2.463001 0.041007 20 1 0 -0.138469 -1.183986 1.764877 21 1 0 -1.815730 -1.135272 2.218618 22 1 0 -0.138447 1.183972 1.764867 23 1 0 -1.815700 1.135282 2.218634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364594 0.000000 3 C 2.297963 1.476962 0.000000 4 O 2.324046 2.324046 1.399407 0.000000 5 C 1.476963 2.297963 2.271164 1.399406 0.000000 6 O 3.471832 2.435417 1.201808 2.274155 3.410880 7 O 2.435417 3.471832 3.410880 2.274155 1.201808 8 C 3.185308 2.862539 3.885927 4.564258 4.283612 9 C 2.862529 3.185307 4.283614 4.564253 3.885916 10 C 2.492013 3.163254 3.935255 3.807568 3.027915 11 C 3.163257 2.492026 3.027932 3.807577 3.935257 12 C 3.377910 3.046615 3.053839 3.342338 3.587247 13 C 3.046616 3.377917 3.587259 3.342343 3.053836 14 H 1.078446 2.204017 3.336189 3.326403 2.231808 15 H 2.204017 1.078446 2.231808 3.326404 3.336190 16 H 3.842220 2.835606 3.155107 4.207382 4.598092 17 H 3.848544 3.380549 4.522475 5.377023 5.107208 18 H 3.380536 3.848539 5.107205 5.377015 4.522461 19 H 2.835590 3.842213 4.598085 4.207367 3.155084 20 H 3.033296 3.525934 3.420464 2.768559 2.514259 21 H 4.090712 4.453350 4.642724 4.344367 4.049448 22 H 3.525912 3.033279 2.514246 2.768539 3.420438 23 H 4.453346 4.090712 4.049445 4.344355 4.642710 6 7 8 9 10 6 O 0.000000 7 O 4.486580 0.000000 8 C 4.538646 5.197820 0.000000 9 C 5.197829 4.538628 1.430522 0.000000 10 C 4.955366 3.474880 2.417498 1.365604 0.000000 11 C 3.474905 4.955362 1.365603 2.417498 2.781797 12 C 3.537402 4.417133 2.505954 2.917375 2.572945 13 C 4.417150 3.537390 2.917371 2.505952 1.510337 14 H 4.483271 2.819979 3.427003 2.805561 2.624721 15 H 2.819979 4.483273 2.805572 3.427003 3.797488 16 H 3.231445 5.704657 2.132607 3.405112 3.858245 17 H 5.061370 6.061420 1.087821 2.174859 3.382036 18 H 6.061423 5.061349 2.174859 1.087821 2.131040 19 H 5.704653 3.231411 3.405113 2.132608 1.087603 20 H 4.283136 2.778688 3.838083 3.368004 2.159619 21 H 5.392718 4.346753 3.496528 2.996274 2.096674 22 H 2.778688 4.283109 3.368002 3.838078 3.354266 23 H 4.346757 5.392698 2.996286 3.496546 3.272966 11 12 13 14 15 11 C 0.000000 12 C 1.510337 0.000000 13 C 2.572944 1.559755 0.000000 14 H 3.797490 4.160977 3.618109 0.000000 15 H 2.624732 3.618108 4.160983 2.707507 0.000000 16 H 1.087603 2.221679 3.552357 4.534244 2.687409 17 H 2.131039 3.488620 4.004686 3.938219 2.965964 18 H 3.382036 4.004690 3.488619 2.965949 3.938215 19 H 3.858245 3.552357 2.221680 2.687394 4.534239 20 H 3.354275 2.211272 1.093751 3.697624 4.481486 21 H 3.272954 2.179101 1.098624 4.545906 5.178109 22 H 2.159619 1.093751 2.211273 4.481466 3.697608 23 H 2.096675 1.098623 2.179101 5.178109 4.545908 16 17 18 19 20 16 H 0.000000 17 H 2.461879 0.000000 18 H 4.274786 2.479275 0.000000 19 H 4.926016 4.274787 2.461880 0.000000 20 H 4.231530 4.913500 4.274534 2.498237 0.000000 21 H 4.224795 4.545322 3.876942 2.581506 1.738234 22 H 2.498240 4.274532 4.913493 4.231518 2.367958 23 H 2.581501 3.876953 4.545343 4.224807 2.897931 21 22 23 21 H 0.000000 22 H 2.897942 0.000000 23 H 2.270554 1.738234 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): 1.1779155 0.8394490 0.6523546 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 809.2264898380 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000051 0.000000 0.000159 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684339964 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.21D-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= 1.14D-01 1.28D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.39D-03 6.91D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 8.75D-06 6.32D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.93D-08 1.79D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.10D-11 5.99D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-14 1.90D-08. 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 0.007179389 0.000757900 -0.006282648 2 6 0.007179272 -0.000757978 -0.006282568 3 6 0.001790553 -0.000204953 -0.000900003 4 8 0.000382018 0.000000017 0.000840784 5 6 0.001790589 0.000204925 -0.000900071 6 8 -0.000606611 0.000071420 0.000667421 7 8 -0.000606511 -0.000071377 0.000667386 8 6 0.000099047 0.000915786 0.000187240 9 6 0.000098947 -0.000915705 0.000187296 10 6 -0.007543996 -0.002030144 0.004464347 11 6 -0.007543750 0.002030120 0.004464263 12 6 -0.001050084 0.000079326 0.001022712 13 6 -0.001049905 -0.000079341 0.001022717 14 1 0.000030866 0.000013648 0.000032894 15 1 0.000030870 -0.000013648 0.000032891 16 1 -0.000676970 0.000183782 0.000417666 17 1 0.000259956 0.000008506 -0.000151948 18 1 0.000259944 -0.000008497 -0.000151940 19 1 -0.000676990 -0.000183784 0.000417667 20 1 0.000016362 0.000012499 -0.000292946 21 1 0.000310362 0.000040606 0.000414890 22 1 0.000016329 -0.000012481 -0.000292914 23 1 0.000310312 -0.000040625 0.000414864 ------------------------------------------------------------------- Cartesian Forces: Max 0.007543996 RMS 0.002296860 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 = 0.000001731 at pt 67 Maximum DWI gradient std dev = 0.008471702 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 1.39454 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441931 -0.680257 -1.186278 2 6 0 0.441940 0.680263 -1.186276 3 6 0 1.439911 1.135119 -0.196911 4 8 0 1.973854 -0.000009 0.423048 5 6 0 1.439896 -1.135128 -0.196912 6 8 0 1.806101 2.243461 0.088532 7 8 0 1.806068 -2.243477 0.088531 8 6 0 -2.394941 0.717277 -0.690470 9 6 0 -2.394941 -0.717258 -0.690477 10 6 0 -1.577358 -1.395133 0.162815 11 6 0 -1.577356 1.395145 0.162826 12 6 0 -1.109689 0.779969 1.460086 13 6 0 -1.109700 -0.779968 1.460083 14 1 0 0.042685 -1.355485 -1.926108 15 1 0 0.042698 1.355498 -1.926102 16 1 0 -1.434446 2.467705 0.052079 17 1 0 -2.885429 1.240123 -1.508641 18 1 0 -2.885427 -1.240096 -1.508655 19 1 0 -1.434448 -2.467692 0.052060 20 1 0 -0.137623 -1.183694 1.757656 21 1 0 -1.808660 -1.134784 2.230002 22 1 0 -0.137602 1.183681 1.757646 23 1 0 -1.808632 1.134793 2.230016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360521 0.000000 3 C 2.295735 1.477053 0.000000 4 O 2.323672 2.323673 1.399271 0.000000 5 C 1.477053 2.295736 2.270247 1.399270 0.000000 6 O 3.469039 2.435089 1.201664 2.274467 3.410344 7 O 2.435089 3.469039 3.410345 2.274467 1.201664 8 C 3.201058 2.880119 3.888995 4.565171 4.287304 9 C 2.880110 3.201058 4.287306 4.565167 3.888984 10 C 2.531527 3.194508 3.954174 3.824291 3.049726 11 C 3.194511 2.531539 3.049742 3.824299 3.954175 12 C 3.397504 3.069320 3.061410 3.345453 3.593553 13 C 3.069321 3.397511 3.593564 3.345458 3.061407 14 H 1.078276 2.202505 3.338483 3.329454 2.234027 15 H 2.202505 1.078276 2.234027 3.329455 3.338485 16 H 3.868331 2.872158 3.178004 4.224185 4.615652 17 H 3.855270 3.389505 4.521088 5.374196 5.105966 18 H 3.389493 3.855266 5.105964 5.374189 4.521074 19 H 2.872143 3.868324 4.615644 4.224170 3.177981 20 H 3.042380 3.532275 3.418456 2.764169 2.512222 21 H 4.116154 4.475550 4.647105 4.342835 4.055000 22 H 3.532253 3.042363 2.512210 2.764150 3.418431 23 H 4.475546 4.116154 4.054998 4.342823 4.647091 6 7 8 9 10 6 O 0.000000 7 O 4.486938 0.000000 8 C 4.537051 5.198209 0.000000 9 C 5.198217 4.537033 1.434535 0.000000 10 C 4.969173 3.488950 2.420498 1.362374 0.000000 11 C 3.488975 4.969169 1.362374 2.420499 2.790278 12 C 3.539040 4.418600 2.506131 2.918644 2.575402 13 C 4.418617 3.539028 2.918641 2.506129 1.509980 14 H 4.485624 2.820784 3.430039 2.806446 2.643806 15 H 2.820784 4.485626 2.806456 3.430039 3.814987 16 H 3.248501 5.718172 2.130241 3.408508 3.867066 17 H 5.056492 6.057770 1.087820 2.177456 3.383695 18 H 6.057773 5.056471 2.177456 1.087820 2.128119 19 H 5.718169 3.248468 3.408508 2.130241 1.087692 20 H 4.278952 2.772553 3.834383 3.362499 2.158949 21 H 5.391190 4.345267 3.507565 3.007864 2.096317 22 H 2.772554 4.278926 3.362496 3.834377 3.356585 23 H 4.345272 5.391170 3.007876 3.507582 3.275261 11 12 13 14 15 11 C 0.000000 12 C 1.509979 0.000000 13 C 2.575401 1.559937 0.000000 14 H 3.814989 4.165866 3.622914 0.000000 15 H 2.643817 3.622913 4.165872 2.710983 0.000000 16 H 1.087692 2.221802 3.554619 4.551035 2.707796 17 H 2.128119 3.489747 4.005909 3.935139 2.959986 18 H 3.383695 4.005912 3.489746 2.959970 3.935135 19 H 3.867066 3.554618 2.221802 2.707780 4.551029 20 H 3.356594 2.211206 1.093836 3.692173 4.477732 21 H 3.275249 2.178901 1.098733 4.555155 5.186736 22 H 2.158949 1.093836 2.211207 4.477713 3.692158 23 H 2.096318 1.098733 2.178901 5.186736 4.555157 16 17 18 19 20 16 H 0.000000 17 H 2.459300 0.000000 18 H 4.276567 2.480219 0.000000 19 H 4.935397 4.276568 2.459301 0.000000 20 H 4.233610 4.908566 4.268769 2.497892 0.000000 21 H 4.226265 4.558187 3.892052 2.580719 1.737201 22 H 2.497895 4.268767 4.908560 4.233599 2.367375 23 H 2.580713 3.892062 4.558207 4.226276 2.896684 21 22 23 21 H 0.000000 22 H 2.896694 0.000000 23 H 2.269578 1.737200 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): 1.1740394 0.8353565 0.6504884 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 808.1009906924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000075 0.000000 0.000177 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.685959464 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-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= 1.16D-01 1.30D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-03 7.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 8.85D-06 6.37D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-08 1.86D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-11 5.76D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007461776 0.000667155 -0.006517638 2 6 0.007461678 -0.000667232 -0.006517568 3 6 0.001996379 -0.000187776 -0.001067635 4 8 0.000425561 0.000000016 0.000770609 5 6 0.001996408 0.000187750 -0.001067703 6 8 -0.000630669 0.000088131 0.000773714 7 8 -0.000630578 -0.000088083 0.000773667 8 6 0.000061498 0.000849504 0.000167200 9 6 0.000061405 -0.000849430 0.000167258 10 6 -0.007719432 -0.001984260 0.004618029 11 6 -0.007719202 0.001984238 0.004617943 12 6 -0.001260217 0.000072505 0.001195008 13 6 -0.001260062 -0.000072521 0.001195024 14 1 0.000086442 0.000008979 -0.000026034 15 1 0.000086447 -0.000008980 -0.000026037 16 1 -0.000757862 0.000191043 0.000471977 17 1 0.000226335 0.000016191 -0.000133508 18 1 0.000226324 -0.000016184 -0.000133500 19 1 -0.000757883 -0.000191045 0.000471978 20 1 0.000004070 0.000019587 -0.000304550 21 1 0.000318793 0.000032354 0.000438158 22 1 0.000004040 -0.000019572 -0.000304523 23 1 0.000318749 -0.000032371 0.000438133 ------------------------------------------------------------------- Cartesian Forces: Max 0.007719432 RMS 0.002377908 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 = 0.000001390 at pt 67 Maximum DWI gradient std dev = 0.006819755 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 1.67345 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457567 -0.678544 -1.199733 2 6 0 0.457575 0.678550 -1.199731 3 6 0 1.444154 1.134714 -0.199282 4 8 0 1.974560 -0.000009 0.424160 5 6 0 1.444138 -1.134724 -0.199282 6 8 0 1.805148 2.243654 0.089818 7 8 0 1.805115 -2.243669 0.089817 8 6 0 -2.394807 0.719055 -0.690085 9 6 0 -2.394807 -0.719036 -0.690092 10 6 0 -1.593408 -1.399112 0.172378 11 6 0 -1.593406 1.399124 0.172389 12 6 0 -1.112438 0.780040 1.462645 13 6 0 -1.112449 -0.780038 1.462642 14 1 0 0.044483 -1.356925 -1.928855 15 1 0 0.044496 1.356938 -1.928849 16 1 0 -1.453657 2.472443 0.064061 17 1 0 -2.880410 1.240704 -1.511925 18 1 0 -2.880408 -1.240676 -1.511939 19 1 0 -1.453659 -2.472430 0.064042 20 1 0 -0.137115 -1.183266 1.750436 21 1 0 -1.801697 -1.134516 2.241563 22 1 0 -0.137094 1.183254 1.750427 23 1 0 -1.801670 1.134525 2.241577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357095 0.000000 3 C 2.293941 1.477268 0.000000 4 O 2.323512 2.323512 1.399145 0.000000 5 C 1.477269 2.293941 2.269439 1.399145 0.000000 6 O 3.466721 2.434838 1.201516 2.274754 3.409889 7 O 2.434839 3.466722 3.409890 2.274754 1.201516 8 C 3.216996 2.897837 3.892464 4.566176 4.291257 9 C 2.897829 3.216996 4.291259 4.566172 3.892453 10 C 2.570682 3.225817 3.973058 3.840739 3.071599 11 C 3.225820 2.570693 3.071615 3.840747 3.973059 12 C 3.417695 3.092489 3.069846 3.349102 3.600612 13 C 3.092490 3.417702 3.600623 3.349107 3.069843 14 H 1.078173 2.201232 3.340474 3.332131 2.236029 15 H 2.201233 1.078173 2.236029 3.332132 3.340475 16 H 3.895981 2.909988 3.202526 4.242093 4.634460 17 H 3.863039 3.399357 4.520633 5.372014 5.105625 18 H 3.399345 3.863034 5.105623 5.372006 4.520619 19 H 2.909972 3.895974 4.634453 4.242079 3.202503 20 H 3.051539 3.538856 3.416847 2.760122 2.510801 21 H 4.141824 4.498225 4.652169 4.341679 4.061179 22 H 3.538836 3.051522 2.510789 2.760105 3.416824 23 H 4.498220 4.141824 4.061177 4.341668 4.652156 6 7 8 9 10 6 O 0.000000 7 O 4.487323 0.000000 8 C 4.535667 5.198589 0.000000 9 C 5.198597 4.535649 1.438091 0.000000 10 C 4.982644 3.502863 2.423369 1.359632 0.000000 11 C 3.502887 4.982640 1.359632 2.423370 2.798236 12 C 3.541063 4.420361 2.506479 2.919927 2.577756 13 C 4.420377 3.541051 2.919925 2.506477 1.509753 14 H 4.487666 2.821555 3.434295 2.809194 2.664516 15 H 2.821555 4.487667 2.809204 3.434295 3.833236 16 H 3.266928 5.732536 2.128114 3.411751 3.875590 17 H 5.052321 6.054798 1.087818 2.179862 3.385540 18 H 6.054801 5.052301 2.179862 1.087818 2.125652 19 H 5.732533 3.266895 3.411751 2.128114 1.087785 20 H 4.274789 2.766653 3.830424 3.356913 2.158158 21 H 5.389933 4.343884 3.518817 3.019769 2.096407 22 H 2.766655 4.274763 3.356910 3.830419 3.358527 23 H 4.343889 5.389913 3.019780 3.518833 3.277846 11 12 13 14 15 11 C 0.000000 12 C 1.509753 0.000000 13 C 2.577755 1.560078 0.000000 14 H 3.833238 4.172212 3.629537 0.000000 15 H 2.664527 3.629537 4.172218 2.713862 0.000000 16 H 1.087785 2.221867 3.556836 4.569485 2.731392 17 H 2.125651 3.490846 4.007136 3.934019 2.956757 18 H 3.385540 4.007139 3.490845 2.956742 3.934016 19 H 3.875590 3.556836 2.221868 2.731377 4.569479 20 H 3.358535 2.211029 1.093936 3.687861 4.474680 21 H 3.277835 2.178834 1.098834 4.566206 5.196933 22 H 2.158158 1.093936 2.211030 4.474661 3.687846 23 H 2.096408 1.098834 2.178834 5.196932 4.566207 16 17 18 19 20 16 H 0.000000 17 H 2.456937 0.000000 18 H 4.278627 2.481380 0.000000 19 H 4.944873 4.278628 2.456938 0.000000 20 H 4.235723 4.903499 4.262868 2.497831 0.000000 21 H 4.227623 4.570992 3.906874 2.579291 1.736208 22 H 2.497834 4.262866 4.903493 4.235712 2.366520 23 H 2.579285 3.906883 4.571011 4.227634 2.895534 21 22 23 21 H 0.000000 22 H 2.895544 0.000000 23 H 2.269041 1.736207 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): 1.1701219 0.8311286 0.6485627 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 806.9408103990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000100 0.000000 0.000192 Rot= 1.000000 0.000000 -0.000053 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.687613957 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.23D-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= 1.17D-01 1.32D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-03 7.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 8.95D-06 6.41D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-08 1.94D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.17D-11 5.49D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.31D-14 1.90D-08. 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 0.007522303 0.000562294 -0.006548471 2 6 0.007522225 -0.000562370 -0.006548413 3 6 0.002142355 -0.000162380 -0.001206006 4 8 0.000466488 0.000000016 0.000650404 5 6 0.002142378 0.000162356 -0.001206070 6 8 -0.000631630 0.000096904 0.000854595 7 8 -0.000631549 -0.000096853 0.000854538 8 6 0.000023519 0.000759325 0.000154381 9 6 0.000023432 -0.000759258 0.000154441 10 6 -0.007655086 -0.001860836 0.004624455 11 6 -0.007654875 0.001860818 0.004624372 12 6 -0.001452689 0.000063362 0.001339278 13 6 -0.001452554 -0.000063377 0.001339301 14 1 0.000144553 0.000006607 -0.000084835 15 1 0.000144559 -0.000006608 -0.000084838 16 1 -0.000813634 0.000187951 0.000509965 17 1 0.000186349 0.000021826 -0.000109836 18 1 0.000186338 -0.000021820 -0.000109827 19 1 -0.000813654 -0.000187953 0.000509967 20 1 -0.000012157 0.000025762 -0.000303158 21 1 0.000312775 0.000023332 0.000444458 22 1 -0.000012183 -0.000025748 -0.000303134 23 1 0.000312736 -0.000023348 0.000444434 ------------------------------------------------------------------- Cartesian Forces: Max 0.007655086 RMS 0.002387704 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= -0.0004940363 Current lowest Hessian eigenvalue = 0.0000117693 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001070 at pt 45 Maximum DWI gradient std dev = 0.005751272 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 1.95236 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473209 -0.677108 -1.213182 2 6 0 0.473216 0.677114 -1.213180 3 6 0 1.448667 1.134365 -0.201912 4 8 0 1.975334 -0.000009 0.425063 5 6 0 1.448651 -1.134374 -0.201913 6 8 0 1.804202 2.243853 0.091212 7 8 0 1.804169 -2.243869 0.091211 8 6 0 -2.394769 0.720623 -0.689737 9 6 0 -2.394769 -0.720603 -0.689743 10 6 0 -1.609192 -1.402802 0.181896 11 6 0 -1.609189 1.402814 0.181906 12 6 0 -1.115588 0.780090 1.465484 13 6 0 -1.115599 -0.780088 1.465481 14 1 0 0.047858 -1.358093 -1.932695 15 1 0 0.047872 1.358106 -1.932690 16 1 0 -1.474046 2.477141 0.076850 17 1 0 -2.876327 1.241366 -1.514524 18 1 0 -2.876325 -1.241338 -1.514537 19 1 0 -1.474050 -2.477129 0.076831 20 1 0 -0.137014 -1.182719 1.743332 21 1 0 -1.794982 -1.134457 2.253198 22 1 0 -0.136994 1.182707 1.743324 23 1 0 -1.794956 1.134465 2.253212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354222 0.000000 3 C 2.292514 1.477581 0.000000 4 O 2.323508 2.323508 1.399028 0.000000 5 C 1.477581 2.292515 2.268739 1.399027 0.000000 6 O 3.464824 2.434673 1.201371 2.275008 3.409510 7 O 2.434673 3.464825 3.409511 2.275008 1.201371 8 C 3.233101 2.915686 3.896299 4.567262 4.295447 9 C 2.915677 3.233100 4.295449 4.567258 3.896288 10 C 2.609457 3.257102 3.991870 3.856914 3.093504 11 C 3.257104 2.609467 3.093520 3.856921 3.991871 12 C 3.438452 3.116110 3.079143 3.353331 3.608422 13 C 3.116111 3.438458 3.608433 3.353335 3.079139 14 H 1.078130 2.200159 3.342188 3.334453 2.237829 15 H 2.200159 1.078130 2.237829 3.334454 3.342190 16 H 3.924955 2.948916 3.228468 4.260956 4.654344 17 H 3.871787 3.410077 4.521058 5.370439 5.106126 18 H 3.410065 3.871783 5.106124 5.370432 4.521044 19 H 2.948902 3.924948 4.654337 4.260943 3.228447 20 H 3.060881 3.545747 3.415733 2.756565 2.510110 21 H 4.167691 4.521315 4.657937 4.341006 4.068013 22 H 3.545727 3.060865 2.510099 2.756548 3.415711 23 H 4.521311 4.167690 4.068011 4.340995 4.657924 6 7 8 9 10 6 O 0.000000 7 O 4.487722 0.000000 8 C 4.534475 5.198958 0.000000 9 C 5.198966 4.534458 1.441225 0.000000 10 C 4.995756 3.516625 2.426068 1.357307 0.000000 11 C 3.516648 4.995752 1.357307 2.426068 2.805616 12 C 3.543501 4.422435 2.506953 2.921196 2.579973 13 C 4.422451 3.543489 2.921193 2.506952 1.509635 14 H 4.489428 2.822308 3.439830 2.813850 2.686877 15 H 2.822308 4.489430 2.813860 3.439831 3.852265 16 H 3.286570 5.747594 2.126204 3.414815 3.883718 17 H 5.048833 6.052461 1.087817 2.182082 3.387491 18 H 6.052464 5.048813 2.182082 1.087817 2.123577 19 H 5.747592 3.286538 3.414815 2.126204 1.087878 20 H 4.270740 2.761111 3.826224 3.351249 2.157274 21 H 5.388997 4.342680 3.530146 3.031819 2.096860 22 H 2.761113 4.270715 3.351246 3.826219 3.360101 23 H 4.342686 5.388978 3.031829 3.530161 3.280638 11 12 13 14 15 11 C 0.000000 12 C 1.509635 0.000000 13 C 2.579972 1.560178 0.000000 14 H 3.852267 4.180078 3.638039 0.000000 15 H 2.686888 3.638038 4.180084 2.716200 0.000000 16 H 1.087878 2.221886 3.558978 4.589498 2.758029 17 H 2.123577 3.491908 4.008350 3.934834 2.956252 18 H 3.387491 4.008352 3.491907 2.956237 3.934830 19 H 3.883717 3.558978 2.221887 2.758014 4.589493 20 H 3.360109 2.210752 1.094048 3.684849 4.472484 21 H 3.280627 2.178890 1.098926 4.579059 5.208708 22 H 2.157274 1.094048 2.210753 4.472466 3.684836 23 H 2.096861 1.098926 2.178889 5.208707 4.579061 16 17 18 19 20 16 H 0.000000 17 H 2.454791 0.000000 18 H 4.280886 2.482705 0.000000 19 H 4.954270 4.280887 2.454793 0.000000 20 H 4.237853 4.898331 4.256874 2.498077 0.000000 21 H 4.228845 4.583620 3.921295 2.577274 1.735267 22 H 2.498080 4.256871 4.898325 4.237843 2.365425 23 H 2.577269 3.921303 4.583637 4.228856 2.894493 21 22 23 21 H 0.000000 22 H 2.894502 0.000000 23 H 2.268921 1.735267 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): 1.1661886 0.8267741 0.6465817 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 805.7519859935 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000123 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000054 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.689261400 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.23D-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= 1.19D-01 1.33D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.49D-03 7.48D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 9.07D-06 6.45D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-08 2.01D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-11 5.44D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.35D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 0.007423924 0.000460467 -0.006429485 2 6 0.007423868 -0.000460542 -0.006429441 3 6 0.002231251 -0.000133423 -0.001309495 4 8 0.000508292 0.000000014 0.000496740 5 6 0.002231270 0.000133402 -0.001309554 6 8 -0.000613942 0.000097353 0.000907169 7 8 -0.000613868 -0.000097302 0.000907104 8 6 -0.000013062 0.000661674 0.000152691 9 6 -0.000013143 -0.000661614 0.000152751 10 6 -0.007424130 -0.001689502 0.004524176 11 6 -0.007423941 0.001689488 0.004524097 12 6 -0.001623326 0.000053054 0.001453452 13 6 -0.001623208 -0.000053067 0.001453477 14 1 0.000199794 0.000005506 -0.000139295 15 1 0.000199800 -0.000005508 -0.000139298 16 1 -0.000844471 0.000176384 0.000531628 17 1 0.000145926 0.000025279 -0.000084897 18 1 0.000145916 -0.000025275 -0.000084888 19 1 -0.000844491 -0.000176386 0.000531631 20 1 -0.000030878 0.000030717 -0.000291637 21 1 0.000294677 0.000014760 0.000437356 22 1 -0.000030902 -0.000030705 -0.000291617 23 1 0.000294643 -0.000014774 0.000437334 ------------------------------------------------------------------- Cartesian Forces: Max 0.007424130 RMS 0.002346555 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 = 0.000000790 at pt 45 Maximum DWI gradient std dev = 0.005002404 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 2.23127 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488864 -0.675905 -1.226599 2 6 0 0.488871 0.675911 -1.226597 3 6 0 1.453424 1.134067 -0.204783 4 8 0 1.976195 -0.000009 0.425727 5 6 0 1.453409 -1.134077 -0.204784 6 8 0 1.803272 2.244052 0.092700 7 8 0 1.803239 -2.244067 0.092699 8 6 0 -2.394821 0.721999 -0.689389 9 6 0 -2.394822 -0.721979 -0.689396 10 6 0 -1.624708 -1.406185 0.191349 11 6 0 -1.624704 1.406196 0.191360 12 6 0 -1.119159 0.780119 1.468599 13 6 0 -1.119169 -0.780117 1.468597 14 1 0 0.052788 -1.359021 -1.937635 15 1 0 0.052801 1.359034 -1.937629 16 1 0 -1.495407 2.481715 0.090301 17 1 0 -2.873101 1.242083 -1.516494 18 1 0 -2.873100 -1.242056 -1.516507 19 1 0 -1.495411 -2.481703 0.090283 20 1 0 -0.137383 -1.182069 1.736444 21 1 0 -1.788652 -1.134587 2.264814 22 1 0 -0.137364 1.182057 1.736436 23 1 0 -1.788626 1.134594 2.264827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351816 0.000000 3 C 2.291394 1.477963 0.000000 4 O 2.323612 2.323612 1.398914 0.000000 5 C 1.477963 2.291395 2.268144 1.398913 0.000000 6 O 3.463289 2.434597 1.201231 2.275218 3.409201 7 O 2.434597 3.463290 3.409202 2.275218 1.201231 8 C 3.249365 2.933667 3.900466 4.568431 4.299853 9 C 2.933658 3.249364 4.299855 4.568427 3.900455 10 C 2.647842 3.288299 4.010573 3.872824 3.115408 11 C 3.288301 2.647852 3.115423 3.872831 4.010573 12 C 3.459745 3.140176 3.089283 3.358183 3.616968 13 C 3.140177 3.459752 3.616979 3.358188 3.089280 14 H 1.078138 2.199248 3.343658 3.336448 2.239445 15 H 2.199248 1.078138 2.239445 3.336449 3.343659 16 H 3.955013 2.988731 3.255585 4.280594 4.675098 17 H 3.881434 3.421615 4.522287 5.369422 5.107388 18 H 3.421603 3.881429 5.107386 5.369414 4.522273 19 H 2.988716 3.955006 4.675092 4.280581 3.255564 20 H 3.070507 3.553012 3.415189 2.753626 2.510237 21 H 4.193737 4.544774 4.664414 4.340920 4.075521 22 H 3.552993 3.070492 2.510227 2.753610 3.415167 23 H 4.544769 4.193737 4.075520 4.340909 4.664401 6 7 8 9 10 6 O 0.000000 7 O 4.488119 0.000000 8 C 4.533464 5.199319 0.000000 9 C 5.199328 4.533446 1.443979 0.000000 10 C 5.008493 3.530241 2.428568 1.355331 0.000000 11 C 3.530263 5.008488 1.355331 2.428568 2.812381 12 C 3.546379 4.424840 2.507510 2.922423 2.582028 13 C 4.424857 3.546367 2.922421 2.507509 1.509600 14 H 4.490946 2.823055 3.446673 2.820411 2.710865 15 H 2.823055 4.490947 2.820421 3.446674 3.872082 16 H 3.307231 5.763167 2.124491 3.417679 3.891361 17 H 5.045980 6.050695 1.087815 2.184121 3.389474 18 H 6.050698 5.045960 2.184121 1.087815 2.121837 19 H 5.763165 3.307199 3.417680 2.124492 1.087967 20 H 4.266889 2.756040 3.821802 3.345506 2.156312 21 H 5.388432 4.341741 3.541422 3.043853 2.097594 22 H 2.756043 4.266865 3.345503 3.821796 3.361321 23 H 4.341747 5.388413 3.043862 3.541436 3.283555 11 12 13 14 15 11 C 0.000000 12 C 1.509600 0.000000 13 C 2.582028 1.560236 0.000000 14 H 3.872083 4.189488 3.648428 0.000000 15 H 2.710875 3.648428 4.189494 2.718055 0.000000 16 H 1.087967 2.221868 3.561011 4.610932 2.787448 17 H 2.121837 3.492922 4.009531 3.937504 2.958368 18 H 3.389474 4.009533 3.492921 2.958353 3.937500 19 H 3.891361 3.561011 2.221869 2.787433 4.610927 20 H 3.361328 2.210385 1.094172 3.683251 4.471263 21 H 3.283545 2.179054 1.099008 4.593675 5.222033 22 H 2.156312 1.094172 2.210386 4.471245 3.683238 23 H 2.097595 1.099008 2.179054 5.222031 4.593677 16 17 18 19 20 16 H 0.000000 17 H 2.452859 0.000000 18 H 4.283262 2.484139 0.000000 19 H 4.963418 4.283263 2.452860 0.000000 20 H 4.239968 4.893084 4.250816 2.498627 0.000000 21 H 4.229910 4.595963 3.935221 2.574743 1.734393 22 H 2.498630 4.250813 4.893077 4.239958 2.364125 23 H 2.574737 3.935229 4.595980 4.229920 2.893565 21 22 23 21 H 0.000000 22 H 2.893574 0.000000 23 H 2.269181 1.734392 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): 1.1622639 0.8223021 0.6445493 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.5404266768 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000146 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000054 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.690871865 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-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= 1.21D-01 1.35D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-03 7.61D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 9.19D-06 6.48D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-08 2.08D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.23D-11 5.45D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.38D-14 2.06D-08. 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 0.007216380 0.000370474 -0.006206353 2 6 0.007216343 -0.000370547 -0.006206324 3 6 0.002268929 -0.000104393 -0.001376834 4 8 0.000552377 0.000000013 0.000326164 5 6 0.002268943 0.000104373 -0.001376886 6 8 -0.000582340 0.000090229 0.000931008 7 8 -0.000582272 -0.000090180 0.000930935 8 6 -0.000048128 0.000566899 0.000162895 9 6 -0.000048202 -0.000566846 0.000162954 10 6 -0.007082971 -0.001494796 0.004349503 11 6 -0.007082806 0.001494788 0.004349431 12 6 -0.001770314 0.000042844 0.001538569 13 6 -0.001770211 -0.000042855 0.001538593 14 1 0.000248502 0.000005051 -0.000186340 15 1 0.000248509 -0.000005053 -0.000186344 16 1 -0.000852367 0.000158783 0.000538291 17 1 0.000108917 0.000026761 -0.000061475 18 1 0.000108906 -0.000026757 -0.000061467 19 1 -0.000852386 -0.000158785 0.000538295 20 1 -0.000050496 0.000034505 -0.000273009 21 1 0.000267617 0.000007256 0.000420703 22 1 -0.000050516 -0.000034495 -0.000272992 23 1 0.000267588 -0.000007268 0.000420684 ------------------------------------------------------------------- Cartesian Forces: Max 0.007216380 RMS 0.002270543 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 = 0.000000567 at pt 33 Maximum DWI gradient std dev = 0.004457785 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 2.51019 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504543 -0.674896 -1.239966 2 6 0 0.504551 0.674901 -1.239964 3 6 0 1.458399 1.133817 -0.207869 4 8 0 1.977163 -0.000009 0.426131 5 6 0 1.458384 -1.133827 -0.207870 6 8 0 1.802367 2.244242 0.094259 7 8 0 1.802334 -2.244257 0.094258 8 6 0 -2.394964 0.723207 -0.689010 9 6 0 -2.394965 -0.723187 -0.689017 10 6 0 -1.639951 -1.409252 0.200722 11 6 0 -1.639948 1.409264 0.200732 12 6 0 -1.123169 0.780128 1.471989 13 6 0 -1.123180 -0.780126 1.471986 14 1 0 0.059215 -1.359740 -1.943643 15 1 0 0.059229 1.359753 -1.943637 16 1 0 -1.517511 2.486088 0.104262 17 1 0 -2.870636 1.242829 -1.517905 18 1 0 -2.870634 -1.242801 -1.517918 19 1 0 -1.517515 -2.486076 0.104243 20 1 0 -0.138272 -1.181326 1.729853 21 1 0 -1.782830 -1.134886 2.276339 22 1 0 -0.138253 1.181314 1.729845 23 1 0 -1.782804 1.134893 2.276351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349797 0.000000 3 C 2.290526 1.478394 0.000000 4 O 2.323781 2.323781 1.398797 0.000000 5 C 1.478394 2.290526 2.267644 1.398797 0.000000 6 O 3.462061 2.434606 1.201099 2.275380 3.408952 7 O 2.434606 3.462062 3.408952 2.275380 1.201099 8 C 3.265791 2.951791 3.904933 4.569691 4.304458 9 C 2.951783 3.265790 4.304461 4.569688 3.904923 10 C 2.685836 3.319361 4.029134 3.888482 3.137274 11 C 3.319364 2.685846 3.137288 3.888489 4.029135 12 C 3.481557 3.164685 3.100244 3.363703 3.626233 13 C 3.164686 3.481563 3.626243 3.363707 3.100240 14 H 1.078189 2.198466 3.344915 3.338146 2.240896 15 H 2.198466 1.078189 2.240896 3.338147 3.344916 16 H 3.985909 3.029204 3.283611 4.300817 4.696505 17 H 3.891883 3.433902 4.524226 5.368899 5.109314 18 H 3.433890 3.891878 5.109312 5.368892 4.524212 19 H 3.029190 3.985902 4.696499 4.300804 3.283590 20 H 3.080504 3.560704 3.415261 2.751412 2.511242 21 H 4.219960 4.568569 4.671602 4.341516 4.083719 22 H 3.560685 3.080489 2.511233 2.751396 3.415240 23 H 4.568564 4.219959 4.083717 4.341506 4.671589 6 7 8 9 10 6 O 0.000000 7 O 4.488498 0.000000 8 C 4.532620 5.199679 0.000000 9 C 5.199687 4.532603 1.446395 0.000000 10 C 5.020847 3.543712 2.430854 1.353649 0.000000 11 C 3.543735 5.020842 1.353649 2.430854 2.818516 12 C 3.549722 4.427597 2.508111 2.923588 2.583906 13 C 4.427613 3.549710 2.923586 2.508109 1.509624 14 H 4.492250 2.823805 3.454819 2.828832 2.736407 15 H 2.823805 4.492251 2.828842 3.454820 3.892670 16 H 3.328690 5.779068 2.122959 3.420331 3.898458 17 H 5.043695 6.049420 1.087813 2.185987 3.391430 18 H 6.049423 5.043675 2.185987 1.087813 2.120379 19 H 5.779067 3.328659 3.420331 2.122959 1.088048 20 H 4.263303 2.751535 3.817173 3.339684 2.155281 21 H 5.388284 4.341149 3.552536 3.055738 2.098542 22 H 2.751538 4.263280 3.339681 3.817167 3.362194 23 H 4.341155 5.388265 3.055747 3.552550 3.286536 11 12 13 14 15 11 C 0.000000 12 C 1.509624 0.000000 13 C 2.583905 1.560254 0.000000 14 H 3.892671 4.200430 3.660674 0.000000 15 H 2.736417 3.660674 4.200436 2.719493 0.000000 16 H 1.088048 2.221820 3.562909 4.633614 2.819332 17 H 2.120379 3.493880 4.010661 3.941909 2.962942 18 H 3.391430 4.010663 3.493879 2.962927 3.941906 19 H 3.898458 3.562909 2.221820 2.819317 4.633609 20 H 3.362201 2.209936 1.094303 3.683125 4.471087 21 H 3.286526 2.179314 1.099079 4.609982 5.236850 22 H 2.155281 1.094303 2.209936 4.471070 3.683112 23 H 2.098542 1.099079 2.179313 5.236849 4.609984 16 17 18 19 20 16 H 0.000000 17 H 2.451136 0.000000 18 H 4.285677 2.485630 0.000000 19 H 4.972164 4.285677 2.451137 0.000000 20 H 4.242024 4.887767 4.244714 2.499458 0.000000 21 H 4.230811 4.607942 3.948588 2.571790 1.733602 22 H 2.499462 4.244712 4.887761 4.242015 2.362639 23 H 2.571785 3.948595 4.607958 4.230821 2.892752 21 22 23 21 H 0.000000 22 H 2.892761 0.000000 23 H 2.269779 1.733601 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): 1.1583684 0.8177215 0.6424681 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 803.3113851113 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= -0.000166 0.000000 0.000216 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.692424547 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-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= 1.22D-01 1.35D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.55D-03 7.72D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 9.32D-06 6.51D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-08 1.97D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-11 5.43D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.43D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006933815 0.000295218 -0.005912698 2 6 0.006933795 -0.000295290 -0.005912681 3 6 0.002262858 -0.000077620 -0.001410053 4 8 0.000598100 0.000000011 0.000153257 5 6 0.002262868 0.000077603 -0.001410098 6 8 -0.000541490 0.000077033 0.000927518 7 8 -0.000541426 -0.000076986 0.000927441 8 6 -0.000082136 0.000480595 0.000183243 9 6 -0.000082204 -0.000480548 0.000183300 10 6 -0.006670268 -0.001294899 0.004123158 11 6 -0.006670124 0.001294895 0.004123091 12 6 -0.001892967 0.000034043 0.001597558 13 6 -0.001892880 -0.000034052 0.001597582 14 1 0.000288646 0.000004868 -0.000224316 15 1 0.000288652 -0.000004871 -0.000224321 16 1 -0.000840061 0.000137656 0.000531811 17 1 0.000077410 0.000026578 -0.000041102 18 1 0.000077399 -0.000026576 -0.000041093 19 1 -0.000840080 -0.000137658 0.000531815 20 1 -0.000069637 0.000037335 -0.000249578 21 1 0.000234706 0.000000922 0.000397874 22 1 -0.000069655 -0.000037326 -0.000249565 23 1 0.000234681 -0.000000932 0.000397857 ------------------------------------------------------------------- Cartesian Forces: Max 0.006933815 RMS 0.002170936 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 = 0.000000413 at pt 33 Maximum DWI gradient std dev = 0.004087380 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 2.78910 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520260 -0.674045 -1.253268 2 6 0 0.520267 0.674050 -1.253266 3 6 0 1.463564 1.133610 -0.211146 4 8 0 1.978259 -0.000009 0.426261 5 6 0 1.463549 -1.133620 -0.211148 6 8 0 1.801492 2.244415 0.095867 7 8 0 1.801459 -2.244430 0.095866 8 6 0 -2.395202 0.724269 -0.688570 9 6 0 -2.395203 -0.724249 -0.688577 10 6 0 -1.654917 -1.412010 0.209998 11 6 0 -1.654913 1.412022 0.210009 12 6 0 -1.127640 0.780120 1.475654 13 6 0 -1.127651 -0.780119 1.475651 14 1 0 0.067064 -1.360282 -1.950666 15 1 0 0.067078 1.360295 -1.950660 16 1 0 -1.540121 2.490200 0.118576 17 1 0 -2.868818 1.243578 -1.518834 18 1 0 -2.868817 -1.243550 -1.518846 19 1 0 -1.540126 -2.490188 0.118557 20 1 0 -0.139719 -1.180493 1.723631 21 1 0 -1.777622 -1.135339 2.287725 22 1 0 -0.139701 1.180481 1.723623 23 1 0 -1.777597 1.135346 2.287737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348094 0.000000 3 C 2.289859 1.478857 0.000000 4 O 2.323985 2.323985 1.398675 0.000000 5 C 1.478857 2.289860 2.267230 1.398674 0.000000 6 O 3.461088 2.434696 1.200975 2.275488 3.408751 7 O 2.434696 3.461088 3.408751 2.275488 1.200975 8 C 3.282390 2.970078 3.909676 4.571060 4.309250 9 C 2.970070 3.282389 4.309253 4.571056 3.909666 10 C 2.723441 3.350256 4.047526 3.903906 3.159065 11 C 3.350258 2.723451 3.159080 3.903913 4.047526 12 C 3.503881 3.189647 3.112007 3.369931 3.636201 13 C 3.189649 3.503887 3.636212 3.369935 3.112004 14 H 1.078273 2.197787 3.345988 3.339580 2.242202 15 H 2.197787 1.078273 2.242202 3.339580 3.345989 16 H 4.017408 3.070106 3.312277 4.321436 4.718349 17 H 3.903031 3.446852 4.526773 5.368804 5.111802 18 H 3.446841 3.903026 5.111799 5.368797 4.526760 19 H 3.070092 4.017402 4.718344 4.321423 3.312256 20 H 3.090952 3.568868 3.415985 2.750007 2.513172 21 H 4.246373 4.592689 4.679506 4.342886 4.092622 22 H 3.568850 3.090938 2.513163 2.749992 3.415964 23 H 4.592685 4.246372 4.092621 4.342876 4.679493 6 7 8 9 10 6 O 0.000000 7 O 4.488845 0.000000 8 C 4.531934 5.200046 0.000000 9 C 5.200054 4.531917 1.448517 0.000000 10 C 5.032815 3.557033 2.432927 1.352211 0.000000 11 C 3.557055 5.032810 1.352211 2.432927 2.824032 12 C 3.553559 4.430727 2.508724 2.924677 2.585603 13 C 4.430743 3.553547 2.924675 2.508723 1.509693 14 H 4.493370 2.824560 3.464245 2.839043 2.763397 15 H 2.824559 4.493371 2.839053 3.464246 3.913999 16 H 3.350717 5.795118 2.121594 3.422768 3.904969 17 H 5.041898 6.048549 1.087810 2.187688 3.393311 18 H 6.048552 5.041878 2.187688 1.087810 2.119159 19 H 5.795117 3.350686 3.422768 2.121595 1.088120 20 H 4.260036 2.747681 3.812353 3.333783 2.154184 21 H 5.388602 4.340985 3.563408 3.067372 2.099655 22 H 2.747685 4.260013 3.333780 3.812347 3.362730 23 H 4.340991 5.388583 3.067380 3.563421 3.289539 11 12 13 14 15 11 C 0.000000 12 C 1.509693 0.000000 13 C 2.585602 1.560240 0.000000 14 H 3.913999 4.212874 3.674722 0.000000 15 H 2.763407 3.674722 4.212880 2.720577 0.000000 16 H 1.088120 2.221750 3.564656 4.657362 2.853334 17 H 2.119159 3.494774 4.011727 3.947907 2.969778 18 H 3.393311 4.011729 3.494774 2.969763 3.947904 19 H 3.904969 3.564656 2.221750 2.853319 4.657358 20 H 3.362737 2.209409 1.094441 3.684500 4.472000 21 H 3.289530 2.179661 1.099140 4.627896 5.253096 22 H 2.154184 1.094441 2.209409 4.471983 3.684488 23 H 2.099656 1.099140 2.179660 5.253093 4.627898 16 17 18 19 20 16 H 0.000000 17 H 2.449615 0.000000 18 H 4.288062 2.487128 0.000000 19 H 4.980388 4.288062 2.449616 0.000000 20 H 4.243974 4.882384 4.238586 2.500540 0.000000 21 H 4.231566 4.619506 3.961363 2.568523 1.732907 22 H 2.500543 4.238583 4.882377 4.243965 2.360975 23 H 2.568518 3.961370 4.619521 4.231575 2.892053 21 22 23 21 H 0.000000 22 H 2.892062 0.000000 23 H 2.270685 1.732907 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): 1.1545173 0.8130401 0.6403401 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 802.0689438295 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= -0.000184 0.000000 0.000218 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.693904778 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-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= 1.24D-01 1.36D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-03 7.82D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 9.46D-06 6.52D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.08D-08 2.18D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-11 5.40D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.47D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006597746 0.000233490 -0.005571189 2 6 0.006597739 -0.000233559 -0.005571183 3 6 0.002220399 -0.000054254 -0.001412968 4 8 0.000643452 0.000000010 -0.000010681 5 6 0.002220406 0.000054238 -0.001413006 6 8 -0.000495386 0.000059652 0.000899198 7 8 -0.000495325 -0.000059609 0.000899118 8 6 -0.000114962 0.000404721 0.000210718 9 6 -0.000115023 -0.000404680 0.000210771 10 6 -0.006211279 -0.001101384 0.003860978 11 6 -0.006211154 0.001101383 0.003860917 12 6 -0.001990856 0.000027571 0.001633391 13 6 -0.001990785 -0.000027577 0.001633413 14 1 0.000319526 0.000004676 -0.000252962 15 1 0.000319533 -0.000004679 -0.000252967 16 1 -0.000810099 0.000114935 0.000513901 17 1 0.000052162 0.000025116 -0.000024414 18 1 0.000052152 -0.000025114 -0.000024405 19 1 -0.000810117 -0.000114936 0.000513906 20 1 -0.000087390 0.000039311 -0.000222528 21 1 0.000198343 -0.000004350 0.000371263 22 1 -0.000087404 -0.000039304 -0.000222519 23 1 0.000198323 0.000004342 0.000371249 ------------------------------------------------------------------- Cartesian Forces: Max 0.006597746 RMS 0.002055105 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 = 0.000000310 at pt 33 Maximum DWI gradient std dev = 0.003861898 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.06802 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536024 -0.673324 -1.266497 2 6 0 0.536032 0.673328 -1.266495 3 6 0 1.468897 1.133439 -0.214592 4 8 0 1.979501 -0.000009 0.426114 5 6 0 1.468882 -1.133449 -0.214593 6 8 0 1.800652 2.244565 0.097498 7 8 0 1.800619 -2.244581 0.097497 8 6 0 -2.395541 0.725204 -0.688043 9 6 0 -2.395542 -0.725184 -0.688049 10 6 0 -1.669595 -1.414469 0.219162 11 6 0 -1.669591 1.414481 0.219172 12 6 0 -1.132595 0.780102 1.479600 13 6 0 -1.132605 -0.780101 1.479598 14 1 0 0.076258 -1.360676 -1.958646 15 1 0 0.076272 1.360689 -1.958640 16 1 0 -1.562989 2.494004 0.133083 17 1 0 -2.867530 1.244308 -1.519358 18 1 0 -2.867530 -1.244280 -1.519370 19 1 0 -1.562994 -2.493991 0.133065 20 1 0 -0.141762 -1.179573 1.717856 21 1 0 -1.773131 -1.135932 2.298941 22 1 0 -0.141744 1.179562 1.717849 23 1 0 -1.773107 1.135939 2.298953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346652 0.000000 3 C 2.289356 1.479338 0.000000 4 O 2.324201 2.324201 1.398544 0.000000 5 C 1.479338 2.289356 2.266889 1.398543 0.000000 6 O 3.460324 2.434857 1.200859 2.275542 3.408585 7 O 2.434857 3.460324 3.408586 2.275541 1.200859 8 C 3.299176 2.988548 3.914677 4.572556 4.314222 9 C 2.988540 3.299176 4.314224 4.572552 3.914666 10 C 2.760659 3.380956 4.065725 3.919111 3.180748 11 C 3.380958 2.760668 3.180762 3.919117 4.065724 12 C 3.526724 3.215082 3.124563 3.376913 3.646869 13 C 3.215083 3.526731 3.646879 3.376917 3.124560 14 H 1.078383 2.197189 3.346906 3.340783 2.243380 15 H 2.197189 1.078383 2.243380 3.340783 3.346907 16 H 4.049277 3.111200 3.341309 4.342257 4.740415 17 H 3.914771 3.460375 4.529825 5.369068 5.114745 18 H 3.460363 3.914767 5.114743 5.369061 4.529811 19 H 3.111187 4.049271 4.740410 4.342245 3.341289 20 H 3.101943 3.577569 3.417398 2.749495 2.516081 21 H 4.273003 4.617141 4.688139 4.345118 4.102257 22 H 3.577552 3.101929 2.516073 2.749481 3.417378 23 H 4.617136 4.273002 4.102256 4.345108 4.688126 6 7 8 9 10 6 O 0.000000 7 O 4.489146 0.000000 8 C 4.531398 5.200428 0.000000 9 C 5.200436 4.531381 1.450387 0.000000 10 C 5.044398 3.570192 2.434793 1.350979 0.000000 11 C 3.570214 5.044392 1.350979 2.434793 2.828950 12 C 3.557919 4.434259 2.509327 2.925683 2.587125 13 C 4.434275 3.557907 2.925682 2.509326 1.509795 14 H 4.494333 2.825319 3.474927 2.850975 2.791728 15 H 2.825319 4.494334 2.850985 3.474928 3.936035 16 H 3.373064 5.811136 2.120388 3.424992 3.910874 17 H 5.040502 6.047990 1.087809 2.189234 3.395084 18 H 6.047993 5.040483 2.189234 1.087809 2.118137 19 H 5.811136 3.373035 3.424992 2.120388 1.088184 20 H 4.257141 2.744567 3.807367 3.327818 2.153029 21 H 5.389438 4.341330 3.573974 3.078672 2.100901 22 H 2.744571 4.257119 3.327815 3.807362 3.362943 23 H 4.341336 5.389419 3.078680 3.573987 3.292541 11 12 13 14 15 11 C 0.000000 12 C 1.509795 0.000000 13 C 2.587125 1.560203 0.000000 14 H 3.936036 4.226794 3.690519 0.000000 15 H 2.791737 3.690520 4.226800 2.721365 0.000000 16 H 1.088184 2.221667 3.566243 4.681989 2.889098 17 H 2.118137 3.495603 4.012721 3.955352 2.978671 18 H 3.395084 4.012723 3.495602 2.978656 3.955349 19 H 3.910873 3.566243 2.221668 2.889083 4.681985 20 H 3.362950 2.208810 1.094584 3.687411 4.474047 21 H 3.292532 2.180091 1.099188 4.647343 5.270712 22 H 2.153029 1.094584 2.208811 4.474030 3.687399 23 H 2.100901 1.099188 2.180090 5.270710 4.647344 16 17 18 19 20 16 H 0.000000 17 H 2.448291 0.000000 18 H 4.290361 2.488588 0.000000 19 H 4.987995 4.290361 2.448292 0.000000 20 H 4.245769 4.876943 4.232450 2.501832 0.000000 21 H 4.232202 4.630622 3.973531 2.565054 1.732320 22 H 2.501835 4.232447 4.876936 4.245761 2.359135 23 H 2.565049 3.973537 4.630636 4.232211 2.891463 21 22 23 21 H 0.000000 22 H 2.891471 0.000000 23 H 2.271871 1.732319 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): 1.1507206 0.8082644 0.6381662 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 800.8159360446 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000199 0.000000 0.000218 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.695302139 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.25D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-01 1.36D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-03 7.90D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 9.60D-06 6.49D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.11D-08 2.25D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.31D-11 5.37D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.50D-14 2.30D-08. 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 0.006224164 0.000182179 -0.005199234 2 6 0.006224166 -0.000182245 -0.005199235 3 6 0.002148181 -0.000034430 -0.001389964 4 8 0.000685639 0.000000009 -0.000157745 5 6 0.002148185 0.000034416 -0.001389994 6 8 -0.000446978 0.000040156 0.000849197 7 8 -0.000446917 -0.000040116 0.000849115 8 6 -0.000145508 0.000338916 0.000242087 9 6 -0.000145562 -0.000338880 0.000242137 10 6 -0.005725553 -0.000920599 0.003577007 11 6 -0.005725446 0.000920600 0.003576952 12 6 -0.002063538 0.000023358 0.001647900 13 6 -0.002063482 -0.000023361 0.001647922 14 1 0.000341295 0.000004281 -0.000272876 15 1 0.000341302 -0.000004284 -0.000272881 16 1 -0.000764974 0.000092145 0.000486195 17 1 0.000033233 0.000022750 -0.000011460 18 1 0.000033223 -0.000022749 -0.000011452 19 1 -0.000764992 -0.000092146 0.000486201 20 1 -0.000103296 0.000040292 -0.000192356 21 1 0.000160092 -0.000008552 0.000342423 22 1 -0.000103308 -0.000040287 -0.000192349 23 1 0.000160076 0.000008546 0.000342411 ------------------------------------------------------------------- Cartesian Forces: Max 0.006224166 RMS 0.001928662 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 = 0.000000225 at pt 33 Maximum DWI gradient std dev = 0.003742649 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.34694 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551848 -0.672711 -1.279650 2 6 0 0.551856 0.672715 -1.279647 3 6 0 1.474379 1.133300 -0.218185 4 8 0 1.980905 -0.000009 0.425689 5 6 0 1.474363 -1.133310 -0.218186 6 8 0 1.799848 2.244690 0.099126 7 8 0 1.799816 -2.244705 0.099124 8 6 0 -2.395986 0.726029 -0.687404 9 6 0 -2.395987 -0.726009 -0.687411 10 6 0 -1.683976 -1.416643 0.228203 11 6 0 -1.683972 1.416654 0.228213 12 6 0 -1.138055 0.780078 1.483836 13 6 0 -1.138065 -0.780076 1.483834 14 1 0 0.086726 -1.360952 -1.967527 15 1 0 0.086740 1.360964 -1.967522 16 1 0 -1.585848 2.497460 0.147617 17 1 0 -2.866648 1.245002 -1.519553 18 1 0 -2.866647 -1.244974 -1.519565 19 1 0 -1.585854 -2.497448 0.147598 20 1 0 -0.144440 -1.178574 1.712633 21 1 0 -1.769467 -1.136646 2.309961 22 1 0 -0.144423 1.178563 1.712625 23 1 0 -1.769443 1.136653 2.309971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345426 0.000000 3 C 2.288983 1.479828 0.000000 4 O 2.324416 2.324416 1.398403 0.000000 5 C 1.479828 2.288984 2.266610 1.398403 0.000000 6 O 3.459733 2.435078 1.200751 2.275543 3.408447 7 O 2.435078 3.459733 3.408447 2.275543 1.200751 8 C 3.316165 3.007219 3.919918 4.574197 4.319365 9 C 3.007211 3.316165 4.319367 4.574194 3.919908 10 C 2.797493 3.411447 4.083709 3.934108 3.202288 11 C 3.411449 2.797501 3.202302 3.934114 4.083708 12 C 3.550101 3.241013 3.137905 3.384689 3.658232 13 C 3.241014 3.550107 3.658242 3.384693 3.137902 14 H 1.078513 2.196662 3.347696 3.341790 2.244449 15 H 2.196662 1.078513 2.244449 3.341791 3.347697 16 H 4.081276 3.152230 3.370420 4.363073 4.762478 17 H 3.926995 3.474368 4.533271 5.369617 5.118037 18 H 3.474357 3.926990 5.118035 5.369610 4.533258 19 H 3.152217 4.081270 4.762473 4.363061 3.370401 20 H 3.113594 3.586898 3.419560 2.749969 2.520047 21 H 4.299888 4.641941 4.697522 4.348300 4.112660 22 H 3.586881 3.113580 2.520039 2.749955 3.419541 23 H 4.641936 4.299887 4.112659 4.348290 4.697509 6 7 8 9 10 6 O 0.000000 7 O 4.489395 0.000000 8 C 4.531003 5.200831 0.000000 9 C 5.200839 4.530986 1.452038 0.000000 10 C 5.055596 3.583177 2.436460 1.349919 0.000000 11 C 3.583198 5.055590 1.349919 2.436460 2.833297 12 C 3.562834 4.438223 2.509900 2.926603 2.588480 13 C 4.438239 3.562822 2.926601 2.509899 1.509916 14 H 4.495163 2.826083 3.486841 2.864561 2.821297 15 H 2.826082 4.495164 2.864572 3.486843 3.958755 16 H 3.395466 5.826938 2.119328 3.427003 3.916162 17 H 5.039413 6.047648 1.087808 2.190632 3.396721 18 H 6.047652 5.039394 2.190632 1.087808 2.117279 19 H 5.826937 3.395437 3.427003 2.119328 1.088239 20 H 4.254691 2.742294 3.802256 3.321820 2.151832 21 H 5.390848 4.342277 3.584171 3.089561 2.102242 22 H 2.742298 4.254669 3.321817 3.802250 3.362860 23 H 4.342283 5.390829 3.089568 3.584183 3.295510 11 12 13 14 15 11 C 0.000000 12 C 1.509916 0.000000 13 C 2.588479 1.560154 0.000000 14 H 3.958755 4.242169 3.708021 0.000000 15 H 2.821307 3.708021 4.242176 2.721915 0.000000 16 H 1.088239 2.221577 3.567665 4.707300 2.926258 17 H 2.117279 3.496360 4.013636 3.964100 2.989418 18 H 3.396721 4.013637 3.496360 2.989403 3.964098 19 H 3.916162 3.567664 2.221577 2.926244 4.707297 20 H 3.362867 2.208152 1.094733 3.691920 4.477302 21 H 3.295501 2.180595 1.099225 4.668261 5.289652 22 H 2.151832 1.094733 2.208152 4.477285 3.691909 23 H 2.102243 1.099225 2.180595 5.289649 4.668263 16 17 18 19 20 16 H 0.000000 17 H 2.447152 0.000000 18 H 4.292523 2.489976 0.000000 19 H 4.994908 4.292523 2.447152 0.000000 20 H 4.247371 4.871464 4.226337 2.503285 0.000000 21 H 4.232750 4.641253 3.985073 2.561504 1.731840 22 H 2.503288 4.226334 4.871457 4.247362 2.357137 23 H 2.561500 3.985079 4.641266 4.232759 2.890973 21 22 23 21 H 0.000000 22 H 2.890981 0.000000 23 H 2.273299 1.731840 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): 1.1469843 0.8034005 0.6359471 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 799.5544622338 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000211 0.000000 0.000216 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.696610006 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.25D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-01 1.36D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-03 7.98D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 9.75D-06 6.34D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D-08 2.30D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.33D-11 5.35D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.53D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005829699 0.000139094 -0.004813879 2 6 0.005829709 -0.000139156 -0.004813887 3 6 0.002052595 -0.000018033 -0.001346021 4 8 0.000721067 0.000000007 -0.000282710 5 6 0.002052598 0.000018021 -0.001346045 6 8 -0.000398314 0.000020627 0.000781322 7 8 -0.000398254 -0.000020591 0.000781242 8 6 -0.000172163 0.000282161 0.000274648 9 6 -0.000172212 -0.000282130 0.000274693 10 6 -0.005232180 -0.000756385 0.003285655 11 6 -0.005232088 0.000756389 0.003285606 12 6 -0.002111000 0.000020488 0.001642612 13 6 -0.002110960 -0.000020489 0.001642634 14 1 0.000354629 0.000003735 -0.000284791 15 1 0.000354636 -0.000003739 -0.000284796 16 1 -0.000708222 0.000070721 0.000450927 17 1 0.000020327 0.000019846 -0.000001966 18 1 0.000020318 -0.000019845 -0.000001959 19 1 -0.000708239 -0.000070721 0.000450933 20 1 -0.000117113 0.000039985 -0.000159721 21 1 0.000121150 -0.000011491 0.000312615 22 1 -0.000117121 -0.000039981 -0.000159717 23 1 0.000121138 0.000011486 0.000312605 ------------------------------------------------------------------- Cartesian Forces: Max 0.005829709 RMS 0.001797149 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 = 0.000000134 at pt 34 Maximum DWI gradient std dev = 0.003682350 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.62586 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567740 -0.672189 -1.292724 2 6 0 0.567748 0.672194 -1.292722 3 6 0 1.479985 1.133187 -0.221904 4 8 0 1.982479 -0.000009 0.424996 5 6 0 1.479970 -1.133197 -0.221906 6 8 0 1.799086 2.244786 0.100719 7 8 0 1.799053 -2.244801 0.100717 8 6 0 -2.396539 0.726758 -0.686635 9 6 0 -2.396540 -0.726738 -0.686641 10 6 0 -1.698051 -1.418547 0.237114 11 6 0 -1.698047 1.418559 0.237124 12 6 0 -1.144038 0.780051 1.488365 13 6 0 -1.144048 -0.780049 1.488363 14 1 0 0.098395 -1.361133 -1.977250 15 1 0 0.098410 1.361145 -1.977245 16 1 0 -1.608436 2.500543 0.162011 17 1 0 -2.866043 1.245646 -1.519490 18 1 0 -2.866043 -1.245618 -1.519502 19 1 0 -1.608442 -2.500531 0.161993 20 1 0 -0.147795 -1.177518 1.708080 21 1 0 -1.766742 -1.137449 2.320753 22 1 0 -0.147778 1.177507 1.708073 23 1 0 -1.766718 1.137456 2.320764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344383 0.000000 3 C 2.288718 1.480318 0.000000 4 O 2.324624 2.324624 1.398254 0.000000 5 C 1.480318 2.288718 2.266384 1.398254 0.000000 6 O 3.459283 2.435347 1.200651 2.275499 3.408327 7 O 2.435347 3.459284 3.408327 2.275499 1.200651 8 C 3.333369 3.026105 3.925378 4.575993 4.324665 9 C 3.026098 3.333369 4.324667 4.575990 3.925368 10 C 2.833948 3.441720 4.101458 3.948906 3.223653 11 C 3.441722 2.833957 3.223667 3.948911 4.101457 12 C 3.574023 3.267459 3.152019 3.393282 3.670281 13 C 3.267460 3.574030 3.670291 3.393286 3.152016 14 H 1.078658 2.196198 3.348382 3.342636 2.245425 15 H 2.196198 1.078658 2.245425 3.342636 3.348382 16 H 4.113177 3.192942 3.399322 4.383673 4.784319 17 H 3.939592 3.488724 4.536996 5.370368 5.121567 18 H 3.488713 3.939588 5.121566 5.370362 4.536984 19 H 3.192930 4.113171 4.784314 4.383662 3.399303 20 H 3.126047 3.596977 3.422553 2.751527 2.525159 21 H 4.327064 4.667103 4.707667 4.352508 4.123866 22 H 3.596960 3.126033 2.525151 2.751514 3.422533 23 H 4.667098 4.327063 4.123864 4.352499 4.707655 6 7 8 9 10 6 O 0.000000 7 O 4.489587 0.000000 8 C 4.530739 5.201258 0.000000 9 C 5.201266 4.530723 1.453496 0.000000 10 C 5.066417 3.595975 2.437936 1.349004 0.000000 11 C 3.595997 5.066411 1.349004 2.437936 2.837105 12 C 3.568332 4.442644 2.510423 2.927427 2.589670 13 C 4.442660 3.568320 2.927425 2.510422 1.510040 14 H 4.495882 2.826845 3.499953 2.879728 2.852004 15 H 2.826845 4.495882 2.879738 3.499955 3.982128 16 H 3.417655 5.842348 2.118400 3.428799 3.920834 17 H 5.038530 6.047431 1.087808 2.191887 3.398204 18 H 6.047434 5.038511 2.191887 1.087808 2.116556 19 H 5.842348 3.417627 3.428799 2.118400 1.088284 20 H 4.252778 2.740972 3.797075 3.315832 2.150611 21 H 5.392884 4.343925 3.593925 3.099959 2.103636 22 H 2.740976 4.252756 3.315829 3.797069 3.362523 23 H 4.343931 5.392865 3.099966 3.593936 3.298402 11 12 13 14 15 11 C 0.000000 12 C 1.510040 0.000000 13 C 2.589670 1.560100 0.000000 14 H 3.982127 4.258967 3.727170 0.000000 15 H 2.852014 3.727171 4.258973 2.722278 0.000000 16 H 1.088284 2.221480 3.568915 4.733101 2.964450 17 H 2.116556 3.497038 4.014460 3.974008 3.001810 18 H 3.398204 4.014461 3.497038 3.001795 3.974006 19 H 3.920833 3.568914 2.221480 2.964436 4.733098 20 H 3.362529 2.207453 1.094887 3.698105 4.481857 21 H 3.298394 2.181155 1.099252 4.690586 5.309854 22 H 2.150611 1.094887 2.207454 4.481840 3.698093 23 H 2.103637 1.099252 2.181154 5.309850 4.690588 16 17 18 19 20 16 H 0.000000 17 H 2.446179 0.000000 18 H 4.294506 2.491264 0.000000 19 H 5.001074 4.294507 2.446179 0.000000 20 H 4.248756 4.865985 4.220283 2.504842 0.000000 21 H 4.233227 4.651352 3.995963 2.557986 1.731463 22 H 2.504845 4.220281 4.865977 4.248748 2.355025 23 H 2.557982 3.995969 4.651365 4.233236 2.890570 21 22 23 21 H 0.000000 22 H 2.890578 0.000000 23 H 2.274905 1.731462 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): 1.1433130 0.7984562 0.6336840 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.2865362643 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000219 0.000000 0.000213 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.697825799 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.25D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-01 1.36D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-03 8.04D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 9.91D-06 5.47D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.17D-08 2.36D-05. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.36D-11 5.33D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.55D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 0.005431871 0.000103878 -0.004431418 2 6 0.005431887 -0.000103935 -0.004431431 3 6 0.001940692 -0.000004735 -0.001287018 4 8 0.000745695 0.000000006 -0.000382016 5 6 0.001940692 0.000004725 -0.001287038 6 8 -0.000350986 0.000002709 0.000700054 7 8 -0.000350927 -0.000002677 0.000699976 8 6 -0.000193776 0.000233834 0.000306190 9 6 -0.000193820 -0.000233807 0.000306230 10 6 -0.004748857 -0.000611684 0.002999216 11 6 -0.004748779 0.000611689 0.002999174 12 6 -0.002134454 0.000018124 0.001620459 13 6 -0.002134429 -0.000018123 0.001620480 14 1 0.000360462 0.000003205 -0.000289475 15 1 0.000360468 -0.000003209 -0.000289480 16 1 -0.000644828 0.000051980 0.000411234 17 1 0.000012735 0.000016752 0.000004559 18 1 0.000012727 -0.000016751 0.000004566 19 1 -0.000644842 -0.000051980 0.000411240 20 1 -0.000128569 0.000038197 -0.000125914 21 1 0.000082810 -0.000013031 0.000283166 22 1 -0.000128575 -0.000038195 -0.000125912 23 1 0.000082803 0.000013028 0.000283158 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431887 RMS 0.001665961 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 = 0.000000043 at pt 34 Maximum DWI gradient std dev = 0.003635899 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.90477 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583708 -0.671746 -1.305718 2 6 0 0.583716 0.671750 -1.305716 3 6 0 1.485692 1.133097 -0.225729 4 8 0 1.984221 -0.000009 0.424052 5 6 0 1.485677 -1.133107 -0.225731 6 8 0 1.798366 2.244855 0.102245 7 8 0 1.798333 -2.244870 0.102243 8 6 0 -2.397198 0.727402 -0.685717 9 6 0 -2.397200 -0.727382 -0.685723 10 6 0 -1.711810 -1.420201 0.245894 11 6 0 -1.711805 1.420212 0.245903 12 6 0 -1.150552 0.780024 1.493187 13 6 0 -1.150561 -0.780022 1.493184 14 1 0 0.111177 -1.361241 -1.987738 15 1 0 0.111191 1.361253 -1.987734 16 1 0 -1.630529 2.503246 0.176128 17 1 0 -2.865598 1.246231 -1.519232 18 1 0 -2.865598 -1.246203 -1.519243 19 1 0 -1.630535 -2.503234 0.176110 20 1 0 -0.151860 -1.176438 1.704320 21 1 0 -1.765063 -1.138300 2.331289 22 1 0 -0.151843 1.176426 1.704312 23 1 0 -1.765039 1.138306 2.331300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343497 0.000000 3 C 2.288539 1.480802 0.000000 4 O 2.324817 2.324817 1.398098 0.000000 5 C 1.480802 2.288539 2.266204 1.398097 0.000000 6 O 3.458947 2.435649 1.200557 2.275415 3.408221 7 O 2.435649 3.458947 3.408221 2.275415 1.200557 8 C 3.350794 3.045217 3.931032 4.577942 4.330104 9 C 3.045209 3.350794 4.330106 4.577939 3.931022 10 C 2.870032 3.471770 4.118953 3.963500 3.244807 11 C 3.471772 2.870041 3.244820 3.963506 4.118952 12 C 3.598494 3.294429 3.166877 3.402690 3.682994 13 C 3.294430 3.598500 3.683004 3.402694 3.166873 14 H 1.078815 2.195792 3.348984 3.343349 2.246323 15 H 2.195792 1.078815 2.246323 3.343350 3.348984 16 H 4.144790 3.233128 3.427773 4.403881 4.805756 17 H 3.952459 3.503338 4.540888 5.371239 5.125230 18 H 3.503327 3.952455 5.125229 5.371233 4.540876 19 H 3.233116 4.144785 4.805752 4.403871 3.427754 20 H 3.139443 3.607934 3.426458 2.754253 2.531501 21 H 4.354563 4.692638 4.718580 4.357797 4.135902 22 H 3.607916 3.139429 2.531493 2.754240 3.426438 23 H 4.692633 4.354562 4.135901 4.357787 4.718567 6 7 8 9 10 6 O 0.000000 7 O 4.489724 0.000000 8 C 4.530596 5.201708 0.000000 9 C 5.201716 4.530580 1.454784 0.000000 10 C 5.076869 3.608576 2.439232 1.348209 0.000000 11 C 3.608597 5.076863 1.348209 2.439232 2.840413 12 C 3.574432 4.447541 2.510880 2.928148 2.590702 13 C 4.447557 3.574419 2.928147 2.510880 1.510153 14 H 4.496506 2.827599 3.514205 2.896372 2.883725 15 H 2.827599 4.496507 2.896383 3.514207 4.006109 16 H 3.439410 5.857231 2.117589 3.430383 3.924909 17 H 5.037756 6.047249 1.087809 2.193007 3.399522 18 H 6.047252 5.037738 2.193007 1.087809 2.115942 19 H 5.857232 3.439382 3.430383 2.117589 1.088319 20 H 4.251501 2.740702 3.791890 3.309910 2.149388 21 H 5.395591 4.346370 3.603161 3.109793 2.105036 22 H 2.740707 4.251480 3.309907 3.791884 3.361986 23 H 4.346376 5.395572 3.109800 3.603172 3.301168 11 12 13 14 15 11 C 0.000000 12 C 1.510153 0.000000 13 C 2.590702 1.560046 0.000000 14 H 4.006108 4.277127 3.747882 0.000000 15 H 2.883735 3.747883 4.277133 2.722494 0.000000 16 H 1.088319 2.221377 3.569994 4.759214 3.003337 17 H 2.115941 3.497627 4.015184 3.984921 3.015625 18 H 3.399522 4.015185 3.497627 3.015610 3.984920 19 H 3.924909 3.569994 2.221378 3.003323 4.759211 20 H 3.361993 2.206740 1.095047 3.706027 4.487798 21 H 3.301160 2.181744 1.099270 4.714232 5.331234 22 H 2.149388 1.095047 2.206741 4.487781 3.706016 23 H 2.105037 1.099270 2.181744 5.331230 4.714233 16 17 18 19 20 16 H 0.000000 17 H 2.445348 0.000000 18 H 4.296283 2.492434 0.000000 19 H 5.006480 4.296284 2.445348 0.000000 20 H 4.249930 4.860553 4.214332 2.506450 0.000000 21 H 4.233637 4.660867 4.006173 2.554592 1.731176 22 H 2.506454 4.214329 4.860546 4.249922 2.352864 23 H 2.554588 4.006179 4.660879 4.233645 2.890241 21 22 23 21 H 0.000000 22 H 2.890249 0.000000 23 H 2.276607 1.731175 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): 1.1397097 0.7934412 0.6313789 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 797.0142491657 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.59D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000225 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.698950702 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= 2.25D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-01 1.35D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-03 8.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-05 6.45D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.21D-08 2.41D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-11 5.32D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.58D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005044584 0.000076346 -0.004064174 2 6 0.005044604 -0.000076400 -0.004064190 3 6 0.001820178 0.000005367 -0.001218752 4 8 0.000755902 0.000000005 -0.000453830 5 6 0.001820177 -0.000005376 -0.001218767 6 8 -0.000306184 -0.000012390 0.000610199 7 8 -0.000306126 0.000012418 0.000610126 8 6 -0.000209914 0.000193587 0.000334709 9 6 -0.000209952 -0.000193565 0.000334744 10 6 -0.004288412 -0.000488079 0.002725311 11 6 -0.004288346 0.000488086 0.002725275 12 6 -0.002136452 0.000016109 0.001585801 13 6 -0.002136440 -0.000016105 0.001585822 14 1 0.000359990 0.000002837 -0.000287892 15 1 0.000359997 -0.000002841 -0.000287897 16 1 -0.000579990 0.000036787 0.000370378 17 1 0.000009215 0.000013779 0.000008709 18 1 0.000009208 -0.000013778 0.000008715 19 1 -0.000580003 -0.000036786 0.000370383 20 1 -0.000137437 0.000035091 -0.000092572 21 1 0.000046424 -0.000013325 0.000255240 22 1 -0.000137442 -0.000035090 -0.000092571 23 1 0.000046420 0.000013323 0.000255233 ------------------------------------------------------------------- Cartesian Forces: Max 0.005044604 RMS 0.001539219 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 = 0.000000028 at pt 16 Maximum DWI gradient std dev = 0.003571292 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 4.18369 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599758 -0.671368 -1.318630 2 6 0 0.599766 0.671372 -1.318628 3 6 0 1.491478 1.133025 -0.229641 4 8 0 1.986114 -0.000009 0.422888 5 6 0 1.491462 -1.133035 -0.229642 6 8 0 1.797692 2.244897 0.103671 7 8 0 1.797659 -2.244912 0.103669 8 6 0 -2.397959 0.727971 -0.684641 9 6 0 -2.397960 -0.727951 -0.684647 10 6 0 -1.725241 -1.421626 0.254535 11 6 0 -1.725236 1.421638 0.254544 12 6 0 -1.157592 0.779999 1.498296 13 6 0 -1.157602 -0.779997 1.498294 14 1 0 0.124968 -1.361295 -1.998901 15 1 0 0.124983 1.361306 -1.998896 16 1 0 -1.651976 2.505585 0.189868 17 1 0 -2.865211 1.246754 -1.518828 18 1 0 -2.865211 -1.246726 -1.518839 19 1 0 -1.651983 -2.505573 0.189851 20 1 0 -0.156653 -1.175367 1.701460 21 1 0 -1.764516 -1.139161 2.341548 22 1 0 -0.156636 1.175356 1.701453 23 1 0 -1.764492 1.139167 2.341558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342740 0.000000 3 C 2.288427 1.481272 0.000000 4 O 2.324993 2.324993 1.397936 0.000000 5 C 1.481272 2.288427 2.266060 1.397936 0.000000 6 O 3.458698 2.435969 1.200468 2.275304 3.408123 7 O 2.435969 3.458698 3.408123 2.275304 1.200468 8 C 3.368442 3.064555 3.936853 4.580030 4.335662 9 C 3.064547 3.368441 4.335665 4.580027 3.936843 10 C 2.905745 3.501591 4.136175 3.977876 3.265715 11 C 3.501592 2.905753 3.265728 3.977881 4.136174 12 C 3.623509 3.321923 3.182446 3.412888 3.696344 13 C 3.321924 3.623516 3.696354 3.412892 3.182443 14 H 1.078977 2.195436 3.349516 3.343954 2.247151 15 H 2.195436 1.078977 2.247151 3.343954 3.349517 16 H 4.175992 3.272650 3.455606 4.423573 4.826671 17 H 3.965511 3.518126 4.544851 5.372154 5.128937 18 H 3.518115 3.965507 5.128936 5.372147 4.544839 19 H 3.272638 4.175987 4.826667 4.423563 3.455588 20 H 3.153905 3.619882 3.431349 2.758199 2.539140 21 H 4.382411 4.718553 4.730257 4.364190 4.148789 22 H 3.619865 3.153891 2.539132 2.758186 3.431330 23 H 4.718548 4.382409 4.148788 4.364180 4.730245 6 7 8 9 10 6 O 0.000000 7 O 4.489810 0.000000 8 C 4.530561 5.202180 0.000000 9 C 5.202189 4.530545 1.455922 0.000000 10 C 5.086965 3.620965 2.440362 1.347516 0.000000 11 C 3.620986 5.086958 1.347516 2.440363 2.843264 12 C 3.581146 4.452930 2.511261 2.928765 2.591587 13 C 4.452945 3.581134 2.928764 2.511261 1.510245 14 H 4.497047 2.828335 3.529514 2.914371 2.916314 15 H 2.828335 4.497048 2.914381 3.529517 4.030632 16 H 3.460577 5.871511 2.116877 3.431767 3.928427 17 H 5.037009 6.047031 1.087809 2.194001 3.400676 18 H 6.047035 5.036991 2.194001 1.087809 2.115414 19 H 5.871512 3.460550 3.431767 2.116878 1.088344 20 H 4.250953 2.741568 3.786770 3.304111 2.148187 21 H 5.399006 4.349699 3.611821 3.119006 2.106408 22 H 2.741573 4.250931 3.304107 3.786764 3.361311 23 H 4.349704 5.398987 3.119013 3.611831 3.303766 11 12 13 14 15 11 C 0.000000 12 C 1.510245 0.000000 13 C 2.591586 1.559996 0.000000 14 H 4.030631 4.296567 3.770049 0.000000 15 H 2.916324 3.770050 4.296574 2.722601 0.000000 16 H 1.088344 2.221272 3.570915 4.785499 3.042639 17 H 2.115414 3.498123 4.015803 3.996693 3.030652 18 H 3.400676 4.015804 3.498122 3.030637 3.996692 19 H 3.928427 3.570915 2.221272 3.042625 4.785497 20 H 3.361317 2.206040 1.095214 3.715717 4.495183 21 H 3.303758 2.182339 1.099281 4.739092 5.353690 22 H 2.148186 1.095214 2.206040 4.495166 3.715706 23 H 2.106408 1.099281 2.182339 5.353686 4.739093 16 17 18 19 20 16 H 0.000000 17 H 2.444635 0.000000 18 H 4.297844 2.493479 0.000000 19 H 5.011159 4.297844 2.444635 0.000000 20 H 4.250919 4.855225 4.208528 2.508072 0.000000 21 H 4.233977 4.669756 4.015680 2.551381 1.730967 22 H 2.508075 4.208525 4.855218 4.250911 2.350723 23 H 2.551377 4.015686 4.669768 4.233986 2.889973 21 22 23 21 H 0.000000 22 H 2.889981 0.000000 23 H 2.278329 1.730967 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): 1.1361762 0.7883668 0.6290340 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 795.7395270920 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= -0.000230 0.000000 0.000206 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.699988485 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-01 1.34D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.72D-03 8.17D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-05 6.97D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-08 2.47D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.44D-11 5.35D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.66D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004674937 0.000055667 -0.003717996 2 6 0.004674958 -0.000055717 -0.003718013 3 6 0.001697413 0.000012727 -0.001146270 4 8 0.000749910 0.000000004 -0.000498206 5 6 0.001697411 -0.000012735 -0.001146281 6 8 -0.000264407 -0.000024349 0.000516305 7 8 -0.000264352 0.000024374 0.000516238 8 6 -0.000220656 0.000160545 0.000358276 9 6 -0.000220688 -0.000160526 0.000358305 10 6 -0.003857024 -0.000385167 0.002466859 11 6 -0.003856969 0.000385174 0.002466827 12 6 -0.002120081 0.000014496 0.001542920 13 6 -0.002120079 -0.000014491 0.001542939 14 1 0.000354574 0.000002674 -0.000281234 15 1 0.000354579 -0.000002678 -0.000281238 16 1 -0.000517423 0.000025158 0.000330735 17 1 0.000008363 0.000011120 0.000011172 18 1 0.000008357 -0.000011119 0.000011177 19 1 -0.000517433 -0.000025157 0.000330739 20 1 -0.000143702 0.000031186 -0.000061176 21 1 0.000013009 -0.000012783 0.000229551 22 1 -0.000143705 -0.000031185 -0.000061177 23 1 0.000013008 0.000012782 0.000229546 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674958 RMS 0.001419014 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.003480313 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 4.46261 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615891 -0.671044 -1.331455 2 6 0 0.615899 0.671048 -1.331453 3 6 0 1.497326 1.132967 -0.233625 4 8 0 1.988132 -0.000009 0.421540 5 6 0 1.497310 -1.132977 -0.233627 6 8 0 1.797067 2.244917 0.104967 7 8 0 1.797035 -2.244932 0.104965 8 6 0 -2.398814 0.728475 -0.683402 9 6 0 -2.398815 -0.728454 -0.683408 10 6 0 -1.738329 -1.422848 0.263026 11 6 0 -1.738323 1.422860 0.263036 12 6 0 -1.165154 0.779978 1.503693 13 6 0 -1.165164 -0.779977 1.503691 14 1 0 0.139668 -1.361307 -2.010642 15 1 0 0.139683 1.361319 -2.010638 16 1 0 -1.672687 2.507590 0.203170 17 1 0 -2.864811 1.247214 -1.518317 18 1 0 -2.864811 -1.247186 -1.518328 19 1 0 -1.672695 -2.507578 0.203153 20 1 0 -0.162178 -1.174334 1.699585 21 1 0 -1.765167 -1.140005 2.351517 22 1 0 -0.162162 1.174322 1.699578 23 1 0 -1.765143 1.140012 2.351527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342092 0.000000 3 C 2.288365 1.481725 0.000000 4 O 2.325151 2.325151 1.397772 0.000000 5 C 1.481725 2.288365 2.265944 1.397772 0.000000 6 O 3.458513 2.436293 1.200384 2.275174 3.408030 7 O 2.436294 3.458514 3.408030 2.275174 1.200384 8 C 3.386307 3.084115 3.942818 4.582236 4.341323 9 C 3.084107 3.386307 4.341326 4.582232 3.942808 10 C 2.941077 3.531169 4.153109 3.992006 3.286343 11 C 3.531170 2.941085 3.286356 3.992011 4.153108 12 C 3.649062 3.349936 3.198699 3.423836 3.710309 13 C 3.349937 3.649069 3.710320 3.423840 3.198696 14 H 1.079142 2.195122 3.349989 3.344467 2.247913 15 H 2.195122 1.079142 2.247913 3.344468 3.349989 16 H 4.206706 3.311432 3.482723 4.442672 4.846999 17 H 3.978683 3.533019 4.548815 5.373050 5.132625 18 H 3.533009 3.978679 5.132624 5.373044 4.548803 19 H 3.311420 4.206701 4.846996 4.442662 3.482705 20 H 3.169527 3.632910 3.437279 2.763381 2.548121 21 H 4.410629 4.744856 4.742702 4.371688 4.162544 22 H 3.632892 3.169513 2.548113 2.763367 3.437260 23 H 4.744850 4.410627 4.162543 4.371678 4.742689 6 7 8 9 10 6 O 0.000000 7 O 4.489848 0.000000 8 C 4.530623 5.202674 0.000000 9 C 5.202682 4.530607 1.456929 0.000000 10 C 5.096716 3.633126 2.441344 1.346909 0.000000 11 C 3.633146 5.096709 1.346909 2.441344 2.845709 12 C 3.588487 4.458821 2.511564 2.929283 2.592340 13 C 4.458837 3.588475 2.929282 2.511564 1.510315 14 H 4.497513 2.829037 3.545793 2.933590 2.949615 15 H 2.829037 4.497514 2.933601 3.545795 4.055621 16 H 3.481068 5.885157 2.116252 3.432967 3.931442 17 H 5.036226 6.046729 1.087808 2.194878 3.401673 18 H 6.046733 5.036208 2.194878 1.087808 2.114958 19 H 5.885159 3.481041 3.432967 2.116252 1.088361 20 H 4.251203 2.743631 3.781778 3.298486 2.147024 21 H 5.403165 4.353980 3.619870 3.127564 2.107727 22 H 2.743635 4.251181 3.298483 3.781772 3.360547 23 H 4.353985 5.403147 3.127570 3.619880 3.306177 11 12 13 14 15 11 C 0.000000 12 C 1.510315 0.000000 13 C 2.592340 1.559955 0.000000 14 H 4.055620 4.317200 3.793557 0.000000 15 H 2.949625 3.793558 4.317207 2.722626 0.000000 16 H 1.088361 2.221169 3.571698 4.811856 3.082137 17 H 2.114957 3.498527 4.016321 4.009197 3.046701 18 H 3.401673 4.016322 3.498526 3.046686 4.009196 19 H 3.931442 3.571698 2.221169 3.082123 4.811854 20 H 3.360554 2.205373 1.095387 3.727178 4.504043 21 H 3.306169 2.182924 1.099287 4.765061 5.377125 22 H 2.147023 1.095387 2.205373 4.504026 3.727167 23 H 2.107728 1.099287 2.182924 5.377120 4.765062 16 17 18 19 20 16 H 0.000000 17 H 2.444018 0.000000 18 H 4.299193 2.494400 0.000000 19 H 5.015167 4.299193 2.444019 0.000000 20 H 4.251759 4.850053 4.202916 2.509683 0.000000 21 H 4.234252 4.677996 4.024476 2.548386 1.730828 22 H 2.509686 4.202913 4.850045 4.251751 2.348656 23 H 2.548382 4.024482 4.678008 4.234261 2.889761 21 22 23 21 H 0.000000 22 H 2.889769 0.000000 23 H 2.280017 1.730827 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): 1.1327121 0.7832442 0.6266515 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 794.4639156101 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= -0.000235 0.000000 0.000205 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.700943969 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.34D-01 1.33D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-03 8.22D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-05 7.11D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.31D-08 2.52D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.49D-11 5.48D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.71D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004323181 0.000040133 -0.003393361 2 6 0.004323200 -0.000040179 -0.003393377 3 6 0.001576332 0.000017812 -0.001072553 4 8 0.000727880 0.000000003 -0.000517565 5 6 0.001576330 -0.000017820 -0.001072562 6 8 -0.000225306 -0.000033234 0.000422092 7 8 -0.000225254 0.000033254 0.000422031 8 6 -0.000226294 0.000133474 0.000375459 9 6 -0.000226319 -0.000133459 0.000375483 10 6 -0.003455094 -0.000300850 0.002224092 11 6 -0.003455047 0.000300858 0.002224065 12 6 -0.002088135 0.000013199 0.001494612 13 6 -0.002088141 -0.000013191 0.001494631 14 1 0.000345396 0.000002627 -0.000270860 15 1 0.000345401 -0.000002631 -0.000270864 16 1 -0.000458720 0.000016554 0.000293418 17 1 0.000009014 0.000008859 0.000012458 18 1 0.000009009 -0.000008859 0.000012462 19 1 -0.000458728 -0.000016553 0.000293422 20 1 -0.000147503 0.000027170 -0.000032772 21 1 -0.000016849 -0.000011843 0.000206234 22 1 -0.000147505 -0.000027170 -0.000032774 23 1 -0.000016848 0.000011843 0.000206230 ------------------------------------------------------------------- Cartesian Forces: Max 0.004323200 RMS 0.001305575 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 = 0.000000065 at pt 69 Maximum DWI gradient std dev = 0.003374885 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 4.74152 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632104 -0.670764 -1.344187 2 6 0 0.632112 0.670768 -1.344185 3 6 0 1.503225 1.132919 -0.237672 4 8 0 1.990242 -0.000009 0.420049 5 6 0 1.503209 -1.132929 -0.237674 6 8 0 1.796499 2.244917 0.106104 7 8 0 1.796467 -2.244931 0.106101 8 6 0 -2.399755 0.728921 -0.682003 9 6 0 -2.399757 -0.728901 -0.682009 10 6 0 -1.751054 -1.423890 0.271356 11 6 0 -1.751049 1.423902 0.271366 12 6 0 -1.173234 0.779963 1.509379 13 6 0 -1.173244 -0.779962 1.509377 14 1 0 0.155189 -1.361291 -2.022877 15 1 0 0.155204 1.361303 -2.022872 16 1 0 -1.692602 2.509293 0.215993 17 1 0 -2.864342 1.247615 -1.517730 18 1 0 -2.864343 -1.247587 -1.517741 19 1 0 -1.692610 -2.509281 0.215976 20 1 0 -0.168432 -1.173349 1.698755 21 1 0 -1.767062 -1.140820 2.361197 22 1 0 -0.168415 1.173337 1.698747 23 1 0 -1.767038 1.140826 2.361207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341532 0.000000 3 C 2.288340 1.482158 0.000000 4 O 2.325292 2.325292 1.397608 0.000000 5 C 1.482158 2.288340 2.265848 1.397608 0.000000 6 O 3.458374 2.436612 1.200304 2.275036 3.407938 7 O 2.436612 3.458374 3.407938 2.275036 1.200304 8 C 3.404376 3.103882 3.948910 4.584532 4.347073 9 C 3.103875 3.404376 4.347076 4.584529 3.948900 10 C 2.976008 3.560484 4.169738 4.005852 3.306660 11 C 3.560485 2.976016 3.306673 4.005857 4.169736 12 C 3.675146 3.378465 3.215617 3.435488 3.724876 13 C 3.378466 3.675152 3.724886 3.435492 3.215614 14 H 1.079303 2.194845 3.350409 3.344906 2.248613 15 H 2.194845 1.079303 2.248613 3.344907 3.350410 16 H 4.236884 3.349422 3.509063 4.461119 4.866704 17 H 3.991921 3.547966 4.552729 5.373876 5.136248 18 H 3.547956 3.991918 5.136247 5.373870 4.552717 19 H 3.349410 4.236879 4.866701 4.461109 3.509046 20 H 3.186368 3.647070 3.444278 2.769781 2.558471 21 H 4.439236 4.771555 4.755921 4.380279 4.177184 22 H 3.647052 3.186355 2.558463 2.769768 3.444259 23 H 4.771549 4.439235 4.177182 4.380269 4.755908 6 7 8 9 10 6 O 0.000000 7 O 4.489848 0.000000 8 C 4.530772 5.203190 0.000000 9 C 5.203198 4.530757 1.457822 0.000000 10 C 5.106132 3.645041 2.442192 1.346376 0.000000 11 C 3.645061 5.106125 1.346376 2.442192 2.847792 12 C 3.596468 4.465232 2.511795 2.929712 2.592981 13 C 4.465248 3.596457 2.929711 2.511795 1.510366 14 H 4.497910 2.829693 3.562958 2.953911 2.983485 15 H 2.829693 4.497910 2.953921 3.562961 4.081005 16 H 3.500828 5.898163 2.115699 3.434002 3.934007 17 H 5.035364 6.046309 1.087807 2.195652 3.402526 18 H 6.046313 5.035346 2.195652 1.087807 2.114560 19 H 5.898165 3.500802 3.434003 2.115700 1.088373 20 H 4.252297 2.746937 3.776962 3.293080 2.145910 21 H 5.408107 4.359273 3.627299 3.135455 2.108986 22 H 2.746941 4.252275 3.293077 3.776955 3.359729 23 H 4.359278 5.408089 3.135462 3.627309 3.308398 11 12 13 14 15 11 C 0.000000 12 C 1.510366 0.000000 13 C 2.592980 1.559925 0.000000 14 H 4.081003 4.338953 3.818310 0.000000 15 H 2.983496 3.818312 4.338960 2.722594 0.000000 16 H 1.088373 2.221074 3.572362 4.838211 3.121664 17 H 2.114560 3.498848 4.016748 4.022329 3.063618 18 H 3.402525 4.016749 3.498848 3.063603 4.022329 19 H 3.934007 3.572362 2.221075 3.121650 4.838210 20 H 3.359736 2.204749 1.095565 3.740400 4.514389 21 H 3.308391 2.183491 1.099289 4.792051 5.401461 22 H 2.145910 1.095565 2.204749 4.514371 3.740389 23 H 2.108986 1.099288 2.183491 5.401457 4.792053 16 17 18 19 20 16 H 0.000000 17 H 2.443481 0.000000 18 H 4.300344 2.495203 0.000000 19 H 5.018574 4.300344 2.443482 0.000000 20 H 4.252473 4.845077 4.197534 2.511268 0.000000 21 H 4.234473 4.685586 4.032565 2.545624 1.730753 22 H 2.511271 4.197531 4.845069 4.252465 2.346686 23 H 2.545620 4.032571 4.685598 4.234482 2.889600 21 22 23 21 H 0.000000 22 H 2.889608 0.000000 23 H 2.281646 1.730752 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): 1.1293162 0.7780836 0.6242339 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.1885774944 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000240 0.000000 0.000205 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.701821845 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D-01 1.32D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.78D-03 8.26D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-05 7.21D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-08 2.58D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.56D-11 5.62D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.77D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003985984 0.000028305 -0.003087945 2 6 0.003986001 -0.000028348 -0.003087959 3 6 0.001458069 0.000021183 -0.000998892 4 8 0.000691347 0.000000003 -0.000516127 5 6 0.001458067 -0.000021191 -0.000998900 6 8 -0.000187937 -0.000039404 0.000330250 7 8 -0.000187889 0.000039421 0.000330196 8 6 -0.000227249 0.000111221 0.000385661 9 6 -0.000227269 -0.000111209 0.000385680 10 6 -0.003080130 -0.000232529 0.001996339 11 6 -0.003080092 0.000232538 0.001996315 12 6 -0.002042354 0.000011880 0.001441976 13 6 -0.002042366 -0.000011869 0.001441993 14 1 0.000333321 0.000002605 -0.000257966 15 1 0.000333325 -0.000002609 -0.000257969 16 1 -0.000404004 0.000010331 0.000258679 17 1 0.000010473 0.000007002 0.000012918 18 1 0.000010470 -0.000007002 0.000012921 19 1 -0.000404011 -0.000010330 0.000258682 20 1 -0.000149020 0.000023628 -0.000007997 21 1 -0.000042860 -0.000010828 0.000185072 22 1 -0.000149020 -0.000023628 -0.000007999 23 1 -0.000042857 0.000010830 0.000185069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003986001 RMS 0.001198113 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.003268932 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 5.02044 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648386 -0.670522 -1.356818 2 6 0 0.648394 0.670525 -1.356816 3 6 0 1.509165 1.132879 -0.241773 4 8 0 1.992408 -0.000009 0.418456 5 6 0 1.509150 -1.132889 -0.241775 6 8 0 1.795995 2.244900 0.107057 7 8 0 1.795964 -2.244914 0.107054 8 6 0 -2.400773 0.729319 -0.680449 9 6 0 -2.400775 -0.729298 -0.680454 10 6 0 -1.763398 -1.424773 0.279511 11 6 0 -1.763392 1.424785 0.279520 12 6 0 -1.181830 0.779954 1.515359 13 6 0 -1.181840 -0.779953 1.515357 14 1 0 0.171460 -1.361256 -2.035538 15 1 0 0.171475 1.361268 -2.035534 16 1 0 -1.711667 2.510729 0.228307 17 1 0 -2.863761 1.247963 -1.517092 18 1 0 -2.863762 -1.247935 -1.517103 19 1 0 -1.711676 -2.510717 0.228290 20 1 0 -0.175403 -1.172407 1.699003 21 1 0 -1.770234 -1.141603 2.370595 22 1 0 -0.175386 1.172395 1.698996 23 1 0 -1.770210 1.141610 2.370604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341047 0.000000 3 C 2.288344 1.482571 0.000000 4 O 2.325420 2.325420 1.397448 0.000000 5 C 1.482571 2.288344 2.265768 1.397448 0.000000 6 O 3.458268 2.436918 1.200227 2.274898 3.407847 7 O 2.436918 3.458268 3.407847 2.274898 1.200227 8 C 3.422631 3.123836 3.955112 4.586889 4.352901 9 C 3.123828 3.422631 4.352904 4.586886 3.955102 10 C 3.010509 3.589509 4.186046 4.019370 3.326635 11 C 3.589510 3.010517 3.326648 4.019375 4.186045 12 C 3.701752 3.407504 3.233191 3.447800 3.740035 13 C 3.407505 3.701759 3.740045 3.447805 3.233187 14 H 1.079461 2.194599 3.350785 3.345285 2.249256 15 H 2.194599 1.079461 2.249256 3.345286 3.350785 16 H 4.266477 3.386570 3.534573 4.478855 4.885754 17 H 4.005178 3.562914 4.556552 5.374585 5.139770 18 H 3.562903 4.005174 5.139769 5.374579 4.556540 19 H 3.386558 4.266473 4.885751 4.478845 3.534556 20 H 3.204459 3.662385 3.452350 2.777359 2.570194 21 H 4.468248 4.798662 4.769926 4.389939 4.192721 22 H 3.662368 3.204445 2.570186 2.777345 3.452331 23 H 4.798656 4.468246 4.192719 4.389929 4.769913 6 7 8 9 10 6 O 0.000000 7 O 4.489814 0.000000 8 C 4.531006 5.203732 0.000000 9 C 5.203740 4.530990 1.458617 0.000000 10 C 5.115224 3.656696 2.442925 1.345908 0.000000 11 C 3.656716 5.115217 1.345908 2.442925 2.849558 12 C 3.605111 4.472181 2.511963 2.930062 2.593523 13 C 4.472197 3.605099 2.930061 2.511962 1.510403 14 H 4.498243 2.830294 3.580943 2.975233 3.017807 15 H 2.830294 4.498243 2.975244 3.580946 4.106725 16 H 3.519811 5.910526 2.115213 3.434894 3.936175 17 H 5.034389 6.045749 1.087806 2.196334 3.403248 18 H 6.045753 5.034372 2.196334 1.087806 2.114212 19 H 5.910528 3.519784 3.434894 2.115213 1.088381 20 H 4.254255 2.751519 3.772350 3.287924 2.144849 21 H 5.413871 4.365624 3.634115 3.142686 2.110181 22 H 2.751523 4.254233 3.287920 3.772343 3.358869 23 H 4.365629 5.413852 3.142692 3.634125 3.310444 11 12 13 14 15 11 C 0.000000 12 C 1.510403 0.000000 13 C 2.593523 1.559907 0.000000 14 H 4.106723 4.361771 3.844241 0.000000 15 H 3.017817 3.844242 4.361779 2.722524 0.000000 16 H 1.088381 2.220993 3.572926 4.864508 3.161086 17 H 2.114212 3.499097 4.017094 4.036010 3.081279 18 H 3.403248 4.017095 3.499097 3.081264 4.036010 19 H 3.936175 3.572926 2.220993 3.161072 4.864506 20 H 3.358875 2.204163 1.095747 3.755366 4.526212 21 H 3.310436 2.184040 1.099286 4.820003 5.426653 22 H 2.144848 1.095747 2.204163 4.526194 3.755356 23 H 2.110182 1.099286 2.184040 5.426648 4.820005 16 17 18 19 20 16 H 0.000000 17 H 2.443014 0.000000 18 H 4.301317 2.495898 0.000000 19 H 5.021446 4.301318 2.443014 0.000000 20 H 4.253063 4.840323 4.192412 2.512809 0.000000 21 H 4.234662 4.692541 4.039963 2.543103 1.730743 22 H 2.512812 4.192409 4.840315 4.253055 2.344802 23 H 2.543099 4.039969 4.692552 4.234670 2.889486 21 22 23 21 H 0.000000 22 H 2.889494 0.000000 23 H 2.283213 1.730742 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): 1.1259865 0.7728945 0.6217833 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 791.9144919158 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.01D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000245 0.000000 0.000207 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.702626157 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-01 1.30D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D-03 8.29D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-05 7.30D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.44D-08 2.64D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.64D-11 5.78D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-14 1.96D-08. 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 0.003659571 0.000019116 -0.002798908 2 6 0.003659585 -0.000019154 -0.002798920 3 6 0.001342064 0.000023400 -0.000925631 4 8 0.000642340 0.000000002 -0.000498863 5 6 0.001342063 -0.000023408 -0.000925637 6 8 -0.000151313 -0.000043348 0.000242552 7 8 -0.000151269 0.000043362 0.000242505 8 6 -0.000223915 0.000092823 0.000389228 9 6 -0.000223929 -0.000092813 0.000389243 10 6 -0.002729558 -0.000177684 0.001782871 11 6 -0.002729527 0.000177693 0.001782851 12 6 -0.001983189 0.000010297 0.001384842 13 6 -0.001983204 -0.000010285 0.001384858 14 1 0.000318874 0.000002561 -0.000243410 15 1 0.000318878 -0.000002564 -0.000243413 16 1 -0.000352943 0.000005961 0.000226486 17 1 0.000012386 0.000005503 0.000012814 18 1 0.000012384 -0.000005503 0.000012816 19 1 -0.000352948 -0.000005960 0.000226488 20 1 -0.000148379 0.000020854 0.000012856 21 1 -0.000064797 -0.000009917 0.000165761 22 1 -0.000148379 -0.000020855 0.000012853 23 1 -0.000064794 0.000009919 0.000165758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659585 RMS 0.001095617 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 = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003176992 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 5.29936 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664721 -0.670310 -1.369340 2 6 0 0.664729 0.670314 -1.369338 3 6 0 1.515136 1.132844 -0.245923 4 8 0 1.994591 -0.000009 0.416795 5 6 0 1.515121 -1.132854 -0.245925 6 8 0 1.795571 2.244869 0.107804 7 8 0 1.795539 -2.244884 0.107801 8 6 0 -2.401858 0.729674 -0.678743 9 6 0 -2.401860 -0.729653 -0.678749 10 6 0 -1.775338 -1.425518 0.287482 11 6 0 -1.775333 1.425529 0.287491 12 6 0 -1.190941 0.779950 1.521636 13 6 0 -1.190951 -0.779949 1.521634 14 1 0 0.188425 -1.361210 -2.048576 15 1 0 0.188441 1.361221 -2.048572 16 1 0 -1.729828 2.511932 0.240090 17 1 0 -2.863026 1.248262 -1.516425 18 1 0 -2.863027 -1.248234 -1.516436 19 1 0 -1.729836 -2.511919 0.240072 20 1 0 -0.183071 -1.171490 1.700341 21 1 0 -1.774695 -1.142362 2.379724 22 1 0 -0.183054 1.171478 1.700334 23 1 0 -1.774671 1.142369 2.379734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340624 0.000000 3 C 2.288370 1.482966 0.000000 4 O 2.325540 2.325540 1.397294 0.000000 5 C 1.482966 2.288370 2.265699 1.397293 0.000000 6 O 3.458186 2.437207 1.200153 2.274766 3.407755 7 O 2.437207 3.458186 3.407755 2.274766 1.200153 8 C 3.441044 3.143947 3.961404 4.589271 4.358792 9 C 3.143939 3.441045 4.358795 4.589268 3.961395 10 C 3.044550 3.618216 4.202019 4.032513 3.346236 11 C 3.618217 3.044558 3.346249 4.032518 4.202017 12 C 3.728871 3.437043 3.251408 3.460726 3.755778 13 C 3.437044 3.728878 3.755788 3.460730 3.251405 14 H 1.079612 2.194383 3.351123 3.345618 2.249849 15 H 2.194383 1.079612 2.249849 3.345618 3.351123 16 H 4.295438 3.422823 3.559196 4.495816 4.904117 17 H 4.018402 3.577809 4.560241 5.375125 5.143157 18 H 3.577798 4.018398 5.143156 5.375119 4.560229 19 H 3.422811 4.295434 4.904115 4.495807 3.559179 20 H 3.223798 3.678850 3.461475 2.786049 2.583274 21 H 4.497673 4.826184 4.784723 4.400634 4.209158 22 H 3.678832 3.223785 2.583265 2.786035 3.461455 23 H 4.826177 4.497671 4.209156 4.400624 4.784710 6 7 8 9 10 6 O 0.000000 7 O 4.489753 0.000000 8 C 4.531323 5.204305 0.000000 9 C 5.204313 4.531307 1.459327 0.000000 10 C 5.124004 3.668080 2.443557 1.345495 0.000000 11 C 3.668100 5.123997 1.345495 2.443557 2.851047 12 C 3.614438 4.479689 2.512075 2.930345 2.593983 13 C 4.479704 3.614427 2.930345 2.512074 1.510431 14 H 4.498522 2.830841 3.599695 2.997476 3.052486 15 H 2.830841 4.498522 2.997487 3.599698 4.132734 16 H 3.537973 5.922246 2.114786 3.435661 3.937997 17 H 5.033277 6.045032 1.087805 2.196936 3.403857 18 H 6.045036 5.033259 2.196935 1.087805 2.113910 19 H 5.922248 3.537947 3.435661 2.114786 1.088387 20 H 4.257077 2.757400 3.767955 3.283035 2.143833 21 H 5.420494 4.373072 3.640340 3.149273 2.111316 22 H 2.757404 4.257055 3.283031 3.767948 3.357962 23 H 4.373076 5.420475 3.149279 3.640350 3.312334 11 12 13 14 15 11 C 0.000000 12 C 1.510431 0.000000 13 C 2.593983 1.559899 0.000000 14 H 4.132731 4.385617 3.871298 0.000000 15 H 3.052496 3.871299 4.385624 2.722431 0.000000 16 H 1.088387 2.220928 3.573405 4.890696 3.200291 17 H 2.113910 3.499286 4.017373 4.050171 3.099579 18 H 3.403857 4.017373 3.499286 3.099564 4.050170 19 H 3.937997 3.573405 2.220928 3.200276 4.890695 20 H 3.357968 2.203600 1.095930 3.772053 4.539493 21 H 3.312326 2.184575 1.099281 4.848874 5.452672 22 H 2.143833 1.095930 2.203601 4.539475 3.772043 23 H 2.111317 1.099281 2.184575 5.452667 4.848876 16 17 18 19 20 16 H 0.000000 17 H 2.442610 0.000000 18 H 4.302135 2.496496 0.000000 19 H 5.023851 4.302136 2.442610 0.000000 20 H 4.253514 4.835798 4.187566 2.514283 0.000000 21 H 4.234845 4.698886 4.046695 2.540829 1.730802 22 H 2.514286 4.187563 4.835790 4.253506 2.342968 23 H 2.540825 4.046700 4.698897 4.234853 2.889412 21 22 23 21 H 0.000000 22 H 2.889420 0.000000 23 H 2.284730 1.730802 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): 1.1227213 0.7676864 0.6193022 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 790.6427013758 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.11D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000250 0.000000 0.000209 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.703360328 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.40D-01 1.28D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-03 8.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-05 7.40D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.52D-08 2.70D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.74D-11 5.96D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.99D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003342208 0.000012057 -0.002524514 2 6 0.003342221 -0.000012093 -0.002524525 3 6 0.001227343 0.000024868 -0.000852987 4 8 0.000583012 0.000000002 -0.000470326 5 6 0.001227343 -0.000024875 -0.000852993 6 8 -0.000114800 -0.000045444 0.000160214 7 8 -0.000114759 0.000045455 0.000160174 8 6 -0.000216386 0.000077515 0.000386901 9 6 -0.000216395 -0.000077507 0.000386912 10 6 -0.002403277 -0.000134136 0.001583843 11 6 -0.002403252 0.000134145 0.001583827 12 6 -0.001910150 0.000008484 0.001322380 13 6 -0.001910167 -0.000008471 0.001322395 14 1 0.000302419 0.000002521 -0.000227657 15 1 0.000302422 -0.000002524 -0.000227660 16 1 -0.000305407 0.000003016 0.000196826 17 1 0.000014541 0.000004283 0.000012387 18 1 0.000014540 -0.000004283 0.000012388 19 1 -0.000305411 -0.000003015 0.000196828 20 1 -0.000145626 0.000018784 0.000029748 21 1 -0.000082399 -0.000009167 0.000148048 22 1 -0.000145625 -0.000018784 0.000029745 23 1 -0.000082396 0.000009170 0.000148046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003342221 RMS 0.000997518 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 = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.003110234 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 5.57827 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681087 -0.670125 -1.381746 2 6 0 0.681095 0.670128 -1.381744 3 6 0 1.521123 1.132815 -0.250117 4 8 0 1.996747 -0.000009 0.415098 5 6 0 1.521108 -1.132825 -0.250119 6 8 0 1.795242 2.244828 0.108321 7 8 0 1.795211 -2.244843 0.108319 8 6 0 -2.402998 0.729993 -0.676891 9 6 0 -2.403000 -0.729972 -0.676897 10 6 0 -1.786866 -1.426144 0.295268 11 6 0 -1.786861 1.426156 0.295277 12 6 0 -1.200555 0.779949 1.528213 13 6 0 -1.200565 -0.779947 1.528211 14 1 0 0.206030 -1.361155 -2.061949 15 1 0 0.206046 1.361166 -2.061945 16 1 0 -1.747038 2.512932 0.251331 17 1 0 -2.862100 1.248518 -1.515746 18 1 0 -2.862101 -1.248490 -1.515756 19 1 0 -1.747047 -2.512920 0.251314 20 1 0 -0.191405 -1.170577 1.702753 21 1 0 -1.780428 -1.143104 2.388605 22 1 0 -0.191388 1.170565 1.702746 23 1 0 -1.780404 1.143111 2.388614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340254 0.000000 3 C 2.288414 1.483343 0.000000 4 O 2.325654 2.325654 1.397147 0.000000 5 C 1.483343 2.288414 2.265641 1.397147 0.000000 6 O 3.458121 2.437478 1.200080 2.274645 3.407664 7 O 2.437478 3.458121 3.407664 2.274645 1.200080 8 C 3.459586 3.164180 3.967761 4.591634 4.364726 9 C 3.164173 3.459586 4.364729 4.591631 3.967751 10 C 3.078106 3.646582 4.217643 4.045238 3.365438 11 C 3.646583 3.078114 3.365451 4.045243 4.217641 12 C 3.756482 3.467062 3.270245 3.474205 3.772084 13 C 3.467063 3.756489 3.772095 3.474210 3.270242 14 H 1.079758 2.194192 3.351431 3.345915 2.250398 15 H 2.194192 1.079758 2.250398 3.345915 3.351431 16 H 4.323724 3.458134 3.582883 4.511942 4.921766 17 H 4.031542 3.592593 4.563754 5.375442 5.146370 18 H 3.592583 4.031538 5.146369 5.375436 4.563742 19 H 3.458122 4.323719 4.921763 4.511933 3.582866 20 H 3.244354 3.696428 3.471609 2.795764 2.597659 21 H 4.527506 4.854116 4.800302 4.412307 4.226477 22 H 3.696410 3.244340 2.597651 2.795750 3.471589 23 H 4.854109 4.527504 4.226474 4.412296 4.800289 6 7 8 9 10 6 O 0.000000 7 O 4.489671 0.000000 8 C 4.531723 5.204917 0.000000 9 C 5.204925 4.531708 1.459965 0.000000 10 C 5.132494 3.679198 2.444103 1.345132 0.000000 11 C 3.679217 5.132487 1.345132 2.444103 2.852300 12 C 3.624468 4.487770 2.512141 2.930571 2.594371 13 C 4.487785 3.624457 2.930570 2.512140 1.510453 14 H 4.498754 2.831335 3.619159 3.020563 3.087447 15 H 2.831335 4.498754 3.020574 3.619163 4.158996 16 H 3.555290 5.933330 2.114415 3.436323 3.939523 17 H 5.032005 6.044146 1.087805 2.197468 3.404368 18 H 6.044150 5.031987 2.197468 1.087805 2.113646 19 H 5.933332 3.555264 3.436323 2.114415 1.088393 20 H 4.260748 2.764582 3.763777 3.278417 2.142855 21 H 5.428001 4.381635 3.646005 3.155245 2.112395 22 H 2.764585 4.260726 3.278413 3.763770 3.356999 23 H 4.381639 5.427983 3.155252 3.646015 3.314093 11 12 13 14 15 11 C 0.000000 12 C 1.510453 0.000000 13 C 2.594371 1.559896 0.000000 14 H 4.158994 4.410450 3.899431 0.000000 15 H 3.087458 3.899432 4.410458 2.722321 0.000000 16 H 1.088393 2.220879 3.573809 4.916735 3.239189 17 H 2.113646 3.499425 4.017592 4.064746 3.118420 18 H 3.404367 4.017593 3.499425 3.118405 4.064745 19 H 3.939523 3.573809 2.220879 3.239175 4.916734 20 H 3.357006 2.203043 1.096111 3.790416 4.554189 21 H 3.314085 2.185100 1.099273 4.878626 5.479493 22 H 2.142855 1.096111 2.203043 4.554171 3.790406 23 H 2.112396 1.099273 2.185099 5.479487 4.878627 16 17 18 19 20 16 H 0.000000 17 H 2.442266 0.000000 18 H 4.302820 2.497008 0.000000 19 H 5.025852 4.302820 2.442267 0.000000 20 H 4.253805 4.831498 4.183001 2.515668 0.000000 21 H 4.235051 4.704660 4.052797 2.538804 1.730937 22 H 2.515671 4.182997 4.831490 4.253797 2.341142 23 H 2.538800 4.052802 4.704672 4.235059 2.889372 21 22 23 21 H 0.000000 22 H 2.889380 0.000000 23 H 2.286215 1.730936 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): 1.1195198 0.7624689 0.6167935 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 789.3745656338 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000252 0.000000 0.000212 Rot= 1.000000 0.000000 0.000062 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.704027613 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-01 1.25D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-03 8.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-05 7.51D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-08 2.76D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-11 6.16D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.12D-14 2.02D-08. 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 0.003035543 0.000006894 -0.002265258 2 6 0.003035555 -0.000006926 -0.002265269 3 6 0.001113845 0.000025690 -0.000781436 4 8 0.000515568 0.000000001 -0.000433969 5 6 0.001113846 -0.000025696 -0.000781440 6 8 -0.000078369 -0.000045873 0.000084297 7 8 -0.000078332 0.000045882 0.000084263 8 6 -0.000204569 0.000064748 0.000379255 9 6 -0.000204574 -0.000064741 0.000379263 10 6 -0.002104599 -0.000100057 0.001401089 11 6 -0.002104581 0.000100067 0.001401076 12 6 -0.001822883 0.000006682 0.001253809 13 6 -0.001822901 -0.000006670 0.001253823 14 1 0.000284464 0.000002566 -0.000211021 15 1 0.000284467 -0.000002569 -0.000211023 16 1 -0.000261797 0.000001141 0.000169866 17 1 0.000016774 0.000003259 0.000011833 18 1 0.000016774 -0.000003258 0.000011835 19 1 -0.000261800 -0.000001140 0.000169868 20 1 -0.000140854 0.000017096 0.000042751 21 1 -0.000095364 -0.000008550 0.000131821 22 1 -0.000140853 -0.000017097 0.000042749 23 1 -0.000095360 0.000008552 0.000131819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035555 RMS 0.000904088 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 = 0.000000047 at pt 15 Maximum DWI gradient std dev = 0.003074176 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 5.85719 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697464 -0.669962 -1.394028 2 6 0 0.697472 0.669965 -1.394026 3 6 0 1.527105 1.132791 -0.254347 4 8 0 1.998829 -0.000009 0.413395 5 6 0 1.527089 -1.132802 -0.254349 6 8 0 1.795031 2.244780 0.108585 7 8 0 1.795000 -2.244795 0.108582 8 6 0 -2.404176 0.730280 -0.674898 9 6 0 -2.404178 -0.730259 -0.674903 10 6 0 -1.797990 -1.426672 0.302880 11 6 0 -1.797984 1.426684 0.302889 12 6 0 -1.210644 0.779950 1.535080 13 6 0 -1.210654 -0.779948 1.535078 14 1 0 0.224223 -1.361094 -2.075614 15 1 0 0.224239 1.361105 -2.075610 16 1 0 -1.763290 2.513762 0.262040 17 1 0 -2.860950 1.248736 -1.515066 18 1 0 -2.860951 -1.248708 -1.515077 19 1 0 -1.763299 -2.513749 0.262023 20 1 0 -0.200355 -1.169655 1.706185 21 1 0 -1.787370 -1.143836 2.397263 22 1 0 -0.200338 1.169643 1.706177 23 1 0 -1.787345 1.143843 2.397272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339927 0.000000 3 C 2.288471 1.483701 0.000000 4 O 2.325761 2.325761 1.397011 0.000000 5 C 1.483701 2.288471 2.265593 1.397011 0.000000 6 O 3.458067 2.437729 1.200010 2.274538 3.407576 7 O 2.437729 3.458067 3.407576 2.274538 1.200010 8 C 3.478218 3.184495 3.974148 4.593926 4.370673 9 C 3.184487 3.478218 4.370676 4.593923 3.974138 10 C 3.111173 3.674603 4.232920 4.057514 3.384230 11 C 3.674604 3.111181 3.384243 4.057518 4.232918 12 C 3.784547 3.497523 3.289652 3.488156 3.788912 13 C 3.497524 3.784554 3.788923 3.488160 3.289649 14 H 1.079898 2.194021 3.351713 3.346184 2.250908 15 H 2.194021 1.079899 2.250908 3.346184 3.351714 16 H 4.351318 3.492491 3.605611 4.527195 4.938692 17 H 4.044548 3.607215 4.567043 5.375480 5.149371 18 H 3.607204 4.044544 5.149370 5.375474 4.567031 19 H 3.492479 4.351314 4.938690 4.527186 3.605595 20 H 3.266052 3.715052 3.482680 2.806384 2.613258 21 H 4.557724 4.882437 4.816618 4.424859 4.244621 22 H 3.715033 3.266038 2.613249 2.806370 3.482660 23 H 4.882430 4.557721 4.244618 4.424849 4.816605 6 7 8 9 10 6 O 0.000000 7 O 4.489575 0.000000 8 C 4.532207 5.205573 0.000000 9 C 5.205581 4.532192 1.460539 0.000000 10 C 5.140731 3.690075 2.444576 1.344811 0.000000 11 C 3.690094 5.140724 1.344811 2.444576 2.853356 12 C 3.635203 4.496429 2.512168 2.930747 2.594701 13 C 4.496444 3.635192 2.930747 2.512167 1.510472 14 H 4.498944 2.831781 3.639276 3.044410 3.122640 15 H 2.831781 4.498944 3.044421 3.639280 4.185490 16 H 3.571771 5.943807 2.114095 3.436898 3.940798 17 H 5.030558 6.043084 1.087806 2.197939 3.404794 18 H 6.043088 5.030541 2.197939 1.087806 2.113415 19 H 5.943809 3.571746 3.436898 2.114095 1.088398 20 H 4.265238 2.773032 3.759806 3.274063 2.141906 21 H 5.436393 4.391303 3.651155 3.160649 2.113421 22 H 2.773034 4.265217 3.274059 3.759799 3.355978 23 H 4.391307 5.436374 3.160655 3.651164 3.315741 11 12 13 14 15 11 C 0.000000 12 C 1.510472 0.000000 13 C 2.594701 1.559898 0.000000 14 H 4.185488 4.436217 3.928575 0.000000 15 H 3.122651 3.928576 4.436225 2.722199 0.000000 16 H 1.088398 2.220844 3.574151 4.942605 3.277728 17 H 2.113415 3.499523 4.017763 4.079672 3.137711 18 H 3.404794 4.017763 3.499523 3.137695 4.079672 19 H 3.940798 3.574151 2.220845 3.277713 4.942604 20 H 3.355985 2.202480 1.096291 3.810371 4.570230 21 H 3.315733 2.185618 1.099263 4.909209 5.507077 22 H 2.141906 1.096291 2.202481 4.570211 3.810360 23 H 2.113422 1.099263 2.185618 5.507071 4.909211 16 17 18 19 20 16 H 0.000000 17 H 2.441977 0.000000 18 H 4.303392 2.497445 0.000000 19 H 5.027511 4.303392 2.441978 0.000000 20 H 4.253925 4.827406 4.178702 2.516941 0.000000 21 H 4.235301 4.709914 4.058322 2.537024 1.731148 22 H 2.516944 4.178699 4.827397 4.253917 2.339298 23 H 2.537020 4.058327 4.709926 4.235310 2.889362 21 22 23 21 H 0.000000 22 H 2.889370 0.000000 23 H 2.287679 1.731147 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): 1.1163827 0.7572528 0.6142603 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.1119028666 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000253 0.000000 0.000214 Rot= 1.000000 0.000000 0.000073 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.704631671 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D-01 1.22D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-03 8.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-05 7.62D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.71D-08 2.82D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.96D-11 6.38D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-14 2.15D-08. 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 0.002744100 0.000003357 -0.002023758 2 6 0.002744113 -0.000003387 -0.002023769 3 6 0.001002923 0.000025777 -0.000711916 4 8 0.000442174 0.000000001 -0.000392117 5 6 0.001002923 -0.000025782 -0.000711919 6 8 -0.000042662 -0.000044748 0.000015953 7 8 -0.000042628 0.000044755 0.000015923 8 6 -0.000188798 0.000054215 0.000366809 9 6 -0.000188800 -0.000054209 0.000366815 10 6 -0.001838149 -0.000073733 0.001237305 11 6 -0.001838137 0.000073742 0.001237296 12 6 -0.001722422 0.000005162 0.001179217 13 6 -0.001722440 -0.000005150 0.001179229 14 1 0.000265754 0.000002756 -0.000193911 15 1 0.000265757 -0.000002759 -0.000193913 16 1 -0.000222965 0.000000029 0.000145954 17 1 0.000018921 0.000002378 0.000011282 18 1 0.000018921 -0.000002378 0.000011283 19 1 -0.000222967 -0.000000029 0.000145955 20 1 -0.000134338 0.000015417 0.000052006 21 1 -0.000103475 -0.000007993 0.000117136 22 1 -0.000134336 -0.000015418 0.000052004 23 1 -0.000103471 0.000007996 0.000117135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744113 RMS 0.000816295 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 = 0.000000071 at pt 29 Maximum DWI gradient std dev = 0.003072543 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 6.13611 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713834 -0.669816 -1.406181 2 6 0 0.713842 0.669819 -1.406179 3 6 0 1.533058 1.132772 -0.258603 4 8 0 2.000780 -0.000009 0.411719 5 6 0 1.533043 -1.132783 -0.258605 6 8 0 1.794959 2.244729 0.108573 7 8 0 1.794928 -2.244743 0.108570 8 6 0 -2.405369 0.730539 -0.672774 9 6 0 -2.405371 -0.730518 -0.672779 10 6 0 -1.808742 -1.427119 0.310341 11 6 0 -1.808736 1.427131 0.310350 12 6 0 -1.221156 0.779952 1.542213 13 6 0 -1.221166 -0.779951 1.542212 14 1 0 0.242955 -1.361029 -2.089534 15 1 0 0.242971 1.361039 -2.089530 16 1 0 -1.778628 2.514450 0.272256 17 1 0 -2.859551 1.248922 -1.514393 18 1 0 -2.859552 -1.248894 -1.514404 19 1 0 -1.778637 -2.514438 0.272239 20 1 0 -0.209848 -1.168722 1.710542 21 1 0 -1.795402 -1.144559 2.405731 22 1 0 -0.209831 1.168711 1.710534 23 1 0 -1.795377 1.144567 2.405740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339635 0.000000 3 C 2.288534 1.484039 0.000000 4 O 2.325861 2.325862 1.396886 0.000000 5 C 1.484039 2.288534 2.265555 1.396885 0.000000 6 O 3.458017 2.437956 1.199941 2.274447 3.407492 7 O 2.437956 3.458017 3.407492 2.274447 1.199941 8 C 3.496900 3.204848 3.980520 4.596083 4.376596 9 C 3.204841 3.496900 4.376599 4.596080 3.980510 10 C 3.143779 3.702299 4.247866 4.069321 3.402625 11 C 3.702300 3.143787 3.402637 4.069326 4.247864 12 C 3.813010 3.528366 3.309549 3.502460 3.806194 13 C 3.528367 3.813017 3.806205 3.502465 3.309546 14 H 1.080034 2.193867 3.351972 3.346429 2.251383 15 H 2.193867 1.080034 2.251383 3.346430 3.351973 16 H 4.378250 3.525935 3.627411 4.541572 4.954925 17 H 4.057382 3.621631 4.570067 5.375180 5.152126 18 H 3.621620 4.057378 5.152125 5.375174 4.570055 19 H 3.525923 4.378245 4.954923 4.541564 3.627394 20 H 3.288777 3.734620 3.494586 2.817748 2.629924 21 H 4.588280 4.911103 4.833587 4.438139 4.263492 22 H 3.734601 3.288763 2.629915 2.817734 3.494565 23 H 4.911096 4.588278 4.263489 4.438128 4.833573 6 7 8 9 10 6 O 0.000000 7 O 4.489472 0.000000 8 C 4.532773 5.206275 0.000000 9 C 5.206283 4.532758 1.461058 0.000000 10 C 5.148770 3.700764 2.444988 1.344524 0.000000 11 C 3.700783 5.148763 1.344524 2.444988 2.854249 12 C 3.646621 4.505650 2.512165 2.930884 2.594982 13 C 4.505665 3.646611 2.930883 2.512164 1.510489 14 H 4.499098 2.832178 3.659984 3.068936 3.158041 15 H 2.832178 4.499098 3.068947 3.659988 4.212212 16 H 3.587488 5.953740 2.113817 3.437400 3.941868 17 H 5.028928 6.041844 1.087808 2.198358 3.405151 18 H 6.041848 5.028911 2.198358 1.087808 2.113211 19 H 5.953742 3.587463 3.437400 2.113817 1.088403 20 H 4.270504 2.782672 3.756022 3.269949 2.140979 21 H 5.445631 4.402024 3.655851 3.165551 2.114397 22 H 2.782674 4.270481 3.269945 3.756015 3.354905 23 H 4.402027 5.445613 3.165558 3.655860 3.317294 11 12 13 14 15 11 C 0.000000 12 C 1.510489 0.000000 13 C 2.594981 1.559903 0.000000 14 H 4.212210 4.462847 3.958646 0.000000 15 H 3.158052 3.958648 4.462856 2.722068 0.000000 16 H 1.088403 2.220822 3.574441 4.968318 3.315909 17 H 2.113211 3.499588 4.017893 4.094896 3.157372 18 H 3.405151 4.017894 3.499588 3.157356 4.094896 19 H 3.941868 3.574441 2.220822 3.315894 4.968317 20 H 3.354911 2.201911 1.096469 3.831786 4.587514 21 H 3.317286 2.186130 1.099250 4.940562 5.535373 22 H 2.140979 1.096469 2.201911 4.587495 3.831776 23 H 2.114398 1.099250 2.186130 5.535367 4.940564 16 17 18 19 20 16 H 0.000000 17 H 2.441735 0.000000 18 H 4.303871 2.497816 0.000000 19 H 5.028888 4.303871 2.441735 0.000000 20 H 4.253880 4.823499 4.174642 2.518088 0.000000 21 H 4.235605 4.714715 4.063343 2.535475 1.731431 22 H 2.518091 4.174639 4.823490 4.253872 2.337432 23 H 2.535471 4.063348 4.714727 4.235613 2.889378 21 22 23 21 H 0.000000 22 H 2.889386 0.000000 23 H 2.289126 1.731430 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): 1.1133118 0.7520494 0.6117062 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 786.8568906500 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.39D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000251 0.000000 0.000216 Rot= 1.000000 0.000000 0.000082 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.705176887 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-01 1.19D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-03 8.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 7.72D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.81D-08 2.87D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.10D-11 6.61D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.44D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002473317 0.000001020 -0.001803423 2 6 0.002473331 -0.000001047 -0.001803434 3 6 0.000896750 0.000024990 -0.000645714 4 8 0.000364849 0.000000002 -0.000346601 5 6 0.000896749 -0.000024995 -0.000645715 6 8 -0.000008867 -0.000042293 -0.000043664 7 8 -0.000008837 0.000042299 -0.000043687 8 6 -0.000170267 0.000045747 0.000350568 9 6 -0.000170265 -0.000045741 0.000350571 10 6 -0.001606552 -0.000053526 0.001094149 11 6 -0.001606547 0.000053535 0.001094144 12 6 -0.001611614 0.000004041 0.001100043 13 6 -0.001611633 -0.000004031 0.001100055 14 1 0.000247112 0.000003102 -0.000176847 15 1 0.000247114 -0.000003105 -0.000176849 16 1 -0.000189650 -0.000000601 0.000125385 17 1 0.000020778 0.000001629 0.000010822 18 1 0.000020778 -0.000001629 0.000010823 19 1 -0.000189651 0.000000602 0.000125386 20 1 -0.000126561 0.000013503 0.000057907 21 1 -0.000106891 -0.000007431 0.000104089 22 1 -0.000126559 -0.000013505 0.000057903 23 1 -0.000106887 0.000007433 0.000104089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473331 RMS 0.000735256 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 = 0.000000091 at pt 29 Maximum DWI gradient std dev = 0.003110072 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 6.41503 # 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 0.730189 -0.669683 -1.418206 2 6 0 0.730197 0.669686 -1.418204 3 6 0 1.538957 1.132758 -0.262875 4 8 0 2.002533 -0.000009 0.410110 5 6 0 1.538941 -1.132768 -0.262877 6 8 0 1.795043 2.244677 0.108270 7 8 0 1.795012 -2.244691 0.108267 8 6 0 -2.406556 0.730775 -0.670530 9 6 0 -2.406558 -0.730754 -0.670536 10 6 0 -1.819171 -1.427498 0.317682 11 6 0 -1.819165 1.427510 0.317692 12 6 0 -1.232020 0.779957 1.549581 13 6 0 -1.232031 -0.779955 1.549579 14 1 0 0.262188 -1.360961 -2.103673 15 1 0 0.262205 1.360971 -2.103670 16 1 0 -1.793150 2.515022 0.282040 17 1 0 -2.857894 1.249082 -1.513727 18 1 0 -2.857895 -1.249054 -1.513737 19 1 0 -1.793159 -2.515010 0.282023 20 1 0 -0.219797 -1.167791 1.715701 21 1 0 -1.804363 -1.145271 2.414044 22 1 0 -0.219780 1.167779 1.715692 23 1 0 -1.804338 1.145278 2.414053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339370 0.000000 3 C 2.288600 1.484356 0.000000 4 O 2.325954 2.325954 1.396772 0.000000 5 C 1.484356 2.288600 2.265525 1.396772 0.000000 6 O 3.457968 2.438158 1.199872 2.274373 3.407414 7 O 2.438158 3.457968 3.407414 2.274373 1.199872 8 C 3.515604 3.225208 3.986834 4.598031 4.382456 9 C 3.225200 3.515604 4.382459 4.598028 3.986824 10 C 3.175976 3.729713 4.262508 4.080648 3.420648 11 C 3.729713 3.175984 3.420660 4.080652 4.262506 12 C 3.841807 3.559523 3.329832 3.516970 3.823839 13 C 3.559524 3.841814 3.823850 3.516974 3.329829 14 H 1.080165 2.193725 3.352210 3.346655 2.251822 15 H 2.193725 1.080165 2.251822 3.346655 3.352210 16 H 4.404591 3.558564 3.648359 4.555106 4.970527 17 H 4.070028 3.635825 4.572796 5.374489 5.154610 18 H 3.635814 4.070024 5.154609 5.374482 4.572783 19 H 3.558552 4.404587 4.970525 4.555097 3.648342 20 H 3.312394 3.755019 3.507207 2.829670 2.647481 21 H 4.619121 4.940060 4.851093 4.451947 4.282960 22 H 3.755000 3.312380 2.647472 2.829655 3.507186 23 H 4.940053 4.619118 4.282957 4.451936 4.851079 6 7 8 9 10 6 O 0.000000 7 O 4.489368 0.000000 8 C 4.533416 5.207024 0.000000 9 C 5.207031 4.533401 1.461529 0.000000 10 C 5.156671 3.711330 2.445348 1.344266 0.000000 11 C 3.711349 5.156665 1.344266 2.445348 2.855008 12 C 3.658674 4.515396 2.512140 2.930990 2.595222 13 C 4.515412 3.658664 2.930990 2.512140 1.510501 14 H 4.499218 2.832527 3.681230 3.094066 3.193657 15 H 2.832527 4.499218 3.094078 3.681234 4.239178 16 H 3.602556 5.963219 2.113574 3.437838 3.942767 17 H 5.027117 6.040435 1.087809 2.198733 3.405450 18 H 6.040438 5.027100 2.198733 1.087809 2.113028 19 H 5.963221 3.602531 3.437838 2.113574 1.088407 20 H 4.276488 2.793387 3.752408 3.266045 2.140070 21 H 5.455645 4.413710 3.660162 3.170031 2.115326 22 H 2.793389 4.276465 3.266041 3.752401 3.353796 23 H 4.413712 5.455627 3.170037 3.660172 3.318760 11 12 13 14 15 11 C 0.000000 12 C 1.510501 0.000000 13 C 2.595221 1.559912 0.000000 14 H 4.239175 4.490262 3.989550 0.000000 15 H 3.193668 3.989552 4.490271 2.721933 0.000000 16 H 1.088407 2.220806 3.574687 4.993925 3.353793 17 H 2.113028 3.499628 4.017993 4.110387 3.177353 18 H 3.405450 4.017993 3.499628 3.177337 4.110386 19 H 3.942767 3.574687 2.220806 3.353778 4.993925 20 H 3.353803 2.201343 1.096645 3.854509 4.605926 21 H 3.318752 2.186636 1.099236 4.972618 5.564323 22 H 2.140070 1.096645 2.201344 4.605906 3.854499 23 H 2.115327 1.099236 2.186635 5.564317 4.972620 16 17 18 19 20 16 H 0.000000 17 H 2.441528 0.000000 18 H 4.304273 2.498136 0.000000 19 H 5.030032 4.304273 2.441529 0.000000 20 H 4.253697 4.819755 4.170784 2.519107 0.000000 21 H 4.235955 4.719135 4.067944 2.534132 1.731774 22 H 2.519111 4.170780 4.819746 4.253689 2.335570 23 H 2.534128 4.067949 4.719147 4.235964 2.889421 21 22 23 21 H 0.000000 22 H 2.889429 0.000000 23 H 2.290550 1.731774 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): 1.1103093 0.7468701 0.6091356 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 785.6118110653 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000247 0.000000 0.000217 Rot= 1.000000 0.000000 0.000087 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.705668261 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.48D-01 1.15D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-03 8.29D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-05 7.83D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.91D-08 2.93D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.23D-11 6.84D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.61D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 0.002227140 -0.000000643 -0.001606605 2 6 0.002227156 0.000000619 -0.001606616 3 6 0.000797285 0.000023332 -0.000584083 4 8 0.000285385 0.000000002 -0.000299366 5 6 0.000797283 -0.000023336 -0.000584083 6 8 0.000021474 -0.000038918 -0.000093707 7 8 0.000021500 0.000038923 -0.000093725 8 6 -0.000150881 0.000039122 0.000332254 9 6 -0.000150876 -0.000039116 0.000332254 10 6 -0.001408169 -0.000038016 0.000970808 11 6 -0.001408170 0.000038025 0.000970806 12 6 -0.001494538 0.000003214 0.001018761 13 6 -0.001494559 -0.000003206 0.001018773 14 1 0.000229270 0.000003601 -0.000160349 15 1 0.000229273 -0.000003604 -0.000160351 16 1 -0.000161926 -0.000000977 0.000108147 17 1 0.000022139 0.000001016 0.000010531 18 1 0.000022141 -0.000001016 0.000010532 19 1 -0.000161926 0.000000977 0.000108147 20 1 -0.000118154 0.000011325 0.000061266 21 1 -0.000106351 -0.000006821 0.000092674 22 1 -0.000118152 -0.000011327 0.000061261 23 1 -0.000106345 0.000006823 0.000092673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227156 RMS 0.000661635 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 = 0.000000102 at pt 45 Maximum DWI gradient std dev = 0.003196670 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 6.69396 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746530 -0.669561 -1.430115 2 6 0 0.746538 0.669563 -1.430114 3 6 0 1.544775 1.132745 -0.267154 4 8 0 2.004015 -0.000009 0.408605 5 6 0 1.544760 -1.132756 -0.267156 6 8 0 1.795293 2.244627 0.107667 7 8 0 1.795262 -2.244642 0.107664 8 6 0 -2.407720 0.730990 -0.668175 9 6 0 -2.407722 -0.730969 -0.668181 10 6 0 -1.829321 -1.427820 0.324934 11 6 0 -1.829315 1.427832 0.324944 12 6 0 -1.243158 0.779963 1.557145 13 6 0 -1.243168 -0.779961 1.557144 14 1 0 0.281901 -1.360894 -2.118013 15 1 0 0.281918 1.360904 -2.118010 16 1 0 -1.806967 2.515500 0.291462 17 1 0 -2.855993 1.249224 -1.513051 18 1 0 -2.855994 -1.249195 -1.513062 19 1 0 -1.806976 -2.515487 0.291445 20 1 0 -0.230114 -1.166882 1.721552 21 1 0 -1.814089 -1.145962 2.422233 22 1 0 -0.230097 1.166870 1.721543 23 1 0 -1.814063 1.145970 2.422242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339124 0.000000 3 C 2.288663 1.484652 0.000000 4 O 2.326039 2.326040 1.396669 0.000000 5 C 1.484653 2.288663 2.265501 1.396669 0.000000 6 O 3.457914 2.438336 1.199805 2.274317 3.407341 7 O 2.438336 3.457914 3.407341 2.274317 1.199805 8 C 3.534316 3.245562 3.993049 4.599698 4.388218 9 C 3.245554 3.534316 4.388221 4.599695 3.993039 10 C 3.207828 3.756895 4.276866 4.091468 3.438321 11 C 3.756896 3.207837 3.438334 4.091472 4.276865 12 C 3.870879 3.590932 3.350387 3.531519 3.841751 13 C 3.590933 3.870886 3.841762 3.531524 3.350384 14 H 1.080290 2.193593 3.352427 3.346862 2.252228 15 H 2.193593 1.080290 2.252228 3.346862 3.352427 16 H 4.430439 3.590501 3.668547 4.567832 4.985568 17 H 4.082497 3.649810 4.575214 5.373362 5.156811 18 H 3.649799 4.082493 5.156810 5.373356 4.575201 19 H 3.590488 4.430434 4.985566 4.567823 3.668530 20 H 3.336790 3.776160 3.520436 2.841963 2.665765 21 H 4.650195 4.969258 4.869012 4.466075 4.302889 22 H 3.776140 3.336776 2.665755 2.841948 3.520415 23 H 4.969250 4.650193 4.302885 4.466063 4.868998 6 7 8 9 10 6 O 0.000000 7 O 4.489269 0.000000 8 C 4.534131 5.207818 0.000000 9 C 5.207825 4.534116 1.461959 0.000000 10 C 5.164484 3.721828 2.445664 1.344034 0.000000 11 C 3.721847 5.164478 1.344034 2.445664 2.855652 12 C 3.671295 4.525618 2.512102 2.931075 2.595426 13 C 4.525634 3.671286 2.931075 2.512101 1.510509 14 H 4.499310 2.832827 3.702982 3.119758 3.229509 15 H 2.832827 4.499310 3.119770 3.702985 4.266414 16 H 3.617102 5.972335 2.113358 3.438223 3.943525 17 H 5.025138 6.038873 1.087810 2.199072 3.405703 18 H 6.038876 5.025121 2.199072 1.087810 2.112864 19 H 5.972337 3.617078 3.438223 2.113358 1.088412 20 H 4.283141 2.805058 3.748958 3.262333 2.139180 21 H 5.466347 4.426256 3.664147 3.174158 2.116208 22 H 2.805059 4.283118 3.262329 3.748950 3.352679 23 H 4.426258 5.466328 3.174164 3.664157 3.320140 11 12 13 14 15 11 C 0.000000 12 C 1.510509 0.000000 13 C 2.595426 1.559924 0.000000 14 H 4.266411 4.518392 4.021206 0.000000 15 H 3.229521 4.021208 4.518401 2.721798 0.000000 16 H 1.088412 2.220793 3.574896 5.019499 3.391473 17 H 2.112864 3.499650 4.018071 4.126145 3.197645 18 H 3.405703 4.018071 3.499650 3.197628 4.126145 19 H 3.943525 3.574896 2.220793 3.391457 5.019498 20 H 3.352686 2.200794 1.096821 3.878410 4.625378 21 H 3.320132 2.187128 1.099221 5.005318 5.593875 22 H 2.139180 1.096821 2.200794 4.625357 3.878399 23 H 2.116209 1.099221 2.187127 5.593868 5.005320 16 17 18 19 20 16 H 0.000000 17 H 2.441348 0.000000 18 H 4.304613 2.498419 0.000000 19 H 5.030987 4.304613 2.441348 0.000000 20 H 4.253417 4.816167 4.167103 2.520007 0.000000 21 H 4.236336 4.723235 4.072195 2.532964 1.732157 22 H 2.520011 4.167099 4.816158 4.253409 2.333752 23 H 2.532960 4.072200 4.723246 4.236345 2.889489 21 22 23 21 H 0.000000 22 H 2.889497 0.000000 23 H 2.291932 1.732157 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): 1.1073769 0.7417262 0.6065536 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 784.3788358905 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= -0.000241 0.000000 0.000218 Rot= 1.000000 0.000000 0.000090 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706110974 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.49D-01 1.11D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-03 8.25D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-05 7.93D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.02D-08 2.97D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.37D-11 7.07D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.79D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002006497 -0.000002066 -0.001433201 2 6 0.002006513 0.000002045 -0.001433212 3 6 0.000705474 0.000021010 -0.000527792 4 8 0.000205383 0.000000002 -0.000252535 5 6 0.000705470 -0.000021013 -0.000527791 6 8 0.000046752 -0.000035089 -0.000133897 7 8 0.000046774 0.000035094 -0.000133911 8 6 -0.000132565 0.000033979 0.000313821 9 6 -0.000132555 -0.000033973 0.000313819 10 6 -0.001237278 -0.000026171 0.000864060 11 6 -0.001237286 0.000026179 0.000864063 12 6 -0.001375278 0.000002500 0.000937969 13 6 -0.001375305 -0.000002493 0.000937981 14 1 0.000212661 0.000004247 -0.000144761 15 1 0.000212663 -0.000004250 -0.000144763 16 1 -0.000139025 -0.000001213 0.000093824 17 1 0.000022859 0.000000540 0.000010458 18 1 0.000022861 -0.000000540 0.000010458 19 1 -0.000139024 0.000001213 0.000093823 20 1 -0.000109732 0.000009064 0.000063105 21 1 -0.000103069 -0.000006141 0.000082691 22 1 -0.000109729 -0.000009067 0.000063098 23 1 -0.000103062 0.000006144 0.000082691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006513 RMS 0.000595304 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 = 0.000000101 at pt 68 Maximum DWI gradient std dev = 0.003358611 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 6.97289 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762871 -0.669446 -1.441930 2 6 0 0.762879 0.669448 -1.441929 3 6 0 1.550487 1.132734 -0.271436 4 8 0 2.005148 -0.000009 0.407240 5 6 0 1.550472 -1.132745 -0.271438 6 8 0 1.795707 2.244581 0.106765 7 8 0 1.795676 -2.244596 0.106762 8 6 0 -2.408857 0.731187 -0.665705 9 6 0 -2.408858 -0.731166 -0.665711 10 6 0 -1.839212 -1.428094 0.332116 11 6 0 -1.839206 1.428106 0.332125 12 6 0 -1.254494 0.779971 1.564875 13 6 0 -1.254505 -0.779969 1.564874 14 1 0 0.302090 -1.360830 -2.132547 15 1 0 0.302107 1.360840 -2.132544 16 1 0 -1.820162 2.515898 0.300579 17 1 0 -2.853877 1.249352 -1.512342 18 1 0 -2.853878 -1.249324 -1.512352 19 1 0 -1.820171 -2.515885 0.300562 20 1 0 -0.240728 -1.166021 1.728038 21 1 0 -1.824456 -1.146619 2.430309 22 1 0 -0.240710 1.166009 1.728029 23 1 0 -1.824429 1.146627 2.430318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338895 0.000000 3 C 2.288722 1.484928 0.000000 4 O 2.326118 2.326119 1.396576 0.000000 5 C 1.484929 2.288722 2.265479 1.396576 0.000000 6 O 3.457855 2.438489 1.199739 2.274277 3.407273 7 O 2.438489 3.457856 3.407273 2.274277 1.199739 8 C 3.553049 3.265922 3.999136 4.601010 4.393856 9 C 3.265914 3.553049 4.393859 4.601007 3.999126 10 C 3.239386 3.783887 4.290941 4.101728 3.455643 11 C 3.783887 3.239395 3.455655 4.101733 4.290939 12 C 3.900186 3.622552 3.371113 3.545949 3.859839 13 C 3.622553 3.900194 3.859851 3.545954 3.371111 14 H 1.080408 2.193470 3.352625 3.347052 2.252600 15 H 2.193470 1.080408 2.252600 3.347052 3.352625 16 H 4.455874 3.621852 3.688037 4.579755 5.000097 17 H 4.094828 3.663629 4.577322 5.371762 5.158732 18 H 3.663617 4.094824 5.158731 5.371755 4.577309 19 H 3.621839 4.455869 5.000094 4.579746 3.688020 20 H 3.361919 3.798008 3.534208 2.854479 2.684662 21 H 4.681473 4.998663 4.887241 4.480334 4.323166 22 H 3.797987 3.361903 2.684652 2.854463 3.534186 23 H 4.998655 4.681470 4.323162 4.480322 4.887226 6 7 8 9 10 6 O 0.000000 7 O 4.489177 0.000000 8 C 4.534913 5.208655 0.000000 9 C 5.208663 4.534898 1.462354 0.000000 10 C 5.172230 3.732275 2.445943 1.343824 0.000000 11 C 3.732294 5.172224 1.343824 2.445943 2.856199 12 C 3.684413 4.536258 2.512055 2.931144 2.595600 13 C 4.536274 3.684404 2.931144 2.512055 1.510510 14 H 4.499378 2.833081 3.725238 3.146002 3.265619 15 H 2.833081 4.499378 3.146014 3.725242 4.293943 16 H 3.631210 5.981149 2.113163 3.438561 3.944163 17 H 5.023010 6.037178 1.087810 2.199382 3.405919 18 H 6.037181 5.022992 2.199382 1.087810 2.112716 19 H 5.981151 3.631185 3.438562 2.113163 1.088416 20 H 4.290431 2.817589 3.745689 3.258822 2.138324 21 H 5.477653 4.439570 3.667832 3.177966 2.117040 22 H 2.817589 4.290408 3.258817 3.745681 3.351588 23 H 4.439571 5.477634 3.177972 3.667842 3.321424 11 12 13 14 15 11 C 0.000000 12 C 1.510510 0.000000 13 C 2.595599 1.559939 0.000000 14 H 4.293940 4.547187 4.053555 0.000000 15 H 3.265631 4.053557 4.547197 2.721670 0.000000 16 H 1.088416 2.220781 3.575073 5.045104 3.429034 17 H 2.112716 3.499658 4.018133 4.142202 3.218279 18 H 3.405919 4.018133 3.499658 3.218262 4.142202 19 H 3.944163 3.575073 2.220781 3.429018 5.045103 20 H 3.351596 2.200278 1.096997 3.903424 4.645836 21 H 3.321415 2.187597 1.099207 5.038625 5.623989 22 H 2.138324 1.096997 2.200279 4.645814 3.903413 23 H 2.117041 1.099207 2.187597 5.623981 5.038627 16 17 18 19 20 16 H 0.000000 17 H 2.441185 0.000000 18 H 4.304902 2.498676 0.000000 19 H 5.031783 4.304902 2.441186 0.000000 20 H 4.253090 4.812758 4.163607 2.520806 0.000000 21 H 4.236721 4.727037 4.076130 2.531942 1.732557 22 H 2.520809 4.163603 4.812748 4.253081 2.332029 23 H 2.531938 4.076136 4.727050 4.236730 2.889575 21 22 23 21 H 0.000000 22 H 2.889584 0.000000 23 H 2.293247 1.732557 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): 1.1045150 0.7366290 0.6039665 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 783.1599851891 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.64D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000234 0.000000 0.000220 Rot= 1.000000 0.000000 0.000091 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706509822 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.51D-01 1.06D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-03 8.18D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-05 8.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.12D-08 3.00D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.50D-11 7.28D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001808975 -0.000003507 -0.001280476 2 6 0.001808990 0.000003487 -0.001280487 3 6 0.000621136 0.000018371 -0.000476775 4 8 0.000126520 0.000000003 -0.000208033 5 6 0.000621131 -0.000018373 -0.000476772 6 8 0.000065631 -0.000031163 -0.000164495 7 8 0.000065648 0.000031167 -0.000164504 8 6 -0.000116483 0.000029886 0.000296575 9 6 -0.000116468 -0.000029881 0.000296570 10 6 -0.001086082 -0.000017292 0.000769425 11 6 -0.001086096 0.000017299 0.000769431 12 6 -0.001256984 0.000001858 0.000859643 13 6 -0.001257018 -0.000001852 0.000859659 14 1 0.000197290 0.000005019 -0.000130136 15 1 0.000197293 -0.000005022 -0.000130138 16 1 -0.000119682 -0.000001318 0.000081749 17 1 0.000022908 0.000000184 0.000010593 18 1 0.000022911 -0.000000184 0.000010593 19 1 -0.000119680 0.000001319 0.000081748 20 1 -0.000101666 0.000007017 0.000064133 21 1 -0.000098311 -0.000005383 0.000073787 22 1 -0.000101661 -0.000007020 0.000064123 23 1 -0.000098301 0.000005387 0.000073788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001808990 RMS 0.000535360 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 = 0.000000086 at pt 68 Maximum DWI gradient std dev = 0.003643272 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 7.25182 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779230 -0.669338 -1.453677 2 6 0 0.779239 0.669340 -1.453676 3 6 0 1.556069 1.132724 -0.275719 4 8 0 2.005857 -0.000009 0.406040 5 6 0 1.556054 -1.132734 -0.275721 6 8 0 1.796272 2.244540 0.105571 7 8 0 1.796241 -2.244555 0.105568 8 6 0 -2.409968 0.731370 -0.663111 9 6 0 -2.409969 -0.731349 -0.663117 10 6 0 -1.848829 -1.428326 0.339232 11 6 0 -1.848823 1.428338 0.339241 12 6 0 -1.265973 0.779980 1.572749 13 6 0 -1.265984 -0.779978 1.572748 14 1 0 0.322763 -1.360771 -2.147277 15 1 0 0.322780 1.360781 -2.147274 16 1 0 -1.832755 2.516230 0.309417 17 1 0 -2.851586 1.249471 -1.511565 18 1 0 -2.851587 -1.249443 -1.511576 19 1 0 -1.832763 -2.516217 0.309400 20 1 0 -0.251594 -1.165226 1.735164 21 1 0 -1.835404 -1.147226 2.438263 22 1 0 -0.251575 1.165214 1.735153 23 1 0 -1.835376 1.147235 2.438273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338678 0.000000 3 C 2.288775 1.485184 0.000000 4 O 2.326190 2.326191 1.396491 0.000000 5 C 1.485184 2.288775 2.265458 1.396491 0.000000 6 O 3.457791 2.438620 1.199673 2.274249 3.407209 7 O 2.438620 3.457791 3.407209 2.274249 1.199673 8 C 3.571829 3.286317 4.005073 4.601902 4.399351 9 C 3.286309 3.571829 4.399353 4.601899 4.005063 10 C 3.270669 3.810703 4.304703 4.111344 3.472573 11 C 3.810704 3.270679 3.472586 4.111349 4.304702 12 C 3.929711 3.654365 3.391930 3.560121 3.878034 13 C 3.654366 3.929720 3.878046 3.560126 3.391928 14 H 1.080520 2.193355 3.352804 3.347224 2.252938 15 H 2.193355 1.080520 2.252938 3.347224 3.352804 16 H 4.480938 3.652672 3.706832 4.590831 5.014115 17 H 4.107068 3.677336 4.579124 5.369652 5.160379 18 H 3.677323 4.107064 5.160377 5.369645 4.579111 19 H 3.652659 4.480934 5.014112 4.590822 3.706815 20 H 3.387803 3.820595 3.548503 2.867121 2.704127 21 H 4.712949 5.028266 4.905707 4.494588 4.343720 22 H 3.820573 3.387786 2.704115 2.867103 3.548479 23 H 5.028257 4.712945 4.343715 4.494575 4.905692 6 7 8 9 10 6 O 0.000000 7 O 4.489095 0.000000 8 C 4.535748 5.209529 0.000000 9 C 5.209536 4.535733 1.462719 0.000000 10 C 5.179894 3.742641 2.446192 1.343636 0.000000 11 C 3.742660 5.179888 1.343636 2.446192 2.856664 12 C 3.697958 4.547261 2.512003 2.931201 2.595746 13 C 4.547277 3.697949 2.931200 2.512003 1.510505 14 H 4.499425 2.833288 3.748015 3.172811 3.301984 15 H 2.833289 4.499426 3.172824 3.748019 4.321772 16 H 3.644887 5.989678 2.112986 3.438861 3.944701 17 H 5.020745 6.035366 1.087810 2.199668 3.406107 18 H 6.035369 5.020728 2.199668 1.087810 2.112584 19 H 5.989679 3.644862 3.438861 2.112986 1.088419 20 H 4.298353 2.830930 3.742643 3.255546 2.137523 21 H 5.489499 4.453587 3.671208 3.181452 2.117812 22 H 2.830929 4.298328 3.255541 3.742634 3.350561 23 H 4.453587 5.489480 3.181459 3.671219 3.322599 11 12 13 14 15 11 C 0.000000 12 C 1.510505 0.000000 13 C 2.595746 1.559957 0.000000 14 H 4.321769 4.576624 4.086566 0.000000 15 H 3.301997 4.086568 4.576634 2.721552 0.000000 16 H 1.088419 2.220769 3.575223 5.070773 3.466515 17 H 2.112584 3.499655 4.018182 4.158604 3.239308 18 H 3.406107 4.018182 3.499655 3.239290 4.158603 19 H 3.944701 3.575223 2.220769 3.466498 5.070772 20 H 3.350569 2.199811 1.097170 3.929563 4.667327 21 H 3.322590 2.188033 1.099194 5.072520 5.654645 22 H 2.137523 1.097170 2.199811 4.667304 3.929551 23 H 2.117813 1.099194 2.188033 5.654637 5.072522 16 17 18 19 20 16 H 0.000000 17 H 2.441039 0.000000 18 H 4.305151 2.498914 0.000000 19 H 5.032447 4.305151 2.441039 0.000000 20 H 4.252757 4.809571 4.160333 2.521523 0.000000 21 H 4.237087 4.730531 4.079743 2.531048 1.732953 22 H 2.521527 4.160328 4.809560 4.252748 2.330440 23 H 2.531044 4.079749 4.730544 4.237097 2.889672 21 22 23 21 H 0.000000 22 H 2.889681 0.000000 23 H 2.294461 1.732952 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): 1.1017224 0.7315908 0.6013821 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 781.9572120706 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000225 0.000000 0.000222 Rot= 1.000000 0.000000 0.000090 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706868759 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-01 1.01D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-03 8.09D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-05 8.10D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.21D-08 3.03D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.63D-11 7.48D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001629587 -0.000005136 -0.001143947 2 6 0.001629601 0.000005118 -0.001143957 3 6 0.000543340 0.000015793 -0.000430142 4 8 0.000050792 0.000000003 -0.000167334 5 6 0.000543334 -0.000015795 -0.000430137 6 8 0.000077379 -0.000027334 -0.000186057 7 8 0.000077390 0.000027338 -0.000186060 8 6 -0.000102569 0.000026420 0.000280561 9 6 -0.000102549 -0.000026416 0.000280552 10 6 -0.000947205 -0.000010769 0.000682601 11 6 -0.000947226 0.000010774 0.000682610 12 6 -0.001141443 0.000001421 0.000784823 13 6 -0.001141487 -0.000001417 0.000784842 14 1 0.000182781 0.000005855 -0.000116299 15 1 0.000182784 -0.000005857 -0.000116301 16 1 -0.000102645 -0.000001265 0.000071240 17 1 0.000022390 -0.000000086 0.000010858 18 1 0.000022394 0.000000086 0.000010857 19 1 -0.000102641 0.000001265 0.000071238 20 1 -0.000094049 0.000005472 0.000064472 21 1 -0.000092965 -0.000004566 0.000065559 22 1 -0.000094042 -0.000005476 0.000064460 23 1 -0.000092952 0.000004570 0.000065561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629601 RMS 0.000480419 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.004084755 at pt 72 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 7.53074 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795626 -0.669235 -1.465381 2 6 0 0.795635 0.669237 -1.465380 3 6 0 1.561498 1.132713 -0.280006 4 8 0 2.006071 -0.000009 0.405025 5 6 0 1.561483 -1.132724 -0.280007 6 8 0 1.796962 2.244507 0.104097 7 8 0 1.796931 -2.244521 0.104093 8 6 0 -2.411054 0.731539 -0.660378 9 6 0 -2.411055 -0.731518 -0.660384 10 6 0 -1.858123 -1.428524 0.346271 11 6 0 -1.858117 1.428536 0.346280 12 6 0 -1.277558 0.779990 1.580760 13 6 0 -1.277569 -0.779988 1.580759 14 1 0 0.343923 -1.360719 -2.162205 15 1 0 0.343941 1.360728 -2.162203 16 1 0 -1.844706 2.516507 0.317976 17 1 0 -2.849147 1.249581 -1.510693 18 1 0 -2.849146 -1.249553 -1.510704 19 1 0 -1.844714 -2.516495 0.317959 20 1 0 -0.262689 -1.164506 1.742980 21 1 0 -1.846930 -1.147772 2.446073 22 1 0 -0.262669 1.164493 1.742967 23 1 0 -1.846900 1.147781 2.446083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338472 0.000000 3 C 2.288819 1.485419 0.000000 4 O 2.326255 2.326255 1.396414 0.000000 5 C 1.485419 2.288820 2.265437 1.396414 0.000000 6 O 3.457720 2.438727 1.199609 2.274233 3.407151 7 O 2.438727 3.457720 3.407151 2.274233 1.199609 8 C 3.590682 3.306776 4.010835 4.602308 4.404681 9 C 3.306767 3.590682 4.404683 4.602305 4.010825 10 C 3.301664 3.837331 4.318098 4.120206 3.489044 11 C 3.837332 3.301674 3.489057 4.120211 4.318096 12 C 3.959460 3.686376 3.412785 3.573929 3.896291 13 C 3.686377 3.959469 3.896303 3.573935 3.412784 14 H 1.080624 2.193247 3.352965 3.347378 2.253243 15 H 2.193247 1.080625 2.253243 3.347378 3.352965 16 H 4.505627 3.682956 3.724875 4.600969 5.027583 17 H 4.119257 3.690974 4.580616 5.366991 5.161746 18 H 3.690960 4.119252 5.161744 5.366984 4.580602 19 H 3.682942 4.505622 5.027580 4.600959 3.724857 20 H 3.414514 3.843987 3.563334 2.879835 2.724168 21 H 4.744636 5.058076 4.924378 4.508753 4.364518 22 H 3.843963 3.414496 2.724154 2.879816 3.563308 23 H 5.058067 4.744632 4.364512 4.508738 4.924362 6 7 8 9 10 6 O 0.000000 7 O 4.489028 0.000000 8 C 4.536617 5.210422 0.000000 9 C 5.210429 4.536602 1.463058 0.000000 10 C 5.187432 3.752855 2.446415 1.343468 0.000000 11 C 3.752874 5.187426 1.343468 2.446415 2.857060 12 C 3.711875 4.558585 2.511944 2.931246 2.595872 13 C 4.558601 3.711867 2.931245 2.511944 1.510497 14 H 4.499456 2.833452 3.771330 3.200198 3.338571 15 H 2.833452 4.499456 3.200212 3.771334 4.349880 16 H 3.658069 5.997888 2.112827 3.439130 3.945155 17 H 5.018341 6.033434 1.087808 2.199933 3.406272 18 H 6.033437 5.018323 2.199933 1.087808 2.112466 19 H 5.997889 3.658044 3.439130 2.112827 1.088422 20 H 4.306910 2.845069 3.739865 3.252555 2.136799 21 H 5.501850 4.468271 3.674247 3.184585 2.118517 22 H 2.845067 4.306883 3.252549 3.739856 3.349622 23 H 4.468270 5.501830 3.184592 3.674259 3.323655 11 12 13 14 15 11 C 0.000000 12 C 1.510497 0.000000 13 C 2.595872 1.559978 0.000000 14 H 4.349877 4.606693 4.120227 0.000000 15 H 3.338584 4.120229 4.606704 2.721448 0.000000 16 H 1.088422 2.220760 3.575352 5.096497 3.503896 17 H 2.112466 3.499641 4.018219 4.175384 3.260771 18 H 3.406272 4.018219 3.499641 3.260752 4.175383 19 H 3.945155 3.575352 2.220760 3.503878 5.096496 20 H 3.349631 2.199395 1.097339 3.956886 4.689910 21 H 3.323646 2.188428 1.099184 5.106996 5.685833 22 H 2.136798 1.097339 2.199395 4.689885 3.956872 23 H 2.118518 1.099184 2.188428 5.685824 5.106998 16 17 18 19 20 16 H 0.000000 17 H 2.440909 0.000000 18 H 4.305367 2.499134 0.000000 19 H 5.033002 4.305367 2.440909 0.000000 20 H 4.252443 4.806659 4.157337 2.522174 0.000000 21 H 4.237422 4.733682 4.082999 2.530272 1.733332 22 H 2.522178 4.157332 4.806647 4.252433 2.329000 23 H 2.530267 4.083006 4.733695 4.237433 2.889767 21 22 23 21 H 0.000000 22 H 2.889777 0.000000 23 H 2.295554 1.733331 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): 1.0989965 0.7266249 0.5988096 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 780.7725705428 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.78D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000216 0.000000 0.000225 Rot= 1.000000 0.000000 0.000089 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707190732 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.54D-01 1.05D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-03 7.97D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-05 8.18D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.30D-08 3.04D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.75D-11 7.66D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.30D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001462782 -0.000007036 -0.001019079 2 6 0.001462795 0.000007021 -0.001019088 3 6 0.000470947 0.000013568 -0.000386651 4 8 -0.000019438 0.000000004 -0.000131491 5 6 0.000470940 -0.000013569 -0.000386646 6 8 0.000081994 -0.000023694 -0.000199199 7 8 0.000082000 0.000023698 -0.000199198 8 6 -0.000089368 0.000023244 0.000264669 9 6 -0.000089343 -0.000023241 0.000264657 10 6 -0.000816270 -0.000006017 0.000600898 11 6 -0.000816297 0.000006021 0.000600910 12 6 -0.001029306 0.000001343 0.000713673 13 6 -0.001029362 -0.000001339 0.000713697 14 1 0.000168595 0.000006673 -0.000102991 15 1 0.000168597 -0.000006675 -0.000102992 16 1 -0.000087044 -0.000001056 0.000061786 17 1 0.000021539 -0.000000309 0.000011132 18 1 0.000021544 0.000000309 0.000011130 19 1 -0.000087039 0.000001056 0.000061784 20 1 -0.000086752 0.000004590 0.000063819 21 1 -0.000087395 -0.000003734 0.000057686 22 1 -0.000086743 -0.000004596 0.000063805 23 1 -0.000087379 0.000003739 0.000057688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462795 RMS 0.000429160 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 = 0.000000043 at pt 69 Maximum DWI gradient std dev = 0.004676996 at pt 72 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 7.80967 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812069 -0.669138 -1.477064 2 6 0 0.812078 0.669140 -1.477063 3 6 0 1.566750 1.132704 -0.284298 4 8 0 2.005729 -0.000009 0.404202 5 6 0 1.566735 -1.132714 -0.284300 6 8 0 1.797743 2.244483 0.102356 7 8 0 1.797712 -2.244498 0.102353 8 6 0 -2.412099 0.731697 -0.657502 9 6 0 -2.412100 -0.731676 -0.657508 10 6 0 -1.867034 -1.428694 0.353218 11 6 0 -1.867029 1.428706 0.353228 12 6 0 -1.289231 0.780001 1.588911 13 6 0 -1.289244 -0.779999 1.588911 14 1 0 0.365564 -1.360676 -2.177326 15 1 0 0.365582 1.360685 -2.177324 16 1 0 -1.855943 2.516740 0.326244 17 1 0 -2.846551 1.249682 -1.509715 18 1 0 -2.846550 -1.249654 -1.509726 19 1 0 -1.855950 -2.516727 0.326227 20 1 0 -0.274006 -1.163854 1.751546 21 1 0 -1.859059 -1.148256 2.453716 22 1 0 -0.273985 1.163840 1.751532 23 1 0 -1.859027 1.148266 2.453726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338278 0.000000 3 C 2.288857 1.485634 0.000000 4 O 2.326310 2.326311 1.396343 0.000000 5 C 1.485634 2.288858 2.265418 1.396343 0.000000 6 O 3.457645 2.438812 1.199547 2.274228 3.407100 7 O 2.438812 3.457645 3.407100 2.274228 1.199547 8 C 3.609609 3.327298 4.016383 4.602153 4.409811 9 C 3.327288 3.609609 4.409813 4.602149 4.016372 10 C 3.332334 3.863738 4.331057 4.128199 3.504968 11 C 3.863739 3.332344 3.504981 4.128205 4.331056 12 C 3.989445 3.718600 3.433649 3.587299 3.914581 13 C 3.718602 3.989455 3.914594 3.587306 3.433648 14 H 1.080721 2.193147 3.353110 3.347513 2.253514 15 H 2.193147 1.080721 2.253514 3.347513 3.353110 16 H 4.529903 3.712664 3.742078 4.610055 5.040437 17 H 4.131397 3.704546 4.581764 5.363714 5.162804 18 H 3.704532 4.131391 5.162802 5.363706 4.581750 19 H 3.712649 4.529898 5.040433 4.610045 3.742059 20 H 3.442125 3.868250 3.578718 2.892587 2.744807 21 H 4.776558 5.088115 4.943245 4.522783 4.385548 22 H 3.868223 3.442104 2.744791 2.892566 3.578690 23 H 5.088105 4.776553 4.385541 4.522767 4.943227 6 7 8 9 10 6 O 0.000000 7 O 4.488981 0.000000 8 C 4.537475 5.211298 0.000000 9 C 5.211304 4.537459 1.463373 0.000000 10 C 5.194781 3.762822 2.446618 1.343316 0.000000 11 C 3.762842 5.194775 1.343316 2.446618 2.857400 12 C 3.726119 4.570193 2.511880 2.931280 2.595983 13 C 4.570210 3.726111 2.931279 2.511879 1.510491 14 H 4.499473 2.833571 3.795168 3.228143 3.375318 15 H 2.833571 4.499473 3.228157 3.795172 4.378224 16 H 3.670649 6.005722 2.112687 3.439373 3.945542 17 H 5.015762 6.031354 1.087807 2.200178 3.406417 18 H 6.031356 5.015744 2.200178 1.087807 2.112361 19 H 6.005723 3.670623 3.439373 2.112687 1.088425 20 H 4.316101 2.860008 3.737388 3.249887 2.136165 21 H 5.514686 4.483595 3.676921 3.187335 2.119151 22 H 2.860004 4.316073 3.249881 3.737377 3.348779 23 H 4.483592 5.514665 3.187343 3.676934 3.324593 11 12 13 14 15 11 C 0.000000 12 C 1.510491 0.000000 13 C 2.595983 1.560001 0.000000 14 H 4.378222 4.637390 4.154529 0.000000 15 H 3.375332 4.154531 4.637402 2.721360 0.000000 16 H 1.088425 2.220755 3.575467 5.122237 3.541114 17 H 2.112361 3.499619 4.018245 4.192536 3.282655 18 H 3.406416 4.018246 3.499619 3.282635 4.192534 19 H 3.945542 3.575467 2.220755 3.541095 5.122235 20 H 3.348789 2.199024 1.097498 3.985452 4.713639 21 H 3.324582 2.188782 1.099177 5.142044 5.717546 22 H 2.136164 1.097498 2.199024 4.713611 3.985436 23 H 2.119152 1.099177 2.188781 5.717537 5.142045 16 17 18 19 20 16 H 0.000000 17 H 2.440797 0.000000 18 H 4.305556 2.499336 0.000000 19 H 5.033467 4.305556 2.440797 0.000000 20 H 4.252150 4.804058 4.154666 2.522766 0.000000 21 H 4.237728 4.736458 4.085865 2.529612 1.733689 22 H 2.522771 4.154660 4.804045 4.252139 2.327694 23 H 2.529607 4.085873 4.736473 4.237740 2.889852 21 22 23 21 H 0.000000 22 H 2.889863 0.000000 23 H 2.296521 1.733689 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): 1.0963337 0.7217468 0.5962602 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 779.6084927193 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000205 0.000000 0.000229 Rot= 1.000000 0.000000 0.000089 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707477894 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.55D-01 1.09D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-03 7.80D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-05 8.24D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.38D-08 3.03D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-11 7.81D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.46D-14 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001304604 -0.000009142 -0.000902735 2 6 0.001304616 0.000009129 -0.000902744 3 6 0.000403199 0.000011823 -0.000345358 4 8 -0.000081702 0.000000004 -0.000101352 5 6 0.000403190 -0.000011823 -0.000345352 6 8 0.000080028 -0.000020321 -0.000204532 7 8 0.000080027 0.000020325 -0.000204527 8 6 -0.000074525 0.000020191 0.000247377 9 6 -0.000074493 -0.000020189 0.000247362 10 6 -0.000693034 -0.000002523 0.000523961 11 6 -0.000693066 0.000002525 0.000523975 12 6 -0.000920755 0.000001630 0.000645806 13 6 -0.000920823 -0.000001627 0.000645835 14 1 0.000154313 0.000007384 -0.000090094 15 1 0.000154315 -0.000007386 -0.000090095 16 1 -0.000072599 -0.000000753 0.000053156 17 1 0.000020686 -0.000000524 0.000011287 18 1 0.000020693 0.000000525 0.000011285 19 1 -0.000072594 0.000000752 0.000053153 20 1 -0.000079522 0.000004327 0.000061760 21 1 -0.000081533 -0.000002941 0.000050041 22 1 -0.000079511 -0.000004333 0.000061745 23 1 -0.000081514 0.000002948 0.000050044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304616 RMS 0.000380809 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 = 0.000000038 at pt 35 Maximum DWI gradient std dev = 0.005383869 at pt 95 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 8.08860 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828556 -0.669047 -1.488739 2 6 0 0.828566 0.669049 -1.488738 3 6 0 1.571798 1.132696 -0.288600 4 8 0 2.004778 -0.000009 0.403572 5 6 0 1.571783 -1.132707 -0.288601 6 8 0 1.798571 2.244471 0.100368 7 8 0 1.798541 -2.244485 0.100365 8 6 0 -2.413052 0.731843 -0.654492 9 6 0 -2.413052 -0.731822 -0.654498 10 6 0 -1.875512 -1.428842 0.360067 11 6 0 -1.875507 1.428855 0.360077 12 6 0 -1.300982 0.780014 1.597212 13 6 0 -1.300996 -0.780012 1.597212 14 1 0 0.387657 -1.360642 -2.192626 15 1 0 0.387676 1.360651 -2.192624 16 1 0 -1.866412 2.516936 0.334221 17 1 0 -2.843741 1.249772 -1.508645 18 1 0 -2.843739 -1.249744 -1.508657 19 1 0 -1.866418 -2.516924 0.334203 20 1 0 -0.285532 -1.163249 1.760885 21 1 0 -1.871796 -1.148685 2.461186 22 1 0 -0.285509 1.163234 1.760868 23 1 0 -1.871760 1.148696 2.461196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338096 0.000000 3 C 2.288891 1.485832 0.000000 4 O 2.326360 2.326360 1.396278 0.000000 5 C 1.485832 2.288891 2.265403 1.396278 0.000000 6 O 3.457569 2.438878 1.199486 2.274235 3.407060 7 O 2.438878 3.457569 3.407060 2.274235 1.199486 8 C 3.628565 3.347834 4.021640 4.601340 4.414672 9 C 3.347824 3.628565 4.414673 4.601335 4.021629 10 C 3.362642 3.889893 4.343523 4.135227 3.520271 11 C 3.889894 3.362653 3.520285 4.135233 4.343522 12 C 4.019678 3.751050 3.454495 3.600176 3.932883 13 C 3.751053 4.019689 3.932898 3.600184 3.454496 14 H 1.080811 2.193058 3.353243 3.347633 2.253756 15 H 2.193058 1.080811 2.253756 3.347633 3.353244 16 H 4.553738 3.741761 3.758366 4.618001 5.052622 17 H 4.143433 3.717993 4.582489 5.359726 5.163484 18 H 3.717978 4.143427 5.163480 5.359718 4.582474 19 H 3.741745 4.553732 5.052617 4.617990 3.758347 20 H 3.470661 3.893402 3.594639 2.905331 2.766034 21 H 4.808727 5.118399 4.962293 4.536635 4.406792 22 H 3.893372 3.470637 2.766015 2.905306 3.594607 23 H 5.118387 4.808722 4.406782 4.536617 4.962275 6 7 8 9 10 6 O 0.000000 7 O 4.488957 0.000000 8 C 4.538241 5.212087 0.000000 9 C 5.212093 4.538225 1.463665 0.000000 10 C 5.201881 3.772450 2.446802 1.343179 0.000000 11 C 3.772470 5.201875 1.343179 2.446802 2.857697 12 C 3.740643 4.582051 2.511810 2.931305 2.596085 13 C 4.582069 3.740636 2.931304 2.511810 1.510489 14 H 4.499483 2.833651 3.819466 3.256567 3.412159 15 H 2.833651 4.499483 3.256582 3.819470 4.406758 16 H 3.682530 6.013128 2.112564 3.439594 3.945874 17 H 5.012925 6.029057 1.087806 2.200404 3.406542 18 H 6.029059 5.012906 2.200404 1.087806 2.112267 19 H 6.013128 3.682503 3.439594 2.112564 1.088427 20 H 4.325894 2.875718 3.735206 3.247545 2.135618 21 H 5.527980 4.499513 3.679237 3.189705 2.119717 22 H 2.875712 4.325862 3.247538 3.735193 3.348016 23 H 4.499507 5.527957 3.189714 3.679252 3.325426 11 12 13 14 15 11 C 0.000000 12 C 1.510489 0.000000 13 C 2.596085 1.560026 0.000000 14 H 4.406756 4.668703 4.189457 0.000000 15 H 3.412174 4.189458 4.668715 2.721293 0.000000 16 H 1.088427 2.220756 3.575571 5.147951 3.578107 17 H 2.112267 3.499590 4.018263 4.209992 3.304872 18 H 3.406542 4.018263 3.499590 3.304850 4.209989 19 H 3.945874 3.575571 2.220756 3.578087 5.147949 20 H 3.348027 2.198681 1.097646 4.015270 4.738514 21 H 3.325414 2.189099 1.099174 5.177646 5.749775 22 H 2.135618 1.097646 2.198682 4.738483 4.015252 23 H 2.119718 1.099173 2.189099 5.749766 5.177646 16 17 18 19 20 16 H 0.000000 17 H 2.440703 0.000000 18 H 4.305722 2.499516 0.000000 19 H 5.033860 4.305723 2.440703 0.000000 20 H 4.251861 4.801764 4.152326 2.523304 0.000000 21 H 4.238017 4.738864 4.088342 2.529064 1.734032 22 H 2.523309 4.152320 4.801749 4.251848 2.326484 23 H 2.529058 4.088350 4.738881 4.238030 2.889922 21 22 23 21 H 0.000000 22 H 2.889934 0.000000 23 H 2.297380 1.734031 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): 1.0937291 0.7169752 0.5937477 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.4680823624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.90D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000193 0.000000 0.000233 Rot= 1.000000 0.000000 0.000089 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707732073 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-01 1.13D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.09D-03 7.59D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-05 8.30D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.45D-08 3.02D-05. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-11 7.94D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.61D-14 3.02D-08. 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 0.001153690 -0.000011234 -0.000793766 2 6 0.001153703 0.000011223 -0.000793774 3 6 0.000340027 0.000010525 -0.000306078 4 8 -0.000133850 0.000000005 -0.000077616 5 6 0.000340017 -0.000010525 -0.000306071 6 8 0.000072290 -0.000017340 -0.000202795 7 8 0.000072283 0.000017345 -0.000202786 8 6 -0.000055959 0.000017340 0.000227668 9 6 -0.000055920 -0.000017339 0.000227649 10 6 -0.000580352 0.000000105 0.000453251 11 6 -0.000580390 -0.000000103 0.000453268 12 6 -0.000816053 0.000002115 0.000580657 13 6 -0.000816135 -0.000002114 0.000580691 14 1 0.000140016 0.000008022 -0.000077662 15 1 0.000140018 -0.000008024 -0.000077662 16 1 -0.000059538 -0.000000452 0.000045369 17 1 0.000020150 -0.000000761 0.000011244 18 1 0.000020159 0.000000762 0.000011242 19 1 -0.000059531 0.000000452 0.000045366 20 1 -0.000072215 0.000004428 0.000058178 21 1 -0.000075116 -0.000002235 0.000042730 22 1 -0.000072200 -0.000004436 0.000058160 23 1 -0.000075094 0.000002244 0.000042735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153703 RMS 0.000335265 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 = 0.000000041 at pt 37 Maximum DWI gradient std dev = 0.006243940 at pt 96 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 8.36752 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845077 -0.668963 -1.500419 2 6 0 0.845087 0.668965 -1.500418 3 6 0 1.576612 1.132692 -0.292913 4 8 0 2.003178 -0.000009 0.403121 5 6 0 1.576596 -1.132702 -0.292914 6 8 0 1.799394 2.244472 0.098157 7 8 0 1.799363 -2.244486 0.098154 8 6 0 -2.413819 0.731978 -0.651377 9 6 0 -2.413819 -0.731957 -0.651383 10 6 0 -1.883539 -1.428973 0.366831 11 6 0 -1.883535 1.428986 0.366841 12 6 0 -1.312792 0.780027 1.605670 13 6 0 -1.312807 -0.780025 1.605670 14 1 0 0.410167 -1.360619 -2.208089 15 1 0 0.410185 1.360628 -2.208088 16 1 0 -1.876123 2.517105 0.341939 17 1 0 -2.840602 1.249851 -1.507522 18 1 0 -2.840598 -1.249823 -1.507535 19 1 0 -1.876128 -2.517092 0.341921 20 1 0 -0.297235 -1.162667 1.770952 21 1 0 -1.885085 -1.149075 2.468502 22 1 0 -0.297209 1.162651 1.770931 23 1 0 -1.885045 1.149088 2.468513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337928 0.000000 3 C 2.288924 1.486015 0.000000 4 O 2.326405 2.326405 1.396220 0.000000 5 C 1.486015 2.288925 2.265394 1.396220 0.000000 6 O 3.457495 2.438928 1.199426 2.274252 3.407034 7 O 2.438928 3.457495 3.407034 2.274252 1.199426 8 C 3.647453 3.368280 4.026488 4.599742 4.419156 9 C 3.368268 3.647452 4.419157 4.599737 4.026476 10 C 3.392577 3.915783 4.355460 4.141234 3.534907 11 C 3.915785 3.392589 3.534923 4.141241 4.355459 12 C 4.050156 3.783723 3.475290 3.612511 3.951167 13 C 3.783727 4.050168 3.951183 3.612521 3.475292 14 H 1.080895 2.192981 3.353371 3.347740 2.253974 15 H 2.192981 1.080895 2.253974 3.347740 3.353371 16 H 4.577144 3.770263 3.773727 4.624779 5.064129 17 H 4.155253 3.731190 4.582661 5.354896 5.163668 18 H 3.731173 4.155246 5.163664 5.354886 4.582644 19 H 3.770246 4.577137 5.064124 4.624767 3.773705 20 H 3.500069 3.919392 3.611026 2.917985 2.787774 21 H 4.841139 5.148925 4.981487 4.550246 4.428196 22 H 3.919357 3.500041 2.787750 2.917955 3.610990 23 H 5.148913 4.841132 4.428184 4.550225 4.981466 6 7 8 9 10 6 O 0.000000 7 O 4.488958 0.000000 8 C 4.538789 5.212681 0.000000 9 C 5.212687 4.538772 1.463934 0.000000 10 C 5.208683 3.781668 2.446968 1.343052 0.000000 11 C 3.781689 5.208678 1.343052 2.446968 2.857959 12 C 3.755382 4.594105 2.511738 2.931321 2.596181 13 C 4.594124 3.755377 2.931321 2.511738 1.510493 14 H 4.499490 2.833699 3.844114 3.285338 3.449054 15 H 2.833699 4.499490 3.285354 3.844117 4.435454 16 H 3.693668 6.020082 2.112457 3.439798 3.946164 17 H 5.009695 6.026431 1.087806 2.200609 3.406651 18 H 6.026431 5.009674 2.200609 1.087806 2.112180 19 H 6.020081 3.693639 3.439798 2.112457 1.088430 20 H 4.336207 2.892111 3.733267 3.245481 2.135143 21 H 5.541668 4.515931 3.681245 3.191744 2.120228 22 H 2.892102 4.336171 3.245472 3.733253 3.347305 23 H 4.515922 5.541644 3.191755 3.681261 3.326179 11 12 13 14 15 11 C 0.000000 12 C 1.510493 0.000000 13 C 2.596181 1.560053 0.000000 14 H 4.435451 4.700608 4.224984 0.000000 15 H 3.449070 4.224984 4.700622 2.721247 0.000000 16 H 1.088430 2.220765 3.575669 5.173636 3.614870 17 H 2.112180 3.499557 4.018273 4.227629 3.327263 18 H 3.406651 4.018274 3.499557 3.327240 4.227626 19 H 3.946164 3.575669 2.220765 3.614848 5.173634 20 H 3.347318 2.198349 1.097780 4.046279 4.764474 21 H 3.326165 2.189391 1.099172 5.213774 5.782505 22 H 2.135142 1.097780 2.198349 4.764439 4.046256 23 H 2.120229 1.099172 2.189391 5.782494 5.213773 16 17 18 19 20 16 H 0.000000 17 H 2.440627 0.000000 18 H 4.305869 2.499674 0.000000 19 H 5.034197 4.305869 2.440627 0.000000 20 H 4.251551 4.799724 4.150273 2.523787 0.000000 21 H 4.238304 4.740952 4.090479 2.528616 1.734367 22 H 2.523793 4.150265 4.799707 4.251537 2.325318 23 H 2.528610 4.090489 4.740971 4.238320 2.889974 21 22 23 21 H 0.000000 22 H 2.889988 0.000000 23 H 2.298163 1.734367 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): 1.0911783 0.7123314 0.5912886 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 777.3552371039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.95D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000177 0.000000 0.000238 Rot= 1.000000 0.000000 0.000090 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707955231 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-01 1.16D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D-03 7.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-05 8.35D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.51D-08 3.00D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.06D-11 8.05D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.75D-14 3.05D-08. 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 0.001011343 -0.000013014 -0.000692658 2 6 0.001011356 0.000013004 -0.000692668 3 6 0.000281950 0.000009529 -0.000269308 4 8 -0.000174581 0.000000005 -0.000060634 5 6 0.000281938 -0.000009528 -0.000269299 6 8 0.000059676 -0.000014911 -0.000195027 7 8 0.000059663 0.000014917 -0.000195014 8 6 -0.000033172 0.000014957 0.000205668 9 6 -0.000033127 -0.000014958 0.000205645 10 6 -0.000481354 0.000002195 0.000390477 11 6 -0.000481400 -0.000002195 0.000390496 12 6 -0.000716096 0.000002575 0.000518074 13 6 -0.000716193 -0.000002577 0.000518115 14 1 0.000126011 0.000008653 -0.000065852 15 1 0.000126013 -0.000008656 -0.000065853 16 1 -0.000048255 -0.000000240 0.000038544 17 1 0.000020100 -0.000001027 0.000011007 18 1 0.000020111 0.000001028 0.000011005 19 1 -0.000048247 0.000000239 0.000038541 20 1 -0.000064873 0.000004548 0.000053376 21 1 -0.000068016 -0.000001646 0.000036001 22 1 -0.000064855 -0.000004556 0.000053355 23 1 -0.000067992 0.000001657 0.000036009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011356 RMS 0.000292938 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 = 0.000000051 at pt 41 Maximum DWI gradient std dev = 0.007344612 at pt 143 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 8.64645 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861614 -0.668886 -1.512114 2 6 0 0.861623 0.668887 -1.512113 3 6 0 1.581157 1.132692 -0.297241 4 8 0 2.000901 -0.000009 0.402825 5 6 0 1.581141 -1.132702 -0.297242 6 8 0 1.800142 2.244485 0.095754 7 8 0 1.800111 -2.244499 0.095751 8 6 0 -2.414275 0.732101 -0.648198 9 6 0 -2.414274 -0.732080 -0.648205 10 6 0 -1.891127 -1.429091 0.373540 11 6 0 -1.891124 1.429103 0.373551 12 6 0 -1.324629 0.780041 1.614286 13 6 0 -1.324646 -0.780039 1.614287 14 1 0 0.433051 -1.360606 -2.223704 15 1 0 0.433071 1.360615 -2.223703 16 1 0 -1.885149 2.517253 0.349467 17 1 0 -2.836980 1.249918 -1.506398 18 1 0 -2.836974 -1.249890 -1.506412 19 1 0 -1.885152 -2.517240 0.349448 20 1 0 -0.309063 -1.162088 1.781647 21 1 0 -1.898815 -1.149444 2.475708 22 1 0 -0.309034 1.162069 1.781621 23 1 0 -1.898769 1.149459 2.475720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337773 0.000000 3 C 2.288961 1.486189 0.000000 4 O 2.326449 2.326449 1.396169 0.000000 5 C 1.486189 2.288961 2.265394 1.396169 0.000000 6 O 3.457428 2.438968 1.199368 2.274280 3.407022 7 O 2.438968 3.457428 3.407023 2.274280 1.199368 8 C 3.666137 3.388489 4.030771 4.597218 4.423122 9 C 3.388476 3.666135 4.423123 4.597212 4.030758 10 C 3.422161 3.941426 4.366856 4.146206 3.548865 11 C 3.941428 3.422174 3.548881 4.146213 4.366856 12 C 4.080861 3.816599 3.495982 3.624261 3.969386 13 C 3.816605 4.080875 3.969404 3.624273 3.495985 14 H 1.080974 2.192916 3.353497 3.347841 2.254175 15 H 2.192916 1.080974 2.254175 3.347841 3.353497 16 H 4.600182 3.798250 3.788208 4.630426 5.074995 17 H 4.166706 3.743968 4.582110 5.349069 5.163209 18 H 3.743948 4.166696 5.163203 5.349058 4.582091 19 H 3.798230 4.600173 5.074989 4.630412 3.788184 20 H 3.530240 3.946116 3.627770 2.930446 2.809895 21 H 4.873769 5.179678 5.000759 4.563533 4.449677 22 H 3.946074 3.530206 2.809867 2.930410 3.627727 23 H 5.179663 4.873759 4.449660 4.563508 5.000735 6 7 8 9 10 6 O 0.000000 7 O 4.488984 0.000000 8 C 4.538951 5.212932 0.000000 9 C 5.212937 4.538933 1.464182 0.000000 10 C 5.215151 3.790422 2.447118 1.342933 0.000000 11 C 3.790444 5.215146 1.342933 2.447118 2.858195 12 C 3.770243 4.606277 2.511664 2.931331 2.596273 13 C 4.606299 3.770239 2.931330 2.511664 1.510504 14 H 4.499501 2.833724 3.868968 3.314288 3.485997 15 H 2.833724 4.499501 3.314305 3.868971 4.464306 16 H 3.704072 6.026591 2.112363 3.439984 3.946422 17 H 5.005892 6.023325 1.087806 2.200794 3.406742 18 H 6.023324 5.005869 2.200794 1.087806 2.112098 19 H 6.026590 3.704040 3.439984 2.112363 1.088432 20 H 4.346920 2.909033 3.731490 3.243609 2.134709 21 H 5.555647 4.532703 3.683028 3.193543 2.120701 22 H 2.909020 4.346879 3.243598 3.731473 3.346613 23 H 4.532688 5.555620 3.193556 3.683048 3.326881 11 12 13 14 15 11 C 0.000000 12 C 1.510504 0.000000 13 C 2.596273 1.560079 0.000000 14 H 4.464304 4.733073 4.261072 0.000000 15 H 3.486015 4.261072 4.733089 2.721221 0.000000 16 H 1.088432 2.220778 3.575761 5.199333 3.651460 17 H 2.112098 3.499522 4.018277 4.245288 3.349628 18 H 3.406742 4.018278 3.499522 3.349602 4.245283 19 H 3.946422 3.575761 2.220778 3.651436 5.199329 20 H 3.346629 2.198010 1.097898 4.078355 4.791411 21 H 3.326865 2.189668 1.099170 5.250397 5.815715 22 H 2.134708 1.097898 2.198011 4.791369 4.078328 23 H 2.120702 1.099170 2.189668 5.815703 5.250394 16 17 18 19 20 16 H 0.000000 17 H 2.440564 0.000000 18 H 4.305998 2.499808 0.000000 19 H 5.034493 4.305998 2.440565 0.000000 20 H 4.251204 4.797851 4.148418 2.524221 0.000000 21 H 4.238602 4.742811 4.092372 2.528247 1.734702 22 H 2.524228 4.148409 4.797831 4.251186 2.324157 23 H 2.528240 4.092383 4.742834 4.238620 2.890009 21 22 23 21 H 0.000000 22 H 2.890026 0.000000 23 H 2.298903 1.734702 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): 1.0886775 0.7078394 0.5889014 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 776.2745126958 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= -0.000158 0.000000 0.000242 Rot= 1.000000 0.000000 0.000092 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708149727 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-01 1.34D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-01 1.19D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D-03 7.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-05 8.39D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.57D-08 2.97D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.15D-11 8.14D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.87D-14 3.09D-08. 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 0.000880171 -0.000014385 -0.000600653 2 6 0.000880187 0.000014377 -0.000600663 3 6 0.000229665 0.000008691 -0.000235785 4 8 -0.000203728 0.000000006 -0.000050196 5 6 0.000229650 -0.000008689 -0.000235775 6 8 0.000043168 -0.000013179 -0.000182640 7 8 0.000043147 0.000013184 -0.000182623 8 6 -0.000007674 0.000013288 0.000182627 9 6 -0.000007618 -0.000013289 0.000182600 10 6 -0.000397097 0.000004049 0.000336262 11 6 -0.000397154 -0.000004049 0.000336285 12 6 -0.000622506 0.000002860 0.000458679 13 6 -0.000622621 -0.000002865 0.000458727 14 1 0.000112722 0.000009336 -0.000054845 15 1 0.000112724 -0.000009338 -0.000054846 16 1 -0.000038925 -0.000000151 0.000032717 17 1 0.000020492 -0.000001312 0.000010672 18 1 0.000020505 0.000001314 0.000010670 19 1 -0.000038915 0.000000149 0.000032713 20 1 -0.000057679 0.000004416 0.000047966 21 1 -0.000060443 -0.000001182 0.000030077 22 1 -0.000057656 -0.000004425 0.000047943 23 1 -0.000060415 0.000001194 0.000030087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880187 RMS 0.000254413 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 = 0.000000064 at pt 47 Maximum DWI gradient std dev = 0.008777352 at pt 144 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 8.92537 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878149 -0.668815 -1.523837 2 6 0 0.878159 0.668816 -1.523837 3 6 0 1.585397 1.132697 -0.301590 4 8 0 1.997937 -0.000009 0.402648 5 6 0 1.585380 -1.132707 -0.301591 6 8 0 1.800727 2.244508 0.093197 7 8 0 1.800695 -2.244522 0.093195 8 6 0 -2.414284 0.732215 -0.644995 9 6 0 -2.414281 -0.732194 -0.645003 10 6 0 -1.898299 -1.429199 0.380232 11 6 0 -1.898297 1.429211 0.380244 12 6 0 -1.336451 0.780053 1.623059 13 6 0 -1.336470 -0.780051 1.623061 14 1 0 0.456275 -1.360601 -2.239464 15 1 0 0.456294 1.360609 -2.239463 16 1 0 -1.893589 2.517385 0.356883 17 1 0 -2.832711 1.249975 -1.505324 18 1 0 -2.832702 -1.249947 -1.505339 19 1 0 -1.893589 -2.517373 0.356862 20 1 0 -0.320952 -1.161500 1.792857 21 1 0 -1.912848 -1.149803 2.482852 22 1 0 -0.320919 1.161478 1.792825 23 1 0 -1.912794 1.149821 2.482866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337631 0.000000 3 C 2.289002 1.486357 0.000000 4 O 2.326493 2.326493 1.396124 0.000000 5 C 1.486357 2.289003 2.265404 1.396123 0.000000 6 O 3.457369 2.439003 1.199312 2.274314 3.407024 7 O 2.439003 3.457369 3.407024 2.274314 1.199312 8 C 3.684476 3.408308 4.034323 4.593626 4.426418 9 C 3.408294 3.684474 4.426418 4.593619 4.034307 10 C 3.451424 3.966846 4.377708 4.150149 3.562136 11 C 3.966849 3.451439 3.562154 4.150158 4.377708 12 C 4.111767 3.849652 3.516507 3.635387 3.987484 13 C 3.849660 4.111784 3.987504 3.635402 3.516512 14 H 1.081049 2.192862 3.353626 3.347938 2.254367 15 H 2.192862 1.081049 2.254367 3.347938 3.353626 16 H 4.622933 3.825820 3.801880 4.635012 5.085272 17 H 4.177629 3.756148 4.580656 5.342095 5.161945 18 H 3.756125 4.177617 5.161937 5.342081 4.580634 19 H 3.825798 4.622923 5.085264 4.634997 3.801853 20 H 3.561046 3.973460 3.644752 2.942617 2.832251 21 H 4.906585 5.210630 5.020024 4.576409 4.471132 22 H 3.973410 3.561004 2.832215 2.942573 3.644700 23 H 5.210612 4.906573 4.471111 4.576378 5.019996 6 7 8 9 10 6 O 0.000000 7 O 4.489030 0.000000 8 C 4.538532 5.212671 0.000000 9 C 5.212676 4.538513 1.464409 0.000000 10 C 5.221236 3.798645 2.447252 1.342818 0.000000 11 C 3.798669 5.221231 1.342818 2.447252 2.858409 12 C 3.785100 4.618466 2.511589 2.931333 2.596360 13 C 4.618490 3.785099 2.931332 2.511589 1.510519 14 H 4.499519 2.833740 3.893882 3.343246 3.523001 15 H 2.833740 4.499519 3.343266 3.893884 4.493322 16 H 3.713753 6.032663 2.112277 3.440154 3.946656 17 H 5.001311 6.019570 1.087806 2.200961 3.406819 18 H 6.019568 5.001286 2.200961 1.087806 2.112018 19 H 6.032661 3.713719 3.440154 2.112277 1.088435 20 H 4.357896 2.926291 3.729788 3.241835 2.134290 21 H 5.569779 4.549646 3.684679 3.195201 2.121152 22 H 2.926272 4.357847 3.241822 3.729767 3.345916 23 H 4.549626 5.569749 3.195216 3.684703 3.327555 11 12 13 14 15 11 C 0.000000 12 C 1.510519 0.000000 13 C 2.596360 1.560105 0.000000 14 H 4.493320 4.766062 4.297682 0.000000 15 H 3.523020 4.297680 4.766080 2.721209 0.000000 16 H 1.088435 2.220794 3.575846 5.225098 3.687966 17 H 2.112018 3.499485 4.018275 4.262804 3.371759 18 H 3.406819 4.018276 3.499485 3.371728 4.262797 19 H 3.946656 3.575846 2.220794 3.687938 5.225093 20 H 3.345934 2.197657 1.098003 4.111367 4.819207 21 H 3.327535 2.189938 1.099168 5.287481 5.849382 22 H 2.134289 1.098003 2.197658 4.819156 4.111333 23 H 2.121153 1.099168 2.189937 5.849369 5.287477 16 17 18 19 20 16 H 0.000000 17 H 2.440511 0.000000 18 H 4.306111 2.499921 0.000000 19 H 5.034758 4.306111 2.440511 0.000000 20 H 4.250812 4.796055 4.146662 2.524611 0.000000 21 H 4.238914 4.744537 4.094121 2.527934 1.735040 22 H 2.524620 4.146651 4.796030 4.250791 2.322978 23 H 2.527925 4.094135 4.744565 4.238936 2.890031 21 22 23 21 H 0.000000 22 H 2.890052 0.000000 23 H 2.299625 1.735039 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): 1.0862249 0.7035245 0.5866060 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 775.2309232081 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= -0.000134 0.000000 0.000245 Rot= 1.000000 0.000000 0.000094 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708318363 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= 2.28D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-01 1.22D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.16D-03 6.63D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.39D-05 8.42D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.62D-08 2.93D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.23D-11 8.22D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.98D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000762808 -0.000015454 -0.000519022 2 6 0.000762827 0.000015448 -0.000519035 3 6 0.000183547 0.000007928 -0.000206071 4 8 -0.000222516 0.000000007 -0.000045442 5 6 0.000183528 -0.000007926 -0.000206058 6 8 0.000023839 -0.000012211 -0.000167287 7 8 0.000023810 0.000012218 -0.000167264 8 6 0.000017782 0.000012402 0.000160352 9 6 0.000017851 -0.000012404 0.000160317 10 6 -0.000326425 0.000005819 0.000290073 11 6 -0.000326498 -0.000005821 0.000290103 12 6 -0.000536996 0.000002939 0.000403660 13 6 -0.000537136 -0.000002948 0.000403719 14 1 0.000100671 0.000010112 -0.000044817 15 1 0.000100674 -0.000010115 -0.000044818 16 1 -0.000031371 -0.000000161 0.000027797 17 1 0.000021139 -0.000001602 0.000010379 18 1 0.000021155 0.000001604 0.000010377 19 1 -0.000031359 0.000000159 0.000027792 20 1 -0.000050826 0.000003948 0.000042604 21 1 -0.000052870 -0.000000822 0.000025026 22 1 -0.000050796 -0.000003959 0.000042576 23 1 -0.000052838 0.000000837 0.000025040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762827 RMS 0.000220208 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 = 0.000000070 at pt 16 Maximum DWI gradient std dev = 0.010629175 at pt 144 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 9.20429 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894677 -0.668751 -1.535608 2 6 0 0.894687 0.668752 -1.535608 3 6 0 1.589291 1.132705 -0.305966 4 8 0 1.994277 -0.000008 0.402548 5 6 0 1.589274 -1.132716 -0.305967 6 8 0 1.801042 2.244537 0.090531 7 8 0 1.801010 -2.244551 0.090529 8 6 0 -2.413729 0.732319 -0.641797 9 6 0 -2.413725 -0.732298 -0.641805 10 6 0 -1.905055 -1.429296 0.386938 11 6 0 -1.905055 1.429309 0.386951 12 6 0 -1.348197 0.780065 1.631980 13 6 0 -1.348220 -0.780063 1.631984 14 1 0 0.479822 -1.360599 -2.255377 15 1 0 0.479843 1.360606 -2.255376 16 1 0 -1.901504 2.517504 0.364244 17 1 0 -2.827661 1.250023 -1.504332 18 1 0 -2.827647 -1.249995 -1.504349 19 1 0 -1.901500 -2.517491 0.364222 20 1 0 -0.332831 -1.160906 1.804490 21 1 0 -1.927052 -1.150160 2.489972 22 1 0 -0.332791 1.160880 1.804447 23 1 0 -1.926986 1.150182 2.489988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337502 0.000000 3 C 2.289050 1.486522 0.000000 4 O 2.326539 2.326539 1.396082 0.000000 5 C 1.486522 2.289051 2.265421 1.396082 0.000000 6 O 3.457321 2.439038 1.199257 2.274352 3.407036 7 O 2.439038 3.457322 3.407036 2.274353 1.199257 8 C 3.702356 3.427617 4.036986 4.588842 4.428902 9 C 3.427600 3.702352 4.428900 4.588834 4.036969 10 C 3.480390 3.992060 4.387986 4.153059 3.574691 11 C 3.992065 3.480407 3.574712 4.153069 4.387988 12 C 4.142844 3.882851 3.536782 3.645840 4.005384 13 C 3.882861 4.142865 4.005409 3.645858 3.536790 14 H 1.081122 2.192816 3.353757 3.348035 2.254554 15 H 2.192816 1.081122 2.254554 3.348036 3.353758 16 H 4.645458 3.853051 3.814773 4.638582 5.094979 17 H 4.187895 3.767589 4.578133 5.333840 5.159732 18 H 3.767561 4.187880 5.159721 5.333823 4.578107 19 H 3.853024 4.645445 5.094969 4.638563 3.814742 20 H 3.592387 4.001337 3.661862 2.954413 2.854699 21 H 4.939555 5.241750 5.039187 4.588791 4.492452 22 H 4.001274 3.592334 2.854652 2.954357 3.661798 23 H 5.241728 4.939538 4.492423 4.588752 5.039153 6 7 8 9 10 6 O 0.000000 7 O 4.489088 0.000000 8 C 4.537334 5.211725 0.000000 9 C 5.211729 4.537313 1.464617 0.000000 10 C 5.226860 3.806234 2.447371 1.342708 0.000000 11 C 3.806260 5.226856 1.342708 2.447371 2.858605 12 C 3.799796 4.630537 2.511513 2.931329 2.596439 13 C 4.630565 3.799797 2.931328 2.511513 1.510532 14 H 4.499546 2.833757 3.918747 3.372089 3.560083 15 H 2.833757 4.499546 3.372112 3.918749 4.522513 16 H 3.722670 6.038269 2.112198 3.440308 3.946867 17 H 4.995751 6.015000 1.087807 2.201112 3.406884 18 H 6.014995 4.995722 2.201112 1.087807 2.111940 19 H 6.038264 3.722631 3.440308 2.112198 1.088438 20 H 4.368994 2.943676 3.728103 3.240089 2.133863 21 H 5.583903 4.566559 3.686266 3.196793 2.121591 22 H 2.943648 4.368934 3.240073 3.728077 3.345199 23 H 4.566530 5.583867 3.196811 3.686295 3.328214 11 12 13 14 15 11 C 0.000000 12 C 1.510532 0.000000 13 C 2.596439 1.560127 0.000000 14 H 4.522512 4.799545 4.334781 0.000000 15 H 3.560105 4.334777 4.799567 2.721205 0.000000 16 H 1.088438 2.220810 3.575924 5.250981 3.724464 17 H 2.111940 3.499447 4.018267 4.280054 3.393505 18 H 3.406884 4.018268 3.499446 3.393468 4.280043 19 H 3.946867 3.575924 2.220810 3.724431 5.250974 20 H 3.345223 2.197292 1.098095 4.145214 4.847780 21 H 3.328189 2.190203 1.099164 5.325003 5.883487 22 H 2.133862 1.098096 2.197293 4.847717 4.145169 23 H 2.121594 1.099164 2.190202 5.883471 5.324996 16 17 18 19 20 16 H 0.000000 17 H 2.440461 0.000000 18 H 4.306208 2.500018 0.000000 19 H 5.034995 4.306209 2.440461 0.000000 20 H 4.250381 4.794273 4.144931 2.524959 0.000000 21 H 4.239237 4.746202 4.095807 2.527659 1.735379 22 H 2.524970 4.144917 4.794242 4.250354 2.321786 23 H 2.527648 4.095824 4.746237 4.239264 2.890046 21 22 23 21 H 0.000000 22 H 2.890072 0.000000 23 H 2.300342 1.735378 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): 1.0838208 0.6994138 0.5844235 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 774.2299486144 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000104 0.000000 0.000248 Rot= 1.000000 0.000000 0.000095 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708464277 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.60D-01 1.25D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-03 6.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-05 8.44D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-08 2.88D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.30D-11 8.28D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.08D-14 3.08D-08. 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 0.000661265 -0.000016371 -0.000448686 2 6 0.000661290 0.000016366 -0.000448702 3 6 0.000143441 0.000007239 -0.000180432 4 8 -0.000233791 0.000000008 -0.000044818 5 6 0.000143415 -0.000007235 -0.000180416 6 8 0.000002701 -0.000012001 -0.000150630 7 8 0.000002661 0.000012010 -0.000150600 8 6 0.000040407 0.000012196 0.000140517 9 6 0.000040496 -0.000012197 0.000140472 10 6 -0.000267124 0.000007477 0.000250857 11 6 -0.000267221 -0.000007481 0.000250896 12 6 -0.000460444 0.000002877 0.000354135 13 6 -0.000460620 -0.000002893 0.000354209 14 1 0.000090304 0.000011016 -0.000035825 15 1 0.000090309 -0.000011019 -0.000035825 16 1 -0.000025242 -0.000000217 0.000023652 17 1 0.000021795 -0.000001881 0.000010251 18 1 0.000021816 0.000001886 0.000010250 19 1 -0.000025225 0.000000214 0.000023645 20 1 -0.000044411 0.000003227 0.000037748 21 1 -0.000045746 -0.000000533 0.000020785 22 1 -0.000044370 -0.000003241 0.000037712 23 1 -0.000045706 0.000000553 0.000020807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661290 RMS 0.000190646 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 = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.012995506 at pt 192 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 9.48320 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911206 -0.668692 -1.547454 2 6 0 0.911217 0.668693 -1.547454 3 6 0 1.592788 1.132717 -0.310371 4 8 0 1.989895 -0.000008 0.402494 5 6 0 1.592771 -1.132727 -0.310371 6 8 0 1.800961 2.244568 0.087804 7 8 0 1.800928 -2.244582 0.087803 8 6 0 -2.412535 0.732415 -0.638606 9 6 0 -2.412528 -0.732394 -0.638616 10 6 0 -1.911363 -1.429384 0.393673 11 6 0 -1.911366 1.429396 0.393686 12 6 0 -1.359778 0.780074 1.641032 13 6 0 -1.359807 -0.780073 1.641038 14 1 0 0.503722 -1.360598 -2.271470 15 1 0 0.503744 1.360606 -2.271470 16 1 0 -1.908890 2.517609 0.371579 17 1 0 -2.821757 1.250066 -1.503418 18 1 0 -2.821737 -1.250038 -1.503439 19 1 0 -1.908880 -2.517597 0.371553 20 1 0 -0.344605 -1.160316 1.816470 21 1 0 -1.941288 -1.150512 2.497078 22 1 0 -0.344554 1.160283 1.816413 23 1 0 -1.941204 1.150540 2.497098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337384 0.000000 3 C 2.289105 1.486684 0.000000 4 O 2.326586 2.326586 1.396043 0.000000 5 C 1.486685 2.289105 2.265444 1.396043 0.000000 6 O 3.457285 2.439077 1.199205 2.274390 3.407053 7 O 2.439077 3.457285 3.407053 2.274390 1.199205 8 C 3.719725 3.446359 4.038638 4.582764 4.430459 9 C 3.446338 3.719719 4.430456 4.582753 4.038617 10 C 3.509062 4.017070 4.397626 4.154877 3.586451 11 C 4.017077 3.509084 3.586476 4.154890 4.397629 12 C 4.174055 3.916155 3.556681 3.655518 4.022975 13 C 3.916169 4.174081 4.023006 3.655543 3.556695 14 H 1.081193 2.192777 3.353892 3.348134 2.254742 15 H 2.192777 1.081193 2.254742 3.348134 3.353893 16 H 4.667777 3.879972 3.826844 4.641107 5.104081 17 H 4.197449 3.778231 4.574423 5.324207 5.156464 18 H 3.778195 4.197429 5.156448 5.324186 4.574390 19 H 3.879938 4.667759 5.104066 4.641083 3.826806 20 H 3.624188 4.029683 3.678987 2.965726 2.877089 21 H 4.972636 5.273000 5.058122 4.600559 4.513497 22 H 4.029601 3.624117 2.877024 2.965653 3.678904 23 H 5.272973 4.972613 4.513458 4.600507 5.058079 6 7 8 9 10 6 O 0.000000 7 O 4.489150 0.000000 8 C 4.535176 5.209937 0.000000 9 C 5.209940 4.535152 1.464808 0.000000 10 C 5.231905 3.813031 2.447478 1.342602 0.000000 11 C 3.813061 5.231902 1.342602 2.447478 2.858781 12 C 3.814122 4.642319 2.511438 2.931320 2.596509 13 C 4.642353 3.814127 2.931319 2.511437 1.510543 14 H 4.499581 2.833785 3.943539 3.400789 3.597270 15 H 2.833785 4.499581 3.400817 3.943539 4.551898 16 H 3.730693 6.043322 2.112120 3.440445 3.947056 17 H 4.989042 6.009473 1.087808 2.201249 3.406938 18 H 6.009464 4.989007 2.201249 1.087808 2.111866 19 H 6.043314 3.730646 3.440446 2.112121 1.088440 20 H 4.380065 2.960951 3.726414 3.238344 2.133420 21 H 5.597821 4.583206 3.687818 3.198354 2.122023 22 H 2.960912 4.379988 3.238323 3.726380 3.344467 23 H 4.583164 5.597777 3.198378 3.687857 3.328858 11 12 13 14 15 11 C 0.000000 12 C 1.510543 0.000000 13 C 2.596509 1.560147 0.000000 14 H 4.551898 4.833506 4.372353 0.000000 15 H 3.597297 4.372346 4.833534 2.721204 0.000000 16 H 1.088440 2.220825 3.575993 5.277016 3.761007 17 H 2.111866 3.499406 4.018254 4.297009 3.414833 18 H 3.406938 4.018255 3.499406 3.414787 4.296994 19 H 3.947056 3.575993 2.220825 3.760966 5.277005 20 H 3.344497 2.196923 1.098178 4.179836 4.877089 21 H 3.328826 2.190464 1.099159 5.362953 5.918019 22 H 2.133418 1.098179 2.196924 4.877008 4.179777 23 H 2.122025 1.099159 2.190463 5.918000 5.362942 16 17 18 19 20 16 H 0.000000 17 H 2.440411 0.000000 18 H 4.306292 2.500104 0.000000 19 H 5.035206 4.306292 2.440412 0.000000 20 H 4.249921 4.792482 4.143191 2.525263 0.000000 21 H 4.239565 4.747839 4.097466 2.527415 1.735719 22 H 2.525277 4.143172 4.792442 4.249887 2.320599 23 H 2.527400 4.097488 4.747884 4.239601 2.890058 21 22 23 21 H 0.000000 22 H 2.890093 0.000000 23 H 2.301052 1.735718 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): 1.0814684 0.6955378 0.5823771 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 773.2778356671 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000068 0.000000 0.000248 Rot= 1.000000 0.000000 0.000095 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708590756 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= 2.28D-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= 1.61D-01 1.27D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-03 6.76D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-05 8.46D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.71D-08 2.83D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.37D-11 8.33D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.16D-14 3.04D-08. 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 0.000576525 -0.000017246 -0.000389867 2 6 0.000576558 0.000017243 -0.000389887 3 6 0.000108803 0.000006710 -0.000158881 4 8 -0.000241574 0.000000011 -0.000046496 5 6 0.000108766 -0.000006702 -0.000158860 6 8 -0.000019495 -0.000012499 -0.000134127 7 8 -0.000019551 0.000012510 -0.000134087 8 6 0.000058361 0.000012401 0.000124200 9 6 0.000058483 -0.000012402 0.000124138 10 6 -0.000216902 0.000008871 0.000217567 11 6 -0.000217036 -0.000008879 0.000217618 12 6 -0.000392494 0.000002767 0.000310611 13 6 -0.000392728 -0.000002794 0.000310708 14 1 0.000081841 0.000012071 -0.000027770 15 1 0.000081848 -0.000012075 -0.000027770 16 1 -0.000020203 -0.000000273 0.000020194 17 1 0.000022216 -0.000002133 0.000010339 18 1 0.000022246 0.000002140 0.000010339 19 1 -0.000020180 0.000000269 0.000020185 20 1 -0.000038528 0.000002404 0.000033682 21 1 -0.000039268 -0.000000289 0.000017248 22 1 -0.000038469 -0.000002422 0.000033635 23 1 -0.000039217 0.000000316 0.000017280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576558 RMS 0.000165787 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 = 0.000000072 at pt 81 Maximum DWI gradient std dev = 0.015988561 at pt 192 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27890 NET REACTION COORDINATE UP TO THIS POINT = 9.76209 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927770 -0.668638 -1.559413 2 6 0 0.927782 0.668639 -1.559414 3 6 0 1.595823 1.132729 -0.314804 4 8 0 1.984722 -0.000008 0.402478 5 6 0 1.595804 -1.132739 -0.314803 6 8 0 1.800341 2.244598 0.085066 7 8 0 1.800306 -2.244611 0.085065 8 6 0 -2.410679 0.732503 -0.635401 9 6 0 -2.410667 -0.732482 -0.635413 10 6 0 -1.917149 -1.429462 0.400432 11 6 0 -1.917157 1.429474 0.400448 12 6 0 -1.371057 0.780083 1.650179 13 6 0 -1.371094 -0.780081 1.650188 14 1 0 0.528050 -1.360598 -2.287794 15 1 0 0.528074 1.360605 -2.287796 16 1 0 -1.915677 2.517701 0.378883 17 1 0 -2.815017 1.250106 -1.502537 18 1 0 -2.814986 -1.250077 -1.502563 19 1 0 -1.915657 -2.517689 0.378852 20 1 0 -0.356135 -1.159746 1.828729 21 1 0 -1.955387 -1.150853 2.504160 22 1 0 -0.356069 1.159703 1.828649 23 1 0 -1.955275 1.150890 2.504185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337277 0.000000 3 C 2.289164 1.486846 0.000000 4 O 2.326635 2.326635 1.396005 0.000000 5 C 1.486847 2.289164 2.265468 1.396005 0.000000 6 O 3.457258 2.439122 1.199156 2.274423 3.407071 7 O 2.439122 3.457258 3.407071 2.274423 1.199156 8 C 3.736607 3.464564 4.039186 4.575294 4.431006 9 C 3.464537 3.736598 4.431001 4.575279 4.039159 10 C 3.537429 4.041863 4.406513 4.155471 3.597283 11 C 4.041872 3.537457 3.597314 4.155488 4.406519 12 C 4.205338 3.949502 3.576016 3.664226 4.040087 13 C 3.949523 4.205373 4.040128 3.664259 3.576037 14 H 1.081260 2.192744 3.354029 3.348233 2.254931 15 H 2.192744 1.081260 2.254931 3.348233 3.354029 16 H 4.689876 3.906570 3.837966 4.642470 5.112476 17 H 4.206337 3.788125 4.569464 5.313131 5.152088 18 H 3.788077 4.206307 5.152065 5.313102 4.569422 19 H 3.906525 4.689852 5.112456 4.642438 3.837916 20 H 3.656378 4.058441 3.695987 2.976373 2.899229 21 H 5.005771 5.304323 5.076652 4.611504 4.534075 22 H 4.058329 3.656281 2.899138 2.976272 3.695874 23 H 5.304287 5.005739 4.534019 4.611433 5.076595 6 7 8 9 10 6 O 0.000000 7 O 4.489208 0.000000 8 C 4.531908 5.207175 0.000000 9 C 5.207176 4.531878 1.464985 0.000000 10 C 5.236210 3.818821 2.447573 1.342503 0.000000 11 C 3.818858 5.236210 1.342503 2.447573 2.858936 12 C 3.827812 4.653589 2.511364 2.931309 2.596569 13 C 4.653632 3.827823 2.931308 2.511364 1.510550 14 H 4.499625 2.833827 3.968325 3.429425 3.634597 15 H 2.833827 4.499625 3.429460 3.968323 4.581502 16 H 3.737606 6.047683 2.112045 3.440567 3.947222 17 H 4.981067 6.002894 1.087809 2.201377 3.406984 18 H 6.002879 4.981022 2.201377 1.087809 2.111795 19 H 6.047671 3.737547 3.440568 2.112045 1.088442 20 H 4.390934 2.977840 3.724740 3.236611 2.132966 21 H 5.611291 4.599299 3.689330 3.199879 2.122441 22 H 2.977781 4.390830 3.236582 3.724693 3.343733 23 H 4.599237 5.611234 3.199912 3.689383 3.329481 11 12 13 14 15 11 C 0.000000 12 C 1.510550 0.000000 13 C 2.596569 1.560164 0.000000 14 H 4.581504 4.867931 4.410380 0.000000 15 H 3.634632 4.410368 4.867966 2.721203 0.000000 16 H 1.088442 2.220838 3.576054 5.303223 3.797627 17 H 2.111795 3.499366 4.018240 4.313758 3.435856 18 H 3.406984 4.018241 3.499365 3.435796 4.313735 19 H 3.947222 3.576054 2.220839 3.797574 5.303207 20 H 3.343775 2.196561 1.098254 4.215197 4.907115 21 H 3.329437 2.190716 1.099153 5.401322 5.952969 22 H 2.132963 1.098255 2.196563 4.907004 4.215115 23 H 2.122445 1.099152 2.190714 5.952944 5.401304 16 17 18 19 20 16 H 0.000000 17 H 2.440359 0.000000 18 H 4.306362 2.500183 0.000000 19 H 5.035391 4.306362 2.440360 0.000000 20 H 4.249452 4.790701 4.141450 2.525522 0.000000 21 H 4.239890 4.749440 4.099095 2.527203 1.736057 22 H 2.525541 4.141425 4.790646 4.249404 2.319449 23 H 2.527182 4.099125 4.749502 4.239939 2.890074 21 22 23 21 H 0.000000 22 H 2.890121 0.000000 23 H 2.301742 1.736055 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): 1.0791734 0.6919326 0.5804935 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 772.3820987414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000023 0.000000 0.000246 Rot= 1.000000 0.000000 0.000091 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708701031 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-01 1.29D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-03 7.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.43D-05 8.47D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.74D-08 2.78D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.43D-11 8.37D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.24D-14 2.99D-08. 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 0.000508275 -0.000018195 -0.000341831 2 6 0.000508320 0.000018195 -0.000341857 3 6 0.000078877 0.000006608 -0.000141229 4 8 -0.000249802 0.000000016 -0.000049064 5 6 0.000078825 -0.000006598 -0.000141200 6 8 -0.000042298 -0.000013712 -0.000118892 7 8 -0.000042382 0.000013730 -0.000118837 8 6 0.000071240 0.000012734 0.000111709 9 6 0.000071412 -0.000012736 0.000111621 10 6 -0.000173674 0.000009833 0.000189492 11 6 -0.000173865 -0.000009847 0.000189561 12 6 -0.000332170 0.000002686 0.000273015 13 6 -0.000332496 -0.000002732 0.000273149 14 1 0.000075299 0.000013290 -0.000020494 15 1 0.000075309 -0.000013295 -0.000020493 16 1 -0.000016009 -0.000000308 0.000017360 17 1 0.000022214 -0.000002318 0.000010530 18 1 0.000022257 0.000002330 0.000010533 19 1 -0.000015976 0.000000303 0.000017348 20 1 -0.000033318 0.000001629 0.000030489 21 1 -0.000033437 -0.000000075 0.000014307 22 1 -0.000033231 -0.000001652 0.000030425 23 1 -0.000033369 0.000000114 0.000014358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508320 RMS 0.000145465 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 = 0.000000068 at pt 93 Maximum DWI gradient std dev = 0.019701725 at pt 288 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27888 NET REACTION COORDINATE UP TO THIS POINT = 10.04098 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944412 -0.668589 -1.571524 2 6 0 0.944427 0.668590 -1.571526 3 6 0 1.598313 1.132741 -0.319255 4 8 0 1.978637 -0.000008 0.402515 5 6 0 1.598292 -1.132750 -0.319253 6 8 0 1.799031 2.244622 0.082362 7 8 0 1.798993 -2.244634 0.082363 8 6 0 -2.408179 0.732585 -0.632139 9 6 0 -2.408160 -0.732564 -0.632155 10 6 0 -1.922305 -1.429530 0.407197 11 6 0 -1.922321 1.429541 0.407217 12 6 0 -1.381846 0.780090 1.659364 13 6 0 -1.381897 -0.780090 1.659379 14 1 0 0.552909 -1.360599 -2.304404 15 1 0 0.552937 1.360606 -2.304407 16 1 0 -1.921740 2.517780 0.386128 17 1 0 -2.807535 1.250144 -1.501608 18 1 0 -2.807486 -1.250115 -1.501642 19 1 0 -1.921703 -2.517769 0.386089 20 1 0 -0.367242 -1.159215 1.841190 21 1 0 -1.969141 -1.151169 2.511183 22 1 0 -0.367149 1.159155 1.841073 23 1 0 -1.968982 1.151221 2.511218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337179 0.000000 3 C 2.289225 1.487006 0.000000 4 O 2.326682 2.326683 1.395965 0.000000 5 C 1.487007 2.289226 2.265491 1.395964 0.000000 6 O 3.457240 2.439174 1.199109 2.274449 3.407085 7 O 2.439174 3.457240 3.407086 2.274449 1.199109 8 C 3.753079 3.482314 4.038565 4.566328 4.430484 9 C 3.482276 3.753064 4.430474 4.566307 4.038529 10 C 3.565450 4.066399 4.414490 4.154624 3.606995 11 C 4.066414 3.565489 3.607037 4.154648 4.414500 12 C 4.236600 3.982791 3.594530 3.671657 4.056489 13 C 3.982823 4.236650 4.056546 3.671705 3.594563 14 H 1.081325 2.192715 3.354165 3.348330 2.255119 15 H 2.192715 1.081325 2.255119 3.348330 3.354166 16 H 4.711706 3.932788 3.847944 4.642463 5.120016 17 H 4.214680 3.797408 4.563249 5.300566 5.146597 18 H 3.797341 4.214637 5.146563 5.300524 4.563190 19 H 3.932726 4.711670 5.119985 4.642418 3.847876 20 H 3.688870 4.087539 3.712680 2.986083 2.920879 21 H 5.038866 5.335627 5.094542 4.621320 4.553931 22 H 4.087378 3.688728 2.920746 2.985937 3.712519 23 H 5.335575 5.038818 4.553847 4.621218 5.094462 6 7 8 9 10 6 O 0.000000 7 O 4.489256 0.000000 8 C 4.527403 5.203330 0.000000 9 C 5.203328 4.527364 1.465149 0.000000 10 C 5.239585 3.823346 2.447659 1.342411 0.000000 11 C 3.823395 5.239587 1.342411 2.447659 2.859070 12 C 3.840542 4.664078 2.511295 2.931297 2.596621 13 C 4.664136 3.840564 2.931296 2.511295 1.510554 14 H 4.499676 2.833884 3.993236 3.458146 3.672086 15 H 2.833884 4.499676 3.458193 3.993230 4.611342 16 H 3.743130 6.051175 2.111969 3.440675 3.947366 17 H 4.971759 5.995210 1.087809 2.201496 3.407025 18 H 5.995186 4.971699 2.201496 1.087809 2.111729 19 H 6.051154 3.743051 3.440675 2.111969 1.088444 20 H 4.401399 2.994024 3.723129 3.234936 2.132517 21 H 5.624027 4.614506 3.690767 3.201335 2.122837 22 H 2.993933 4.401251 3.234894 3.723061 3.343022 23 H 4.614411 5.623950 3.201382 3.690843 3.330069 11 12 13 14 15 11 C 0.000000 12 C 1.510554 0.000000 13 C 2.596620 1.560180 0.000000 14 H 4.611348 4.902783 4.448824 0.000000 15 H 3.672133 4.448805 4.902832 2.721204 0.000000 16 H 1.088444 2.220852 3.576108 5.329603 3.834326 17 H 2.111729 3.499326 4.018225 4.330479 3.456799 18 H 3.407025 4.018227 3.499326 3.456717 4.330444 19 H 3.947366 3.576108 2.220853 3.834253 5.329578 20 H 3.343083 2.196220 1.098324 4.251256 4.937834 21 H 3.330005 2.190953 1.099148 5.440080 5.988306 22 H 2.132513 1.098325 2.196223 4.937676 4.251135 23 H 2.122842 1.099147 2.190950 5.988271 5.440052 16 17 18 19 20 16 H 0.000000 17 H 2.440303 0.000000 18 H 4.306421 2.500260 0.000000 19 H 5.035549 4.306421 2.440304 0.000000 20 H 4.248996 4.788981 4.139756 2.525735 0.000000 21 H 4.240200 4.750969 4.100656 2.527028 1.736386 22 H 2.525763 4.139719 4.788901 4.248927 2.318370 23 H 2.526999 4.100699 4.751058 4.240271 2.890091 21 22 23 21 H 0.000000 22 H 2.890159 0.000000 23 H 2.302391 1.736383 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): 1.0769443 0.6886420 0.5788040 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 771.5520073576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000032 0.000000 0.000241 Rot= 1.000000 0.000000 0.000082 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708798121 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-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= 1.62D-01 1.31D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-03 7.47D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D-05 8.48D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D-08 2.72D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.48D-11 8.41D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.32D-14 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454723 -0.000019363 -0.000303196 2 6 0.000454787 0.000019367 -0.000303231 3 6 0.000053092 0.000006686 -0.000126968 4 8 -0.000261242 0.000000023 -0.000051794 5 6 0.000053015 -0.000006667 -0.000126927 6 8 -0.000065402 -0.000015308 -0.000105504 7 8 -0.000065529 0.000015336 -0.000105423 8 6 0.000079939 0.000012566 0.000102336 9 6 0.000080195 -0.000012569 0.000102206 10 6 -0.000135893 0.000010231 0.000165836 11 6 -0.000136179 -0.000010256 0.000165932 12 6 -0.000278518 0.000002619 0.000241183 13 6 -0.000278998 -0.000002696 0.000241380 14 1 0.000070532 0.000014707 -0.000013758 15 1 0.000070548 -0.000014716 -0.000013756 16 1 -0.000012452 -0.000000261 0.000015160 17 1 0.000021843 -0.000002443 0.000010820 18 1 0.000021909 0.000002463 0.000010829 19 1 -0.000012403 0.000000252 0.000015143 20 1 -0.000028860 0.000001041 0.000027971 21 1 -0.000028239 0.000000120 0.000011899 22 1 -0.000028722 -0.000001073 0.000027878 23 1 -0.000028145 -0.000000060 0.000011984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454787 RMS 0.000129346 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 = 0.000000058 at pt 109 Maximum DWI gradient std dev = 0.024247986 at pt 287 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27886 NET REACTION COORDINATE UP TO THIS POINT = 10.31984 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961159 -0.668543 -1.583803 2 6 0 0.961177 0.668545 -1.583807 3 6 0 1.600169 1.132751 -0.323705 4 8 0 1.971487 -0.000007 0.402641 5 6 0 1.600144 -1.132759 -0.323700 6 8 0 1.796888 2.244639 0.079733 7 8 0 1.796846 -2.244651 0.079738 8 6 0 -2.405063 0.732661 -0.628787 9 6 0 -2.405031 -0.732641 -0.628809 10 6 0 -1.926704 -1.429588 0.413931 11 6 0 -1.926733 1.429598 0.413958 12 6 0 -1.391934 0.780096 1.668517 13 6 0 -1.392009 -0.780098 1.668541 14 1 0 0.578384 -1.360602 -2.321322 15 1 0 0.578418 1.360609 -2.321330 16 1 0 -1.926932 2.517847 0.393270 17 1 0 -2.799430 1.250182 -1.500553 18 1 0 -2.799351 -1.250153 -1.500601 19 1 0 -1.926867 -2.517836 0.393218 20 1 0 -0.377722 -1.158739 1.853764 21 1 0 -1.982320 -1.151449 2.518099 22 1 0 -0.377585 1.158651 1.853585 23 1 0 -1.982084 1.151526 2.518150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337088 0.000000 3 C 2.289288 1.487163 0.000000 4 O 2.326728 2.326728 1.395921 0.000000 5 C 1.487163 2.289289 2.265510 1.395921 0.000000 6 O 3.457228 2.439232 1.199065 2.274465 3.407093 7 O 2.439232 3.457229 3.407094 2.274465 1.199065 8 C 3.769202 3.499678 4.036710 4.555748 4.428832 9 C 3.499623 3.769178 4.428814 4.555717 4.036658 10 C 3.593033 4.090596 4.421371 4.152075 3.615365 11 C 4.090620 3.593090 3.615425 4.152111 4.421389 12 C 4.267691 4.015867 3.611923 3.677445 4.071913 13 C 4.015917 4.267765 4.071997 3.677520 3.611976 14 H 1.081387 2.192692 3.354300 3.348423 2.255305 15 H 2.192692 1.081387 2.255304 3.348423 3.354301 16 H 4.733178 3.958526 3.856551 4.640835 5.126523 17 H 4.222614 3.806232 4.555791 5.286471 5.140004 18 H 3.806131 4.222546 5.139950 5.286407 4.555703 19 H 3.958433 4.733123 5.126475 4.640767 3.856451 20 H 3.721527 4.116857 3.728854 2.994529 2.941765 21 H 5.071772 5.366767 5.111521 4.629641 4.572769 22 H 4.116614 3.721310 2.941559 2.994305 3.728611 23 H 5.366689 5.071697 4.572639 4.629485 5.111402 6 7 8 9 10 6 O 0.000000 7 O 4.489289 0.000000 8 C 4.521557 5.198311 0.000000 9 C 5.198303 4.521502 1.465302 0.000000 10 C 5.241829 3.826335 2.447736 1.342326 0.000000 11 C 3.826402 5.241837 1.342326 2.447736 2.859186 12 C 3.851974 4.673503 2.511233 2.931288 2.596665 13 C 4.673586 3.852013 2.931286 2.511232 1.510557 14 H 4.499732 2.833951 4.018381 3.487076 3.709695 15 H 2.833951 4.499732 3.487145 4.018369 4.641389 16 H 3.746970 6.053611 2.111895 3.440770 3.947489 17 H 4.961088 5.986395 1.087808 2.201607 3.407061 18 H 5.986355 4.961000 2.201607 1.087809 2.111668 19 H 6.053577 3.746857 3.440770 2.111895 1.088445 20 H 4.411247 3.009173 3.721636 3.233375 2.132094 21 H 5.635730 4.628476 3.692083 3.202674 2.123200 22 H 3.009029 4.411025 3.233312 3.721532 3.342357 23 H 4.628326 5.635617 3.202745 3.692197 3.330609 11 12 13 14 15 11 C 0.000000 12 C 1.510557 0.000000 13 C 2.596665 1.560195 0.000000 14 H 4.641400 4.937972 4.487588 0.000000 15 H 3.709763 4.487556 4.938044 2.721212 0.000000 16 H 1.088445 2.220868 3.576157 5.356117 3.871050 17 H 2.111668 3.499290 4.018212 4.347354 3.477891 18 H 3.407061 4.018214 3.499289 3.477769 4.347298 19 H 3.947489 3.576157 2.220869 3.870943 5.356077 20 H 3.342450 2.195911 1.098387 4.287918 4.969178 21 H 3.330511 2.191167 1.099144 5.479138 6.023943 22 H 2.132087 1.098388 2.195915 4.968940 4.287731 23 H 2.123208 1.099142 2.191163 6.023892 5.479092 16 17 18 19 20 16 H 0.000000 17 H 2.440245 0.000000 18 H 4.306470 2.500334 0.000000 19 H 5.035683 4.306471 2.440246 0.000000 20 H 4.248574 4.787381 4.138165 2.525904 0.000000 21 H 4.240483 4.752374 4.102101 2.526898 1.736700 22 H 2.525947 4.138109 4.787259 4.248471 2.317390 23 H 2.526853 4.102165 4.752509 4.240590 2.890106 21 22 23 21 H 0.000000 22 H 2.890210 0.000000 23 H 2.302975 1.736697 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): 1.0747928 0.6857164 0.5773438 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 770.7985289521 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000098 0.000000 0.000232 Rot= 1.000000 0.000000 0.000069 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708884713 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-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= 1.62D-01 1.33D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.25D-03 7.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D-05 8.47D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-08 2.66D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.53D-11 8.45D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.39D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413006 -0.000020861 -0.000271406 2 6 0.000413100 0.000020870 -0.000271457 3 6 0.000030909 0.000007483 -0.000115501 4 8 -0.000276489 0.000000038 -0.000054572 5 6 0.000030794 -0.000007454 -0.000115441 6 8 -0.000088346 -0.000017386 -0.000094182 7 8 -0.000088544 0.000017434 -0.000094059 8 6 0.000086307 0.000012001 0.000095082 9 6 0.000086705 -0.000012008 0.000094881 10 6 -0.000102398 0.000010061 0.000146270 11 6 -0.000102842 -0.000010104 0.000146407 12 6 -0.000231017 0.000002600 0.000214392 13 6 -0.000231758 -0.000002731 0.000214697 14 1 0.000067166 0.000016262 -0.000007460 15 1 0.000067191 -0.000016277 -0.000007455 16 1 -0.000009425 -0.000000211 0.000013453 17 1 0.000021165 -0.000002464 0.000010892 18 1 0.000021268 0.000002496 0.000010911 19 1 -0.000009348 0.000000198 0.000013427 20 1 -0.000025267 0.000000824 0.000025684 21 1 -0.000023639 0.000000306 0.000009876 22 1 -0.000025038 -0.000000870 0.000025543 23 1 -0.000023501 -0.000000209 0.000010020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413100 RMS 0.000116924 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 = 0.000000048 at pt 125 Maximum DWI gradient std dev = 0.029543718 at pt 287 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27883 NET REACTION COORDINATE UP TO THIS POINT = 10.59867 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977994 -0.668501 -1.596215 2 6 0 0.978018 0.668504 -1.596222 3 6 0 1.601306 1.132759 -0.328121 4 8 0 1.963140 -0.000006 0.402897 5 6 0 1.601275 -1.132766 -0.328113 6 8 0 1.793806 2.244651 0.077216 7 8 0 1.793756 -2.244660 0.077225 8 6 0 -2.401340 0.732731 -0.625343 9 6 0 -2.401286 -0.732711 -0.625375 10 6 0 -1.930227 -1.429639 0.420583 11 6 0 -1.930279 1.429648 0.420622 12 6 0 -1.401132 0.780101 1.677556 13 6 0 -1.401250 -0.780106 1.677597 14 1 0 0.604486 -1.360611 -2.338508 15 1 0 0.604530 1.360618 -2.338521 16 1 0 -1.931132 2.517903 0.400262 17 1 0 -2.790792 1.250217 -1.499334 18 1 0 -2.790661 -1.250188 -1.499406 19 1 0 -1.931017 -2.517894 0.400185 20 1 0 -0.387398 -1.158328 1.866353 21 1 0 -1.994724 -1.151682 2.524847 22 1 0 -0.387183 1.158188 1.866063 23 1 0 -1.994351 1.151803 2.524926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337005 0.000000 3 C 2.289349 1.487313 0.000000 4 O 2.326768 2.326768 1.395875 0.000000 5 C 1.487314 2.289350 2.265525 1.395875 0.000000 6 O 3.457221 2.439292 1.199024 2.274472 3.407096 7 O 2.439292 3.457222 3.407096 2.274473 1.199023 8 C 3.784964 3.516645 4.033552 4.543442 4.425986 9 C 3.516559 3.784923 4.425956 4.543392 4.033473 10 C 3.620021 4.114316 4.426982 4.147586 3.622179 11 C 4.114355 3.620109 3.622272 4.147642 4.427013 12 C 4.298404 4.048510 3.627912 3.681257 4.086101 13 C 4.048593 4.298520 4.086233 3.681377 3.628001 14 H 1.081445 2.192674 3.354429 3.348505 2.255480 15 H 2.192675 1.081445 2.255480 3.348506 3.354431 16 H 4.754168 3.983639 3.863585 4.637373 5.131843 17 H 4.230203 3.814670 4.547094 5.270807 5.132312 18 H 3.814511 4.230093 5.132223 5.270705 4.546957 19 H 3.983493 4.754078 5.131764 4.637265 3.863429 20 H 3.754145 4.146215 3.744295 3.001407 2.961614 21 H 5.104280 5.397544 5.127332 4.636131 4.590310 22 H 4.145826 3.753795 2.961280 3.001047 3.743907 23 H 5.397421 5.104157 4.590098 4.635883 5.127145 6 7 8 9 10 6 O 0.000000 7 O 4.489311 0.000000 8 C 4.514282 5.192041 0.000000 9 C 5.192024 4.514201 1.465443 0.000000 10 C 5.242778 3.827558 2.447806 1.342249 0.000000 11 C 3.827658 5.242794 1.342249 2.447806 2.859287 12 C 3.861816 4.681619 2.511176 2.931280 2.596705 13 C 4.681747 3.861886 2.931277 2.511174 1.510560 14 H 4.499790 2.834021 4.043762 3.516212 3.747282 15 H 2.834021 4.499791 3.516316 4.043739 4.671529 16 H 3.748891 6.054845 2.111824 3.440853 3.947594 17 H 4.949035 5.976436 1.087807 2.201710 3.407093 18 H 5.976367 4.948900 2.201710 1.087808 2.111613 19 H 6.054787 3.748719 3.440854 2.111824 1.088446 20 H 4.420285 3.023000 3.720298 3.231966 2.131708 21 H 5.646143 4.640908 3.693243 3.203861 2.123522 22 H 3.022761 4.419933 3.231864 3.720131 3.341743 23 H 4.640661 5.645968 3.203975 3.693425 3.331098 11 12 13 14 15 11 C 0.000000 12 C 1.510559 0.000000 13 C 2.596704 1.560208 0.000000 14 H 4.671550 4.973322 4.526484 0.000000 15 H 3.747384 4.526429 4.973435 2.721229 0.000000 16 H 1.088446 2.220886 3.576203 5.382666 3.907662 17 H 2.111613 3.499256 4.018200 4.364465 3.499234 18 H 3.407093 4.018203 3.499255 3.499044 4.364372 19 H 3.947594 3.576203 2.220887 3.907496 5.382599 20 H 3.341891 2.195634 1.098442 4.324998 5.000998 21 H 3.330943 2.191356 1.099142 5.518312 6.059713 22 H 2.131698 1.098444 2.195640 5.000617 4.324696 23 H 2.123535 1.099139 2.191349 6.059635 5.518234 16 17 18 19 20 16 H 0.000000 17 H 2.440186 0.000000 18 H 4.306511 2.500405 0.000000 19 H 5.035797 4.306512 2.440187 0.000000 20 H 4.248201 4.785942 4.136719 2.526030 0.000000 21 H 4.240726 4.753617 4.103393 2.526812 1.736996 22 H 2.526099 4.136629 4.785746 4.248035 2.316516 23 H 2.526742 4.103495 4.753833 4.240897 2.890108 21 22 23 21 H 0.000000 22 H 2.890274 0.000000 23 H 2.303485 1.736990 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): 1.0727342 0.6832063 0.5761466 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 770.1330261915 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000173 0.000000 0.000219 Rot= 1.000000 0.000000 0.000055 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708963017 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-01 1.42D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-01 1.34D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-03 7.94D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-05 8.46D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-08 2.59D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.57D-11 8.49D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.44D-14 2.84D-08. 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 0.000379333 -0.000022693 -0.000243872 2 6 0.000379480 0.000022709 -0.000243954 3 6 0.000011845 0.000008740 -0.000105851 4 8 -0.000293915 0.000000065 -0.000057418 5 6 0.000011670 -0.000008695 -0.000105758 6 8 -0.000110094 -0.000019607 -0.000084616 7 8 -0.000110405 0.000019688 -0.000084423 8 6 0.000091996 0.000011069 0.000088615 9 6 0.000092645 -0.000011082 0.000088291 10 6 -0.000072690 0.000009554 0.000129773 11 6 -0.000073413 -0.000009630 0.000129976 12 6 -0.000189375 0.000002626 0.000191710 13 6 -0.000190588 -0.000002853 0.000192208 14 1 0.000064684 0.000017899 -0.000001505 15 1 0.000064724 -0.000017924 -0.000001493 16 1 -0.000006848 -0.000000146 0.000012120 17 1 0.000020386 -0.000002403 0.000010708 18 1 0.000020557 0.000002459 0.000010744 19 1 -0.000006721 0.000000128 0.000012078 20 1 -0.000022298 0.000001011 0.000023170 21 1 -0.000019642 0.000000483 0.000008149 22 1 -0.000021900 -0.000001078 0.000022946 23 1 -0.000019428 -0.000000318 0.000008402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379480 RMS 0.000107450 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 = 0.000000033 at pt 127 Maximum DWI gradient std dev = 0.035468630 at pt 382 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27880 NET REACTION COORDINATE UP TO THIS POINT = 10.87747 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994851 -0.668463 -1.608673 2 6 0 0.994884 0.668467 -1.608685 3 6 0 1.601671 1.132766 -0.332458 4 8 0 1.953516 -0.000004 0.403320 5 6 0 1.601629 -1.132771 -0.332442 6 8 0 1.789731 2.244659 0.074842 7 8 0 1.789666 -2.244666 0.074860 8 6 0 -2.396987 0.732795 -0.621849 9 6 0 -2.396891 -0.732776 -0.621900 10 6 0 -1.932792 -1.429684 0.427088 11 6 0 -1.932887 1.429690 0.427148 12 6 0 -1.409312 0.780104 1.686396 13 6 0 -1.409507 -0.780114 1.686467 14 1 0 0.631139 -1.360626 -2.355843 15 1 0 0.631200 1.360634 -2.355865 16 1 0 -1.934285 2.517950 0.407055 17 1 0 -2.781648 1.250250 -1.497976 18 1 0 -2.781419 -1.250220 -1.498093 19 1 0 -1.934079 -2.517944 0.406936 20 1 0 -0.396156 -1.157978 1.878850 21 1 0 -2.006220 -1.151864 2.531363 22 1 0 -0.395796 1.157745 1.878356 23 1 0 -2.005598 1.152066 2.531495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336930 0.000000 3 C 2.289407 1.487454 0.000000 4 O 2.326798 2.326799 1.395827 0.000000 5 C 1.487456 2.289409 2.265537 1.395826 0.000000 6 O 3.457215 2.439349 1.198985 2.274475 3.407095 7 O 2.439350 3.457217 3.407095 2.274476 1.198985 8 C 3.800252 3.533097 4.029019 4.529331 4.421880 9 C 3.532956 3.800180 4.421824 4.529247 4.028888 10 C 3.646214 4.137379 4.431195 4.141007 3.627282 11 C 4.137447 3.646357 3.627432 4.141101 4.431250 12 C 4.328490 4.080464 3.642274 3.682861 4.098849 13 C 4.080606 4.328685 4.099068 3.683064 3.642430 14 H 1.081498 2.192664 3.354553 3.348575 2.255641 15 H 2.192664 1.081499 2.255641 3.348575 3.354555 16 H 4.774539 4.007970 3.868927 4.631965 5.135883 17 H 4.237412 3.822685 4.537148 5.253554 5.123511 18 H 3.822419 4.237223 5.123359 5.253382 4.536920 19 H 4.007729 4.774387 5.135749 4.631785 3.868671 20 H 3.786468 4.175380 3.758817 3.006501 2.980200 21 H 5.136147 5.427728 5.141778 4.640567 4.606334 22 H 4.174723 3.785874 2.979630 3.005891 3.758164 23 H 5.427523 5.135937 4.605972 4.640148 5.141468 6 7 8 9 10 6 O 0.000000 7 O 4.489325 0.000000 8 C 4.505521 5.184471 0.000000 9 C 5.184436 4.505391 1.465571 0.000000 10 C 5.242333 3.826873 2.447869 1.342180 0.000000 11 C 3.827032 5.242366 1.342179 2.447869 2.859374 12 C 3.869871 4.688256 2.511122 2.931271 2.596738 13 C 4.688466 3.869999 2.931268 2.511120 1.510563 14 H 4.499849 2.834084 4.069238 3.545380 3.784603 15 H 2.834084 4.499851 3.545549 4.069194 4.701570 16 H 3.748779 6.054806 2.111757 3.440927 3.947685 17 H 4.935596 5.965330 1.087806 2.201803 3.407121 18 H 5.965208 4.935375 2.201804 1.087806 2.111563 19 H 6.054703 3.748498 3.440927 2.111758 1.088447 20 H 4.428373 3.035307 3.719118 3.230710 2.131358 21 H 5.655096 4.651600 3.694236 3.204891 2.123805 22 H 3.034893 4.427781 3.230538 3.718836 3.341157 23 H 4.651174 5.654809 3.205082 3.694542 3.331555 11 12 13 14 15 11 C 0.000000 12 C 1.510562 0.000000 13 C 2.596737 1.560218 0.000000 14 H 4.701609 5.008579 4.565249 0.000000 15 H 3.784769 4.565149 5.008766 2.721260 0.000000 16 H 1.088447 2.220905 3.576243 5.409099 3.943960 17 H 2.111562 3.499224 4.018186 4.381749 3.520751 18 H 3.407121 4.018191 3.499223 3.520437 4.381586 19 H 3.947685 3.576243 2.220907 3.943688 5.408983 20 H 3.341407 2.195378 1.098486 4.362227 5.033059 21 H 3.331293 2.191521 1.099142 5.557340 6.095378 22 H 2.131340 1.098489 2.195389 5.032418 4.361711 23 H 2.123826 1.099138 2.191510 6.095250 5.557202 16 17 18 19 20 16 H 0.000000 17 H 2.440129 0.000000 18 H 4.306545 2.500470 0.000000 19 H 5.035894 4.306546 2.440131 0.000000 20 H 4.247878 4.784671 4.135424 2.526113 0.000000 21 H 4.240918 4.754682 4.104524 2.526770 1.737273 22 H 2.526229 4.135271 4.784339 4.247597 2.315723 23 H 2.526651 4.104695 4.755045 4.241207 2.890078 21 22 23 21 H 0.000000 22 H 2.890359 0.000000 23 H 2.303930 1.737263 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): 1.0707860 0.6811530 0.5752392 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 769.5653910776 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000254 0.000000 0.000205 Rot= 1.000000 0.000000 0.000044 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709034656 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-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= 1.63D-01 1.35D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-03 8.10D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-05 8.44D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.84D-08 2.52D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.61D-11 8.54D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.49D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350232 -0.000024709 -0.000218406 2 6 0.000350474 0.000024732 -0.000218543 3 6 -0.000004890 0.000010120 -0.000096914 4 8 -0.000310545 0.000000114 -0.000060329 5 6 -0.000005171 -0.000010048 -0.000096766 6 8 -0.000129343 -0.000021728 -0.000076171 7 8 -0.000129841 0.000021868 -0.000075853 8 6 0.000097750 0.000010101 0.000081878 9 6 0.000098863 -0.000010127 0.000081333 10 6 -0.000046470 0.000009002 0.000115163 11 6 -0.000047707 -0.000009135 0.000115480 12 6 -0.000153104 0.000002697 0.000171814 13 6 -0.000155190 -0.000003098 0.000172672 14 1 0.000062504 0.000019510 0.000004093 15 1 0.000062571 -0.000019558 0.000004117 16 1 -0.000004686 -0.000000085 0.000010990 17 1 0.000019629 -0.000002293 0.000010271 18 1 0.000019925 0.000002392 0.000010342 19 1 -0.000004469 0.000000056 0.000010920 20 1 -0.000019585 0.000001383 0.000020308 21 1 -0.000016210 0.000000655 0.000006603 22 1 -0.000018873 -0.000001488 0.000019934 23 1 -0.000015862 -0.000000361 0.000007063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350474 RMS 0.000100026 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.041814261 at pt 382 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27878 NET REACTION COORDINATE UP TO THIS POINT = 11.15625 # 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 1.011635 -0.668429 -1.621053 2 6 0 1.011685 0.668435 -1.621075 3 6 0 1.601230 1.132775 -0.336658 4 8 0 1.942596 0.000000 0.403938 5 6 0 1.601168 -1.132774 -0.336629 6 8 0 1.784655 2.244668 0.072645 7 8 0 1.784567 -2.244668 0.072680 8 6 0 -2.391963 0.732851 -0.618384 9 6 0 -2.391788 -0.732836 -0.618472 10 6 0 -1.934355 -1.429725 0.433372 11 6 0 -1.934531 1.429724 0.433471 12 6 0 -1.416395 0.780102 1.694950 13 6 0 -1.416738 -0.780123 1.695077 14 1 0 0.658205 -1.360646 -2.373162 15 1 0 0.658297 1.360655 -2.373202 16 1 0 -1.936403 2.517989 0.413606 17 1 0 -2.771980 1.250278 -1.496550 18 1 0 -2.771565 -1.250248 -1.496751 19 1 0 -1.936025 -2.517988 0.413407 20 1 0 -0.403954 -1.157694 1.891163 21 1 0 -2.016767 -1.151986 2.537575 22 1 0 -0.403316 1.157284 1.890283 23 1 0 -2.015666 1.152345 2.537809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336864 0.000000 3 C 2.289460 1.487582 0.000000 4 O 2.326817 2.326817 1.395777 0.000000 5 C 1.487585 2.289464 2.265549 1.395777 0.000000 6 O 3.457210 2.439401 1.198949 2.274474 3.407093 7 O 2.439402 3.457213 3.407094 2.274476 1.198948 8 C 3.814894 3.548854 4.023046 4.513382 4.416451 9 C 3.548607 3.814762 4.416347 4.513232 4.022821 10 C 3.671388 4.159589 4.433928 4.132279 3.630565 11 C 4.159713 3.671636 3.630824 4.132445 4.434030 12 C 4.357689 4.111456 3.654842 3.682132 4.110000 13 C 4.111714 4.358030 4.110384 3.682494 3.655127 14 H 1.081548 2.192659 3.354667 3.348627 2.255786 15 H 2.192660 1.081548 2.255784 3.348629 3.354672 16 H 4.794166 4.031377 3.872539 4.624608 5.138612 17 H 4.244134 3.830165 4.525938 5.234718 5.113587 18 H 3.829696 4.243794 5.113311 5.234411 4.525536 19 H 4.030955 4.793893 5.138370 4.624290 3.872093 20 H 3.818237 4.204116 3.772293 3.009716 2.997364 21 H 5.167130 5.457090 5.154731 4.642848 4.620700 22 H 4.202950 3.817177 2.996343 3.008626 3.771135 23 H 5.456730 5.166753 4.620052 4.642105 5.154188 6 7 8 9 10 6 O 0.000000 7 O 4.489335 0.000000 8 C 4.495248 5.175577 0.000000 9 C 5.175505 4.495027 1.465687 0.000000 10 C 5.240451 3.824213 2.447925 1.342116 0.000000 11 C 3.824484 5.240517 1.342116 2.447925 2.859450 12 C 3.876023 4.693309 2.511072 2.931262 2.596767 13 C 4.693673 3.876263 2.931256 2.511069 1.510566 14 H 4.499905 2.834136 4.094570 3.574289 3.821357 15 H 2.834136 4.499908 3.574578 4.094484 4.731271 16 H 3.746630 6.053490 2.111695 3.440991 3.947764 17 H 4.920783 5.953087 1.087804 2.201887 3.407144 18 H 5.952863 4.920399 2.201888 1.087805 2.111518 19 H 6.053302 3.746145 3.440992 2.111696 1.088447 20 H 4.435435 3.045983 3.718087 3.229590 2.131028 21 H 5.662504 4.660450 3.695060 3.205770 2.124053 22 H 3.045231 4.434386 3.229284 3.717583 3.340552 23 H 4.659683 5.662007 3.206108 3.695603 3.332019 11 12 13 14 15 11 C 0.000000 12 C 1.510564 0.000000 13 C 2.596764 1.560225 0.000000 14 H 4.731346 5.043441 4.603582 0.000000 15 H 3.821641 4.603396 5.043768 2.721301 0.000000 16 H 1.088447 2.220923 3.576277 5.435244 3.979723 17 H 2.111517 3.499193 4.018170 4.399038 3.542245 18 H 3.407145 4.018179 3.499192 3.541695 4.398742 19 H 3.947764 3.576278 2.220926 3.979250 5.435031 20 H 3.340998 2.195129 1.098518 4.399299 5.065103 21 H 3.331554 2.191672 1.099145 5.595922 6.130666 22 H 2.130997 1.098522 2.195148 5.063967 4.398374 23 H 2.124091 1.099136 2.191653 6.130444 5.595668 16 17 18 19 20 16 H 0.000000 17 H 2.440077 0.000000 18 H 4.306573 2.500526 0.000000 19 H 5.035976 4.306574 2.440081 0.000000 20 H 4.247613 4.783563 4.134260 2.526144 0.000000 21 H 4.241040 4.755564 4.105504 2.526771 1.737540 22 H 2.526351 4.133988 4.782971 4.247114 2.314978 23 H 2.526559 4.105808 4.756207 4.241553 2.889991 21 22 23 21 H 0.000000 22 H 2.890491 0.000000 23 H 2.304331 1.737523 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): 1.0689657 0.6795869 0.5746404 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 769.1033548999 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000336 0.000000 0.000189 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709100720 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-01 1.44D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-01 1.36D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.31D-03 8.21D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 8.40D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-08 2.45D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.64D-11 8.58D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.50D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000323794 -0.000026670 -0.000194211 2 6 0.000324201 0.000026700 -0.000194445 3 6 -0.000020121 0.000011232 -0.000087953 4 8 -0.000324090 0.000000209 -0.000063186 5 6 -0.000020602 -0.000011112 -0.000087700 6 8 -0.000145247 -0.000023585 -0.000068203 7 8 -0.000146066 0.000023833 -0.000067654 8 6 0.000103369 0.000009336 0.000074388 9 6 0.000105374 -0.000009384 0.000073423 10 6 -0.000023432 0.000008538 0.000101529 11 6 -0.000025659 -0.000008774 0.000102057 12 6 -0.000121351 0.000002721 0.000153406 13 6 -0.000125117 -0.000003453 0.000154952 14 1 0.000060293 0.000021057 0.000009344 15 1 0.000060410 -0.000021148 0.000009392 16 1 -0.000002900 -0.000000036 0.000009927 17 1 0.000018908 -0.000002147 0.000009629 18 1 0.000019443 0.000002330 0.000009770 19 1 -0.000002509 -0.000000011 0.000009805 20 1 -0.000017012 0.000001535 0.000017640 21 1 -0.000013291 0.000000844 0.000005122 22 1 -0.000015702 -0.000001716 0.000016978 23 1 -0.000012694 -0.000000299 0.000005989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324201 RMS 0.000093960 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 = 0.000000040 at pt 35 Maximum DWI gradient std dev = 0.048501125 at pt 381 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27877 NET REACTION COORDINATE UP TO THIS POINT = 11.43503 # 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 1.028243 -0.668398 -1.633217 2 6 0 1.028326 0.668408 -1.633258 3 6 0 1.599971 1.132787 -0.340659 4 8 0 1.930409 0.000009 0.404778 5 6 0 1.599872 -1.132776 -0.340605 6 8 0 1.778603 2.244677 0.070666 7 8 0 1.778470 -2.244666 0.070734 8 6 0 -2.386243 0.732901 -0.615042 9 6 0 -2.385911 -0.732891 -0.615200 10 6 0 -1.934882 -1.429763 0.439343 11 6 0 -1.935219 1.429750 0.439519 12 6 0 -1.422325 0.780094 1.703122 13 6 0 -1.422964 -0.780134 1.703362 14 1 0 0.685518 -1.360670 -2.390280 15 1 0 0.685669 1.360677 -2.390356 16 1 0 -1.937545 2.518018 0.419869 17 1 0 -2.761789 1.250302 -1.495142 18 1 0 -2.761005 -1.250272 -1.495507 19 1 0 -1.936823 -2.518028 0.419512 20 1 0 -0.410835 -1.157513 1.903277 21 1 0 -2.026444 -1.152019 2.543387 22 1 0 -0.409642 1.156750 1.901630 23 1 0 -2.024393 1.152689 2.543826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336807 0.000000 3 C 2.289508 1.487695 0.000000 4 O 2.326821 2.326823 1.395726 0.000000 5 C 1.487700 2.289516 2.265562 1.395726 0.000000 6 O 3.457205 2.439446 1.198916 2.274470 3.407092 7 O 2.439448 3.457211 3.407094 2.274474 1.198914 8 C 3.828712 3.563734 4.015606 4.495626 4.409669 9 C 3.563280 3.828458 4.409464 4.495344 4.015193 10 C 3.695307 4.180741 4.435115 4.121397 3.631942 11 C 4.180977 3.695760 3.632414 4.121705 4.435313 12 C 4.385724 4.141207 3.665475 3.679002 4.119413 13 C 4.141698 4.386357 4.120123 3.679681 3.666018 14 H 1.081594 2.192660 3.354773 3.348664 2.255914 15 H 2.192661 1.081594 2.255912 3.348666 3.354780 16 H 4.812932 4.053736 3.874440 4.615373 5.140033 17 H 4.250273 3.837010 4.513490 5.214370 5.102558 18 H 3.836136 4.249628 5.102034 5.213794 4.512743 19 H 4.052955 4.812416 5.139573 4.614781 3.873618 20 H 3.849282 4.232287 3.784714 3.011109 3.013065 21 H 5.197021 5.485429 5.166134 4.643006 4.633351 22 H 4.230109 3.847293 3.011142 3.009062 3.782551 23 H 5.484764 5.196311 4.632133 4.641622 5.165131 6 7 8 9 10 6 O 0.000000 7 O 4.489343 0.000000 8 C 4.483481 5.165368 0.000000 9 C 5.165220 4.483083 1.465792 0.000000 10 C 5.237118 3.819544 2.447973 1.342058 0.000000 11 C 3.820031 5.237253 1.342058 2.447973 2.859514 12 C 3.880188 4.696695 2.511026 2.931252 2.596790 13 C 4.697362 3.880657 2.931242 2.511021 1.510570 14 H 4.499958 2.834181 4.119494 3.602595 3.857206 15 H 2.834182 4.499963 3.603122 4.119321 4.760362 16 H 3.742515 6.050935 2.111637 3.441047 3.947830 17 H 4.904661 5.939757 1.087802 2.201961 3.407163 18 H 5.939327 4.903953 2.201962 1.087804 2.111478 19 H 6.050574 3.741627 3.441049 2.111640 1.088447 20 H 4.441509 3.055024 3.717235 3.228615 2.130714 21 H 5.668357 4.667468 3.695681 3.206487 2.124271 22 H 3.053593 4.439554 3.228040 3.716291 3.339864 23 H 4.666019 5.667448 3.207117 3.696694 3.332554 11 12 13 14 15 11 C 0.000000 12 C 1.510566 0.000000 13 C 2.596785 1.560228 0.000000 14 H 4.760512 5.077580 4.641188 0.000000 15 H 3.857722 4.640827 5.078181 2.721347 0.000000 16 H 1.088447 2.220940 3.576304 5.460918 4.014730 17 H 2.111476 3.499165 4.018152 4.416149 3.563504 18 H 3.407163 4.018168 3.499163 3.562489 4.415583 19 H 3.947829 3.576306 2.220945 4.013862 5.460511 20 H 3.340699 2.194879 1.098538 4.435978 5.096949 21 H 3.331684 2.191817 1.099149 5.633769 6.165308 22 H 2.130654 1.098546 2.194915 5.094828 4.434235 23 H 2.124341 1.099134 2.191780 6.164900 5.633280 16 17 18 19 20 16 H 0.000000 17 H 2.440030 0.000000 18 H 4.306594 2.500574 0.000000 19 H 5.036046 4.306597 2.440037 0.000000 20 H 4.247455 4.782657 4.133235 2.526103 0.000000 21 H 4.241038 4.756217 4.106324 2.526827 1.737804 22 H 2.526492 4.132725 4.781548 4.246521 2.314263 23 H 2.526432 4.106889 4.757417 4.241996 2.889793 21 22 23 21 H 0.000000 22 H 2.890729 0.000000 23 H 2.304709 1.737772 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): 1.0672894 0.6785290 0.5743631 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 768.7524962465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000418 -0.000001 0.000172 Rot= 1.000000 0.000001 0.000049 0.000001 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709162086 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-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= 1.63D-01 1.37D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.33D-03 8.29D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 8.36D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-08 2.49D-05. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.67D-11 8.62D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.52D-14 2.93D-08. 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 0.000300094 -0.000028232 -0.000171780 2 6 0.000300797 0.000028262 -0.000172182 3 6 -0.000033982 0.000012033 -0.000079072 4 8 -0.000334529 0.000000399 -0.000065672 5 6 -0.000034854 -0.000011815 -0.000078621 6 8 -0.000157998 -0.000025115 -0.000060490 7 8 -0.000159404 0.000025575 -0.000059494 8 6 0.000108392 0.000008781 0.000066401 9 6 0.000112193 -0.000008870 0.000064603 10 6 -0.000003097 0.000008074 0.000088791 11 6 -0.000007329 -0.000008506 0.000089732 12 6 -0.000093274 0.000002514 0.000135924 13 6 -0.000100421 -0.000003908 0.000138840 14 1 0.000058096 0.000022449 0.000014094 15 1 0.000058311 -0.000022631 0.000014191 16 1 -0.000001457 -0.000000010 0.000008901 17 1 0.000018193 -0.000001956 0.000008828 18 1 0.000019209 0.000002310 0.000009114 19 1 -0.000000715 -0.000000070 0.000008676 20 1 -0.000014997 0.000001249 0.000015851 21 1 -0.000010915 0.000001137 0.000003535 22 1 -0.000012480 -0.000001587 0.000014596 23 1 -0.000009832 -0.000000084 0.000005234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334529 RMS 0.000089081 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 = 0.000000037 at pt 39 Maximum DWI gradient std dev = 0.055248788 at pt 381 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27877 NET REACTION COORDINATE UP TO THIS POINT = 11.71379 # 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 1.044575 -0.668372 -1.645026 2 6 0 1.044722 0.668387 -1.645103 3 6 0 1.597913 1.132803 -0.344399 4 8 0 1.917035 0.000025 0.405854 5 6 0 1.597743 -1.132773 -0.344296 6 8 0 1.771639 2.244690 0.068945 7 8 0 1.771422 -2.244654 0.069077 8 6 0 -2.379863 0.732943 -0.611904 9 6 0 -2.379203 -0.732942 -0.612206 10 6 0 -1.934337 -1.429800 0.444896 11 6 0 -1.935011 1.429764 0.445228 12 6 0 -1.427042 0.780075 1.710803 13 6 0 -1.428294 -0.780153 1.711274 14 1 0 0.712906 -1.360695 -2.407010 15 1 0 0.713173 1.360697 -2.407153 16 1 0 -1.937834 2.518035 0.425807 17 1 0 -2.751167 1.250323 -1.493811 18 1 0 -2.749614 -1.250292 -1.494512 19 1 0 -1.936396 -2.518065 0.425130 20 1 0 -0.416991 -1.157542 1.915350 21 1 0 -2.035562 -1.151870 2.548652 22 1 0 -0.414639 1.156048 1.912113 23 1 0 -2.031541 1.153189 2.549521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336759 0.000000 3 C 2.289551 1.487794 0.000000 4 O 2.326811 2.326814 1.395674 0.000000 5 C 1.487804 2.289565 2.265576 1.395674 0.000000 6 O 3.457202 2.439487 1.198886 2.274460 3.407091 7 O 2.439492 3.457212 3.407093 2.274469 1.198883 8 C 3.841588 3.577632 4.006763 4.476196 4.401574 9 C 3.576751 3.841076 4.401157 4.475640 4.005963 10 C 3.717723 4.200628 4.434717 4.108405 3.631341 11 C 4.201103 3.718600 3.632251 4.109010 4.435120 12 C 4.412310 4.169436 3.674047 3.673448 4.126953 13 C 4.170411 4.413541 4.128332 3.674783 3.675134 14 H 1.081635 2.192665 3.354867 3.348685 2.256030 15 H 2.192666 1.081637 2.256026 3.348690 3.354882 16 H 4.830766 4.074985 3.874738 4.604431 5.140210 17 H 4.255810 3.843217 4.499940 5.192696 5.090535 18 H 3.841504 4.254526 5.089488 5.191560 4.498479 19 H 4.073463 4.829742 5.139295 4.603269 3.873137 20 H 3.879657 4.259982 3.796312 3.011016 3.027502 21 H 5.225701 5.512628 5.176062 4.641279 4.644397 22 H 4.255708 3.875736 3.023698 3.006977 3.792066 23 H 5.511334 5.224298 4.641996 4.638572 5.174118 6 7 8 9 10 6 O 0.000000 7 O 4.489344 0.000000 8 C 4.470335 5.153929 0.000000 9 C 5.153615 4.469576 1.465885 0.000000 10 C 5.232349 3.812856 2.448015 1.342007 0.000000 11 C 3.813783 5.232636 1.342006 2.448014 2.859564 12 C 3.882313 4.698342 2.510987 2.931247 2.596809 13 C 4.699627 3.883266 2.931228 2.510979 1.510573 14 H 4.500007 2.834227 4.143784 3.629950 3.891792 15 H 2.834229 4.500018 3.630960 4.143423 4.788567 16 H 3.736610 6.047234 2.111584 3.441094 3.947882 17 H 4.887407 5.925478 1.087800 2.202027 3.407177 18 H 5.924611 4.886034 2.202029 1.087804 2.111446 19 H 6.046506 3.734895 3.441098 2.111590 1.088447 20 H 4.446852 3.062627 3.716694 3.227864 2.130422 21 H 5.672773 4.672857 3.695968 3.206964 2.124448 22 H 3.059774 4.443019 3.226729 3.714833 3.338984 23 H 4.669990 5.671020 3.208199 3.697956 3.333276 11 12 13 14 15 11 C 0.000000 12 C 1.510566 0.000000 13 C 2.596800 1.560229 0.000000 14 H 4.788882 5.110642 4.677823 0.000000 15 H 3.892779 4.677094 5.111806 2.721392 0.000000 16 H 1.088447 2.220952 3.576325 5.485966 4.048819 17 H 2.111441 3.499142 4.018133 4.432962 3.584415 18 H 3.407179 4.018162 3.499139 3.582441 4.431825 19 H 3.947881 3.576329 2.220962 4.047138 5.485148 20 H 3.340628 2.194630 1.098547 4.472218 5.128629 21 H 3.331567 2.191963 1.099159 5.670650 6.199076 22 H 2.130305 1.098563 2.194701 5.124468 4.468769 23 H 2.124585 1.099127 2.191889 6.198290 5.669668 16 17 18 19 20 16 H 0.000000 17 H 2.439987 0.000000 18 H 4.306611 2.500616 0.000000 19 H 5.036100 4.306616 2.439999 0.000000 20 H 4.247537 4.782110 4.132419 2.525940 0.000000 21 H 4.240781 4.756483 4.106913 2.526988 1.738067 22 H 2.526704 4.131412 4.779923 4.245701 2.313594 23 H 2.526212 4.108020 4.758839 4.242664 2.889364 21 22 23 21 H 0.000000 22 H 2.891204 0.000000 23 H 2.305063 1.738007 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): 1.0657707 0.6779833 0.5744086 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 768.5146269983 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= 0.000496 -0.000001 0.000156 Rot= 1.000000 0.000001 0.000069 0.000001 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709219732 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=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-01 1.46D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-01 1.38D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.35D-03 8.34D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 8.29D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-08 2.55D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.69D-11 8.66D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.55D-14 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280070 -0.000029133 -0.000151996 2 6 0.000281358 0.000029140 -0.000152739 3 6 -0.000045925 0.000013054 -0.000071155 4 8 -0.000343246 0.000000743 -0.000067293 5 6 -0.000047607 -0.000012428 -0.000070364 6 8 -0.000168482 -0.000026345 -0.000053387 7 8 -0.000170972 0.000027098 -0.000051447 8 6 0.000112403 0.000008342 0.000058815 9 6 0.000119981 -0.000008472 0.000055225 10 6 0.000015359 0.000007439 0.000077482 11 6 0.000006854 -0.000008281 0.000079264 12 6 -0.000067913 0.000001848 0.000119610 13 6 -0.000082187 -0.000004604 0.000125435 14 1 0.000056098 0.000023588 0.000018185 15 1 0.000056513 -0.000023970 0.000018396 16 1 -0.000000402 -0.000000048 0.000007984 17 1 0.000017415 -0.000001685 0.000007913 18 1 0.000019444 0.000002396 0.000008517 19 1 0.000001077 -0.000000130 0.000007551 20 1 -0.000014279 0.000000746 0.000015039 21 1 -0.000009219 0.000001756 0.000001471 22 1 -0.000009202 -0.000001422 0.000012533 23 1 -0.000007139 0.000000370 0.000004960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343246 RMS 0.000085556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 47 Maximum DWI gradient std dev = 0.061560338 at pt 380 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27877 NET REACTION COORDINATE UP TO THIS POINT = 11.99257 # 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 1.060543 -0.668349 -1.656348 2 6 0 1.060819 0.668371 -1.656498 3 6 0 1.595135 1.132830 -0.347847 4 8 0 1.902628 0.000060 0.407159 5 6 0 1.594822 -1.132761 -0.347645 6 8 0 1.763886 2.244712 0.067492 7 8 0 1.763507 -2.244625 0.067754 8 6 0 -2.372968 0.732976 -0.609002 9 6 0 -2.371605 -0.732993 -0.609610 10 6 0 -1.932678 -1.429842 0.449922 11 6 0 -1.934075 1.429760 0.450585 12 6 0 -1.430438 0.780036 1.717869 13 6 0 -1.433008 -0.780191 1.718832 14 1 0 0.740181 -1.360722 -2.423164 15 1 0 0.740682 1.360706 -2.423445 16 1 0 -1.937562 2.518034 0.431461 17 1 0 -2.740387 1.250343 -1.492539 18 1 0 -2.737180 -1.250309 -1.493951 19 1 0 -1.934584 -2.518107 0.430104 20 1 0 -0.422879 -1.158015 1.927851 21 1 0 -2.044841 -1.151331 2.553163 22 1 0 -0.418036 1.154962 1.921208 23 1 0 -2.036599 1.154045 2.554969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336720 0.000000 3 C 2.289587 1.487879 0.000000 4 O 2.326787 2.326792 1.395619 0.000000 5 C 1.487897 2.289615 2.265592 1.395621 0.000000 6 O 3.457201 2.439527 1.198859 2.274441 3.407087 7 O 2.439536 3.457219 3.407092 2.274459 1.198854 8 C 3.853523 3.590587 3.996740 4.455386 4.392339 9 C 3.588799 3.852444 4.391451 4.454240 3.995120 10 C 3.738398 4.219067 4.432741 4.093412 3.628723 11 C 4.220067 3.740175 3.630564 4.094657 4.433600 12 C 4.437133 4.195853 3.680454 3.665467 4.132474 13 C 4.197873 4.439634 4.135270 3.668207 3.682714 14 H 1.081673 2.192670 3.354949 3.348691 2.256137 15 H 2.192673 1.081676 2.256130 3.348700 3.354979 16 H 4.847744 4.095255 3.873766 4.592150 5.139363 17 H 4.260901 3.848992 4.485631 5.170072 5.077796 18 H 3.845485 4.258233 5.075615 5.167732 4.482642 19 H 4.092148 4.845615 5.137457 4.589759 3.870502 20 H 3.909833 4.287727 3.807776 3.010253 3.041321 21 H 5.253253 5.538744 5.184851 4.638270 4.654264 22 H 4.278968 3.901764 3.033474 3.001937 3.799075 23 H 5.536118 5.250365 4.649332 4.632740 5.180914 6 7 8 9 10 6 O 0.000000 7 O 4.489337 0.000000 8 C 4.456068 5.141452 0.000000 9 C 5.140766 4.454549 1.465970 0.000000 10 C 5.226201 3.804170 2.448051 1.341963 0.000000 11 C 3.806024 5.226833 1.341961 2.448050 2.859602 12 C 3.882361 4.698163 2.510957 2.931247 2.596823 13 C 4.700754 3.884370 2.931212 2.510943 1.510578 14 H 4.500054 2.834282 4.167307 3.655986 3.924739 15 H 2.834286 4.500073 3.658014 4.166521 4.815626 16 H 3.729329 6.042609 2.111534 3.441134 3.947922 17 H 4.869388 5.910531 1.087798 2.202086 3.407189 18 H 5.908711 4.866598 2.202091 1.087805 2.111421 19 H 6.041076 3.725851 3.441142 2.111545 1.088447 20 H 4.452126 3.069359 3.716762 3.227521 2.130178 21 H 5.676096 4.677185 3.695615 3.207011 2.124564 22 H 3.063430 4.444279 3.225181 3.712929 3.337668 23 H 4.671272 5.672566 3.209541 3.699690 3.334441 11 12 13 14 15 11 C 0.000000 12 C 1.510563 0.000000 13 C 2.596806 1.560229 0.000000 14 H 4.816313 5.142235 4.713374 0.000000 15 H 3.926722 4.711839 5.144592 2.721428 0.000000 16 H 1.088448 2.220959 3.576337 5.510348 4.082020 17 H 2.111412 3.499125 4.018110 4.449503 3.605081 18 H 3.407193 4.018166 3.499121 3.601065 4.447121 19 H 3.947920 3.576345 2.220979 4.078608 5.508628 20 H 3.341049 2.194381 1.098545 4.508340 5.160582 21 H 3.330936 2.192119 1.099179 5.706489 6.231861 22 H 2.129934 1.098578 2.194524 5.152057 4.501219 23 H 2.124844 1.099114 2.191967 6.230278 5.704437 16 17 18 19 20 16 H 0.000000 17 H 2.439948 0.000000 18 H 4.306624 2.500654 0.000000 19 H 5.036142 4.306633 2.439971 0.000000 20 H 4.248151 4.782270 4.131978 2.525539 0.000000 21 H 4.239973 4.755999 4.107099 2.527373 1.738338 22 H 2.527108 4.129901 4.777768 4.244377 2.312991 23 H 2.525779 4.109369 4.760828 4.243838 2.888424 21 22 23 21 H 0.000000 22 H 2.892204 0.000000 23 H 2.305392 1.738217 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): 1.0644197 0.6779251 0.5747577 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 768.3853845385 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= 0.000565 -0.000003 0.000141 Rot= 1.000000 0.000002 0.000100 0.000002 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709274761 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-01 1.47D-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= 1.64D-01 1.38D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.36D-03 8.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 8.13D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-08 2.60D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.71D-11 8.68D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.54D-14 2.94D-08. 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 0.000263762 -0.000029675 -0.000135509 2 6 0.000266333 0.000029638 -0.000136935 3 6 -0.000055359 0.000013800 -0.000064576 4 8 -0.000350797 0.000001588 -0.000068067 5 6 -0.000058638 -0.000012817 -0.000062993 6 8 -0.000177140 -0.000026696 -0.000047547 7 8 -0.000181802 0.000028348 -0.000043774 8 6 0.000114238 0.000007829 0.000052941 9 6 0.000130148 -0.000008107 0.000045614 10 6 0.000033628 0.000006536 0.000067788 11 6 0.000015701 -0.000008197 0.000071389 12 6 -0.000042891 0.000000439 0.000104539 13 6 -0.000072701 -0.000006282 0.000116565 14 1 0.000054254 0.000024267 0.000021353 15 1 0.000055067 -0.000025056 0.000021797 16 1 0.000000055 -0.000000171 0.000007324 17 1 0.000016284 -0.000001231 0.000006868 18 1 0.000020505 0.000002729 0.000008145 19 1 0.000003141 -0.000000122 0.000006441 20 1 -0.000016099 0.000000434 0.000015172 21 1 -0.000008239 0.000003281 -0.000001989 22 1 -0.000005381 -0.000001773 0.000009969 23 1 -0.000004070 0.000001239 0.000005484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350797 RMS 0.000083392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 45 Maximum DWI gradient std dev = 0.066511794 at pt 379 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27877 NET REACTION COORDINATE UP TO THIS POINT = 12.27134 # 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 1.076029 -0.668330 -1.667065 2 6 0 1.076572 0.668358 -1.667366 3 6 0 1.591791 1.132878 -0.351021 4 8 0 1.887437 0.000135 0.408636 5 6 0 1.591185 -1.132732 -0.350613 6 8 0 1.755540 2.244756 0.066261 7 8 0 1.754845 -2.244566 0.066790 8 6 0 -2.365891 0.732997 -0.606269 9 6 0 -2.362982 -0.733047 -0.607539 10 6 0 -1.929783 -1.429901 0.454298 11 6 0 -1.932776 1.429727 0.455679 12 6 0 -1.432220 0.779953 1.724148 13 6 0 -1.437659 -0.780264 1.726171 14 1 0 0.767075 -1.360757 -2.438545 15 1 0 0.768060 1.360694 -2.439111 16 1 0 -1.937363 2.518006 0.437032 17 1 0 -2.730081 1.250362 -1.491139 18 1 0 -2.723252 -1.250319 -1.494084 19 1 0 -1.930999 -2.518162 0.434204 20 1 0 -0.429451 -1.159424 1.941869 21 1 0 -2.055771 -1.149940 2.556575 22 1 0 -0.419159 1.152985 1.927808 23 1 0 -2.038338 1.155702 2.560461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336688 0.000000 3 C 2.289614 1.487949 0.000000 4 O 2.326749 2.326759 1.395562 0.000000 5 C 1.487986 2.289670 2.265610 1.395568 0.000000 6 O 3.457199 2.439567 1.198838 2.274410 3.407084 7 O 2.439583 3.457236 3.407093 2.274449 1.198827 8 C 3.864688 3.602867 3.986013 4.433725 4.382322 9 C 3.599108 3.862344 4.380377 4.431279 3.982612 10 C 3.757003 4.235837 4.429204 4.076549 3.624004 11 C 4.238017 3.760741 3.627872 4.079213 4.431095 12 C 4.459726 4.220054 3.684498 3.654971 4.135695 13 C 4.224359 4.464970 4.141546 3.660763 3.689330 14 H 1.081707 2.192673 3.355015 3.348683 2.256239 15 H 2.192679 1.081712 2.256225 3.348700 3.355076 16 H 4.864205 4.115032 3.872278 4.579256 5.137988 17 H 4.266005 3.854918 4.471269 5.147202 5.064906 18 H 3.847488 4.260282 5.060218 5.142220 4.464943 19 H 4.108457 4.859628 5.133879 4.574158 3.865376 20 H 3.941072 4.316882 3.820656 3.010540 3.056003 21 H 5.280081 5.564122 5.193272 4.635214 4.663939 22 H 4.298358 3.923946 3.039307 2.992880 3.802260 23 H 5.558628 5.273963 4.653503 4.623570 5.185047 6 7 8 9 10 6 O 0.000000 7 O 4.489322 0.000000 8 C 4.441160 5.128290 0.000000 9 C 5.126748 4.438008 1.466047 0.000000 10 C 5.218743 3.793458 2.448085 1.341926 0.000000 11 C 3.797315 5.220174 1.341922 2.448081 2.859630 12 C 3.880213 4.695949 2.510934 2.931254 2.596832 13 C 4.701337 3.884560 2.931186 2.510907 1.510587 14 H 4.500093 2.834346 4.190050 3.680199 3.955549 15 H 2.834355 4.500132 3.684422 4.188298 4.841239 16 H 3.721515 6.037514 2.111485 3.441166 3.947952 17 H 4.851300 5.895442 1.087794 2.202140 3.407200 18 H 5.891503 4.845432 2.202150 1.087808 2.111407 19 H 6.034181 3.714202 3.441184 2.111509 1.088447 20 H 4.458759 3.076460 3.718073 3.227975 2.130028 21 H 5.679060 4.681670 3.693942 3.206212 2.124575 22 H 3.063762 4.442188 3.222996 3.709926 3.335343 23 H 4.669110 5.671724 3.211565 3.702565 3.336622 11 12 13 14 15 11 C 0.000000 12 C 1.510555 0.000000 13 C 2.596797 1.560228 0.000000 14 H 4.842781 5.171804 4.747914 0.000000 15 H 3.959683 4.744599 5.176725 2.721452 0.000000 16 H 1.088448 2.220961 3.576335 5.534233 4.114716 17 H 2.111389 3.499114 4.018070 4.466052 3.625992 18 H 3.407209 4.018181 3.499106 3.617539 4.460911 19 H 3.947947 3.576352 2.221002 4.107539 5.530496 20 H 3.342522 2.194113 1.098532 4.545354 5.194037 21 H 3.329200 2.192313 1.099224 5.741440 6.263720 22 H 2.129505 1.098601 2.194414 5.176011 4.530190 23 H 2.125169 1.099084 2.191990 6.260429 5.737039 16 17 18 19 20 16 H 0.000000 17 H 2.439911 0.000000 18 H 4.306635 2.500692 0.000000 19 H 5.036172 4.306652 2.439956 0.000000 20 H 4.249921 4.783881 4.132259 2.524653 0.000000 21 H 4.237961 4.753960 4.106513 2.528253 1.738641 22 H 2.527972 4.127838 4.774313 4.241914 2.312474 23 H 2.524880 4.111318 4.764177 4.246147 2.886344 21 22 23 21 H 0.000000 22 H 2.894358 0.000000 23 H 2.305710 1.738390 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): 1.0632445 0.6782989 0.5753692 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 768.3540391400 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000621 -0.000006 0.000128 Rot= 1.000000 0.000005 0.000134 0.000004 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709328284 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-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= 1.64D-01 1.38D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.38D-03 8.38D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-05 7.73D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-08 2.64D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.71D-11 8.69D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.52D-14 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250201 -0.000029604 -0.000121939 2 6 0.000255557 0.000029379 -0.000124809 3 6 -0.000061933 0.000014790 -0.000059925 4 8 -0.000356328 0.000003310 -0.000067836 5 6 -0.000068587 -0.000012920 -0.000056749 6 8 -0.000183523 -0.000026198 -0.000043911 7 8 -0.000192469 0.000029547 -0.000036261 8 6 0.000110784 0.000006892 0.000050351 9 6 0.000145232 -0.000007375 0.000034750 10 6 0.000055601 0.000005089 0.000059745 11 6 0.000016494 -0.000008458 0.000067341 12 6 -0.000012039 -0.000002176 0.000090231 13 6 -0.000076130 -0.000010362 0.000115868 14 1 0.000052226 0.000024201 0.000023304 15 1 0.000053847 -0.000025852 0.000024268 16 1 -0.000000657 -0.000000578 0.000007089 17 1 0.000014084 -0.000000487 0.000005704 18 1 0.000023137 0.000003698 0.000008442 19 1 0.000006007 0.000000034 0.000005225 20 1 -0.000024247 0.000001007 0.000016646 21 1 -0.000007422 0.000007311 -0.000009721 22 1 -0.000001091 -0.000003756 0.000005556 23 1 0.000001255 0.000002510 0.000006629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356328 RMS 0.000082487 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 = 0.000000041 at pt 47 Maximum DWI gradient std dev = 0.070091218 at pt 568 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27870 NET REACTION COORDINATE UP TO THIS POINT = 12.55004 # 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 1.090730 -0.668320 -1.676979 2 6 0 1.091826 0.668342 -1.677587 3 6 0 1.588145 1.132963 -0.353983 4 8 0 1.871937 0.000288 0.410168 5 6 0 1.586942 -1.132668 -0.353155 6 8 0 1.746953 2.244850 0.065138 7 8 0 1.745643 -2.244452 0.066210 8 6 0 -2.359334 0.733000 -0.603499 9 6 0 -2.353056 -0.733105 -0.606186 10 6 0 -1.925313 -1.429997 0.457801 11 6 0 -1.931814 1.429644 0.460728 12 6 0 -1.431660 0.779777 1.729291 13 6 0 -1.443289 -0.780399 1.733580 14 1 0 0.792966 -1.360823 -2.452816 15 1 0 0.794950 1.360637 -2.453962 16 1 0 -1.938506 2.517929 0.442972 17 1 0 -2.721629 1.250381 -1.489131 18 1 0 -2.706918 -1.250308 -1.495360 19 1 0 -1.924730 -2.518245 0.436979 20 1 0 -0.438589 -1.162762 1.959643 21 1 0 -2.071304 -1.146710 2.558169 22 1 0 -0.416485 1.149051 1.929566 23 1 0 -2.034035 1.159067 2.566641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336663 0.000000 3 C 2.289620 1.487996 0.000000 4 O 2.326694 2.326712 1.395499 0.000000 5 C 1.488071 2.289737 2.265631 1.395519 0.000000 6 O 3.457189 2.439602 1.198822 2.274362 3.407080 7 O 2.439633 3.457263 3.407095 2.274448 1.198798 8 C 3.875436 3.615017 3.975528 4.412261 4.372241 9 C 3.607001 3.870292 4.367937 4.406972 3.968281 10 C 3.772791 4.250416 4.424042 4.057966 3.616903 11 C 4.255234 3.780789 3.625174 4.063759 4.428261 12 C 4.479075 4.241133 3.685646 3.641625 4.135938 13 C 4.250379 4.490179 4.148308 3.653985 3.696059 14 H 1.081733 2.192671 3.355052 3.348653 2.256331 15 H 2.192682 1.081743 2.256304 3.348686 3.355177 16 H 4.880845 4.135294 3.871761 4.567173 5.137067 17 H 4.272094 3.862217 4.458306 5.125516 5.053034 18 H 3.846274 4.259681 5.042845 5.114777 4.444739 19 H 4.121170 4.870865 5.128082 4.556139 3.856939 20 H 3.975967 4.350235 3.838081 3.015309 3.074527 21 H 5.306957 5.589403 5.202797 4.634507 4.675336 22 H 4.310651 3.939243 3.038651 2.977432 3.798787 23 H 5.577796 5.293891 4.653054 4.609746 5.185435 6 7 8 9 10 6 O 0.000000 7 O 4.489302 0.000000 8 C 4.426552 5.115132 0.000000 9 C 5.111649 4.419912 1.466121 0.000000 10 C 5.210012 3.780556 2.448120 1.341898 0.000000 11 C 3.788718 5.213283 1.341889 2.448108 2.859650 12 C 3.875490 4.691167 2.510912 2.931251 2.596821 13 C 4.702496 3.884953 2.931119 2.510860 1.510608 14 H 4.500117 2.834411 4.212014 3.701557 3.983154 15 H 2.834432 4.500194 3.710478 4.208084 4.864754 16 H 3.714827 6.032842 2.111438 3.441193 3.947976 17 H 4.834557 5.881281 1.087788 2.202193 3.407211 18 H 5.872670 4.822046 2.202213 1.087818 2.111406 19 H 6.025495 3.699199 3.441231 2.111487 1.088447 20 H 4.469626 3.086425 3.721945 3.230056 2.130092 21 H 5.683042 4.688708 3.689501 3.203684 2.124408 22 H 3.058976 4.434271 3.219345 3.704437 3.330787 23 H 4.661793 5.667633 3.215142 3.707953 3.341000 11 12 13 14 15 11 C 0.000000 12 C 1.510541 0.000000 13 C 2.596748 1.560225 0.000000 14 H 4.868251 5.198186 4.781593 0.000000 15 H 3.991920 4.774389 5.208575 2.721461 0.000000 16 H 1.088450 2.220964 3.576294 5.557989 4.147690 17 H 2.111372 3.499104 4.017970 4.483241 3.648202 18 H 3.407229 4.018196 3.499090 3.630168 4.472028 19 H 3.947966 3.576329 2.221051 4.132361 5.549768 20 H 3.346197 2.193788 1.098511 4.585384 5.231546 21 H 3.325104 2.192609 1.099333 5.775798 6.294732 22 H 2.128953 1.098660 2.194428 5.193026 4.552765 23 H 2.125683 1.099033 2.191917 6.287823 5.766302 16 17 18 19 20 16 H 0.000000 17 H 2.439873 0.000000 18 H 4.306646 2.500740 0.000000 19 H 5.036196 4.306679 2.439962 0.000000 20 H 4.254118 4.788483 4.134009 2.522787 0.000000 21 H 4.233352 4.748642 4.104368 2.530225 1.739036 22 H 2.529888 4.124493 4.767927 4.236942 2.312114 23 H 2.523014 4.114657 4.770505 4.250886 2.881802 21 22 23 21 H 0.000000 22 H 2.898980 0.000000 23 H 2.306094 1.738514 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): 1.0622608 0.6790170 0.5761766 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 768.4042579219 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= 9.97D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000653 -0.000012 0.000117 Rot= 1.000000 0.000011 0.000162 0.000009 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709381745 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.49D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-01 1.38D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.39D-03 8.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-05 7.86D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-08 2.67D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.71D-11 8.68D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.48D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237072 -0.000028392 -0.000111504 2 6 0.000248340 0.000027590 -0.000117316 3 6 -0.000064476 0.000015558 -0.000057366 4 8 -0.000357423 0.000006763 -0.000065336 5 6 -0.000078076 -0.000012112 -0.000050839 6 8 -0.000185972 -0.000023870 -0.000043502 7 8 -0.000203290 0.000030537 -0.000027884 8 6 0.000095427 0.000003824 0.000053142 9 6 0.000170777 -0.000004561 0.000019584 10 6 0.000089852 0.000002132 0.000054971 11 6 0.000003749 -0.000008853 0.000071468 12 6 0.000037555 -0.000005543 0.000078699 13 6 -0.000101413 -0.000021014 0.000133553 14 1 0.000049266 0.000022593 0.000022895 15 1 0.000052468 -0.000025957 0.000024901 16 1 -0.000003728 -0.000002009 0.000007656 17 1 0.000009506 0.000000452 0.000004706 18 1 0.000029005 0.000006347 0.000010349 19 1 0.000010853 0.000001049 0.000003643 20 1 -0.000050956 0.000005866 0.000019707 21 1 -0.000002740 0.000019223 -0.000031445 22 1 -0.000001404 -0.000011590 -0.000003962 23 1 0.000015608 0.000001967 0.000003881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357423 RMS 0.000083574 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 = 0.000000043 at pt 47 Maximum DWI gradient std dev = 0.083417746 at pt 105 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27826 NET REACTION COORDINATE UP TO THIS POINT = 12.82830 # 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 1.103762 -0.668339 -1.685574 2 6 0 1.105907 0.668300 -1.686754 3 6 0 1.584713 1.133100 -0.356773 4 8 0 1.857299 0.000572 0.411529 5 6 0 1.582392 -1.132554 -0.355158 6 8 0 1.738900 2.245023 0.063956 7 8 0 1.736495 -2.244253 0.066040 8 6 0 -2.354626 0.732975 -0.600382 9 6 0 -2.341583 -0.733153 -0.605858 10 6 0 -1.918758 -1.430145 0.460012 11 6 0 -1.932362 1.429487 0.465999 12 6 0 -1.427599 0.779418 1.732622 13 6 0 -1.451467 -0.780587 1.741340 14 1 0 0.816156 -1.360966 -2.465141 15 1 0 0.820032 1.360487 -2.467372 16 1 0 -1.943054 2.517771 0.449904 17 1 0 -2.717528 1.250379 -1.485745 18 1 0 -2.687051 -1.250231 -1.498427 19 1 0 -1.914337 -2.518355 0.437660 20 1 0 -0.453262 -1.169449 1.984439 21 1 0 -2.095867 -1.140009 2.556609 22 1 0 -0.407686 1.141453 1.922649 23 1 0 -2.019353 1.165456 2.574374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336642 0.000000 3 C 2.289588 1.488000 0.000000 4 O 2.326608 2.326638 1.395424 0.000000 5 C 1.488150 2.289817 2.265655 1.395477 0.000000 6 O 3.457157 2.439614 1.198815 2.274287 3.407077 7 O 2.439674 3.457296 3.407099 2.274467 1.198763 8 C 3.886100 3.627627 3.967095 4.393256 4.363536 9 C 3.611148 3.875254 4.354393 4.382242 3.952209 10 C 3.784114 4.261535 4.417202 4.038306 3.607093 11 C 4.271791 3.800636 3.624171 4.050469 4.426268 12 C 4.493090 4.257127 3.683026 3.625251 4.132131 13 C 4.276159 4.515669 4.157242 3.650553 3.704523 14 H 1.081745 2.192661 3.355035 3.348581 2.256395 15 H 2.192681 1.081763 2.256340 3.348636 3.355278 16 H 4.898434 4.157164 3.874685 4.558558 5.138265 17 H 4.280616 3.872709 4.449450 5.107907 5.044394 18 H 3.839777 4.254734 5.023108 5.085623 4.421432 19 H 4.127905 4.877477 5.119335 4.535517 3.843972 20 H 4.018014 4.391581 3.864756 3.030130 3.101445 21 H 5.334437 5.614933 5.215504 4.640024 4.691272 22 H 4.310348 3.942414 3.027455 2.952160 3.784167 23 H 5.591406 5.307695 4.645639 4.589476 5.180307 6 7 8 9 10 6 O 0.000000 7 O 4.489277 0.000000 8 C 4.414136 5.103458 0.000000 9 C 5.095932 4.400636 1.466196 0.000000 10 C 5.200210 3.765484 2.448163 1.341886 0.000000 11 C 3.782183 5.207384 1.341866 2.448132 2.859670 12 C 3.867707 4.683116 2.510865 2.931165 2.596718 13 C 4.705993 3.887422 2.930910 2.510757 1.510659 14 H 4.500105 2.834449 4.232703 3.717848 4.005130 15 H 2.834491 4.500249 3.736024 4.224259 4.884483 16 H 3.712161 6.030200 2.111395 3.441216 3.948003 17 H 4.821892 5.870163 1.087783 2.202257 3.407229 18 H 5.852084 4.796186 2.202294 1.087841 2.111428 19 H 6.014612 3.679920 3.441298 2.111496 1.088449 20 H 4.489148 3.103304 3.730376 3.235081 2.130615 21 H 5.690097 4.702052 3.679894 3.197985 2.123974 22 H 3.046382 4.416731 3.212960 3.694246 3.322011 23 H 4.646734 5.658998 3.221572 3.717853 3.349297 11 12 13 14 15 11 C 0.000000 12 C 1.510532 0.000000 13 C 2.596571 1.560212 0.000000 14 H 4.892092 5.218898 4.813880 0.000000 15 H 4.023071 4.798899 5.239958 2.721457 0.000000 16 H 1.088456 2.221020 3.576119 5.581696 4.181441 17 H 2.111367 3.499086 4.017687 4.501695 3.672879 18 H 3.407259 4.018131 3.499047 3.635830 4.478207 19 H 3.947984 3.576192 2.221187 4.149867 5.564297 20 H 3.353783 2.193360 1.098510 4.631076 5.276407 21 H 3.316578 2.193112 1.099590 5.809189 6.324186 22 H 2.128245 1.098818 2.194672 5.197364 4.563720 23 H 2.126623 1.098975 2.191694 6.310280 5.789589 16 17 18 19 20 16 H 0.000000 17 H 2.439842 0.000000 18 H 4.306665 2.500828 0.000000 19 H 5.036223 4.306734 2.440012 0.000000 20 H 4.262613 4.798400 4.138442 2.519288 0.000000 21 H 4.223850 4.737198 4.099386 2.534311 1.739655 22 H 2.533887 4.118784 4.755987 4.227219 2.312177 23 H 2.519514 4.120585 4.782162 4.259934 2.872708 21 22 23 21 H 0.000000 22 H 2.908080 0.000000 23 H 2.306803 1.738618 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): 1.0615182 0.6799174 0.5770539 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 768.5089419068 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.96D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000627 -0.000021 0.000105 Rot= 1.000000 0.000020 0.000171 0.000015 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709438710 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.50D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-01 1.38D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-03 8.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D-05 7.64D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.85D-08 2.68D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.69D-11 8.65D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.40D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221259 -0.000023960 -0.000106736 2 6 0.000243883 0.000021679 -0.000118163 3 6 -0.000060591 0.000015044 -0.000057262 4 8 -0.000348807 0.000012391 -0.000055323 5 6 -0.000086690 -0.000009404 -0.000043902 6 8 -0.000181673 -0.000017725 -0.000047253 7 8 -0.000213633 0.000029924 -0.000016916 8 6 0.000057958 -0.000006787 0.000063104 9 6 0.000215753 0.000005903 -0.000005776 10 6 0.000151044 -0.000004511 0.000061128 11 6 -0.000029118 -0.000007490 0.000097301 12 6 0.000126977 -0.000004396 0.000084055 13 6 -0.000161683 -0.000046225 0.000195029 14 1 0.000044016 0.000017681 0.000017003 15 1 0.000049845 -0.000023632 0.000020372 16 1 -0.000011065 -0.000006754 0.000009853 17 1 0.000001371 -0.000000022 0.000006113 18 1 0.000040879 0.000012781 0.000015452 19 1 0.000019553 0.000005397 0.000001273 20 1 -0.000126909 0.000026522 0.000021491 21 1 0.000020474 0.000052641 -0.000091842 22 1 -0.000030821 -0.000038198 -0.000025780 23 1 0.000057978 -0.000010860 -0.000023222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348807 RMS 0.000092002 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 = 0.000000058 at pt 47 Maximum DWI gradient std dev = 0.164161277 at pt 116 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27710 NET REACTION COORDINATE UP TO THIS POINT = 13.10540 # 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 1.113798 -0.668420 -1.692146 2 6 0 1.117531 0.668199 -1.694178 3 6 0 1.582180 1.133266 -0.359333 4 8 0 1.845439 0.000985 0.412408 5 6 0 1.578194 -1.132406 -0.356543 6 8 0 1.732517 2.245264 0.062601 7 8 0 1.728573 -2.243984 0.066198 8 6 0 -2.353035 0.732904 -0.596772 9 6 0 -2.329084 -0.733142 -0.606647 10 6 0 -1.910190 -1.430305 0.460687 11 6 0 -1.935366 1.429261 0.471522 12 6 0 -1.419878 0.778777 1.733628 13 6 0 -1.463085 -0.780666 1.749252 14 1 0 0.834102 -1.361230 -2.474419 15 1 0 0.840831 1.360202 -2.478262 16 1 0 -1.952355 2.517509 0.458001 17 1 0 -2.719750 1.250273 -1.480586 18 1 0 -2.663949 -1.249989 -1.503421 19 1 0 -1.899395 -2.518421 0.435878 20 1 0 -0.475247 -1.179635 2.017210 21 1 0 -2.131231 -1.128802 2.550786 22 1 0 -0.392373 1.129262 1.905207 23 1 0 -1.992656 1.175045 2.583665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336626 0.000000 3 C 2.289507 1.487950 0.000000 4 O 2.326489 2.326528 1.395332 0.000000 5 C 1.488214 2.289903 2.265677 1.395450 0.000000 6 O 3.457095 2.439593 1.198820 2.274182 3.407074 7 O 2.439698 3.457326 3.407099 2.274512 1.198720 8 C 3.896471 3.640510 3.962648 4.379649 4.357941 9 C 3.610532 3.876292 4.340809 4.359364 3.935579 10 C 3.789415 4.267817 4.409192 4.019411 3.595195 11 C 4.287089 3.819641 3.626440 4.042023 4.426391 12 C 4.499980 4.266207 3.676751 3.607336 4.124302 13 C 4.300715 4.540485 4.169281 3.653007 3.715841 14 H 1.081742 2.192644 3.354953 3.348462 2.256419 15 H 2.192669 1.081766 2.256315 3.348535 3.355367 16 H 4.916764 4.180433 3.882924 4.556117 5.142969 17 H 4.292113 3.887050 4.447189 5.097557 5.041126 18 H 3.826906 4.244458 5.001844 5.056670 4.396012 19 H 4.126782 4.877861 5.107694 4.513506 3.826564 20 H 4.067645 4.441378 3.902624 3.058567 3.139037 21 H 5.361403 5.639449 5.232128 4.654350 4.713004 22 H 4.294318 3.930390 3.004500 2.917063 3.756832 23 H 5.597409 5.313201 4.630598 4.563304 5.169152 6 7 8 9 10 6 O 0.000000 7 O 4.489251 0.000000 8 C 4.406102 5.095185 0.000000 9 C 5.080885 4.381774 1.466274 0.000000 10 C 5.190144 3.749439 2.448224 1.341905 0.000000 11 C 3.779741 5.203986 1.341869 2.448152 2.859698 12 C 3.857526 4.672274 2.510707 2.930774 2.596310 13 C 4.713058 3.893668 2.930312 2.510472 1.510740 14 H 4.500046 2.834443 4.250740 3.726770 4.018800 15 H 2.834505 4.500280 3.759559 4.234784 4.898211 16 H 3.716011 6.031131 2.111375 3.441239 3.948040 17 H 4.816026 5.864294 1.087786 2.202345 3.407261 18 H 5.830791 4.769274 2.202395 1.087874 2.111489 19 H 6.001901 3.657066 3.441404 2.111566 1.088452 20 H 4.519364 3.129874 3.743901 3.243562 2.131822 21 H 5.701222 4.723864 3.663641 3.188271 2.123270 22 H 3.025858 4.388525 3.203309 3.678152 3.307837 23 H 4.623640 5.645790 3.231183 3.732620 3.361799 11 12 13 14 15 11 C 0.000000 12 C 1.510552 0.000000 13 C 2.596039 1.560119 0.000000 14 H 4.912775 5.231415 4.842883 0.000000 15 H 4.051329 4.815483 5.269081 2.721443 0.000000 16 H 1.088464 2.221249 3.575566 5.604287 4.214603 17 H 2.111402 3.499020 4.016935 4.520787 3.699348 18 H 3.407288 4.017721 3.498888 3.632020 4.477376 19 H 3.948007 3.575696 2.221511 4.157034 5.571783 20 H 3.365626 2.192743 1.098546 4.682105 5.328424 21 H 3.302331 2.193770 1.100034 5.839512 6.349773 22 H 2.127505 1.099111 2.195124 5.185355 4.559487 23 H 2.128158 1.098940 2.191232 6.325146 5.803968 16 17 18 19 20 16 H 0.000000 17 H 2.439856 0.000000 18 H 4.306690 2.500989 0.000000 19 H 5.036256 4.306840 2.440152 0.000000 20 H 4.275729 4.814231 4.146108 2.514191 0.000000 21 H 4.208008 4.717871 4.090851 2.541185 1.740566 22 H 2.540704 4.110342 4.737049 4.211369 2.313097 23 H 2.514415 4.129463 4.799552 4.273568 2.857958 21 22 23 21 H 0.000000 22 H 2.922200 0.000000 23 H 2.308246 1.738766 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): 1.0610945 0.6807343 0.5778005 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 768.6261425143 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= 9.97D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000503 -0.000029 0.000089 Rot= 1.000000 0.000032 0.000151 0.000020 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709507794 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-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= 1.62D-01 1.38D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-03 8.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D-05 7.30D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.81D-08 2.67D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.63D-11 8.58D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.22D-14 2.77D-08. 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 0.000202171 -0.000015739 -0.000109931 2 6 0.000241937 0.000010400 -0.000130226 3 6 -0.000049563 0.000012122 -0.000060746 4 8 -0.000327560 0.000017161 -0.000035636 5 6 -0.000091340 -0.000005432 -0.000035473 6 8 -0.000169555 -0.000007755 -0.000055770 7 8 -0.000220245 0.000026118 -0.000005164 8 6 -0.000003966 -0.000028633 0.000080643 9 6 0.000285590 0.000028123 -0.000042277 10 6 0.000243727 -0.000014727 0.000082199 11 6 -0.000082618 -0.000001742 0.000157309 12 6 0.000259148 0.000005551 0.000117873 13 6 -0.000264325 -0.000081014 0.000311851 14 1 0.000036476 0.000009625 0.000005039 15 1 0.000045268 -0.000017235 0.000008176 16 1 -0.000023403 -0.000016103 0.000014783 17 1 -0.000009058 -0.000004872 0.000014250 18 1 0.000059147 0.000022789 0.000022032 19 1 0.000033021 0.000015342 -0.000002181 20 1 -0.000263150 0.000069747 0.000018077 21 1 0.000070852 0.000112827 -0.000198896 22 1 -0.000111310 -0.000091052 -0.000062270 23 1 0.000138756 -0.000045503 -0.000093663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327560 RMS 0.000118954 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 = 0.000000181 at pt 9 Maximum DWI gradient std dev = 0.264039853 at pt 78 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27686 NET REACTION COORDINATE UP TO THIS POINT = 13.38226 # 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 1.120740 -0.668576 -1.696803 2 6 0 1.126332 0.668019 -1.699818 3 6 0 1.580712 1.133396 -0.361632 4 8 0 1.836997 0.001417 0.412733 5 6 0 1.574837 -1.132289 -0.357491 6 8 0 1.728096 2.245495 0.061115 7 8 0 1.722548 -2.243725 0.066420 8 6 0 -2.354236 0.732770 -0.592794 9 6 0 -2.316481 -0.733004 -0.608111 10 6 0 -1.900479 -1.430379 0.460301 11 6 0 -1.940440 1.429019 0.477140 12 6 0 -1.410186 0.777804 1.732785 13 6 0 -1.477326 -0.780336 1.756806 14 1 0 0.846481 -1.361601 -2.480801 15 1 0 0.856530 1.359800 -2.486495 16 1 0 -1.965296 2.517150 0.466804 17 1 0 -2.727120 1.249942 -1.474150 18 1 0 -2.639374 -1.249465 -1.509525 19 1 0 -1.881427 -2.518301 0.432472 20 1 0 -0.503114 -1.191271 2.054833 21 1 0 -2.173646 -1.113826 2.541069 22 1 0 -0.373797 1.113557 1.880625 23 1 0 -1.958299 1.186015 2.593257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336610 0.000000 3 C 2.289402 1.487877 0.000000 4 O 2.326382 2.326429 1.395242 0.000000 5 C 1.488285 2.290002 2.265697 1.395443 0.000000 6 O 3.457017 2.439556 1.198834 2.274068 3.407074 7 O 2.439718 3.457358 3.407095 2.274575 1.198669 8 C 3.906157 3.652950 3.962039 4.371772 4.355620 9 C 3.606091 3.873971 4.328085 4.339686 3.919770 10 C 3.789618 4.269774 4.400820 4.002628 3.582661 11 C 4.300786 3.837103 3.631728 4.038716 4.428779 12 C 4.501075 4.269512 3.668582 3.590196 4.114373 13 C 4.323177 4.563444 4.183509 3.660930 3.729588 14 H 1.081737 2.192626 3.354845 3.348354 2.256442 15 H 2.192653 1.081764 2.256267 3.348438 3.355463 16 H 4.934943 4.203772 3.895543 4.559525 5.150768 17 H 4.305382 3.903671 4.450696 5.094144 5.042696 18 H 3.809326 4.230071 4.980443 5.029679 4.370410 19 H 4.119260 4.872977 5.094301 4.491775 3.806682 20 H 4.121272 4.495492 3.947874 3.097598 3.184440 21 H 5.386166 5.661267 5.250798 4.675343 4.738472 22 H 4.267040 3.907488 2.974595 2.877355 3.721581 23 H 5.596839 5.311662 4.610719 4.534559 5.154076 6 7 8 9 10 6 O 0.000000 7 O 4.489227 0.000000 8 C 4.402428 5.090604 0.000000 9 C 5.067339 4.364748 1.466340 0.000000 10 C 5.180537 3.734033 2.448289 1.341974 0.000000 11 C 3.781252 5.203386 1.341919 2.448167 2.859728 12 C 3.846740 4.660518 2.510294 2.929796 2.595318 13 C 4.722897 3.903602 2.929006 2.509832 1.510809 14 H 4.499970 2.834426 4.265624 3.729133 4.024997 15 H 2.834501 4.500306 3.779985 4.239829 4.906099 16 H 3.725524 6.035432 2.111406 3.441261 3.948067 17 H 4.816338 5.863328 1.087795 2.202435 3.407280 18 H 5.810030 4.743261 2.202488 1.087906 2.111613 19 H 5.988349 3.632908 3.441537 2.111723 1.088444 20 H 4.556816 3.164651 3.760121 3.254164 2.133620 21 H 5.714788 4.751935 3.641926 3.175337 2.122363 22 H 3.001642 4.354003 3.191385 3.657543 3.289330 23 H 4.596058 5.629979 3.242393 3.749625 3.376147 11 12 13 14 15 11 C 0.000000 12 C 1.510595 0.000000 13 C 2.594855 1.559770 0.000000 14 H 4.929899 5.236784 4.867778 0.000000 15 H 4.075655 4.824836 5.294589 2.721426 0.000000 16 H 1.088464 2.221752 3.574302 5.624871 4.245484 17 H 2.111507 3.498808 4.015356 4.539177 3.725514 18 H 3.407289 4.016627 3.498479 3.620378 4.470355 19 H 3.948014 3.574519 2.222090 4.155309 5.572831 20 H 3.379489 2.191746 1.098534 4.735229 5.383331 21 H 3.283329 2.194187 1.100520 5.865299 6.370023 22 H 2.126890 1.099404 2.195436 5.161155 4.543795 23 H 2.130099 1.098852 2.190324 6.332709 5.810106 16 17 18 19 20 16 H 0.000000 17 H 2.439978 0.000000 18 H 4.306698 2.501197 0.000000 19 H 5.036267 4.306978 2.440447 0.000000 20 H 4.290944 4.833161 4.155916 2.508547 0.000000 21 H 4.186881 4.692090 4.079536 2.550318 1.741580 22 H 2.549870 4.100152 4.712731 4.190524 2.315017 23 H 2.508739 4.139923 4.819569 4.289156 2.838830 21 22 23 21 H 0.000000 22 H 2.938856 0.000000 23 H 2.310491 1.738891 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): 1.0610073 0.6812935 0.5783045 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 768.7296741489 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= 0.000333 -0.000029 0.000070 Rot= 1.000000 0.000041 0.000118 0.000020 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709600163 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.52D-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= 1.62D-01 1.37D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.41D-03 8.25D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-05 6.92D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.75D-08 2.63D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.52D-11 8.44D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.96D-14 2.61D-08. 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 0.000184942 -0.000010287 -0.000115104 2 6 0.000243690 -0.000000940 -0.000145407 3 6 -0.000034270 0.000008141 -0.000068959 4 8 -0.000298859 0.000015451 -0.000023007 5 6 -0.000091383 -0.000002727 -0.000029028 6 8 -0.000153674 -0.000000722 -0.000069334 7 8 -0.000220097 0.000020348 0.000000541 8 6 -0.000076162 -0.000049503 0.000108143 9 6 0.000376618 0.000051393 -0.000077875 10 6 0.000345216 -0.000021773 0.000097643 11 6 -0.000154200 0.000005298 0.000229559 12 6 0.000392107 0.000005124 0.000138378 13 6 -0.000405220 -0.000096359 0.000432668 14 1 0.000030164 0.000003379 -0.000004681 15 1 0.000041313 -0.000010739 -0.000004089 16 1 -0.000038727 -0.000024736 0.000022259 17 1 -0.000020311 -0.000011637 0.000026539 18 1 0.000079902 0.000031181 0.000024281 19 1 0.000050161 0.000026022 -0.000006374 20 1 -0.000390841 0.000109190 0.000014504 21 1 0.000111674 0.000169821 -0.000294918 22 1 -0.000187183 -0.000138759 -0.000095289 23 1 0.000215138 -0.000077165 -0.000160448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432668 RMS 0.000155703 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 = 0.000000454 at pt 11 Maximum DWI gradient std dev = 0.267293463 at pt 57 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27798 NET REACTION COORDINATE UP TO THIS POINT = 13.66023 # 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 1.125675 -0.668807 -1.700268 2 6 0 1.133190 0.667759 -1.704273 3 6 0 1.580028 1.133431 -0.363733 4 8 0 1.831102 0.001745 0.412653 5 6 0 1.572268 -1.132261 -0.358245 6 8 0 1.725053 2.245640 0.059589 7 8 0 1.718030 -2.243564 0.066537 8 6 0 -2.357116 0.732587 -0.588571 9 6 0 -2.304012 -0.732687 -0.609832 10 6 0 -1.890279 -1.430281 0.459468 11 6 0 -1.946765 1.428814 0.482834 12 6 0 -1.400134 0.776530 1.730941 13 6 0 -1.493057 -0.779401 1.763798 14 1 0 0.855158 -1.362047 -2.485377 15 1 0 0.868619 1.359321 -2.492920 16 1 0 -1.980357 2.516725 0.476024 17 1 0 -2.737395 1.249349 -1.467014 18 1 0 -2.614198 -1.248574 -1.516057 19 1 0 -1.861793 -2.517885 0.428415 20 1 0 -0.534735 -1.202525 2.094171 21 1 0 -2.219000 -1.096263 2.528458 22 1 0 -0.355062 1.095925 1.853136 23 1 0 -1.921136 1.196714 2.602195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336593 0.000000 3 C 2.289285 1.487805 0.000000 4 O 2.326307 2.326378 1.395180 0.000000 5 C 1.488375 2.290120 2.265712 1.395439 0.000000 6 O 3.456928 2.439512 1.198850 2.273976 3.407072 7 O 2.439743 3.457398 3.407091 2.274641 1.198616 8 C 3.915304 3.664864 3.963878 4.367808 4.355544 9 C 3.599429 3.869548 4.316101 4.322503 3.904932 10 C 3.786856 4.269064 4.392415 3.987676 3.570252 11 C 4.313449 3.853410 3.638983 4.039026 4.432845 12 C 4.499101 4.269690 3.660109 3.574781 4.104065 13 C 4.343932 4.584644 4.198710 3.672304 3.744835 14 H 1.081738 2.192609 3.354731 3.348279 2.256488 15 H 2.192642 1.081768 2.256229 3.348394 3.355584 16 H 4.952908 4.226883 3.910886 4.566876 5.160644 17 H 4.319379 3.921220 4.457668 5.095177 5.047239 18 H 3.789026 4.213154 4.959167 5.004389 4.345176 19 H 4.107962 4.864833 5.079935 4.470599 3.785704 20 H 4.176074 4.550617 3.996274 3.142444 3.233998 21 H 5.408484 5.680225 5.269622 4.699529 4.765297 22 H 4.234802 3.879869 2.942871 2.837523 3.683697 23 H 5.592353 5.306069 4.588995 4.505700 5.137334 6 7 8 9 10 6 O 0.000000 7 O 4.489214 0.000000 8 C 4.401538 5.088561 0.000000 9 C 5.054890 4.349372 1.466390 0.000000 10 C 5.171356 3.719639 2.448330 1.342093 0.000000 11 C 3.785312 5.204843 1.342024 2.448189 2.859749 12 C 3.836469 4.649102 2.509558 2.928130 2.593627 13 C 4.734072 3.916062 2.926832 2.508774 1.510862 14 H 4.499885 2.834411 4.278325 3.727481 4.026684 15 H 2.834492 4.500345 3.797987 4.241239 4.910193 16 H 3.738578 6.042027 2.111506 3.441295 3.948069 17 H 4.820431 5.865409 1.087804 2.202510 3.407250 18 H 5.789757 4.718348 2.202572 1.087934 2.111818 19 H 5.974334 3.608509 3.441682 2.111976 1.088420 20 H 4.597391 3.204686 3.776617 3.265382 2.135797 21 H 5.728802 4.783049 3.616578 3.160423 2.121401 22 H 2.977505 4.317619 3.178390 3.634341 3.268167 23 H 4.567251 5.613252 3.253687 3.766470 3.390182 11 12 13 14 15 11 C 0.000000 12 C 1.510646 0.000000 13 C 2.592862 1.559050 0.000000 14 H 4.944689 5.238052 4.889690 0.000000 15 H 4.097113 4.829895 5.317076 2.721412 0.000000 16 H 1.088451 2.222556 3.572152 5.644015 4.274445 17 H 2.111684 3.498391 4.012773 4.556631 3.750722 18 H 3.407263 4.014722 3.497789 3.604010 4.459304 19 H 3.947989 3.572516 2.222957 4.148248 5.569747 20 H 3.393256 2.190322 1.098436 4.788477 5.438186 21 H 3.261089 2.194067 1.100954 5.887242 6.385728 22 H 2.126514 1.099600 2.195419 5.131174 4.522718 23 H 2.132186 1.098673 2.188880 6.335491 5.811142 16 17 18 19 20 16 H 0.000000 17 H 2.440235 0.000000 18 H 4.306695 2.501440 0.000000 19 H 5.036231 4.307131 2.440950 0.000000 20 H 4.305931 4.852364 4.166538 2.503198 0.000000 21 H 4.162105 4.662019 4.066630 2.561012 1.742597 22 H 2.560604 4.089308 4.685278 4.166496 2.318027 23 H 2.503306 4.150604 4.839398 4.304310 2.817187 21 22 23 21 H 0.000000 22 H 2.955674 0.000000 23 H 2.313418 1.738917 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): 1.0612080 0.6816017 0.5785933 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 768.8193411259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000195 -0.000020 0.000055 Rot= 1.000000 0.000042 0.000103 0.000022 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709720999 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=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.52D-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= 1.62D-01 1.37D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-03 8.29D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-05 6.55D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-08 2.57D-05. 48 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.37D-11 8.25D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.67D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172579 -0.000011028 -0.000118237 2 6 0.000248423 -0.000010024 -0.000156759 3 6 -0.000014883 0.000003273 -0.000079509 4 8 -0.000258960 0.000008910 -0.000028391 5 6 -0.000088160 -0.000001963 -0.000028439 6 8 -0.000135868 -0.000001137 -0.000084926 7 8 -0.000215622 0.000012358 -0.000000871 8 6 -0.000144921 -0.000060895 0.000143023 9 6 0.000474689 0.000069936 -0.000104410 10 6 0.000433137 -0.000021747 0.000100553 11 6 -0.000234306 0.000010184 0.000291744 12 6 0.000480885 -0.000011846 0.000123541 13 6 -0.000559049 -0.000090392 0.000521659 14 1 0.000026258 0.000000300 -0.000009064 15 1 0.000039364 -0.000007298 -0.000011030 16 1 -0.000054183 -0.000030324 0.000030600 17 1 -0.000031723 -0.000016737 0.000037270 18 1 0.000100224 0.000037174 0.000023347 19 1 0.000068615 0.000034163 -0.000010020 20 1 -0.000472101 0.000131214 0.000009136 21 1 0.000126842 0.000204673 -0.000347789 22 1 -0.000217292 -0.000159924 -0.000112501 23 1 0.000256050 -0.000088871 -0.000188928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559049 RMS 0.000186166 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 = 0.000000749 at pt 13 Maximum DWI gradient std dev = 0.231139297 at pt 55 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27858 NET REACTION COORDINATE UP TO THIS POINT = 13.93882 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129567 -0.669118 -1.703129 2 6 0 1.139053 0.667411 -1.708109 3 6 0 1.579950 1.133348 -0.365769 4 8 0 1.826962 0.001918 0.412240 5 6 0 1.570275 -1.132340 -0.358967 6 8 0 1.722873 2.245663 0.058026 7 8 0 1.714346 -2.243531 0.066534 8 6 0 -2.360949 0.732382 -0.584113 9 6 0 -2.291451 -0.732150 -0.611623 10 6 0 -1.879879 -1.429972 0.458559 11 6 0 -1.953973 1.428663 0.488733 12 6 0 -1.390603 0.775007 1.728718 13 6 0 -1.509661 -0.777862 1.770283 14 1 0 0.861767 -1.362560 -2.488995 15 1 0 0.878723 1.358776 -2.498349 16 1 0 -1.996991 2.516237 0.485742 17 1 0 -2.749280 1.248510 -1.459411 18 1 0 -2.588228 -1.247246 -1.522815 19 1 0 -1.840987 -2.517116 0.424186 20 1 0 -0.568747 -1.212596 2.133399 21 1 0 -2.265000 -1.077038 2.513849 22 1 0 -0.337701 1.077465 1.825223 23 1 0 -1.883902 1.206418 2.610266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336571 0.000000 3 C 2.289162 1.487738 0.000000 4 O 2.326249 2.326366 1.395151 0.000000 5 C 1.488479 2.290248 2.265719 1.395417 0.000000 6 O 3.456823 2.439459 1.198863 2.273916 3.407062 7 O 2.439765 3.457441 3.407089 2.274695 1.198563 8 C 3.924297 3.676629 3.967258 4.366337 4.356880 9 C 3.591479 3.863859 4.304448 4.306794 3.890618 10 C 3.782666 4.267014 4.384123 3.974056 3.558159 11 C 4.325872 3.869422 3.647738 4.041896 4.438204 12 C 4.496035 4.268784 3.652323 3.561391 4.094289 13 C 4.363707 4.604748 4.214396 3.685837 3.761032 14 H 1.081742 2.192591 3.354614 3.348219 2.256547 15 H 2.192635 1.081775 2.256199 3.348395 3.355720 16 H 4.971218 4.250401 3.928353 4.577097 5.172140 17 H 4.333838 3.939373 4.466716 5.098927 5.053512 18 H 3.766795 4.194385 4.937579 4.979834 4.319825 19 H 4.094479 4.854743 5.064852 4.449666 3.763993 20 H 4.230672 4.605235 4.045515 3.190119 3.285383 21 H 5.428848 5.696982 5.287877 4.724940 4.792230 22 H 4.201512 3.851413 2.912208 2.799838 3.646135 23 H 5.586055 5.298788 4.567318 4.478019 5.120300 6 7 8 9 10 6 O 0.000000 7 O 4.489210 0.000000 8 C 4.402268 5.087969 0.000000 9 C 5.042876 4.334810 1.466439 0.000000 10 C 5.162415 3.705943 2.448340 1.342251 0.000000 11 C 3.791067 5.207670 1.342175 2.448222 2.859754 12 C 3.827240 4.638441 2.508501 2.925791 2.591260 13 C 4.745819 3.930033 2.923818 2.507342 1.510935 14 H 4.499789 2.834384 4.289902 3.723536 4.026070 15 H 2.834468 4.500389 3.814727 4.240484 4.912260 16 H 3.754136 6.050218 2.111680 3.441357 3.948039 17 H 4.826705 5.869141 1.087812 2.202582 3.407159 18 H 5.769320 4.693693 2.202667 1.087966 2.112106 19 H 5.959801 3.583735 3.441840 2.112326 1.088383 20 H 4.638777 3.247656 3.792071 3.276230 2.138084 21 H 5.742346 4.815106 3.588952 3.144555 2.120636 22 H 2.955273 4.281693 3.165046 3.609718 3.245508 23 H 4.539029 5.596437 3.264406 3.782158 3.403000 11 12 13 14 15 11 C 0.000000 12 C 1.510701 0.000000 13 C 2.590085 1.557982 0.000000 14 H 4.958446 5.237506 4.909887 0.000000 15 H 4.117245 4.833086 5.337679 2.721405 0.000000 16 H 1.088428 2.223640 3.569121 5.662740 4.302818 17 H 2.111926 3.497767 4.009210 4.573554 3.775441 18 H 3.407212 4.012017 3.496873 3.584587 4.445533 19 H 3.947924 3.569696 2.224131 4.138176 5.564222 20 H 3.405881 2.188557 1.098255 4.841011 5.491831 21 H 3.236723 2.193416 1.101333 5.906492 6.398305 22 H 2.126472 1.099725 2.195165 5.099503 4.500233 23 H 2.134293 1.098447 2.187007 6.335678 5.809755 16 17 18 19 20 16 H 0.000000 17 H 2.440633 0.000000 18 H 4.306700 2.501751 0.000000 19 H 5.036146 4.307304 2.441669 0.000000 20 H 4.319589 4.870323 4.177008 2.498354 0.000000 21 H 4.134812 4.629201 4.053160 2.572995 1.743672 22 H 2.572453 4.078454 4.656018 4.140506 2.322226 23 H 2.498403 4.160880 4.857870 4.318043 2.794399 21 22 23 21 H 0.000000 22 H 2.971627 0.000000 23 H 2.317047 1.738867 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): 1.0616448 0.6816869 0.5787023 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 768.8948605039 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= 0.000099 -0.000007 0.000046 Rot= 1.000000 0.000039 0.000102 0.000025 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709865993 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-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= 1.61D-01 1.36D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-03 8.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.39D-05 6.35D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.57D-08 2.49D-05. 49 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.22D-11 8.03D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.42D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164445 -0.000015124 -0.000120349 2 6 0.000254156 -0.000017685 -0.000164315 3 6 0.000010371 -0.000000886 -0.000091392 4 8 -0.000212637 0.000002366 -0.000042442 5 6 -0.000080516 -0.000004125 -0.000033752 6 8 -0.000112615 -0.000007274 -0.000100727 7 8 -0.000210898 0.000003123 -0.000006084 8 6 -0.000200872 -0.000066092 0.000176437 9 6 0.000557347 0.000086161 -0.000120372 10 6 0.000496116 -0.000015317 0.000103208 11 6 -0.000307818 0.000012556 0.000340191 12 6 0.000502010 -0.000029056 0.000099970 13 6 -0.000690365 -0.000079198 0.000571866 14 1 0.000023408 -0.000001261 -0.000010716 15 1 0.000038329 -0.000005942 -0.000014230 16 1 -0.000067343 -0.000035362 0.000038160 17 1 -0.000041033 -0.000020501 0.000045078 18 1 0.000117684 0.000043363 0.000024045 19 1 0.000083892 0.000041476 -0.000011386 20 1 -0.000505500 0.000143900 -0.000006776 21 1 0.000130868 0.000218626 -0.000366124 22 1 -0.000213814 -0.000165148 -0.000118918 23 1 0.000264786 -0.000088597 -0.000191374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690365 RMS 0.000206029 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 = 0.000000859 at pt 11 Maximum DWI gradient std dev = 0.204316112 at pt 183 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27878 NET REACTION COORDINATE UP TO THIS POINT = 14.21760 # 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 1.133019 -0.669511 -1.705762 2 6 0 1.144585 0.666973 -1.711729 3 6 0 1.580400 1.133162 -0.367882 4 8 0 1.823930 0.001959 0.411544 5 6 0 1.568652 -1.132512 -0.359752 6 8 0 1.721332 2.245576 0.056334 7 8 0 1.711007 -2.243610 0.066431 8 6 0 -2.365419 0.732164 -0.579355 9 6 0 -2.278538 -0.731357 -0.613385 10 6 0 -1.869369 -1.429442 0.457783 11 6 0 -1.962043 1.428541 0.495021 12 6 0 -1.382009 0.773262 1.726501 13 6 0 -1.526718 -0.775848 1.776360 14 1 0 0.867334 -1.363148 -2.492184 15 1 0 0.887999 1.358154 -2.503366 16 1 0 -2.015259 2.515638 0.496208 17 1 0 -2.762248 1.247425 -1.451357 18 1 0 -2.561076 -1.245405 -1.529724 19 1 0 -1.819133 -2.515964 0.419995 20 1 0 -0.604024 -1.221148 2.171228 21 1 0 -2.310153 -1.057011 2.498040 22 1 0 -0.322253 1.058685 1.797880 23 1 0 -1.847778 1.214888 2.617633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336548 0.000000 3 C 2.289040 1.487679 0.000000 4 O 2.326202 2.326379 1.395146 0.000000 5 C 1.488586 2.290375 2.265718 1.395381 0.000000 6 O 3.456708 2.439400 1.198869 2.273878 3.407039 7 O 2.439780 3.457481 3.407091 2.274738 1.198514 8 C 3.933516 3.688719 3.971776 4.366431 4.359146 9 C 3.582713 3.857390 4.292797 4.291675 3.876355 10 C 3.777930 4.264464 4.376022 3.961250 3.546339 11 C 4.338741 3.885983 3.657971 4.046689 4.444708 12 C 4.493037 4.268067 3.645797 3.549938 4.085440 13 C 4.382999 4.624322 4.230399 3.700615 3.777764 14 H 1.081748 2.192571 3.354502 3.348168 2.256614 15 H 2.192631 1.081784 2.256176 3.348422 3.355858 16 H 4.990541 4.275180 3.947995 4.589676 5.185180 17 H 4.348847 3.958290 4.477228 5.104372 5.060869 18 H 3.742857 4.173996 4.915209 4.955070 4.293744 19 H 4.079636 4.843445 5.049128 4.428534 3.741529 20 H 4.284002 4.658324 4.094089 3.238431 3.336800 21 H 5.447709 5.712222 5.305353 4.750318 4.818486 22 H 4.168931 3.823925 2.883776 2.764904 3.610019 23 H 5.579234 5.291296 4.546689 4.451905 5.103636 6 7 8 9 10 6 O 0.000000 7 O 4.489210 0.000000 8 C 4.404094 5.088175 0.000000 9 C 5.030867 4.320362 1.466493 0.000000 10 C 5.153645 3.692576 2.448318 1.342438 0.000000 11 C 3.798321 5.211494 1.342362 2.448243 2.859727 12 C 3.819410 4.628617 2.507141 2.922791 2.588256 13 C 4.757870 3.944749 2.920088 2.505612 1.511039 14 H 4.499683 2.834344 4.301155 3.718273 4.024455 15 H 2.834435 4.500433 3.831241 4.238519 4.913468 16 H 3.772073 6.059720 2.111925 3.441437 3.947964 17 H 4.834452 5.873757 1.087821 2.202670 3.407003 18 H 5.748178 4.668492 2.202785 1.088003 2.112466 19 H 5.944696 3.558240 3.442015 2.112759 1.088339 20 H 4.679555 3.291651 3.805739 3.286025 2.140182 21 H 5.755162 4.846696 3.560135 3.128580 2.120293 22 H 2.935632 4.247024 3.151570 3.584062 3.221833 23 H 4.512329 5.579855 3.274402 3.796432 3.414367 11 12 13 14 15 11 C 0.000000 12 C 1.510752 0.000000 13 C 2.586632 1.556653 0.000000 14 H 4.972151 5.236515 4.929185 0.000000 15 H 4.137392 4.835990 5.357320 2.721404 0.000000 16 H 1.088400 2.224973 3.565298 5.681972 4.331988 17 H 2.112231 3.496952 4.004788 4.590455 3.800433 18 H 3.407113 4.008518 3.495794 3.562890 4.429742 19 H 3.947806 3.566096 2.225586 4.126364 5.557283 20 H 3.416831 2.186484 1.097988 4.892082 5.543533 21 H 3.211111 2.192401 1.101655 5.923890 6.408998 22 H 2.126769 1.099838 2.194701 5.068041 4.478293 23 H 2.136395 1.098222 2.184914 6.334692 5.807721 16 17 18 19 20 16 H 0.000000 17 H 2.441182 0.000000 18 H 4.306712 2.502162 0.000000 19 H 5.036000 4.307497 2.442582 0.000000 20 H 4.331380 4.886196 4.186608 2.493963 0.000000 21 H 4.105864 4.594840 4.039968 2.586100 1.744885 22 H 2.585215 4.067769 4.625377 4.113068 2.327321 23 H 2.494082 4.170611 4.874670 4.330091 2.771367 21 22 23 21 H 0.000000 22 H 2.986326 0.000000 23 H 2.321556 1.738856 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): 1.0622832 0.6815688 0.5786534 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 768.9560829640 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= 1.04D-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= 0.000041 0.000006 0.000037 Rot= 1.000000 0.000032 0.000100 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710025408 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-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= 1.61D-01 1.36D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-03 8.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-05 6.29D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-08 2.40D-05. 48 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-11 7.75D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.20D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160894 -0.000019014 -0.000123040 2 6 0.000260727 -0.000023584 -0.000170316 3 6 0.000036810 -0.000004814 -0.000102912 4 8 -0.000169197 0.000002478 -0.000060850 5 6 -0.000067130 -0.000009274 -0.000044397 6 8 -0.000081131 -0.000013292 -0.000117512 7 8 -0.000205911 -0.000004274 -0.000015693 8 6 -0.000237794 -0.000069197 0.000201691 9 6 0.000606751 0.000100721 -0.000124473 10 6 0.000529233 -0.000004329 0.000108819 11 6 -0.000365055 0.000012326 0.000373632 12 6 0.000465274 -0.000032946 0.000091913 13 6 -0.000768318 -0.000062092 0.000565559 14 1 0.000021369 -0.000002087 -0.000011316 15 1 0.000037896 -0.000005560 -0.000015611 16 1 -0.000076695 -0.000041728 0.000044104 17 1 -0.000046255 -0.000023820 0.000050190 18 1 0.000129436 0.000050482 0.000028618 19 1 0.000092323 0.000049223 -0.000009597 20 1 -0.000501353 0.000140120 -0.000008136 21 1 0.000132851 0.000213732 -0.000358101 22 1 -0.000206727 -0.000166960 -0.000117687 23 1 0.000252003 -0.000086108 -0.000184884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768318 RMS 0.000213809 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 = 0.000000744 at pt 11 Maximum DWI gradient std dev = 0.186554252 at pt 69 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27883 NET REACTION COORDINATE UP TO THIS POINT = 14.49642 # 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 1.136345 -0.669951 -1.708404 2 6 0 1.150087 0.666481 -1.715362 3 6 0 1.581341 1.132921 -0.370183 4 8 0 1.821660 0.001938 0.410545 5 6 0 1.567356 -1.132738 -0.360722 6 8 0 1.720393 2.245430 0.054402 7 8 0 1.707890 -2.243758 0.066137 8 6 0 -2.370280 0.731897 -0.574275 9 6 0 -2.265271 -0.730324 -0.614961 10 6 0 -1.858768 -1.428717 0.457289 11 6 0 -1.970850 1.428379 0.501770 12 6 0 -1.374715 0.771293 1.724623 13 6 0 -1.544145 -0.773534 1.782189 14 1 0 0.872401 -1.363774 -2.495258 15 1 0 0.896974 1.357486 -2.508285 16 1 0 -2.034849 2.514846 0.507436 17 1 0 -2.775747 1.246055 -1.442958 18 1 0 -2.532851 -1.243057 -1.536559 19 1 0 -1.796448 -2.514438 0.416052 20 1 0 -0.640330 -1.228371 2.207848 21 1 0 -2.354226 -1.036731 2.481334 22 1 0 -0.309079 1.039727 1.771863 23 1 0 -1.813713 1.222051 2.624462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336521 0.000000 3 C 2.288930 1.487633 0.000000 4 O 2.326163 2.326394 1.395138 0.000000 5 C 1.488687 2.290492 2.265721 1.395354 0.000000 6 O 3.456594 2.439343 1.198868 2.273840 3.407017 7 O 2.439780 3.457509 3.407102 2.274799 1.198467 8 C 3.943076 3.701262 3.977158 4.367502 4.362046 9 C 3.573550 3.850534 4.281124 4.276784 3.862073 10 C 3.773150 4.261863 4.368186 3.948989 3.534838 11 C 4.352301 3.903384 3.669559 4.052924 4.452203 12 C 4.490912 4.268385 3.641052 3.540555 4.077963 13 C 4.402272 4.643855 4.246874 3.716370 3.795067 14 H 1.081756 2.192551 3.354403 3.348126 2.256675 15 H 2.192626 1.081795 2.256162 3.348450 3.355987 16 H 5.010923 4.301290 3.969479 4.603994 5.199466 17 H 4.364173 3.977723 4.488637 5.110720 5.068771 18 H 3.717658 4.152389 4.892063 4.929806 4.266903 19 H 4.064077 4.831484 5.032976 4.407141 3.718555 20 H 4.336524 4.710375 4.142193 3.287150 3.388300 21 H 5.465576 5.726552 5.322333 4.775461 4.844100 22 H 4.138177 3.798581 2.858450 2.733175 3.576105 23 H 5.572813 5.284585 4.527940 4.427872 5.088024 6 7 8 9 10 6 O 0.000000 7 O 4.489221 0.000000 8 C 4.406770 5.088823 0.000000 9 C 5.018832 4.305855 1.466551 0.000000 10 C 5.145102 3.679449 2.448269 1.342653 0.000000 11 C 3.806965 5.216080 1.342574 2.448218 2.859640 12 C 3.813452 4.619910 2.505521 2.919177 2.584664 13 C 4.770387 3.960066 2.915775 2.503641 1.511163 14 H 4.499579 2.834282 4.312423 3.712380 4.022566 15 H 2.834400 4.500465 3.847948 4.235967 4.914435 16 H 3.792053 6.070186 2.112231 3.441511 3.947811 17 H 4.843151 5.878704 1.087830 2.202780 3.406787 18 H 5.726323 4.642620 2.202921 1.088042 2.112886 19 H 5.929191 3.532152 3.442197 2.113255 1.088290 20 H 4.719919 3.336476 3.817799 3.294956 2.142239 21 H 5.767590 4.877590 3.530587 3.112690 2.120351 22 H 2.919272 4.214136 3.138100 3.557625 3.197320 23 H 4.488031 5.564041 3.283586 3.809138 3.424214 11 12 13 14 15 11 C 0.000000 12 C 1.510797 0.000000 13 C 2.582628 1.555156 0.000000 14 H 4.986218 5.235976 4.948195 0.000000 15 H 4.158109 4.839598 5.376660 2.721402 0.000000 16 H 1.088365 2.226499 3.560790 5.701927 4.362298 17 H 2.112598 3.495978 3.999645 4.607334 3.825731 18 H 3.406934 4.004272 3.494579 3.539692 4.412570 19 H 3.947603 3.561776 2.227271 4.113698 5.549600 20 H 3.426267 2.184373 1.097699 4.942256 5.593913 21 H 3.184716 2.191119 1.101956 5.940080 6.418634 22 H 2.127362 1.099940 2.193948 5.037959 4.458161 23 H 2.138477 1.098004 2.182762 6.333501 5.806140 16 17 18 19 20 16 H 0.000000 17 H 2.441884 0.000000 18 H 4.306710 2.502686 0.000000 19 H 5.035761 4.307697 2.443642 0.000000 20 H 4.341401 4.900120 4.195525 2.490203 0.000000 21 H 4.075779 4.559480 4.027150 2.600024 1.746128 22 H 2.598660 4.057351 4.593682 4.084432 2.333255 23 H 2.490386 4.179712 4.889582 4.340361 2.748630 21 22 23 21 H 0.000000 22 H 2.999609 0.000000 23 H 2.326958 1.738992 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): 1.0630940 0.6812233 0.5784337 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 768.9935521976 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= -0.000009 0.000012 0.000039 Rot= 1.000000 0.000020 0.000094 0.000015 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710191152 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-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= 1.61D-01 1.35D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.39D-03 8.39D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-05 6.22D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.37D-08 2.30D-05. 48 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.93D-11 7.43D-07. 14 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.00D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162580 -0.000020108 -0.000129025 2 6 0.000267366 -0.000025942 -0.000177090 3 6 0.000060448 -0.000007115 -0.000114311 4 8 -0.000125214 0.000005307 -0.000082695 5 6 -0.000049982 -0.000012430 -0.000057697 6 8 -0.000043408 -0.000015280 -0.000136693 7 8 -0.000195635 -0.000007482 -0.000030889 8 6 -0.000253612 -0.000073175 0.000219108 9 6 0.000629877 0.000110781 -0.000117290 10 6 0.000538084 0.000006300 0.000122567 11 6 -0.000403282 0.000007569 0.000392251 12 6 0.000396865 -0.000032969 0.000102149 13 6 -0.000812436 -0.000050528 0.000539374 14 1 0.000020274 -0.000002368 -0.000011877 15 1 0.000037667 -0.000005326 -0.000016450 16 1 -0.000081807 -0.000047441 0.000048157 17 1 -0.000047595 -0.000026105 0.000052147 18 1 0.000136001 0.000056797 0.000034743 19 1 0.000095319 0.000056278 -0.000005793 20 1 -0.000493268 0.000131238 -0.000001189 21 1 0.000136098 0.000202155 -0.000346220 22 1 -0.000201630 -0.000168357 -0.000111195 23 1 0.000227291 -0.000081800 -0.000172079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812436 RMS 0.000215356 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 = 0.000000388 at pt 17 Maximum DWI gradient std dev = 0.176972979 at pt 139 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27882 NET REACTION COORDINATE UP TO THIS POINT = 14.77524 # 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 1.139686 -0.670360 -1.711165 2 6 0 1.155599 0.666013 -1.719079 3 6 0 1.582742 1.132697 -0.372708 4 8 0 1.820113 0.001932 0.409196 5 6 0 1.566451 -1.132949 -0.361966 6 8 0 1.720057 2.245296 0.052188 7 8 0 1.705068 -2.243906 0.065552 8 6 0 -2.375200 0.731502 -0.568968 9 6 0 -2.251832 -0.729142 -0.616220 10 6 0 -1.848291 -1.427870 0.457231 11 6 0 -1.980041 1.428089 0.508870 12 6 0 -1.368932 0.769068 1.723319 13 6 0 -1.562196 -0.771067 1.787932 14 1 0 0.877208 -1.364356 -2.498369 15 1 0 0.905709 1.356852 -2.513181 16 1 0 -2.054968 2.513779 0.519131 17 1 0 -2.789027 1.244353 -1.434484 18 1 0 -2.503964 -1.240312 -1.543070 19 1 0 -1.773507 -2.512614 0.412650 20 1 0 -0.678206 -1.234706 2.243991 21 1 0 -2.397821 -1.016306 2.463634 22 1 0 -0.298293 1.020421 1.747731 23 1 0 -1.782335 1.228010 2.630854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336491 0.000000 3 C 2.288838 1.487602 0.000000 4 O 2.326131 2.326400 1.395116 0.000000 5 C 1.488776 2.290593 2.265730 1.395346 0.000000 6 O 3.456486 2.439290 1.198861 2.273796 3.407001 7 O 2.439760 3.457521 3.407123 2.274888 1.198421 8 C 3.952753 3.713971 3.983061 4.369179 4.365276 9 C 3.564373 3.843610 4.269625 4.262239 3.847985 10 C 3.768789 4.259581 4.360882 3.937490 3.523993 11 C 4.366319 3.921321 3.682100 4.060176 4.460367 12 C 4.490078 4.270127 3.638398 3.533472 4.072168 13 C 4.421989 4.663768 4.264190 3.733424 3.813325 14 H 1.081765 2.192530 3.354323 3.348096 2.256728 15 H 2.192615 1.081805 2.256157 3.348467 3.356101 16 H 5.031777 4.327998 3.991954 4.619276 5.214368 17 H 4.379208 3.996942 4.500245 5.117317 5.076618 18 H 3.691787 4.130067 4.868479 4.904300 4.239671 19 H 4.048603 4.819502 5.016920 4.386007 3.695785 20 H 4.389360 4.762510 4.190894 3.337266 3.440908 21 H 5.482935 5.740390 5.339282 4.800885 4.869607 22 H 4.109804 3.776001 2.836752 2.704929 3.544727 23 H 5.567328 5.279130 4.511565 4.406434 5.073999 6 7 8 9 10 6 O 0.000000 7 O 4.489247 0.000000 8 C 4.410049 5.089622 0.000000 9 C 5.006990 4.291431 1.466606 0.000000 10 C 5.137053 3.666836 2.448184 1.342894 0.000000 11 C 3.816688 5.221121 1.342803 2.448130 2.859463 12 C 3.809696 4.612557 2.503710 2.915062 2.580562 13 C 4.783768 3.976287 2.910957 2.501461 1.511293 14 H 4.499480 2.834193 4.323582 3.706328 4.020939 15 H 2.834363 4.500477 3.864633 4.233190 4.915541 16 H 3.813257 6.081050 2.112586 3.441557 3.947550 17 H 4.852207 5.883447 1.087835 2.202910 3.406515 18 H 5.704092 4.616364 2.203067 1.088079 2.113359 19 H 5.913766 3.506161 3.442368 2.113798 1.088232 20 H 4.760891 3.382909 3.828643 3.303438 2.144510 21 H 5.780142 4.908309 3.500289 3.096656 2.120618 22 H 2.906703 4.183182 3.124758 3.530659 3.172068 23 H 4.466670 5.549500 3.291940 3.820256 3.432592 11 12 13 14 15 11 C 0.000000 12 C 1.510843 0.000000 13 C 2.578154 1.553557 0.000000 14 H 5.000510 5.236343 4.967399 0.000000 15 H 4.179166 4.844318 5.396125 2.721397 0.000000 16 H 1.088321 2.228168 3.555685 5.722141 4.393064 17 H 2.113017 3.494894 3.993870 4.623688 3.850626 18 H 3.406658 3.999400 3.493235 3.515723 4.394570 19 H 3.947284 3.556820 2.229135 4.101075 5.541792 20 H 3.434515 2.182501 1.097447 4.992604 5.644081 21 H 3.157643 2.189575 1.102264 5.955537 6.427587 22 H 2.128203 1.100020 2.192828 5.009823 4.440516 23 H 2.140545 1.097793 2.180662 6.332650 5.805453 16 17 18 19 20 16 H 0.000000 17 H 2.442723 0.000000 18 H 4.306678 2.503320 0.000000 19 H 5.035394 4.307898 2.444823 0.000000 20 H 4.349915 4.912482 4.204195 2.487277 0.000000 21 H 4.044768 4.523156 4.014364 2.614429 1.747289 22 H 2.612563 4.047270 4.561280 4.054755 2.340129 23 H 2.487349 4.188158 4.902550 4.348882 2.726487 21 22 23 21 H 0.000000 22 H 3.011444 0.000000 23 H 2.333183 1.739362 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): 1.0640534 0.6806131 0.5780188 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 768.9954078269 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= 1.06D-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= -0.000070 0.000012 0.000052 Rot= 1.000000 0.000007 0.000091 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710359859 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=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-01 1.35D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.38D-03 8.41D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-05 6.15D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-08 2.21D-05. 47 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.79D-11 7.13D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000168267 -0.000018146 -0.000138037 2 6 0.000273199 -0.000024579 -0.000184567 3 6 0.000082375 -0.000006829 -0.000126645 4 8 -0.000078182 0.000006462 -0.000107497 5 6 -0.000034258 -0.000010444 -0.000069335 6 8 -0.000003113 -0.000012910 -0.000157519 7 8 -0.000178393 -0.000006763 -0.000049163 8 6 -0.000250025 -0.000078777 0.000230339 9 6 0.000643079 0.000113859 -0.000102298 10 6 0.000522117 0.000013209 0.000148483 11 6 -0.000423312 -0.000001257 0.000399283 12 6 0.000325850 -0.000043592 0.000120699 13 6 -0.000868889 -0.000049634 0.000532295 14 1 0.000019847 -0.000002223 -0.000012604 15 1 0.000037255 -0.000004866 -0.000017258 16 1 -0.000083408 -0.000050018 0.000050425 17 1 -0.000046540 -0.000026667 0.000051053 18 1 0.000140204 0.000061026 0.000040237 19 1 0.000095220 0.000060514 -0.000001019 20 1 -0.000488803 0.000129168 -0.000006775 21 1 0.000141542 0.000193985 -0.000342916 22 1 -0.000194742 -0.000166412 -0.000101716 23 1 0.000200710 -0.000075105 -0.000155464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868889 RMS 0.000217130 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 = 0.000000378 at pt 17 Maximum DWI gradient std dev = 0.171241676 at pt 139 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27882 NET REACTION COORDINATE UP TO THIS POINT = 15.05406 # 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 1.143109 -0.670693 -1.714078 2 6 0 1.161149 0.665614 -1.722905 3 6 0 1.584591 1.132538 -0.375468 4 8 0 1.819301 0.001985 0.407483 5 6 0 1.565936 -1.133094 -0.363483 6 8 0 1.720323 2.245223 0.049678 7 8 0 1.702555 -2.244001 0.064682 8 6 0 -2.379851 0.730933 -0.563581 9 6 0 -2.238340 -0.727901 -0.617108 10 6 0 -1.838380 -1.426974 0.457781 11 6 0 -1.989263 1.427624 0.516157 12 6 0 -1.364606 0.766559 1.722649 13 6 0 -1.581145 -0.768522 1.793698 14 1 0 0.881879 -1.364850 -2.501568 15 1 0 0.914259 1.356296 -2.518095 16 1 0 -2.074974 2.512413 0.530992 17 1 0 -2.801498 1.242309 -1.426195 18 1 0 -2.474622 -1.237293 -1.549140 19 1 0 -1.751101 -2.510586 0.410132 20 1 0 -0.717990 -1.240449 2.279705 21 1 0 -2.441294 -0.995653 2.445002 22 1 0 -0.289705 1.000546 1.725639 23 1 0 -1.753685 1.232994 2.636851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336458 0.000000 3 C 2.288761 1.487585 0.000000 4 O 2.326102 2.326396 1.395081 0.000000 5 C 1.488860 2.290683 2.265741 1.395344 0.000000 6 O 3.456382 2.439240 1.198849 2.273750 3.406987 7 O 2.439726 3.457520 3.407150 2.274993 1.198376 8 C 3.962253 3.726524 3.989170 4.371179 4.368509 9 C 3.555392 3.836822 4.258454 4.248173 3.834192 10 C 3.765396 4.258109 4.354554 3.927224 3.514287 11 C 4.380484 3.939436 3.695200 4.068098 4.468835 12 C 4.490592 4.273344 3.637829 3.528668 4.068010 13 C 4.442480 4.684381 4.282663 3.752108 3.832815 14 H 1.081774 2.192508 3.354259 3.348070 2.256779 15 H 2.192602 1.081815 2.256161 3.348472 3.356203 16 H 5.052580 4.354677 4.014741 4.634963 5.229343 17 H 4.393447 4.015369 4.511525 5.123725 5.083933 18 H 3.665545 4.107320 4.844669 4.878725 4.212215 19 H 4.034095 4.808253 5.001636 4.365867 3.674058 20 H 4.442815 4.815094 4.240624 3.389204 3.494894 21 H 5.500136 5.754030 5.356492 4.826950 4.895343 22 H 4.083827 3.756277 2.818698 2.680031 3.515715 23 H 5.562914 5.275002 4.497582 4.387675 5.061646 6 7 8 9 10 6 O 0.000000 7 O 4.489284 0.000000 8 C 4.413682 5.090283 0.000000 9 C 4.995507 4.277154 1.466659 0.000000 10 C 5.129907 3.655172 2.448047 1.343152 0.000000 11 C 3.827153 5.226297 1.343046 2.447983 2.859178 12 C 3.808158 4.606495 2.501767 2.910548 2.576031 13 C 4.798329 3.993648 2.905694 2.499109 1.511424 14 H 4.499385 2.834088 4.334396 3.700360 4.020127 15 H 2.834323 4.500477 3.881026 4.230427 4.917260 16 H 3.835014 6.091850 2.112986 3.441578 3.947164 17 H 4.861162 5.887577 1.087840 2.203066 3.406176 18 H 5.681699 4.589846 2.203230 1.088114 2.113886 19 H 5.899020 3.481112 3.442512 2.114377 1.088166 20 H 4.802947 3.431104 3.838281 3.311449 2.146968 21 H 5.793092 4.939209 3.469358 3.080488 2.120988 22 H 2.897978 4.153909 3.111580 3.503309 3.146222 23 H 4.448236 5.536347 3.299532 3.829915 3.439614 11 12 13 14 15 11 C 0.000000 12 C 1.510902 0.000000 13 C 2.573272 1.551905 0.000000 14 H 5.014782 5.237710 4.987125 0.000000 15 H 4.200263 4.850249 5.416037 2.721389 0.000000 16 H 1.088270 2.229950 3.550046 5.742175 4.423692 17 H 2.113481 3.493740 3.987533 4.639070 3.874543 18 H 3.406290 3.994015 3.491792 3.491345 4.376082 19 H 3.946829 3.551304 2.231127 4.089413 5.534567 20 H 3.441635 2.180941 1.097249 5.043375 5.694401 21 H 3.130024 2.187795 1.102561 5.970624 6.436128 22 H 2.129258 1.100078 2.191358 4.983672 4.425535 23 H 2.142596 1.097592 2.178702 6.332325 5.805737 16 17 18 19 20 16 H 0.000000 17 H 2.443682 0.000000 18 H 4.306618 2.504075 0.000000 19 H 5.034880 4.308092 2.446120 0.000000 20 H 4.356991 4.923291 4.212578 2.485129 0.000000 21 H 4.012998 4.486022 4.001584 2.629084 1.748436 22 H 2.626806 4.037526 4.528351 4.024212 2.347866 23 H 2.484910 4.195991 4.913714 4.355763 2.705206 21 22 23 21 H 0.000000 22 H 3.021859 0.000000 23 H 2.340189 1.739993 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): 1.0651444 0.6797252 0.5773992 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 768.9562095205 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= 1.08D-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= -0.000131 0.000006 0.000068 Rot= 1.000000 0.000000 0.000095 0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710529380 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=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-01 1.34D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.38D-03 8.42D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-05 6.08D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-08 2.16D-05. 47 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-11 6.86D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.72D-14 1.66D-08. 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 0.000174527 -0.000014466 -0.000147102 2 6 0.000277481 -0.000021048 -0.000191818 3 6 0.000104215 -0.000003510 -0.000139857 4 8 -0.000032331 0.000006044 -0.000129567 5 6 -0.000015844 -0.000007183 -0.000081452 6 8 0.000037929 -0.000007461 -0.000179033 7 8 -0.000158384 -0.000002217 -0.000066622 8 6 -0.000228645 -0.000083978 0.000233386 9 6 0.000646393 0.000110673 -0.000081798 10 6 0.000475581 0.000014502 0.000182625 11 6 -0.000424072 -0.000010957 0.000396332 12 6 0.000257663 -0.000064835 0.000143711 13 6 -0.000933575 -0.000052513 0.000537577 14 1 0.000019539 -0.000001918 -0.000013293 15 1 0.000036635 -0.000004297 -0.000017999 16 1 -0.000081825 -0.000050201 0.000050885 17 1 -0.000043352 -0.000025934 0.000047793 18 1 0.000142366 0.000063559 0.000046155 19 1 0.000091102 0.000061108 0.000004749 20 1 -0.000479859 0.000134869 -0.000029297 21 1 0.000150248 0.000186236 -0.000338655 22 1 -0.000190857 -0.000158685 -0.000086936 23 1 0.000175063 -0.000067789 -0.000139783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933575 RMS 0.000218338 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 = 0.000000483 at pt 15 Maximum DWI gradient std dev = 0.167142103 at pt 139 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27881 NET REACTION COORDINATE UP TO THIS POINT = 15.33288 # 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 1.146776 -0.670960 -1.717235 2 6 0 1.166919 0.665275 -1.726951 3 6 0 1.586919 1.132447 -0.378526 4 8 0 1.819103 0.002088 0.405408 5 6 0 1.565805 -1.133172 -0.365302 6 8 0 1.721238 2.245218 0.046788 7 8 0 1.700297 -2.244036 0.063528 8 6 0 -2.383994 0.730206 -0.558187 9 6 0 -2.224732 -0.726628 -0.617587 10 6 0 -1.829449 -1.426061 0.459125 11 6 0 -1.998459 1.427005 0.523607 12 6 0 -1.361868 0.763815 1.722760 13 6 0 -1.601079 -0.765929 1.799596 14 1 0 0.886667 -1.365270 -2.504976 15 1 0 0.922922 1.355804 -2.523181 16 1 0 -2.094814 2.510775 0.542966 17 1 0 -2.812770 1.239958 -1.418251 18 1 0 -2.444655 -1.234047 -1.554725 19 1 0 -1.729864 -2.508418 0.408809 20 1 0 -0.759244 -1.245490 2.314296 21 1 0 -2.484286 -0.975065 2.426009 22 1 0 -0.283408 0.980318 1.705967 23 1 0 -1.728132 1.237159 2.642581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336422 0.000000 3 C 2.288700 1.487582 0.000000 4 O 2.326077 2.326396 1.395054 0.000000 5 C 1.488942 2.290766 2.265756 1.395338 0.000000 6 O 3.456281 2.439188 1.198830 2.273724 3.406978 7 O 2.439687 3.457513 3.407185 2.275097 1.198334 8 C 3.971523 3.738879 3.995275 4.373179 4.371532 9 C 3.546744 3.830324 4.247586 4.234400 3.820615 10 C 3.763593 4.258032 4.349620 3.918473 3.506168 11 C 4.394921 3.957886 3.708846 4.076535 4.477571 12 C 4.492821 4.278432 3.639593 3.526219 4.065690 13 C 4.464059 4.706027 4.302485 3.772433 3.853674 14 H 1.081785 2.192482 3.354211 3.348050 2.256835 15 H 2.192586 1.081826 2.256174 3.348481 3.356298 16 H 5.073445 4.381472 4.037832 4.650933 5.244371 17 H 4.406700 4.032801 4.522151 5.129552 5.090419 18 H 3.638936 4.084184 4.820511 4.852812 4.184339 19 H 4.021364 4.798453 4.987669 4.347162 3.654037 20 H 4.496247 4.867526 4.290729 3.442118 3.549467 21 H 5.517568 5.767937 5.374173 4.853536 4.921347 22 H 4.060844 3.740004 2.804706 2.658747 3.489496 23 H 5.560037 5.272683 4.486381 4.371867 5.051322 6 7 8 9 10 6 O 0.000000 7 O 4.489334 0.000000 8 C 4.417486 5.090588 0.000000 9 C 4.984370 4.262898 1.466717 0.000000 10 C 5.124031 3.644817 2.447842 1.343414 0.000000 11 C 3.838355 5.231540 1.343296 2.447786 2.858795 12 C 3.809065 4.601855 2.499718 2.905715 2.571180 13 C 4.814263 4.012208 2.900089 2.496650 1.511552 14 H 4.499292 2.833979 4.344909 3.694714 4.020806 15 H 2.834273 4.500470 3.897213 4.227947 4.920210 16 H 3.857326 6.102537 2.113430 3.441589 3.946660 17 H 4.869714 5.890811 1.087844 2.203250 3.405747 18 H 5.659045 4.562834 2.203420 1.088149 2.114459 19 H 5.885424 3.457618 3.442623 2.114984 1.088093 20 H 4.845557 3.480286 3.846342 3.318555 2.149327 21 H 5.806664 4.970145 3.438522 3.064729 2.121519 22 H 2.893346 4.126639 3.098614 3.475817 3.120179 23 H 4.433112 5.524886 3.306368 3.838198 3.445357 11 12 13 14 15 11 C 0.000000 12 C 1.510973 0.000000 13 C 2.568077 1.550240 0.000000 14 H 5.029222 5.240484 5.007737 0.000000 15 H 4.221664 4.857852 5.436794 2.721377 0.000000 16 H 1.088217 2.231814 3.543965 5.762196 4.454429 17 H 2.113977 3.492532 3.980743 4.653388 3.897395 18 H 3.405841 3.988206 3.490304 3.466686 4.357271 19 H 3.946248 3.545335 2.233191 4.079604 5.528657 20 H 3.447384 2.179536 1.097078 5.093992 5.744353 21 H 3.102435 2.185884 1.102809 5.985834 6.444881 22 H 2.130471 1.100105 2.189612 4.960131 4.413832 23 H 2.144568 1.097394 2.176954 6.333021 5.807517 16 17 18 19 20 16 H 0.000000 17 H 2.444751 0.000000 18 H 4.306552 2.504961 0.000000 19 H 5.034231 4.308265 2.447532 0.000000 20 H 4.362440 4.932173 4.220197 2.483540 0.000000 21 H 3.981033 4.448883 3.989346 2.643751 1.749680 22 H 2.641224 4.028129 4.495166 3.993261 2.355993 23 H 2.482930 4.203190 4.923174 4.361088 2.685156 21 22 23 21 H 0.000000 22 H 3.030816 0.000000 23 H 2.347894 1.740817 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): 1.0663437 0.6785319 0.5765531 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 768.8669333830 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= -0.000184 -0.000001 0.000087 Rot= 1.000000 0.000000 0.000102 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710694089 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-01 1.34D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.38D-03 8.44D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-05 6.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.09D-08 2.12D-05. 47 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.56D-11 6.61D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000182806 -0.000011036 -0.000154953 2 6 0.000279873 -0.000017224 -0.000196863 3 6 0.000121682 0.000000564 -0.000150358 4 8 -0.000000049 0.000003907 -0.000142474 5 6 0.000006313 -0.000004088 -0.000094439 6 8 0.000079062 -0.000001780 -0.000198423 7 8 -0.000135692 0.000003255 -0.000081555 8 6 -0.000188048 -0.000084678 0.000222991 9 6 0.000623893 0.000102353 -0.000055487 10 6 0.000394927 0.000013314 0.000214752 11 6 -0.000407850 -0.000017715 0.000377652 12 6 0.000167934 -0.000083840 0.000172225 13 6 -0.000953466 -0.000055035 0.000525553 14 1 0.000019730 -0.000001589 -0.000013947 15 1 0.000036013 -0.000003857 -0.000018357 16 1 -0.000076835 -0.000049890 0.000048715 17 1 -0.000036808 -0.000024137 0.000042065 18 1 0.000139503 0.000065303 0.000054872 19 1 0.000081041 0.000058717 0.000011553 20 1 -0.000455136 0.000140862 -0.000058080 21 1 0.000158896 0.000168582 -0.000315838 22 1 -0.000182251 -0.000142184 -0.000067549 23 1 0.000144462 -0.000059801 -0.000122053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953466 RMS 0.000212196 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 = 0.000000605 at pt 11 Maximum DWI gradient std dev = 0.164455564 at pt 139 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27877 NET REACTION COORDINATE UP TO THIS POINT = 15.61165 # 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 1.151023 -0.671191 -1.720829 2 6 0 1.173233 0.664966 -1.731414 3 6 0 1.589776 1.132407 -0.381995 4 8 0 1.819299 0.002222 0.402961 5 6 0 1.566097 -1.133197 -0.367514 6 8 0 1.722905 2.245274 0.043365 7 8 0 1.698250 -2.244016 0.062045 8 6 0 -2.387419 0.729375 -0.552838 9 6 0 -2.210967 -0.725314 -0.617553 10 6 0 -1.821833 -1.425145 0.461451 11 6 0 -2.007818 1.426275 0.531290 12 6 0 -1.361193 0.760956 1.723976 13 6 0 -1.621868 -0.763366 1.805773 14 1 0 0.892098 -1.365655 -2.508842 15 1 0 0.932212 1.355339 -2.528701 16 1 0 -2.114717 2.508912 0.555091 17 1 0 -2.822362 1.237361 -1.410851 18 1 0 -2.413998 -1.230620 -1.559671 19 1 0 -1.710382 -2.506165 0.408965 20 1 0 -0.801033 -1.249621 2.347000 21 1 0 -2.526021 -0.955347 2.407621 22 1 0 -0.279861 0.960438 1.689487 23 1 0 -1.706713 1.240542 2.648340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336383 0.000000 3 C 2.288656 1.487595 0.000000 4 O 2.326062 2.326411 1.395047 0.000000 5 C 1.489026 2.290841 2.265774 1.395320 0.000000 6 O 3.456182 2.439129 1.198802 2.273738 3.406974 7 O 2.439647 3.457501 3.407224 2.275184 1.198293 8 C 3.980749 3.751191 4.001212 4.374789 4.374221 9 C 3.538803 3.824444 4.237011 4.220640 3.807243 10 C 3.764129 4.260005 4.346441 3.911348 3.500070 11 C 4.410179 3.977248 3.723322 4.085489 4.486826 12 C 4.497662 4.286286 3.644353 3.526512 4.065854 13 C 4.487131 4.729102 4.323764 3.794158 3.875960 14 H 1.081798 2.192453 3.354183 3.348042 2.256900 15 H 2.192569 1.081838 2.256200 3.348507 3.356389 16 H 5.094892 4.408952 4.061547 4.667239 5.259710 17 H 4.418874 4.049095 4.531723 5.134248 5.095750 18 H 3.612244 4.060907 4.795938 4.826244 4.155946 19 H 4.011333 4.790880 4.975527 4.330207 3.636382 20 H 4.548883 4.919027 4.340211 3.494644 3.603532 21 H 5.535838 5.782863 5.392630 4.880308 4.947569 22 H 4.042264 3.728451 2.795738 2.641931 3.467293 23 H 5.559768 5.273293 4.479002 4.359808 5.043936 6 7 8 9 10 6 O 0.000000 7 O 4.489397 0.000000 8 C 4.421331 5.090366 0.000000 9 C 4.973585 4.248562 1.466781 0.000000 10 C 5.119759 3.636078 2.447575 1.343665 0.000000 11 C 3.850600 5.236999 1.343540 2.447538 2.858332 12 C 3.813045 4.599137 2.497603 2.900668 2.566164 13 C 4.831718 4.031885 2.894372 2.494192 1.511668 14 H 4.499200 2.833877 4.355495 3.689989 4.023879 15 H 2.834203 4.500460 3.913542 4.226248 4.925126 16 H 3.880556 6.113275 2.113912 3.441595 3.946055 17 H 4.877508 5.892821 1.087848 2.203457 3.405218 18 H 5.636092 4.535143 2.203633 1.088183 2.115050 19 H 5.873440 3.436255 3.442697 2.115597 1.088017 20 H 4.887871 3.529342 3.852545 3.324362 2.151311 21 H 5.821259 5.000686 3.409078 3.050222 2.122303 22 H 2.893371 4.102440 3.085970 3.448675 3.094633 23 H 4.422404 5.515872 3.312430 3.845117 3.449873 11 12 13 14 15 11 C 0.000000 12 C 1.511050 0.000000 13 C 2.562770 1.548612 0.000000 14 H 5.044480 5.245621 5.029779 0.000000 15 H 4.244096 4.868086 5.458928 2.721362 0.000000 16 H 1.088162 2.233705 3.537641 5.782810 4.486009 17 H 2.114493 3.491292 3.973760 4.666742 3.919225 18 H 3.405318 3.982099 3.488841 3.442300 4.338585 19 H 3.945569 3.539105 2.235231 4.072747 5.524889 20 H 3.451601 2.178155 1.096878 5.143866 5.793308 21 H 3.075919 2.184008 1.102983 6.001958 6.454915 22 H 2.131727 1.100119 2.187693 4.940664 4.406606 23 H 2.146407 1.097194 2.175492 6.335820 5.811958 16 17 18 19 20 16 H 0.000000 17 H 2.445921 0.000000 18 H 4.306493 2.505960 0.000000 19 H 5.033471 4.308389 2.449004 0.000000 20 H 4.366150 4.938856 4.226594 2.482297 0.000000 21 H 3.949953 4.413221 3.978408 2.657993 1.750959 22 H 2.655433 4.019091 4.462320 3.962759 2.363959 23 H 2.481315 4.209718 4.930949 4.364932 2.666828 21 22 23 21 H 0.000000 22 H 3.038286 0.000000 23 H 2.356086 1.741770 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): 1.0676116 0.6769633 0.5754291 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 768.7073656299 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= -0.000227 -0.000007 0.000115 Rot= 1.000000 0.000007 0.000107 0.000007 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710845954 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=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-01 1.34D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-03 8.46D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.28D-05 5.97D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.02D-08 2.08D-05. 46 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-11 6.38D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 388 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 0.000195357 -0.000009115 -0.000160892 2 6 0.000279981 -0.000014143 -0.000198017 3 6 0.000132504 0.000002198 -0.000154920 4 8 0.000020473 0.000004908 -0.000151706 5 6 0.000024990 -0.000000058 -0.000103556 6 8 0.000116304 0.000002674 -0.000211634 7 8 -0.000111205 0.000007173 -0.000092832 8 6 -0.000131193 -0.000076890 0.000198789 9 6 0.000563083 0.000088461 -0.000023264 10 6 0.000288160 0.000013914 0.000233387 11 6 -0.000377493 -0.000021551 0.000338545 12 6 0.000050760 -0.000089089 0.000203217 13 6 -0.000900991 -0.000056330 0.000479173 14 1 0.000020904 -0.000001310 -0.000014443 15 1 0.000035480 -0.000003764 -0.000018077 16 1 -0.000068253 -0.000049079 0.000043278 17 1 -0.000026803 -0.000020610 0.000033244 18 1 0.000128980 0.000065579 0.000065790 19 1 0.000065725 0.000053448 0.000018417 20 1 -0.000408144 0.000130418 -0.000072840 21 1 0.000159221 0.000138216 -0.000270703 22 1 -0.000164599 -0.000114886 -0.000042970 23 1 0.000106759 -0.000050165 -0.000097987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900991 RMS 0.000195451 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 = 0.000000436 at pt 17 Maximum DWI gradient std dev = 0.162851514 at pt 93 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27866 NET REACTION COORDINATE UP TO THIS POINT = 15.89031 # 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 1.156242 -0.671414 -1.725073 2 6 0 1.180446 0.664659 -1.736515 3 6 0 1.593252 1.132413 -0.386015 4 8 0 1.819768 0.002407 0.400072 5 6 0 1.566870 -1.133161 -0.370221 6 8 0 1.725459 2.245395 0.039237 7 8 0 1.696375 -2.243928 0.060179 8 6 0 -2.389824 0.728526 -0.547636 9 6 0 -2.197291 -0.723978 -0.616845 10 6 0 -1.815893 -1.424258 0.464902 11 6 0 -2.017420 1.425465 0.539230 12 6 0 -1.363324 0.758133 1.726818 13 6 0 -1.643255 -0.761035 1.812397 14 1 0 0.898768 -1.366051 -2.513430 15 1 0 0.942679 1.354856 -2.534950 16 1 0 -2.134469 2.506896 0.567209 17 1 0 -2.829381 1.234706 -1.404366 18 1 0 -2.383196 -1.227129 -1.563669 19 1 0 -1.693433 -2.503932 0.410813 20 1 0 -0.842304 -1.252916 2.377351 21 1 0 -2.565751 -0.937652 2.390859 22 1 0 -0.279777 0.942065 1.677712 23 1 0 -1.691319 1.243043 2.654544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336341 0.000000 3 C 2.288635 1.487634 0.000000 4 O 2.326057 2.326438 1.395046 0.000000 5 C 1.489110 2.290903 2.265783 1.395286 0.000000 6 O 3.456092 2.439070 1.198769 2.273783 3.406970 7 O 2.439604 3.457480 3.407258 2.275253 1.198257 8 C 3.990085 3.763554 4.006762 4.375622 4.376389 9 C 3.532296 3.819826 4.227019 4.206960 3.794359 10 C 3.767805 4.264722 4.345446 3.906099 3.496463 11 C 4.426749 3.998023 3.738839 4.094933 4.496755 12 C 4.506371 4.298160 3.653149 3.530362 4.069473 13 C 4.512085 4.754016 4.346624 3.817072 3.899641 14 H 1.081813 2.192423 3.354180 3.348045 2.256976 15 H 2.192552 1.081852 2.256246 3.348545 3.356471 16 H 5.117127 4.437301 4.085798 4.683630 5.275291 17 H 4.429599 4.063741 4.539515 5.137037 5.099341 18 H 3.586432 4.038350 4.771420 4.799265 4.127489 19 H 4.005095 4.786456 4.965908 4.315604 3.621962 20 H 4.600241 4.969155 4.388385 3.545716 3.656175 21 H 5.555629 5.799707 5.412347 4.907109 4.973966 22 H 4.030436 3.723728 2.793463 2.631237 3.451188 23 H 5.563704 5.278537 4.477237 4.353109 5.040967 6 7 8 9 10 6 O 0.000000 7 O 4.489466 0.000000 8 C 4.425027 5.089395 0.000000 9 C 4.963424 4.234294 1.466842 0.000000 10 C 5.117491 3.629281 2.447266 1.343888 0.000000 11 C 3.864120 5.242729 1.343759 2.447237 2.857807 12 C 3.821055 4.599111 2.495540 2.895671 2.561266 13 C 4.850871 4.052452 2.888930 2.491896 1.511758 14 H 4.499118 2.833780 4.366513 3.687123 4.030289 15 H 2.834120 4.500445 3.930303 4.226120 4.932779 16 H 3.904636 6.123950 2.114399 3.441580 3.945368 17 H 4.883856 5.893068 1.087848 2.203671 3.404616 18 H 5.613267 4.507068 2.203849 1.088209 2.115607 19 H 5.863702 3.417798 3.442727 2.116174 1.087942 20 H 4.929337 3.577189 3.857004 3.328810 2.152834 21 H 5.837499 5.030322 3.382581 3.037713 2.123295 22 H 2.899006 4.083153 3.074097 3.423091 3.070838 23 H 4.418021 5.510551 3.317618 3.850605 3.453194 11 12 13 14 15 11 C 0.000000 12 C 1.511138 0.000000 13 C 2.557682 1.547113 0.000000 14 H 5.061171 5.254420 5.053781 0.000000 15 H 4.268226 4.882253 5.483017 2.721346 0.000000 16 H 1.088106 2.235515 3.531452 5.804358 4.518785 17 H 2.115003 3.490094 3.967044 4.679002 3.939683 18 H 3.404737 3.976017 3.487489 3.419449 4.321050 19 H 3.944823 3.532976 2.237107 4.070071 5.524206 20 H 3.454463 2.176919 1.096651 5.192675 5.841005 21 H 3.051805 2.182308 1.103091 6.019839 6.467477 22 H 2.132890 1.100145 2.185810 4.927681 4.405827 23 H 2.148062 1.096992 2.174362 6.342229 5.820764 16 17 18 19 20 16 H 0.000000 17 H 2.447136 0.000000 18 H 4.306442 2.507008 0.000000 19 H 5.032631 4.308441 2.450424 0.000000 20 H 4.368351 4.943493 4.231626 2.481277 0.000000 21 H 3.921302 4.380909 3.969309 2.671096 1.752097 22 H 2.668669 4.010652 4.431290 3.934255 2.371472 23 H 2.480055 4.215448 4.936979 4.367397 2.650939 21 22 23 21 H 0.000000 22 H 3.044272 0.000000 23 H 2.364232 1.742768 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): 1.0688774 0.6749176 0.5739527 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 768.4451353262 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= -0.000269 -0.000016 0.000163 Rot= 1.000000 0.000018 0.000110 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.710978707 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=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-01 1.33D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.38D-03 8.49D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-05 5.92D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.96D-08 2.06D-05. 46 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.40D-11 6.20D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.50D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000208373 -0.000008371 -0.000163644 2 6 0.000276732 -0.000011317 -0.000194970 3 6 0.000135530 0.000002799 -0.000154416 4 8 0.000024719 0.000008433 -0.000153451 5 6 0.000037758 0.000001988 -0.000108412 6 8 0.000144072 0.000006060 -0.000216950 7 8 -0.000085897 0.000010565 -0.000101875 8 6 -0.000066330 -0.000059427 0.000168884 9 6 0.000470575 0.000068522 0.000012294 10 6 0.000178129 0.000016334 0.000234072 11 6 -0.000335569 -0.000025622 0.000283500 12 6 -0.000077346 -0.000082286 0.000229330 13 6 -0.000792796 -0.000060739 0.000409036 14 1 0.000022591 -0.000001054 -0.000014520 15 1 0.000034957 -0.000003983 -0.000017100 16 1 -0.000056766 -0.000045186 0.000035118 17 1 -0.000014992 -0.000014634 0.000022199 18 1 0.000111310 0.000062484 0.000074888 19 1 0.000047922 0.000044975 0.000023477 20 1 -0.000338278 0.000107982 -0.000071690 21 1 0.000144724 0.000101710 -0.000214528 22 1 -0.000133022 -0.000082802 -0.000017067 23 1 0.000063603 -0.000036431 -0.000064173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792796 RMS 0.000171849 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 = 0.000000406 at pt 9 Maximum DWI gradient std dev = 0.158419391 at pt 93 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27845 NET REACTION COORDINATE UP TO THIS POINT = 16.16877 # 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 1.162736 -0.671641 -1.730137 2 6 0 1.188800 0.664346 -1.742407 3 6 0 1.597315 1.132467 -0.390655 4 8 0 1.820220 0.002667 0.396739 5 6 0 1.568123 -1.133059 -0.373506 6 8 0 1.728937 2.245588 0.034310 7 8 0 1.694711 -2.243764 0.057834 8 6 0 -2.390860 0.727769 -0.542713 9 6 0 -2.184232 -0.722682 -0.615287 10 6 0 -1.811873 -1.423460 0.469503 11 6 0 -2.027072 1.424628 0.547334 12 6 0 -1.368879 0.755545 1.731794 13 6 0 -1.664673 -0.759200 1.819561 14 1 0 0.907214 -1.366479 -2.518974 15 1 0 0.954767 1.354341 -2.542140 16 1 0 -2.153261 2.504875 0.578886 17 1 0 -2.832770 1.232291 -1.399211 18 1 0 -2.353465 -1.223798 -1.566319 19 1 0 -1.679820 -2.501882 0.414411 20 1 0 -0.881605 -1.255503 2.404919 21 1 0 -2.602565 -0.923264 2.376660 22 1 0 -0.283663 0.926542 1.672386 23 1 0 -1.684009 1.244558 2.661601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336297 0.000000 3 C 2.288640 1.487702 0.000000 4 O 2.326065 2.326469 1.395036 0.000000 5 C 1.489192 2.290948 2.265779 1.395243 0.000000 6 O 3.456020 2.439016 1.198732 2.273847 3.406968 7 O 2.439551 3.457444 3.407282 2.275316 1.198226 8 C 3.999546 3.775878 4.011539 4.375105 4.377769 9 C 3.528129 3.817276 4.218073 4.193563 3.782464 10 C 3.775176 4.272648 4.346861 3.902722 3.495622 11 C 4.444783 4.020296 3.755178 4.104425 4.507231 12 C 4.520055 4.315103 3.666765 3.538297 4.077387 13 C 4.538971 4.780838 4.370815 3.840487 3.924319 14 H 1.081830 2.192395 3.354208 3.348063 2.257060 15 H 2.192534 1.081868 2.256321 3.348589 3.356537 16 H 5.139813 4.466019 4.109785 4.699231 5.290587 17 H 4.438304 4.075950 4.544535 5.136899 5.100471 18 H 3.563058 4.017926 4.747929 4.772574 4.099986 19 H 4.003623 4.786005 4.959460 4.303878 3.611596 20 H 4.649614 5.017241 4.434262 3.593833 3.706184 21 H 5.577328 5.819078 5.433512 4.933403 5.000206 22 H 4.027830 3.727963 2.799396 2.628144 3.443361 23 H 5.573431 5.290082 4.482847 4.353334 5.043936 6 7 8 9 10 6 O 0.000000 7 O 4.489544 0.000000 8 C 4.428256 5.087490 0.000000 9 C 4.954341 4.220543 1.466892 0.000000 10 C 5.117484 3.624707 2.446956 1.344065 0.000000 11 C 3.878759 5.248655 1.343934 2.446902 2.857267 12 C 3.833815 4.602562 2.493712 2.891149 2.556889 13 C 4.871597 4.073459 2.884227 2.489932 1.511808 14 H 4.499057 2.833677 4.378216 3.687213 4.040753 15 H 2.834035 4.500416 3.947597 4.228488 4.943731 16 H 3.928772 6.134163 2.114839 3.441531 3.944658 17 H 4.887834 5.891012 1.087849 2.203873 3.404017 18 H 5.591480 4.479501 2.204037 1.088218 2.116072 19 H 5.856840 3.403121 3.442719 2.116663 1.087873 20 H 4.969140 3.622550 3.860020 3.332024 2.153936 21 H 5.855778 5.058384 3.360576 3.027703 2.124297 22 H 2.910967 4.070821 3.063732 3.400816 3.050387 23 H 4.421868 5.510330 3.321797 3.854640 3.455424 11 12 13 14 15 11 C 0.000000 12 C 1.511236 0.000000 13 C 2.553234 1.545849 0.000000 14 H 5.079622 5.268074 5.079988 0.000000 15 H 4.294317 4.901469 5.509352 2.721334 0.000000 16 H 1.088050 2.237098 3.525930 5.826717 4.552403 17 H 2.115462 3.489048 3.961184 4.689878 3.958108 18 H 3.404148 3.970485 3.486326 3.399990 4.306208 19 H 3.944076 3.527465 2.238664 4.072669 5.527450 20 H 3.456272 2.175970 1.096428 5.239934 5.887015 21 H 3.031538 2.180879 1.103140 6.040052 6.483571 22 H 2.133847 1.100210 2.184165 4.923782 4.413496 23 H 2.149474 1.096805 2.173580 6.353763 5.835590 16 17 18 19 20 16 H 0.000000 17 H 2.448279 0.000000 18 H 4.306389 2.507993 0.000000 19 H 5.031780 4.308430 2.451650 0.000000 20 H 4.369433 4.946470 4.235340 2.480470 0.000000 21 H 3.896922 4.353919 3.962254 2.682147 1.752964 22 H 2.679976 4.003266 4.404231 3.909712 2.378121 23 H 2.479172 4.220189 4.941281 4.368717 2.638189 21 22 23 21 H 0.000000 22 H 3.048785 0.000000 23 H 2.371579 1.743746 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): 1.0700481 0.6723497 0.5720879 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 768.0557365419 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= -0.000305 -0.000026 0.000227 Rot= 1.000000 0.000026 0.000108 0.000013 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711091409 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.57D-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= 1.60D-01 1.33D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.38D-03 8.55D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-05 5.89D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.92D-08 2.04D-05. 45 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.35D-11 6.09D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.46D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 388 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 0.000217386 -0.000008117 -0.000162455 2 6 0.000269326 -0.000008217 -0.000187860 3 6 0.000129846 0.000002752 -0.000148935 4 8 0.000012934 0.000013233 -0.000147632 5 6 0.000045540 0.000001774 -0.000109772 6 8 0.000155899 0.000008535 -0.000213084 7 8 -0.000062469 0.000013871 -0.000108053 8 6 -0.000006053 -0.000035756 0.000143221 9 6 0.000371780 0.000044985 0.000045430 10 6 0.000087885 0.000018119 0.000218320 11 6 -0.000286968 -0.000030653 0.000224431 12 6 -0.000184722 -0.000069990 0.000239585 13 6 -0.000664133 -0.000063435 0.000331625 14 1 0.000024341 -0.000000646 -0.000014057 15 1 0.000034401 -0.000004458 -0.000015340 16 1 -0.000044590 -0.000036482 0.000026065 17 1 -0.000003727 -0.000007526 0.000012325 18 1 0.000090286 0.000054506 0.000076670 19 1 0.000031379 0.000033655 0.000025171 20 1 -0.000262520 0.000079724 -0.000056283 21 1 0.000112688 0.000067054 -0.000157127 22 1 -0.000091304 -0.000053427 0.000003656 23 1 0.000022795 -0.000019499 -0.000025902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664133 RMS 0.000147775 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 = 0.000000221 at pt 11 Maximum DWI gradient std dev = 0.145646560 at pt 139 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27827 NET REACTION COORDINATE UP TO THIS POINT = 16.44704 # 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 1.170515 -0.671853 -1.735978 2 6 0 1.198201 0.664049 -1.748998 3 6 0 1.601708 1.132575 -0.395777 4 8 0 1.820301 0.003012 0.393110 5 6 0 1.569779 -1.132889 -0.377320 6 8 0 1.733061 2.245855 0.028753 7 8 0 1.693354 -2.243525 0.054991 8 6 0 -2.390333 0.727180 -0.538199 9 6 0 -2.172313 -0.721534 -0.612869 10 6 0 -1.809785 -1.422832 0.475071 11 6 0 -2.036250 1.423824 0.555326 12 6 0 -1.377615 0.753309 1.738863 13 6 0 -1.685547 -0.757996 1.827166 14 1 0 0.917604 -1.366914 -2.525487 15 1 0 0.968437 1.353824 -2.550181 16 1 0 -2.169963 2.503034 0.589545 17 1 0 -2.832033 1.230378 -1.395589 18 1 0 -2.326061 -1.220879 -1.567446 19 1 0 -1.669980 -2.500196 0.419546 20 1 0 -0.917983 -1.257610 2.429643 21 1 0 -2.636045 -0.912602 2.365333 22 1 0 -0.291075 0.914423 1.673926 23 1 0 -1.685088 1.245196 2.669550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336253 0.000000 3 C 2.288673 1.487797 0.000000 4 O 2.326087 2.326500 1.395005 0.000000 5 C 1.489268 2.290973 2.265765 1.395205 0.000000 6 O 3.455973 2.438971 1.198695 2.273920 3.406973 7 O 2.439485 3.457390 3.407293 2.275383 1.198197 8 C 4.008941 3.787822 4.015099 4.372779 4.378153 9 C 3.526804 3.817197 4.210473 4.180662 3.771995 10 C 3.786145 4.283636 4.350491 3.900932 3.497440 11 C 4.463774 4.043370 3.771494 4.113151 4.517749 12 C 4.538565 4.336815 3.684684 3.549741 4.089389 13 C 4.567331 4.809071 4.395655 3.863499 3.949361 14 H 1.081849 2.192369 3.354267 3.348099 2.257149 15 H 2.192517 1.081885 2.256421 3.348631 3.356588 16 H 5.162050 4.493904 4.132133 4.712845 5.304756 17 H 4.444630 4.085145 4.546124 5.133233 5.098809 18 H 3.543427 4.000792 4.726407 4.747000 4.074520 19 H 4.007186 4.789728 4.956382 4.295208 3.605629 20 H 4.696524 5.062810 4.477145 3.637971 3.752806 21 H 5.600769 5.840803 5.455733 4.958531 5.025895 22 H 4.034844 3.741262 2.813164 2.632313 3.444108 23 H 5.589117 5.307980 4.495770 4.360385 5.053005 6 7 8 9 10 6 O 0.000000 7 O 4.489632 0.000000 8 C 4.430596 5.084631 0.000000 9 C 4.946617 4.207836 1.466929 0.000000 10 C 5.119592 3.622428 2.446693 1.344195 0.000000 11 C 3.893677 5.254497 1.344055 2.446580 2.856778 12 C 3.850776 4.609478 2.492246 2.887446 2.553337 13 C 4.893290 4.094432 2.880524 2.488381 1.511821 14 H 4.499023 2.833567 4.390557 3.690828 4.055259 15 H 2.833949 4.500372 3.965109 4.233745 4.957871 16 H 3.951484 6.143354 2.115189 3.441459 3.944016 17 H 4.888765 5.886537 1.087853 2.204051 3.403511 18 H 5.571586 4.453517 2.204182 1.088211 2.116413 19 H 5.853068 3.392757 3.442694 2.117040 1.087814 20 H 5.006653 3.664708 3.862033 3.334307 2.154753 21 H 5.875759 5.084558 3.343614 3.020139 2.125119 22 H 2.928555 4.065901 3.055395 3.383023 3.034221 23 H 4.433833 5.515520 3.324961 3.857420 3.456828 11 12 13 14 15 11 C 0.000000 12 C 1.511340 0.000000 13 C 2.549688 1.544882 0.000000 14 H 5.099499 5.286592 5.108108 0.000000 15 H 4.321714 4.925492 5.537561 2.721325 0.000000 16 H 1.088000 2.238366 3.521460 5.849188 4.585642 17 H 2.115836 3.488225 3.956540 4.699188 3.973901 18 H 3.403617 3.965936 3.485385 3.385341 4.295181 19 H 3.943415 3.522977 2.239843 4.080826 5.534799 20 H 3.457409 2.175371 1.096243 5.285323 5.931005 21 H 3.015753 2.179764 1.103164 6.062585 6.503172 22 H 2.134571 1.100337 2.182892 4.929551 4.429732 23 H 2.150620 1.096664 2.173105 6.370678 5.856499 16 17 18 19 20 16 H 0.000000 17 H 2.449234 0.000000 18 H 4.306333 2.508825 0.000000 19 H 5.031023 4.308394 2.452597 0.000000 20 H 4.369881 4.948341 4.238014 2.479921 0.000000 21 H 3.877786 4.333048 3.957004 2.690691 1.753540 22 H 2.688826 3.997276 4.382600 3.890304 2.383663 23 H 2.478645 4.223868 4.944139 4.369291 2.628696 21 22 23 21 H 0.000000 22 H 3.052039 0.000000 23 H 2.377595 1.744691 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): 1.0710652 0.6693616 0.5699004 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 767.5492742811 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= -0.000325 -0.000035 0.000291 Rot= 1.000000 0.000030 0.000105 0.000015 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711187821 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=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.57D-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= 1.59D-01 1.33D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.39D-03 8.63D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-05 5.85D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-08 2.04D-05. 46 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.33D-11 6.03D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.40D-14 1.59D-08. 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 0.000220768 -0.000008019 -0.000157421 2 6 0.000258177 -0.000004986 -0.000177205 3 6 0.000117141 0.000003270 -0.000140017 4 8 -0.000009714 0.000015884 -0.000136255 5 6 0.000047787 0.000001343 -0.000107144 6 8 0.000149332 0.000009689 -0.000200797 7 8 -0.000042037 0.000015986 -0.000110772 8 6 0.000039268 -0.000013676 0.000124535 9 6 0.000292734 0.000022879 0.000070345 10 6 0.000025081 0.000018747 0.000195721 11 6 -0.000237134 -0.000034774 0.000174615 12 6 -0.000246134 -0.000058182 0.000233811 13 6 -0.000556507 -0.000060031 0.000268463 14 1 0.000025790 0.000000009 -0.000012936 15 1 0.000033611 -0.000005014 -0.000012976 16 1 -0.000034076 -0.000024939 0.000018631 17 1 0.000005579 -0.000002383 0.000007410 18 1 0.000071310 0.000043148 0.000070096 19 1 0.000018813 0.000021861 0.000023847 20 1 -0.000194435 0.000056358 -0.000039355 21 1 0.000076406 0.000041887 -0.000110064 22 1 -0.000056948 -0.000032876 0.000015642 23 1 -0.000004813 -0.000006181 0.000001827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556507 RMS 0.000128471 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 = 0.000000121 at pt 9 Maximum DWI gradient std dev = 0.123881496 at pt 139 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27838 NET REACTION COORDINATE UP TO THIS POINT = 16.72542 # 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 1.179411 -0.672041 -1.742417 2 6 0 1.208410 0.663784 -1.756065 3 6 0 1.606088 1.132730 -0.401143 4 8 0 1.819688 0.003425 0.389397 5 6 0 1.571693 -1.132668 -0.381510 6 8 0 1.737332 2.246178 0.022884 7 8 0 1.692349 -2.243231 0.051733 8 6 0 -2.388349 0.726757 -0.534119 9 6 0 -2.161575 -0.720598 -0.609749 10 6 0 -1.809348 -1.422410 0.481349 11 6 0 -2.044580 1.423101 0.562974 12 6 0 -1.388547 0.751417 1.747422 13 6 0 -1.705647 -0.757313 1.835038 14 1 0 0.929850 -1.367338 -2.532813 15 1 0 0.983432 1.353330 -2.558826 16 1 0 -2.184152 2.501472 0.598943 17 1 0 -2.827652 1.228990 -1.393317 18 1 0 -2.301215 -1.218499 -1.567231 19 1 0 -1.663610 -2.498944 0.425881 20 1 0 -0.951391 -1.259376 2.451875 21 1 0 -2.666501 -0.904979 2.356554 22 1 0 -0.300852 0.905128 1.680873 23 1 0 -1.692613 1.245292 2.678072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336210 0.000000 3 C 2.288727 1.487909 0.000000 4 O 2.326122 2.326531 1.394958 0.000000 5 C 1.489338 2.290986 2.265744 1.395173 0.000000 6 O 3.455946 2.438932 1.198661 2.273995 3.406988 7 O 2.439410 3.457322 3.407294 2.275456 1.198169 8 C 4.018150 3.799183 4.017216 4.368486 4.377520 9 C 3.528099 3.819339 4.204001 4.168088 3.762869 10 C 3.800114 4.297103 4.355770 3.900175 3.501416 11 C 4.483143 4.066503 3.786980 4.120459 4.527851 12 C 4.560660 4.361914 3.705344 3.563214 4.104284 13 C 4.596631 4.838106 4.420448 3.885433 3.974284 14 H 1.081871 2.192348 3.354349 3.348151 2.257241 15 H 2.192501 1.081903 2.256538 3.348670 3.356626 16 H 5.183311 4.520248 4.152053 4.723864 5.317390 17 H 4.448859 4.091557 4.544417 5.126193 5.094646 18 H 3.527614 3.986993 4.706916 4.722641 4.051261 19 H 4.015204 4.797107 4.956204 4.289120 3.603578 20 H 4.741030 5.105884 4.516922 3.677956 3.796061 21 H 5.625555 5.864264 5.478336 4.982048 5.050854 22 H 4.049390 3.761471 2.832493 2.641528 3.451444 23 H 5.609404 5.330634 4.513941 4.372245 5.066698 6 7 8 9 10 6 O 0.000000 7 O 4.489727 0.000000 8 C 4.431719 5.080960 0.000000 9 C 4.939985 4.196272 1.466964 0.000000 10 C 5.123247 3.622181 2.446495 1.344284 0.000000 11 C 3.907942 5.260038 1.344130 2.446306 2.856384 12 C 3.870331 4.619004 2.491113 2.884555 2.550596 13 C 4.915176 4.115156 2.877752 2.487208 1.511814 14 H 4.499012 2.833456 4.403459 3.697750 4.073256 15 H 2.833862 4.500315 3.982579 4.241597 4.974638 16 H 3.971782 6.151334 2.115453 3.441393 3.943496 17 H 4.886652 5.880043 1.087863 2.204208 3.403122 18 H 5.553585 4.429410 2.204299 1.088199 2.116647 19 H 5.851922 3.386419 3.442673 2.117313 1.087769 20 H 5.041640 3.703783 3.863385 3.335921 2.155375 21 H 5.896571 5.109079 3.331055 3.014615 2.125756 22 H 2.949836 4.066831 3.048877 3.369306 3.021895 23 H 4.451552 5.524981 3.327326 3.859328 3.457723 11 12 13 14 15 11 C 0.000000 12 C 1.511442 0.000000 13 C 2.547003 1.544181 0.000000 14 H 5.120320 5.308908 5.137713 0.000000 15 H 4.349639 4.953015 5.567046 2.721320 0.000000 16 H 1.087961 2.239349 3.518036 5.871337 4.617719 17 H 2.116118 3.487599 3.953046 4.707248 3.987259 18 H 3.403187 3.962380 3.484657 3.375542 4.287944 19 H 3.942889 3.519514 2.240708 4.093951 5.545748 20 H 3.458135 2.175006 1.096111 5.328962 5.973015 21 H 3.003942 2.178957 1.103188 6.087153 6.525560 22 H 2.135083 1.100516 2.181954 4.943064 4.452563 23 H 2.151542 1.096575 2.172855 6.391906 5.882005 16 17 18 19 20 16 H 0.000000 17 H 2.449980 0.000000 18 H 4.306297 2.509499 0.000000 19 H 5.030416 4.308360 2.453279 0.000000 20 H 4.370016 4.949528 4.239919 2.479604 0.000000 21 H 3.863388 4.317561 3.953204 2.697038 1.753935 22 H 2.695497 3.992524 4.365939 3.875542 2.388038 23 H 2.478382 4.226676 4.946035 4.369498 2.621820 21 22 23 21 H 0.000000 22 H 3.054394 0.000000 23 H 2.382330 1.745598 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): 1.0719495 0.6661446 0.5675205 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 766.9663853601 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= -0.000320 -0.000041 0.000337 Rot= 1.000000 0.000033 0.000107 0.000017 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711272121 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=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.58D-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= 1.58D-01 1.33D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-03 8.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-05 5.82D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-08 2.04D-05. 45 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.31D-11 6.02D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.40D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 388 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 0.000219098 -0.000008224 -0.000149245 2 6 0.000244388 -0.000002247 -0.000164035 3 6 0.000100129 0.000003917 -0.000128695 4 8 -0.000034639 0.000016311 -0.000123504 5 6 0.000045655 0.000002087 -0.000101554 6 8 0.000127975 0.000009524 -0.000182553 7 8 -0.000027714 0.000016214 -0.000108471 8 6 0.000067931 0.000001375 0.000109530 9 6 0.000237498 0.000005947 0.000085572 10 6 -0.000014058 0.000019231 0.000173067 11 6 -0.000190381 -0.000035945 0.000137666 12 6 -0.000263142 -0.000046789 0.000219200 13 6 -0.000475370 -0.000051461 0.000223329 14 1 0.000026798 0.000000900 -0.000011124 15 1 0.000032513 -0.000005608 -0.000010232 16 1 -0.000025812 -0.000015491 0.000013608 17 1 0.000012540 -0.000000529 0.000007241 18 1 0.000056846 0.000032653 0.000061101 19 1 0.000010482 0.000012872 0.000021402 20 1 -0.000142419 0.000039692 -0.000028146 21 1 0.000048976 0.000026945 -0.000077721 22 1 -0.000039721 -0.000021296 0.000020934 23 1 -0.000017576 -0.000000076 0.000012630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475370 RMS 0.000113414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 7 Maximum DWI gradient std dev = 0.101415209 at pt 140 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27862 NET REACTION COORDINATE UP TO THIS POINT = 17.00403 # 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 1.189297 -0.672222 -1.749299 2 6 0 1.219282 0.663535 -1.763460 3 6 0 1.610202 1.132923 -0.406592 4 8 0 1.818207 0.003895 0.385737 5 6 0 1.573720 -1.132410 -0.385928 6 8 0 1.741266 2.246543 0.016943 7 8 0 1.691570 -2.242895 0.048213 8 6 0 -2.385147 0.726459 -0.530402 9 6 0 -2.151733 -0.719874 -0.606109 10 6 0 -1.810160 -1.422171 0.488133 11 6 0 -2.051959 1.422468 0.570214 12 6 0 -1.400691 0.749791 1.756843 13 6 0 -1.724988 -0.756967 1.843045 14 1 0 0.943855 -1.367768 -2.540795 15 1 0 0.999590 1.352841 -2.567914 16 1 0 -2.196042 2.500183 0.607198 17 1 0 -2.820473 1.228009 -1.392033 18 1 0 -2.278431 -1.216632 -1.565970 19 1 0 -1.659989 -2.498086 0.433110 20 1 0 -0.982294 -1.260899 2.472114 21 1 0 -2.694541 -0.899413 2.349760 22 1 0 -0.311933 0.897739 1.691360 23 1 0 -1.704213 1.245143 2.686820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336169 0.000000 3 C 2.288793 1.488030 0.000000 4 O 2.326165 2.326560 1.394903 0.000000 5 C 1.489408 2.290991 2.265721 1.395145 0.000000 6 O 3.455933 2.438897 1.198629 2.274071 3.407008 7 O 2.439332 3.457246 3.407289 2.275528 1.198142 8 C 4.027241 3.810026 4.017879 4.362292 4.375945 9 C 3.531520 3.823221 4.198192 4.155481 3.754686 10 C 3.816447 4.312465 4.362100 3.899897 3.506934 11 C 4.502622 4.089380 3.801238 4.126083 4.537307 12 C 4.585105 4.389104 3.727294 3.577373 4.120833 13 C 4.626572 4.867590 4.444777 3.906007 3.998844 14 H 1.081893 2.192328 3.354444 3.348215 2.257338 15 H 2.192487 1.081921 2.256661 3.348707 3.356659 16 H 5.203629 4.545078 4.169492 4.732304 5.328522 17 H 4.451603 4.095877 4.539936 5.116276 5.088493 18 H 3.514986 3.975931 4.688926 4.699073 4.029722 19 H 4.026800 4.807387 4.958173 4.284858 3.604548 20 H 4.783584 5.146890 4.553941 3.714227 3.836421 21 H 5.651380 5.888921 5.500789 5.003823 5.075069 22 H 4.068980 3.786192 2.855051 2.653508 3.462992 23 H 5.632747 5.356312 4.535101 4.386698 5.083245 6 7 8 9 10 6 O 0.000000 7 O 4.489822 0.000000 8 C 4.431425 5.076562 0.000000 9 C 4.933890 4.185536 1.467001 0.000000 10 C 5.127778 3.623428 2.446351 1.344343 0.000000 11 C 3.920939 5.265109 1.344172 2.446082 2.856076 12 C 3.890940 4.630083 2.490218 2.882277 2.548472 13 C 4.936663 4.135489 2.875693 2.486331 1.511799 14 H 4.499016 2.833353 4.416981 3.707484 4.094137 15 H 2.833774 4.500253 4.000032 4.251548 4.993476 16 H 3.989378 6.158148 2.115654 3.441344 3.943088 17 H 4.881813 5.871969 1.087874 2.204346 3.402824 18 H 5.536891 4.406780 2.204403 1.088188 2.116805 19 H 5.852627 3.383226 3.442659 2.117505 1.087737 20 H 5.074229 3.740209 3.864284 3.337028 2.155818 21 H 5.917386 5.132254 3.321824 3.010654 2.126278 22 H 2.972973 4.071552 3.043645 3.358556 3.012378 23 H 4.472401 5.537147 3.329147 3.860693 3.458325 11 12 13 14 15 11 C 0.000000 12 C 1.511533 0.000000 13 C 2.544984 1.543671 0.000000 14 H 5.141857 5.333915 5.168544 0.000000 15 H 4.377744 4.982824 5.597425 2.721315 0.000000 16 H 1.087934 2.240121 3.515429 5.893205 4.648633 17 H 2.116328 3.487104 3.950437 4.714645 3.998895 18 H 3.402855 3.959588 3.484103 3.369903 4.283865 19 H 3.942484 3.516846 2.241347 4.111172 5.559599 20 H 3.458593 2.174751 1.096024 5.371288 6.013434 21 H 2.995134 2.178410 1.103215 6.113494 6.550020 22 H 2.135415 1.100714 2.181235 4.961921 4.479801 23 H 2.152299 1.096520 2.172748 6.416192 5.910531 16 17 18 19 20 16 H 0.000000 17 H 2.450564 0.000000 18 H 4.306294 2.510047 0.000000 19 H 5.029946 4.308324 2.453755 0.000000 20 H 4.369993 4.950273 4.241232 2.479403 0.000000 21 H 3.852568 4.306135 3.950534 2.701777 1.754260 22 H 2.700575 3.988629 4.352916 3.864204 2.391376 23 H 2.478276 4.228874 4.947351 4.369545 2.616775 21 22 23 21 H 0.000000 22 H 3.056152 0.000000 23 H 2.386101 1.746446 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): 1.0727637 0.6628646 0.5650632 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 766.3489873007 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= -0.000292 -0.000045 0.000364 Rot= 1.000000 0.000040 0.000115 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711346585 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.58D-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= 1.56D-01 1.32D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.41D-03 8.83D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-05 5.79D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.85D-08 2.04D-05. 45 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.31D-11 6.03D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.42D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 388 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 0.000213185 -0.000009011 -0.000138193 2 6 0.000228915 -0.000000231 -0.000149217 3 6 0.000081262 0.000004188 -0.000116012 4 8 -0.000056871 0.000015822 -0.000111439 5 6 0.000040614 0.000002845 -0.000093975 6 8 0.000097926 0.000008701 -0.000161296 7 8 -0.000021125 0.000015802 -0.000101583 8 6 0.000083826 0.000010074 0.000096347 9 6 0.000198004 -0.000005624 0.000092714 10 6 -0.000035782 0.000019625 0.000150980 11 6 -0.000148881 -0.000034814 0.000109821 12 6 -0.000252258 -0.000036357 0.000199518 13 6 -0.000407724 -0.000042290 0.000188830 14 1 0.000027316 0.000001978 -0.000008601 15 1 0.000031159 -0.000006294 -0.000007204 16 1 -0.000019359 -0.000009530 0.000010313 17 1 0.000017119 -0.000000662 0.000009144 18 1 0.000046166 0.000024932 0.000053590 19 1 0.000005220 0.000007282 0.000018821 20 1 -0.000106526 0.000028594 -0.000021516 21 1 0.000032699 0.000018446 -0.000056930 22 1 -0.000033476 -0.000015084 0.000022426 23 1 -0.000021409 0.000001608 0.000013461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407724 RMS 0.000100269 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 = 0.000000071 at pt 7 Maximum DWI gradient std dev = 0.085265271 at pt 187 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27876 NET REACTION COORDINATE UP TO THIS POINT = 17.28279 # 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 1.200120 -0.672423 -1.756536 2 6 0 1.230779 0.663276 -1.771117 3 6 0 1.613886 1.133144 -0.412053 4 8 0 1.815764 0.004419 0.382186 5 6 0 1.575735 -1.132127 -0.390474 6 8 0 1.744483 2.246945 0.011062 7 8 0 1.690803 -2.242522 0.044571 8 6 0 -2.380923 0.726250 -0.526946 9 6 0 -2.142476 -0.719331 -0.602079 10 6 0 -1.811819 -1.422078 0.495268 11 6 0 -2.058387 1.421918 0.577076 12 6 0 -1.413377 0.748359 1.766721 13 6 0 -1.743593 -0.756828 1.851095 14 1 0 0.959589 -1.368243 -2.549330 15 1 0 1.016883 1.352321 -2.577380 16 1 0 -2.205954 2.499126 0.614525 17 1 0 -2.811175 1.227324 -1.391413 18 1 0 -2.257152 -1.215200 -1.563900 19 1 0 -1.658380 -2.497546 0.440985 20 1 0 -1.011143 -1.262249 2.490799 21 1 0 -2.720632 -0.895197 2.344439 22 1 0 -0.323630 0.891597 1.704081 23 1 0 -1.718220 1.244905 2.695584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336130 0.000000 3 C 2.288866 1.488154 0.000000 4 O 2.326212 2.326588 1.394844 0.000000 5 C 1.489477 2.290992 2.265695 1.395118 0.000000 6 O 3.455929 2.438865 1.198597 2.274145 3.407027 7 O 2.439256 3.457168 3.407278 2.275597 1.198116 8 C 4.036340 3.820512 4.017121 4.354278 4.373480 9 C 3.536654 3.828459 4.192616 4.142494 3.747035 10 C 3.834629 4.329272 4.368964 3.899620 3.513421 11 C 4.522154 4.111953 3.814100 4.129931 4.546003 12 C 4.611110 4.417590 3.749592 3.591342 4.138177 13 C 4.656992 4.897346 4.468389 3.925075 4.022862 14 H 1.081916 2.192311 3.354548 3.348286 2.257443 15 H 2.192476 1.081940 2.256788 3.348743 3.356689 16 H 5.223217 4.568672 4.184609 4.738329 5.338276 17 H 4.453407 4.098745 4.533120 5.103891 5.080734 18 H 3.504917 3.967023 4.671874 4.675828 4.009346 19 H 4.041188 4.819900 4.961584 4.281701 3.607658 20 H 4.824669 5.186308 4.588598 3.747279 3.874351 21 H 5.678021 5.914413 5.522722 5.023807 5.098495 22 H 4.091924 3.813833 2.879294 2.666739 3.477097 23 H 5.658112 5.383893 4.557722 4.402233 5.101389 6 7 8 9 10 6 O 0.000000 7 O 4.489913 0.000000 8 C 4.429553 5.071409 0.000000 9 C 4.927798 4.175201 1.467039 0.000000 10 C 5.132589 3.625551 2.446244 1.344380 0.000000 11 C 3.932285 5.269546 1.344191 2.445899 2.855836 12 C 3.911545 4.641886 2.489487 2.880436 2.546791 13 C 4.957322 4.155225 2.874158 2.485674 1.511780 14 H 4.499028 2.833260 4.431247 3.719635 4.117423 15 H 2.833687 4.500188 4.017627 4.263227 5.013981 16 H 4.004213 6.163829 2.115812 3.441310 3.942766 17 H 4.874483 5.862566 1.087885 2.204465 3.402588 18 H 5.520873 4.385080 2.204499 1.088181 2.116907 19 H 5.854444 3.382190 3.442647 2.117636 1.087715 20 H 5.104607 3.774318 3.864869 3.337749 2.156101 21 H 5.937589 5.154167 3.315018 3.007850 2.126730 22 H 2.996727 4.078556 3.039289 3.349876 3.004834 23 H 4.494558 5.550807 3.330598 3.861709 3.458750 11 12 13 14 15 11 C 0.000000 12 C 1.511614 0.000000 13 C 2.543453 1.543292 0.000000 14 H 5.164067 5.360902 5.200457 0.000000 15 H 4.405987 5.014195 5.628510 2.721312 0.000000 16 H 1.087914 2.240741 3.513420 5.914996 4.678685 17 H 2.116484 3.486697 3.948474 4.721905 4.009509 18 H 3.402598 3.957343 3.483682 3.367776 4.282360 19 H 3.942173 3.514756 2.241824 4.131715 5.575755 20 H 3.458874 2.174540 1.095973 5.412755 6.052710 21 H 2.988505 2.178061 1.103241 6.141398 6.576067 22 H 2.135595 1.100905 2.180645 4.984479 4.510005 23 H 2.152933 1.096482 2.172727 6.442695 5.941083 16 17 18 19 20 16 H 0.000000 17 H 2.451033 0.000000 18 H 4.306318 2.510500 0.000000 19 H 5.029581 4.308280 2.454080 0.000000 20 H 4.369888 4.950723 4.242092 2.479237 0.000000 21 H 3.844337 4.297660 3.948713 2.705372 1.754566 22 H 2.704520 3.985308 4.342443 3.855291 2.393878 23 H 2.478258 4.230651 4.948310 4.369524 2.612990 21 22 23 21 H 0.000000 22 H 3.057501 0.000000 23 H 2.389178 1.747222 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): 1.0735649 0.6596385 0.5626108 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 765.7281095123 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= -0.000247 -0.000048 0.000377 Rot= 1.000000 0.000050 0.000125 0.000011 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711412154 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.58D-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= 1.54D-01 1.32D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.43D-03 8.92D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-05 5.75D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-08 2.05D-05. 45 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.32D-11 6.05D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.46D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 388 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 0.000203568 -0.000010328 -0.000124588 2 6 0.000212233 0.000001320 -0.000133214 3 6 0.000062144 0.000004046 -0.000102819 4 8 -0.000074897 0.000015067 -0.000101021 5 6 0.000034071 0.000003124 -0.000085383 6 8 0.000064421 0.000007527 -0.000139277 7 8 -0.000020845 0.000015439 -0.000091744 8 6 0.000091188 0.000014836 0.000084685 9 6 0.000167821 -0.000013047 0.000093984 10 6 -0.000044507 0.000019954 0.000128951 11 6 -0.000113049 -0.000032755 0.000087632 12 6 -0.000227234 -0.000027466 0.000176624 13 6 -0.000345282 -0.000034763 0.000159202 14 1 0.000027373 0.000003251 -0.000005385 15 1 0.000029628 -0.000007141 -0.000003856 16 1 -0.000014248 -0.000005969 0.000008028 17 1 0.000019706 -0.000001489 0.000011451 18 1 0.000037935 0.000019557 0.000047775 19 1 0.000002046 0.000004109 0.000016275 20 1 -0.000083686 0.000021381 -0.000016798 21 1 0.000024143 0.000013216 -0.000043194 22 1 -0.000031394 -0.000011525 0.000021873 23 1 -0.000021133 0.000001655 0.000010799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345282 RMS 0.000087952 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 = 0.000000045 at pt 7 Maximum DWI gradient std dev = 0.076789737 at pt 189 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27881 NET REACTION COORDINATE UP TO THIS POINT = 17.56160 # 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 1.211832 -0.672663 -1.764061 2 6 0 1.242863 0.662988 -1.778990 3 6 0 1.617008 1.133384 -0.417476 4 8 0 1.812303 0.004993 0.378767 5 6 0 1.577638 -1.131829 -0.395083 6 8 0 1.746665 2.247379 0.005332 7 8 0 1.689858 -2.242117 0.040908 8 6 0 -2.375791 0.726105 -0.523676 9 6 0 -2.133529 -0.718933 -0.597762 10 6 0 -1.813949 -1.422095 0.502623 11 6 0 -2.063849 1.421440 0.583601 12 6 0 -1.426151 0.747063 1.776808 13 6 0 -1.761500 -0.756804 1.859111 14 1 0 0.977014 -1.368789 -2.558330 15 1 0 1.035275 1.351744 -2.587170 16 1 0 -2.214091 2.498261 0.621102 17 1 0 -2.800205 1.226856 -1.391224 18 1 0 -2.236898 -1.214111 -1.561213 19 1 0 -1.658111 -2.497249 0.449294 20 1 0 -1.038426 -1.263496 2.508356 21 1 0 -2.745187 -0.891800 2.340080 22 1 0 -0.335480 0.886246 1.718212 23 1 0 -1.733536 1.244656 2.704237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336094 0.000000 3 C 2.288944 1.488280 0.000000 4 O 2.326263 2.326614 1.394780 0.000000 5 C 1.489547 2.290991 2.265666 1.395090 0.000000 6 O 3.455929 2.438835 1.198567 2.274216 3.407044 7 O 2.439182 3.457089 3.407262 2.275664 1.198091 8 C 4.045509 3.830725 4.014922 4.344484 4.370132 9 C 3.543139 3.834713 4.186897 4.128834 3.739561 10 C 3.854200 4.347117 4.375902 3.898926 3.520368 11 C 4.541681 4.134178 3.825420 4.131929 4.553837 12 C 4.638138 4.446841 3.771597 3.604548 4.155729 13 C 4.687767 4.927249 4.491100 3.942566 4.046217 14 H 1.081941 2.192297 3.354657 3.348362 2.257552 15 H 2.192466 1.081959 2.256915 3.348776 3.356716 16 H 5.242204 4.591209 4.197482 4.742042 5.346718 17 H 4.454617 4.100574 4.524233 5.089307 5.071607 18 H 3.496863 3.959756 4.655262 4.652502 3.989651 19 H 4.057663 4.834046 4.965803 4.279015 3.612121 20 H 4.864802 5.224649 4.621349 3.777681 3.910382 21 H 5.705260 5.940425 5.543847 5.041994 5.121088 22 H 4.117110 3.843362 2.904212 2.680241 3.492658 23 H 5.684803 5.412634 4.580788 4.417867 5.120286 6 7 8 9 10 6 O 0.000000 7 O 4.489997 0.000000 8 C 4.425920 5.065432 0.000000 9 C 4.921243 4.164886 1.467077 0.000000 10 C 5.137150 3.627986 2.446164 1.344401 0.000000 11 C 3.941647 5.273186 1.344196 2.445746 2.855643 12 C 3.931391 4.653822 2.488872 2.878907 2.545423 13 C 4.976830 4.174193 2.872986 2.485168 1.511761 14 H 4.499045 2.833176 4.446312 3.733847 4.142674 15 H 2.833603 4.500124 4.035443 4.276303 5.035780 16 H 4.016180 6.168357 2.115940 3.441288 3.942505 17 H 4.864757 5.851960 1.087895 2.204571 3.402395 18 H 5.504975 4.363829 2.204589 1.088175 2.116971 19 H 5.856714 3.382421 3.442637 2.117724 1.087698 20 H 5.133041 3.806512 3.865266 3.338228 2.156283 21 H 5.956696 5.174860 3.309860 3.005815 2.127126 22 H 3.020259 4.086808 3.035552 3.342651 2.998660 23 H 4.516784 5.565118 3.331788 3.862495 3.459065 11 12 13 14 15 11 C 0.000000 12 C 1.511683 0.000000 13 C 2.542261 1.543000 0.000000 14 H 5.186902 5.389383 5.233332 0.000000 15 H 4.434322 5.046639 5.660154 2.721310 0.000000 16 H 1.087898 2.241250 3.511831 5.936836 4.708067 17 H 2.116604 3.486352 3.946959 4.729364 4.019551 18 H 3.402397 3.955489 3.483353 3.368590 4.282910 19 H 3.941927 3.513070 2.242191 4.154890 5.593675 20 H 3.459055 2.174360 1.095944 5.453842 6.091315 21 H 2.983374 2.177844 1.103266 6.170634 6.603270 22 H 2.135658 1.101076 2.180138 5.009654 4.542243 23 H 2.153476 1.096453 2.172755 6.470841 5.973004 16 17 18 19 20 16 H 0.000000 17 H 2.451419 0.000000 18 H 4.306359 2.510882 0.000000 19 H 5.029290 4.308229 2.454298 0.000000 20 H 4.369753 4.951004 4.242661 2.479092 0.000000 21 H 3.837899 4.291195 3.947446 2.708186 1.754853 22 H 2.707660 3.982396 4.333765 3.848058 2.395799 23 H 2.478288 4.232127 4.949038 4.369475 2.610053 21 22 23 21 H 0.000000 22 H 3.058571 0.000000 23 H 2.391755 1.747931 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): 1.0744003 0.6565569 0.5602269 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 765.1276460946 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= -0.000192 -0.000049 0.000383 Rot= 1.000000 0.000061 0.000138 0.000003 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711469471 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.59D-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= 1.53D-01 1.31D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.44D-03 9.00D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-05 5.72D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.83D-08 2.05D-05. 45 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.33D-11 6.07D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.50D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 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 0.000191010 -0.000011917 -0.000109405 2 6 0.000194411 0.000002860 -0.000116445 3 6 0.000043677 0.000003916 -0.000089907 4 8 -0.000088348 0.000014058 -0.000092315 5 6 0.000027278 0.000001808 -0.000076473 6 8 0.000031297 0.000006189 -0.000117884 7 8 -0.000023502 0.000015728 -0.000081306 8 6 0.000093379 0.000017397 0.000074046 9 6 0.000144660 -0.000017585 0.000090898 10 6 -0.000044435 0.000020033 0.000108445 11 6 -0.000082565 -0.000030354 0.000069672 12 6 -0.000196758 -0.000020570 0.000153079 13 6 -0.000289530 -0.000029470 0.000133630 14 1 0.000027028 0.000004775 -0.000001570 15 1 0.000027902 -0.000008030 -0.000000279 16 1 -0.000010155 -0.000003831 0.000006392 17 1 0.000020888 -0.000002451 0.000013511 18 1 0.000031569 0.000015822 0.000043181 19 1 0.000000362 0.000002426 0.000013855 20 1 -0.000070142 0.000017273 -0.000014021 21 1 0.000020892 0.000010025 -0.000034511 22 1 -0.000029936 -0.000009327 0.000020146 23 1 -0.000018983 0.000001225 0.000007263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289530 RMS 0.000076699 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 = 0.000000028 at pt 6 Maximum DWI gradient std dev = 0.075541566 at pt 284 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27883 NET REACTION COORDINATE UP TO THIS POINT = 17.84043 # 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 1.224352 -0.672946 -1.771797 2 6 0 1.255436 0.662666 -1.786998 3 6 0 1.619428 1.133638 -0.422797 4 8 0 1.807802 0.005606 0.375501 5 6 0 1.579371 -1.131526 -0.399710 6 8 0 1.747530 2.247840 -0.000144 7 8 0 1.688648 -2.241693 0.037269 8 6 0 -2.369776 0.726010 -0.520564 9 6 0 -2.124620 -0.718649 -0.593261 10 6 0 -1.816239 -1.422192 0.510088 11 6 0 -2.068284 1.421027 0.589801 12 6 0 -1.438680 0.745845 1.786925 13 6 0 -1.778803 -0.756824 1.867015 14 1 0 0.996044 -1.369410 -2.567700 15 1 0 1.054622 1.351110 -2.597180 16 1 0 -2.220541 2.497562 0.627040 17 1 0 -2.787808 1.226556 -1.391333 18 1 0 -2.217200 -1.213282 -1.558084 19 1 0 -1.658627 -2.497129 0.457870 20 1 0 -1.064696 -1.264709 2.525167 21 1 0 -2.768623 -0.888767 2.336167 22 1 0 -0.347140 0.881304 1.733189 23 1 0 -1.749380 1.244443 2.712681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336060 0.000000 3 C 2.289024 1.488404 0.000000 4 O 2.326313 2.326637 1.394712 0.000000 5 C 1.489616 2.290988 2.265636 1.395063 0.000000 6 O 3.455931 2.438808 1.198538 2.274282 3.407058 7 O 2.439110 3.457011 3.407244 2.275731 1.198067 8 C 4.054679 3.840576 4.011167 4.332905 4.365868 9 C 3.550585 3.841590 4.180660 4.114242 3.731954 10 C 3.874734 4.365595 4.382505 3.897485 3.527377 11 C 4.561066 4.155887 3.834993 4.131995 4.560707 12 C 4.665748 4.476394 3.792793 3.616589 4.173072 13 C 4.718785 4.957153 4.512767 3.958491 4.068879 14 H 1.081965 2.192285 3.354767 3.348440 2.257662 15 H 2.192457 1.081978 2.257042 3.348805 3.356741 16 H 5.260592 4.612682 4.208064 4.743486 5.353860 17 H 4.455366 4.101505 4.513360 5.072677 5.061237 18 H 3.490260 3.953578 4.638601 4.628723 3.970197 19 H 4.075613 4.849278 4.970280 4.276283 3.617312 20 H 4.904470 5.262371 4.652643 3.806049 3.945090 21 H 5.732869 5.966614 5.563901 5.058436 5.142860 22 H 4.143695 3.873986 2.929051 2.693313 3.508873 23 H 5.712267 5.441919 4.603517 4.432907 5.139337 6 7 8 9 10 6 O 0.000000 7 O 4.490075 0.000000 8 C 4.420296 5.058581 0.000000 9 C 4.913796 4.154305 1.467114 0.000000 10 C 5.141004 3.630341 2.446102 1.344414 0.000000 11 C 3.948683 5.275922 1.344194 2.445613 2.855482 12 C 3.949878 4.665497 2.488340 2.877593 2.544258 13 C 4.994929 4.192377 2.872034 2.484755 1.511744 14 H 4.499064 2.833098 4.462096 3.749726 4.169473 15 H 2.833521 4.500060 4.053342 4.290358 5.058474 16 H 4.025085 6.171720 2.116048 3.441271 3.942285 17 H 4.852599 5.840232 1.087904 2.204667 3.402236 18 H 5.488682 4.342629 2.204673 1.088172 2.117014 19 H 5.858875 3.383254 3.442628 2.117786 1.087684 20 H 5.159827 3.837322 3.865576 3.338595 2.156424 21 H 5.974302 5.194478 3.305676 3.004202 2.127473 22 H 3.042944 4.095569 3.032256 3.336413 2.993380 23 H 4.538128 5.579517 3.332797 3.863131 3.459310 11 12 13 14 15 11 C 0.000000 12 C 1.511746 0.000000 13 C 2.541282 1.542762 0.000000 14 H 5.210227 5.418943 5.267043 0.000000 15 H 4.462542 5.079692 5.692163 2.721310 0.000000 16 H 1.087886 2.241684 3.510513 5.958712 4.736732 17 H 2.116702 3.486051 3.945722 4.737132 4.029125 18 H 3.402231 3.953904 3.483081 3.371741 4.284932 19 H 3.941722 3.511644 2.242497 4.180084 5.612841 20 H 3.459192 2.174212 1.095929 5.494990 6.129637 21 H 2.979164 2.177699 1.103293 6.200939 6.631151 22 H 2.135644 1.101225 2.179686 5.036616 4.575778 23 H 2.153949 1.096430 2.172806 6.500154 6.005699 16 17 18 19 20 16 H 0.000000 17 H 2.451750 0.000000 18 H 4.306407 2.511216 0.000000 19 H 5.029046 4.308181 2.454452 0.000000 20 H 4.369617 4.951211 4.243095 2.478978 0.000000 21 H 3.832588 4.285932 3.946463 2.710520 1.755113 22 H 2.710256 3.979786 4.326303 3.841906 2.397392 23 H 2.478346 4.233389 4.949616 4.369412 2.607642 21 22 23 21 H 0.000000 22 H 3.059462 0.000000 23 H 2.393993 1.748585 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): 1.0753097 0.6536966 0.5579654 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 764.5677336381 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= -0.000130 -0.000047 0.000383 Rot= 1.000000 0.000069 0.000156 -0.000008 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711519299 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.59D-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= 1.51D-01 1.31D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.46D-03 9.07D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-05 5.70D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.83D-08 2.06D-05. 46 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-11 6.10D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000176456 -0.000013336 -0.000093610 2 6 0.000175401 0.000004610 -0.000099106 3 6 0.000026581 0.000004058 -0.000077585 4 8 -0.000097333 0.000012236 -0.000085681 5 6 0.000021143 0.000000481 -0.000068063 6 8 0.000000766 0.000004085 -0.000098101 7 8 -0.000025535 0.000015759 -0.000071833 8 6 0.000093345 0.000018535 0.000064175 9 6 0.000127428 -0.000020469 0.000085556 10 6 -0.000040076 0.000020312 0.000089942 11 6 -0.000056709 -0.000028137 0.000054872 12 6 -0.000165869 -0.000015567 0.000130519 13 6 -0.000242976 -0.000026042 0.000112079 14 1 0.000026371 0.000006571 0.000002649 15 1 0.000025953 -0.000008854 0.000003336 16 1 -0.000006845 -0.000002486 0.000005193 17 1 0.000021262 -0.000003329 0.000015164 18 1 0.000026770 0.000013311 0.000039813 19 1 -0.000000387 0.000001564 0.000011726 20 1 -0.000062368 0.000015503 -0.000013492 21 1 0.000021162 0.000008291 -0.000029532 22 1 -0.000028404 -0.000007929 0.000018008 23 1 -0.000016136 0.000000833 0.000003973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242976 RMS 0.000066876 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 = 0.000000033 at pt 6 Maximum DWI gradient std dev = 0.080686719 at pt 284 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27882 NET REACTION COORDINATE UP TO THIS POINT = 18.11925 # 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 1.237552 -0.673258 -1.779651 2 6 0 1.268299 0.662327 -1.795019 3 6 0 1.620994 1.133895 -0.427926 4 8 0 1.802274 0.006228 0.372405 5 6 0 1.580927 -1.131233 -0.404332 6 8 0 1.746829 2.248314 -0.005238 7 8 0 1.687228 -2.241272 0.033639 8 6 0 -2.362804 0.725963 -0.517639 9 6 0 -2.115514 -0.718452 -0.588679 10 6 0 -1.818495 -1.422347 0.517571 11 6 0 -2.071585 1.420680 0.595649 12 6 0 -1.450744 0.744664 1.796943 13 6 0 -1.795629 -0.756828 1.874733 14 1 0 1.016527 -1.370077 -2.577332 15 1 0 1.074619 1.350450 -2.607231 16 1 0 -2.225264 2.497019 0.632365 17 1 0 -2.774013 1.226404 -1.391722 18 1 0 -2.197650 -1.212654 -1.554666 19 1 0 -1.659590 -2.497141 0.466602 20 1 0 -1.090454 -1.265939 2.541498 21 1 0 -2.791301 -0.885733 2.332270 22 1 0 -0.358374 0.876470 1.748673 23 1 0 -1.765252 1.244309 2.720823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336028 0.000000 3 C 2.289103 1.488527 0.000000 4 O 2.326362 2.326655 1.394641 0.000000 5 C 1.489681 2.290983 2.265604 1.395038 0.000000 6 O 3.455936 2.438782 1.198512 2.274343 3.407071 7 O 2.439036 3.456932 3.407224 2.275797 1.198042 8 C 4.063626 3.849760 4.005634 4.319499 4.360622 9 C 3.558583 3.848636 4.173551 4.098525 3.723983 10 C 3.895869 4.384317 4.388442 3.895109 3.534222 11 C 4.580067 4.176747 3.842537 4.130048 4.566515 12 C 4.693556 4.505793 3.812758 3.627220 4.189944 13 C 4.749916 4.986856 4.533253 3.972927 4.090898 14 H 1.081990 2.192275 3.354877 3.348517 2.257770 15 H 2.192449 1.081995 2.257164 3.348827 3.356764 16 H 5.278217 4.632846 4.216162 4.742645 5.359668 17 H 4.455543 4.101355 4.500394 5.054045 5.049643 18 H 3.484564 3.947927 4.621459 4.604202 3.950639 19 H 4.094587 4.865152 4.974619 4.273200 3.622870 20 H 4.944008 5.299746 4.682802 3.832917 3.978987 21 H 5.760616 5.992608 5.582645 5.073224 5.163878 22 H 4.171056 3.905083 2.953261 2.705519 3.525222 23 H 5.740050 5.471194 4.625308 4.446926 5.158169 6 7 8 9 10 6 O 0.000000 7 O 4.490150 0.000000 8 C 4.412390 5.050856 0.000000 9 C 4.905079 4.143321 1.467151 0.000000 10 C 5.143794 3.632482 2.446051 1.344425 0.000000 11 C 3.953015 5.277728 1.344191 2.445495 2.855337 12 C 3.966522 4.676743 2.487869 2.876425 2.543221 13 C 5.011405 4.209928 2.871202 2.484391 1.511730 14 H 4.499084 2.833018 4.478347 3.766834 4.197441 15 H 2.833442 4.499994 4.070904 4.304865 5.081624 16 H 4.030622 6.173934 2.116144 3.441257 3.942089 17 H 4.837835 5.827443 1.087913 2.204759 3.402101 18 H 5.471558 4.321232 2.204753 1.088170 2.117049 19 H 5.860518 3.384394 3.442621 2.117834 1.087672 20 H 5.185173 3.867318 3.865858 3.338937 2.156568 21 H 5.990060 5.213292 3.301992 3.002768 2.127777 22 H 3.064317 4.104405 3.029284 3.330846 2.988666 23 H 4.557867 5.593733 3.333675 3.863667 3.459510 11 12 13 14 15 11 C 0.000000 12 C 1.511803 0.000000 13 C 2.540423 1.542554 0.000000 14 H 5.233791 5.449206 5.301432 0.000000 15 H 4.490208 5.112845 5.724242 2.721312 0.000000 16 H 1.087875 2.242069 3.509357 5.980451 4.764329 17 H 2.116787 3.485785 3.944638 4.745058 4.037923 18 H 3.402087 3.952499 3.482841 3.376620 4.287790 19 H 3.941537 3.510374 2.242773 4.206830 5.632789 20 H 3.459316 2.174096 1.095920 5.536482 6.167856 21 H 2.975464 2.177582 1.103322 6.232041 6.659168 22 H 2.135585 1.101352 2.179279 5.064745 4.609992 23 H 2.154371 1.096410 2.172864 6.530219 6.038567 16 17 18 19 20 16 H 0.000000 17 H 2.452043 0.000000 18 H 4.306454 2.511523 0.000000 19 H 5.028827 4.308143 2.454576 0.000000 20 H 4.369489 4.951399 4.243499 2.478904 0.000000 21 H 3.827935 4.281300 3.945576 2.712585 1.755338 22 H 2.712490 3.977417 4.319656 3.836420 2.398839 23 H 2.478417 4.234494 4.950095 4.369339 2.605543 21 22 23 21 H 0.000000 22 H 3.060242 0.000000 23 H 2.396003 1.749196 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): 1.0763230 0.6511219 0.5558711 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 764.0648740749 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= -0.000066 -0.000043 0.000379 Rot= 1.000000 0.000071 0.000181 -0.000022 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711562534 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-01 1.60D-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= 1.51D-01 1.30D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.48D-03 9.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-05 5.69D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-08 2.07D-05. 46 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.40D-11 6.16D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-14 1.69D-08. 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 0.000160754 -0.000014214 -0.000078244 2 6 0.000155367 0.000006655 -0.000081697 3 6 0.000011433 0.000004667 -0.000066107 4 8 -0.000102035 0.000009441 -0.000080721 5 6 0.000016309 -0.000000743 -0.000060548 6 8 -0.000026031 0.000001020 -0.000080299 7 8 -0.000024725 0.000015231 -0.000064206 8 6 0.000093050 0.000019045 0.000054756 9 6 0.000114758 -0.000022805 0.000079620 10 6 -0.000034991 0.000021016 0.000073567 11 6 -0.000034478 -0.000026161 0.000042454 12 6 -0.000137643 -0.000011931 0.000110084 13 6 -0.000205945 -0.000023882 0.000094287 14 1 0.000025471 0.000008649 0.000007062 15 1 0.000023725 -0.000009353 0.000006604 16 1 -0.000004077 -0.000001600 0.000004303 17 1 0.000021381 -0.000004164 0.000016571 18 1 0.000023163 0.000011568 0.000037486 19 1 -0.000000736 0.000001097 0.000009880 20 1 -0.000057761 0.000015308 -0.000014999 21 1 0.000023611 0.000007527 -0.000027014 22 1 -0.000027392 -0.000006982 0.000016040 23 1 -0.000013208 0.000000612 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205945 RMS 0.000058640 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 = 0.000000029 at pt 6 Maximum DWI gradient std dev = 0.091345004 at pt 568 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27880 NET REACTION COORDINATE UP TO THIS POINT = 18.39805 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001444 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332873 -0.703373 -1.094462 2 6 0 0.332889 0.703382 -1.094463 3 6 0 1.418511 1.139274 -0.186883 4 8 0 1.970064 -0.000012 0.412032 5 6 0 1.418495 -1.139283 -0.186884 6 8 0 1.812306 2.242588 0.082734 7 8 0 1.812272 -2.242603 0.082736 8 6 0 -2.399442 0.698587 -0.696653 9 6 0 -2.399436 -0.698568 -0.696656 10 6 0 -1.458497 -1.362362 0.096686 11 6 0 -1.458500 1.362372 0.096698 12 6 0 -1.099542 0.779030 1.449094 13 6 0 -1.099559 -0.779029 1.449090 14 1 0 0.067512 -1.335963 -1.929973 15 1 0 0.067523 1.335987 -1.929959 16 1 0 -1.339911 2.438777 -0.003582 17 1 0 -2.946529 1.240299 -1.465069 18 1 0 -2.946521 -1.240276 -1.465076 19 1 0 -1.339919 -2.438767 -0.003620 20 1 0 -0.147234 -1.182795 1.803913 21 1 0 -1.854865 -1.141935 2.158367 22 1 0 -0.147198 1.182784 1.803881 23 1 0 -1.854820 1.141952 2.158394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406755 0.000000 3 C 2.323287 1.480634 0.000000 4 O 2.333375 2.333373 1.400315 0.000000 5 C 1.480639 2.323285 2.278557 1.400310 0.000000 6 O 3.500458 2.437955 1.202111 2.272131 3.415382 7 O 2.437959 3.500456 3.415382 2.272124 1.202111 8 C 3.096658 2.761143 3.876962 4.561777 4.267818 9 C 2.761120 3.096661 4.267815 4.561764 3.876943 10 C 2.249913 2.982482 3.823058 3.702766 2.899528 11 C 2.982479 2.249934 2.899548 3.702779 3.823061 12 C 3.273990 2.920147 3.024365 3.332399 3.563265 13 C 2.920144 3.274005 3.563281 3.332407 3.024366 14 H 1.081047 2.219781 3.315171 3.299918 2.214090 15 H 2.219787 1.081047 2.214086 3.299921 3.315176 16 H 3.723081 2.645728 3.054701 4.132355 4.521605 17 H 3.830103 3.343682 4.549455 5.406919 5.133187 18 H 3.343657 3.830103 5.133180 5.406903 4.549433 19 H 2.645706 3.723079 4.521603 4.132346 3.054684 20 H 2.976731 3.491240 3.436107 2.796294 2.533115 21 H 3.944545 4.332708 4.628078 4.357035 4.026797 22 H 3.491197 2.976694 2.533077 2.796256 3.436064 23 H 4.332701 3.944552 4.026789 4.357017 4.628061 6 7 8 9 10 6 O 0.000000 7 O 4.485191 0.000000 8 C 4.553044 5.195823 0.000000 9 C 5.195827 4.553018 1.397154 0.000000 10 C 4.867650 3.387174 2.400474 1.398349 0.000000 11 C 3.387203 4.867647 1.398353 2.400467 2.724734 12 C 3.533808 4.413146 2.510068 2.911573 2.558010 13 C 4.413168 3.533799 2.911573 2.510056 1.515952 14 H 4.461090 2.813748 3.427293 2.830756 2.537075 15 H 2.813739 4.461098 2.830767 3.427293 3.703662 16 H 3.159495 5.644380 2.152027 3.383176 3.804310 17 H 5.103605 6.096925 1.087759 2.156149 3.380409 18 H 6.096925 5.103576 2.156144 1.087759 2.160607 19 H 5.644383 3.159469 3.383174 2.152014 1.087552 20 H 4.305287 2.815192 3.855498 3.399960 2.160157 21 H 5.404756 4.355182 3.440236 2.940117 2.110977 22 H 2.815171 4.305246 3.399959 3.855482 3.333435 23 H 4.355178 5.404732 2.940149 3.440265 3.267919 11 12 13 14 15 11 C 0.000000 12 C 1.515952 0.000000 13 C 2.558007 1.558059 0.000000 14 H 3.703663 4.153710 3.618052 0.000000 15 H 2.537081 3.618043 4.153714 2.671950 0.000000 16 H 1.087551 2.218739 3.538686 4.465477 2.628296 17 H 2.160614 3.480873 3.997663 3.992206 3.051195 18 H 3.380403 3.997664 3.480860 3.051177 3.992206 19 H 3.804311 3.538697 2.218754 2.628284 4.465472 20 H 3.333447 2.209421 1.093548 3.743191 4.509122 21 H 3.267895 2.182588 1.097844 4.521914 5.152677 22 H 2.160147 1.093549 2.209429 4.509086 3.743145 23 H 2.110981 1.097845 2.182589 5.152685 4.521911 16 17 18 19 20 16 H 0.000000 17 H 2.480628 0.000000 18 H 4.272305 2.480575 0.000000 19 H 4.877544 4.272301 2.480606 0.000000 20 H 4.219633 4.938996 4.304137 2.503425 0.000000 21 H 4.214345 4.471695 3.785595 2.573155 1.744509 22 H 2.503399 4.304137 4.938979 4.219630 2.365579 23 H 2.573136 3.785628 4.471728 4.214377 2.906192 21 22 23 21 H 0.000000 22 H 2.906219 0.000000 23 H 2.283887 1.744511 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): 1.1991801 0.8609207 0.6620822 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 815.0382550758 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.003050 0.000523 -0.013122 Rot= 0.999986 -0.000564 -0.005211 -0.000506 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679624982 A.U. after 16 cycles NFock= 16 Conv=0.63D-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= 2.16D-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= 9.28D-02 9.39D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-03 4.64D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 7.24D-06 5.38D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-08 1.87D-05. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-11 7.33D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002942288 -0.001289355 0.002169829 2 6 -0.002944877 0.001289253 0.002170539 3 6 -0.000327952 0.000155990 0.000213411 4 8 -0.000107582 0.000001798 -0.000434045 5 6 -0.000328844 -0.000157060 0.000213516 6 8 0.000152254 -0.000071446 -0.000146419 7 8 0.000152006 0.000070704 -0.000147186 8 6 -0.000264979 -0.000605887 -0.000374693 9 6 -0.000270020 0.000607599 -0.000379462 10 6 0.003365809 0.000868901 -0.001669088 11 6 0.003363122 -0.000868455 -0.001669486 12 6 0.000051893 -0.000002904 -0.000160100 13 6 0.000052692 0.000002515 -0.000158236 14 1 0.000159373 0.000205383 0.000128132 15 1 0.000159540 -0.000205903 0.000127369 16 1 0.000112321 -0.000058326 -0.000058308 17 1 -0.000149606 -0.000010008 0.000186830 18 1 -0.000149673 0.000009795 0.000186612 19 1 0.000113133 0.000058651 -0.000056268 20 1 -0.000041941 0.000008576 0.000073741 21 1 -0.000056011 -0.000009691 -0.000145447 22 1 -0.000042766 -0.000009732 0.000074675 23 1 -0.000055604 0.000009601 -0.000145915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003365809 RMS 0.000948342 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 = 0.000002388 at pt 43 Maximum DWI gradient std dev = 0.041826900 at pt 40 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27897 NET REACTION COORDINATE UP TO THIS POINT = 0.27897 # OF POINTS ALONG THE PATH = 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 0.317438 -0.708398 -1.081878 2 6 0 0.317449 0.708405 -1.081878 3 6 0 1.416522 1.139985 -0.185991 4 8 0 1.969701 -0.000010 0.410279 5 6 0 1.416506 -1.139994 -0.185991 6 8 0 1.813068 2.242505 0.082280 7 8 0 1.813033 -2.242521 0.082280 8 6 0 -2.400534 0.695340 -0.698270 9 6 0 -2.400532 -0.695321 -0.698277 10 6 0 -1.440874 -1.357488 0.087524 11 6 0 -1.440876 1.357501 0.087537 12 6 0 -1.099090 0.778859 1.448189 13 6 0 -1.099105 -0.778858 1.448187 14 1 0 0.074403 -1.331703 -1.931953 15 1 0 0.074415 1.331716 -1.931948 16 1 0 -1.331705 2.435506 -0.007778 17 1 0 -2.958120 1.241177 -1.456113 18 1 0 -2.958116 -1.241151 -1.456127 19 1 0 -1.331705 -2.435493 -0.007797 20 1 0 -0.149020 -1.182198 1.809496 21 1 0 -1.860502 -1.143485 2.149787 22 1 0 -0.148992 1.182181 1.809481 23 1 0 -1.860465 1.143498 2.149809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416803 0.000000 3 C 2.329618 1.482172 0.000000 4 O 2.336305 2.336304 1.400404 0.000000 5 C 1.482174 2.329617 2.279979 1.400402 0.000000 6 O 3.507136 2.438361 1.201986 2.271781 3.416216 7 O 2.438361 3.507136 3.416217 2.271781 1.201986 8 C 3.083019 2.744951 3.876861 4.561945 4.266225 9 C 2.744938 3.083021 4.266227 4.561940 3.876849 10 C 2.209181 2.954169 3.804851 3.684962 2.878669 11 C 2.954173 2.209200 2.878690 3.684974 3.804857 12 C 3.258793 2.900480 3.021467 3.331873 3.561007 13 C 2.900480 3.258804 3.561021 3.331880 3.021465 14 H 1.081759 2.223452 3.310424 3.294178 2.210515 15 H 2.223453 1.081759 2.210516 3.294181 3.310427 16 H 3.709110 2.618449 3.043499 4.123808 4.513161 17 H 3.830166 3.339648 4.556418 5.413629 5.140091 18 H 3.339632 3.830165 5.140089 5.413621 4.556402 19 H 2.618431 3.709104 4.513153 4.123791 3.043474 20 H 2.966835 3.485974 3.438811 2.800778 2.536656 21 H 3.921273 4.314699 4.626984 4.359344 4.024258 22 H 3.485943 2.966814 2.536636 2.800750 3.438777 23 H 4.314693 3.921277 4.024254 4.359329 4.626968 6 7 8 9 10 6 O 0.000000 7 O 4.485027 0.000000 8 C 4.556031 5.195617 0.000000 9 C 5.195625 4.556011 1.390660 0.000000 10 C 4.852640 3.372125 2.398441 1.406020 0.000000 11 C 3.372152 4.852640 1.406020 2.398441 2.714989 12 C 3.533926 4.413039 2.511577 2.911061 2.555818 13 C 4.413058 3.533915 2.911057 2.511573 1.517571 14 H 4.455901 2.812394 3.428729 2.837647 2.524880 15 H 2.812395 4.455904 2.837658 3.428729 3.688656 16 H 3.151976 5.637502 2.155772 3.379535 3.795762 17 H 5.112098 6.104647 1.087735 2.152961 3.381998 18 H 6.104650 5.112075 2.152961 1.087735 2.167583 19 H 5.637498 3.151941 3.379536 2.155772 1.087704 20 H 4.308324 2.820854 3.857894 3.405185 2.159815 21 H 5.406906 4.356297 3.432833 2.933250 2.115376 22 H 2.820848 4.308289 3.405183 3.857888 3.329266 23 H 4.356298 5.406884 2.933270 3.432859 3.268640 11 12 13 14 15 11 C 0.000000 12 C 1.517570 0.000000 13 C 2.555818 1.557718 0.000000 14 H 3.688662 4.154145 3.620511 0.000000 15 H 2.524894 3.620510 4.154152 2.663418 0.000000 16 H 1.087704 2.217753 3.536393 4.457740 2.626396 17 H 2.167583 3.479181 3.996428 4.005287 3.070974 18 H 3.381998 3.996433 3.479178 3.070958 4.005283 19 H 3.795762 3.536392 2.217754 2.626380 4.457734 20 H 3.329280 2.208828 1.093566 3.751094 4.513102 21 H 3.268623 2.183437 1.097689 4.521049 5.150833 22 H 2.159813 1.093566 2.208829 4.513075 3.751074 23 H 2.115377 1.097690 2.183437 5.150836 4.521053 16 17 18 19 20 16 H 0.000000 17 H 2.483812 0.000000 18 H 4.273259 2.482328 0.000000 19 H 4.871000 4.273260 2.483813 0.000000 20 H 4.217702 4.942468 4.307991 2.504405 0.000000 21 H 4.212350 4.460258 3.770532 2.569841 1.745413 22 H 2.504409 4.307991 4.942461 4.217686 2.364379 23 H 2.569836 3.770552 4.460287 4.212366 2.907527 21 22 23 21 H 0.000000 22 H 2.907542 0.000000 23 H 2.286983 1.745411 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): 1.2023216 0.8640217 0.6634468 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 815.8546264662 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000078 0.000000 0.000000 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680634450 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-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= 8.84D-02 8.58D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-03 4.88D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.63D-06 5.27D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-08 1.94D-05. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.51D-11 6.60D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.48D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.05D-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 -0.006274357 -0.002375023 0.004862508 2 6 -0.006274601 0.002374901 0.004862324 3 6 -0.000738982 0.000312106 0.000409575 4 8 -0.000185321 0.000000141 -0.000971823 5 6 -0.000738785 -0.000312276 0.000409687 6 8 0.000371945 -0.000093402 -0.000270681 7 8 0.000372021 0.000093388 -0.000270741 8 6 -0.000497379 -0.001235310 -0.000737941 9 6 -0.000497623 0.001235434 -0.000738057 10 6 0.007149041 0.001915066 -0.003658367 11 6 0.007149210 -0.001915020 -0.003658346 12 6 0.000142688 -0.000048824 -0.000349737 13 6 0.000143060 0.000048906 -0.000350074 14 1 0.000274283 0.000291877 0.000109054 15 1 0.000274292 -0.000292022 0.000109176 16 1 0.000255944 -0.000128578 -0.000128177 17 1 -0.000362300 0.000004099 0.000370726 18 1 -0.000362348 -0.000004069 0.000370714 19 1 0.000255920 0.000128629 -0.000128146 20 1 -0.000070915 0.000020146 0.000176953 21 1 -0.000157335 -0.000041758 -0.000297812 22 1 -0.000071037 -0.000020128 0.000177039 23 1 -0.000157420 0.000041718 -0.000297854 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149210 RMS 0.002025129 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 = 0.000002070 at pt 46 Maximum DWI gradient std dev = 0.020797459 at pt 11 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27889 NET REACTION COORDINATE UP TO THIS POINT = 0.55786 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302004 -0.713677 -1.069377 2 6 0 0.302015 0.713684 -1.069377 3 6 0 1.414650 1.140700 -0.185086 4 8 0 1.969397 -0.000009 0.408463 5 6 0 1.414634 -1.140710 -0.185085 6 8 0 1.813802 2.242409 0.081833 7 8 0 1.813768 -2.242425 0.081833 8 6 0 -2.401654 0.692154 -0.699976 9 6 0 -2.401653 -0.692135 -0.699983 10 6 0 -1.423213 -1.352664 0.078408 11 6 0 -1.423215 1.352677 0.078421 12 6 0 -1.098705 0.778686 1.447308 13 6 0 -1.098718 -0.778684 1.447304 14 1 0 0.081177 -1.327040 -1.933593 15 1 0 0.081188 1.327052 -1.933588 16 1 0 -1.324113 2.432314 -0.011514 17 1 0 -2.970073 1.242278 -1.446528 18 1 0 -2.970071 -1.242252 -1.446542 19 1 0 -1.324114 -2.432301 -0.011533 20 1 0 -0.150797 -1.181553 1.814879 21 1 0 -1.865862 -1.145085 2.141425 22 1 0 -0.150770 1.181537 1.814866 23 1 0 -1.865827 1.145096 2.141446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427361 0.000000 3 C 2.336379 1.484005 0.000000 4 O 2.339559 2.339558 1.400452 0.000000 5 C 1.484006 2.336379 2.281410 1.400450 0.000000 6 O 3.514153 2.438809 1.201803 2.271418 3.417027 7 O 2.438808 3.514152 3.417028 2.271417 1.201803 8 C 3.069624 2.728873 3.876917 4.562217 4.264805 9 C 2.728861 3.069626 4.264807 4.562212 3.876905 10 C 2.168430 2.926365 3.786787 3.667208 2.857924 11 C 2.926370 2.168449 2.857944 3.667221 3.786793 12 C 3.243892 2.880962 3.018727 3.331488 3.558884 13 C 2.880961 3.243902 3.558898 3.331495 3.018725 14 H 1.082519 2.227148 3.305324 3.288101 2.206831 15 H 2.227150 1.082519 2.206832 3.288104 3.305327 16 H 3.696024 2.591729 3.033021 4.115798 4.505260 17 H 3.830731 3.335898 4.563699 5.420576 5.147381 18 H 3.335884 3.830729 5.147379 5.420568 4.563685 19 H 2.591710 3.696018 4.505251 4.115782 3.032997 20 H 2.956835 3.480789 3.441416 2.805223 2.540099 21 H 3.898077 4.296971 4.625929 4.361601 4.021731 22 H 3.480762 2.956816 2.540082 2.805197 3.441385 23 H 4.296967 3.898082 4.021729 4.361588 4.625915 6 7 8 9 10 6 O 0.000000 7 O 4.484835 0.000000 8 C 4.559012 5.195457 0.000000 9 C 5.195465 4.558993 1.384289 0.000000 10 C 4.837647 3.357043 2.396771 1.414050 0.000000 11 C 3.357070 4.837647 1.414049 2.396771 2.705340 12 C 3.534077 4.412951 2.513164 2.910644 2.553790 13 C 4.412969 3.534067 2.910639 2.513160 1.519416 14 H 4.450269 2.811004 3.429783 2.844177 2.512369 15 H 2.811006 4.450272 2.844187 3.429781 3.673177 16 H 3.145042 5.631004 2.159452 3.375984 3.787343 17 H 5.120705 6.112625 1.087693 2.149973 3.384070 18 H 6.112630 5.120683 2.149974 1.087693 2.174956 19 H 5.631000 3.145008 3.375984 2.159452 1.087900 20 H 4.311220 2.826379 3.860263 3.410340 2.159549 21 H 5.408971 4.357265 3.425796 2.926745 2.120157 22 H 2.826375 4.311187 3.410338 3.860258 3.325142 23 H 4.357267 5.408950 2.926764 3.425821 3.269685 11 12 13 14 15 11 C 0.000000 12 C 1.519415 0.000000 13 C 2.553789 1.557370 0.000000 14 H 3.673183 4.154117 3.622612 0.000000 15 H 2.512383 3.622611 4.154123 2.654091 0.000000 16 H 1.087900 2.216632 3.534044 4.449940 2.625042 17 H 2.174955 3.477244 3.995063 4.018552 3.091054 18 H 3.384070 3.995068 3.477240 3.091039 4.018547 19 H 3.787343 3.534043 2.216632 2.625026 4.449934 20 H 3.325155 2.208206 1.093603 3.758460 4.516406 21 H 3.269669 2.184313 1.097526 4.519938 5.148611 22 H 2.159548 1.093603 2.208206 4.516382 3.758442 23 H 2.120158 1.097526 2.184313 5.148614 4.519943 16 17 18 19 20 16 H 0.000000 17 H 2.486893 0.000000 18 H 4.274450 2.484531 0.000000 19 H 4.864615 4.274451 2.486894 0.000000 20 H 4.215735 4.945710 4.311479 2.505359 0.000000 21 H 4.210276 4.448842 3.755293 2.566251 1.746256 22 H 2.505363 4.311479 4.945704 4.215720 2.363090 23 H 2.566247 3.755311 4.448870 4.210290 2.908826 21 22 23 21 H 0.000000 22 H 2.908840 0.000000 23 H 2.290181 1.746254 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): 1.2054078 0.8670548 0.6647598 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 816.6547795439 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000094 0.000000 0.000026 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682415906 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D-01 1.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.51D-02 7.96D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-03 5.04D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.16D-06 5.22D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-08 2.00D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-11 5.75D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.009869828 -0.003620286 0.007761246 2 6 -0.009869906 0.003620082 0.007761220 3 6 -0.001136420 0.000477910 0.000628526 4 8 -0.000231684 0.000000043 -0.001580602 5 6 -0.001136265 -0.000477933 0.000628586 6 8 0.000593636 -0.000123197 -0.000393283 7 8 0.000593825 0.000123107 -0.000393248 8 6 -0.000735649 -0.001881166 -0.001163011 9 6 -0.000735839 0.001881314 -0.001163000 10 6 0.011253783 0.003036619 -0.005802164 11 6 0.011253924 -0.003036529 -0.005802086 12 6 0.000207955 -0.000096989 -0.000552913 13 6 0.000208349 0.000097050 -0.000553198 14 1 0.000387288 0.000386818 0.000092871 15 1 0.000387262 -0.000386852 0.000092854 16 1 0.000384861 -0.000193296 -0.000187327 17 1 -0.000607348 0.000031620 0.000585502 18 1 -0.000607384 -0.000031603 0.000585512 19 1 0.000384816 0.000193303 -0.000187315 20 1 -0.000104921 0.000036076 0.000279326 21 1 -0.000257685 -0.000079035 -0.000458449 22 1 -0.000104990 -0.000036048 0.000279416 23 1 -0.000257780 0.000078994 -0.000458463 ------------------------------------------------------------------- Cartesian Forces: Max 0.011253924 RMS 0.003191523 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 = 0.000001221 at pt 46 Maximum DWI gradient std dev = 0.010640622 at pt 15 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 0.83677 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286567 -0.719107 -1.056919 2 6 0 0.286578 0.719113 -1.056919 3 6 0 1.412857 1.141415 -0.184135 4 8 0 1.969163 -0.000009 0.406583 5 6 0 1.412842 -1.141424 -0.184134 6 8 0 1.814515 2.242296 0.081396 7 8 0 1.814481 -2.242312 0.081396 8 6 0 -2.402742 0.689099 -0.701752 9 6 0 -2.402741 -0.689080 -0.701759 10 6 0 -1.405546 -1.347874 0.069289 11 6 0 -1.405548 1.347887 0.069301 12 6 0 -1.098374 0.778506 1.446412 13 6 0 -1.098387 -0.778504 1.446408 14 1 0 0.087583 -1.322016 -1.934711 15 1 0 0.087593 1.322028 -1.934706 16 1 0 -1.316997 2.429154 -0.014924 17 1 0 -2.982291 1.243607 -1.436338 18 1 0 -2.982289 -1.243581 -1.436352 19 1 0 -1.316999 -2.429141 -0.014943 20 1 0 -0.152589 -1.180862 1.820114 21 1 0 -1.871025 -1.146756 2.133138 22 1 0 -0.152563 1.180846 1.820102 23 1 0 -1.870992 1.146767 2.133159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438220 0.000000 3 C 2.343464 1.486134 0.000000 4 O 2.343089 2.343089 1.400455 0.000000 5 C 1.486136 2.343463 2.282839 1.400453 0.000000 6 O 3.521405 2.439352 1.201572 2.271034 3.417808 7 O 2.439352 3.521404 3.417809 2.271034 1.201572 8 C 3.056399 2.712837 3.877024 4.562546 4.263499 9 C 2.712825 3.056400 4.263500 4.562541 3.877012 10 C 2.127661 2.898976 3.768843 3.649543 2.837279 11 C 2.898981 2.127679 2.837299 3.649555 3.768848 12 C 3.229175 2.861518 3.016068 3.331232 3.556826 13 C 2.861516 3.229184 3.556839 3.331239 3.016065 14 H 1.083334 2.230768 3.299903 3.281722 2.203053 15 H 2.230769 1.083334 2.203054 3.281725 3.299906 16 H 3.683574 2.565433 3.023079 4.108205 4.497742 17 H 3.831663 3.332351 4.571191 5.427692 5.154957 18 H 3.332336 3.831661 5.154955 5.427684 4.571177 19 H 2.565416 3.683569 4.497734 4.108190 3.023056 20 H 2.946760 3.475642 3.443923 2.809682 2.543451 21 H 3.874862 4.279390 4.624863 4.363836 4.019149 22 H 3.475617 2.946743 2.543435 2.809658 3.443893 23 H 4.279387 3.874867 4.019147 4.363823 4.624850 6 7 8 9 10 6 O 0.000000 7 O 4.484609 0.000000 8 C 4.561907 5.195331 0.000000 9 C 5.195339 4.561888 1.378179 0.000000 10 C 4.822682 3.341967 2.395446 1.422295 0.000000 11 C 3.341993 4.822682 1.422294 2.395446 2.695761 12 C 3.534242 4.412860 2.514752 2.910296 2.551924 13 C 4.412878 3.534231 2.910291 2.514748 1.521508 14 H 4.444244 2.809592 3.430232 2.849998 2.499223 15 H 2.809594 4.444247 2.850008 3.430230 3.657025 16 H 3.138560 5.624770 2.162953 3.372531 3.779004 17 H 5.129351 6.120799 1.087646 2.147269 3.386563 18 H 6.120803 5.129330 2.147269 1.087646 2.182647 19 H 5.624765 3.138527 3.372531 2.162953 1.088152 20 H 4.314006 2.831817 3.862609 3.415388 2.159440 21 H 5.410963 4.358078 3.419019 2.920416 2.125228 22 H 2.831814 4.313975 3.415387 3.862604 3.321105 23 H 4.358082 5.410943 2.920435 3.419043 3.270999 11 12 13 14 15 11 C 0.000000 12 C 1.521507 0.000000 13 C 2.551923 1.557010 0.000000 14 H 3.657032 4.153393 3.624071 0.000000 15 H 2.499237 3.624071 4.153398 2.644044 0.000000 16 H 1.088152 2.215387 3.531622 4.441813 2.623769 17 H 2.182646 3.475013 3.993527 4.031739 3.111063 18 H 3.386563 3.993532 3.475009 3.111049 4.031734 19 H 3.779005 3.531622 2.215387 2.623754 4.441806 20 H 3.321117 2.207551 1.093654 3.765145 4.518940 21 H 3.270984 2.185227 1.097350 4.518214 5.145720 22 H 2.159439 1.093654 2.207552 4.518917 3.765129 23 H 2.125229 1.097350 2.185227 5.145724 4.518219 16 17 18 19 20 16 H 0.000000 17 H 2.489808 0.000000 18 H 4.275820 2.487188 0.000000 19 H 4.858295 4.275821 2.489809 0.000000 20 H 4.213719 4.948711 4.314592 2.506289 0.000000 21 H 4.208117 4.437331 3.739725 2.562364 1.747046 22 H 2.506293 4.314592 4.948706 4.213705 2.361708 23 H 2.562360 3.739743 4.437359 4.208131 2.910113 21 22 23 21 H 0.000000 22 H 2.910126 0.000000 23 H 2.293523 1.747044 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): 1.2084690 0.8700425 0.6660306 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 817.4499577792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000113 0.000000 0.000052 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.685008709 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.27D-02 7.46D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.00D-03 5.06D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.89D-06 5.11D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-08 2.04D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.22D-11 4.85D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013551124 -0.004931695 0.010731513 2 6 -0.013551150 0.004931507 0.010731480 3 6 -0.001530929 0.000640682 0.000895149 4 8 -0.000232059 0.000000025 -0.002250786 5 6 -0.001530780 -0.000640714 0.000895196 6 8 0.000807826 -0.000168529 -0.000524542 7 8 0.000808054 0.000168443 -0.000524477 8 6 -0.000940564 -0.002459915 -0.001618524 9 6 -0.000940743 0.002460081 -0.001618483 10 6 0.015443041 0.004161698 -0.008007355 11 6 0.015443150 -0.004161599 -0.008007278 12 6 0.000264595 -0.000147192 -0.000791683 13 6 0.000264989 0.000147233 -0.000791977 14 1 0.000475515 0.000494813 0.000098471 15 1 0.000475489 -0.000494845 0.000098453 16 1 0.000505522 -0.000258788 -0.000240274 17 1 -0.000864789 0.000070217 0.000828443 18 1 -0.000864826 -0.000070203 0.000828457 19 1 0.000505469 0.000258795 -0.000240260 20 1 -0.000140623 0.000053473 0.000378460 21 1 -0.000352640 -0.000119139 -0.000624264 22 1 -0.000140686 -0.000053449 0.000378550 23 1 -0.000352736 0.000119100 -0.000624270 ------------------------------------------------------------------- Cartesian Forces: Max 0.015443150 RMS 0.004385038 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 = 0.000000438 at pt 12 Maximum DWI gradient std dev = 0.007011325 at pt 16 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.11568 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271118 -0.724597 -1.044466 2 6 0 0.271129 0.724603 -1.044466 3 6 0 1.411098 1.142122 -0.183107 4 8 0 1.969003 -0.000009 0.404625 5 6 0 1.411083 -1.142131 -0.183106 6 8 0 1.815210 2.242162 0.080955 7 8 0 1.815177 -2.242179 0.080955 8 6 0 -2.403748 0.686232 -0.703567 9 6 0 -2.403748 -0.686213 -0.703575 10 6 0 -1.387905 -1.343115 0.060132 11 6 0 -1.387907 1.343128 0.060145 12 6 0 -1.098067 0.778320 1.445464 13 6 0 -1.098079 -0.778318 1.445460 14 1 0 0.093376 -1.316655 -1.935173 15 1 0 0.093386 1.316666 -1.935169 16 1 0 -1.310182 2.425980 -0.018136 17 1 0 -2.994698 1.245165 -1.425534 18 1 0 -2.994696 -1.245139 -1.425548 19 1 0 -1.310185 -2.425967 -0.018154 20 1 0 -0.154397 -1.180133 1.825236 21 1 0 -1.876025 -1.148502 2.124818 22 1 0 -0.154371 1.180118 1.825225 23 1 0 -1.875993 1.148513 2.124840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449200 0.000000 3 C 2.350774 1.488554 0.000000 4 O 2.346850 2.346850 1.400411 0.000000 5 C 1.488555 2.350773 2.284253 1.400409 0.000000 6 O 3.528804 2.440030 1.201301 2.270627 3.418551 7 O 2.440029 3.528803 3.418552 2.270627 1.201301 8 C 3.043281 2.696786 3.877083 4.562891 4.262245 9 C 2.696774 3.043283 4.262246 4.562886 3.877072 10 C 2.086878 2.871931 3.750998 3.632002 2.816717 11 C 2.871936 2.086897 2.816736 3.632014 3.751004 12 C 3.214526 2.842065 3.013387 3.331075 3.554744 13 C 2.842063 3.214535 3.554756 3.331080 3.013384 14 H 1.084197 2.234209 3.294194 3.275086 2.199216 15 H 2.234211 1.084197 2.199217 3.275089 3.294198 16 H 3.671512 2.539406 3.013449 4.100879 4.490425 17 H 3.832849 3.328937 4.578786 5.434912 5.162724 18 H 3.328923 3.832848 5.162722 5.434905 4.578773 19 H 2.539389 3.671506 4.490418 4.100864 3.013427 20 H 2.936625 3.470487 3.446314 2.814188 2.546686 21 H 3.851530 4.261826 4.623706 4.366045 4.016421 22 H 3.470462 2.936609 2.546671 2.814165 3.446285 23 H 4.261822 3.851536 4.016420 4.366033 4.623693 6 7 8 9 10 6 O 0.000000 7 O 4.484341 0.000000 8 C 4.564647 5.195228 0.000000 9 C 5.195235 4.564629 1.372445 0.000000 10 C 4.807764 3.326932 2.394457 1.430631 0.000000 11 C 3.326958 4.807764 1.430630 2.394457 2.686243 12 C 3.534388 4.412741 2.516271 2.909987 2.550223 13 C 4.412758 3.534377 2.909982 2.516268 1.523853 14 H 4.437868 2.808196 3.429874 2.854806 2.485183 15 H 2.808198 4.437871 2.854815 3.429872 3.640039 16 H 3.132361 5.618664 2.166200 3.369192 3.770708 17 H 5.137969 6.129108 1.087596 2.144917 3.389422 18 H 6.129113 5.137948 2.144917 1.087596 2.190576 19 H 5.618661 3.132329 3.369192 2.166200 1.088456 20 H 4.316708 2.837195 3.864938 3.420295 2.159559 21 H 5.412874 4.358724 3.412405 2.914105 2.130508 22 H 2.837193 4.316678 3.420294 3.864933 3.317207 23 H 4.358729 5.412854 2.914123 3.412429 3.272531 11 12 13 14 15 11 C 0.000000 12 C 1.523852 0.000000 13 C 2.550222 1.556638 0.000000 14 H 3.640046 4.151766 3.624645 0.000000 15 H 2.485197 3.624646 4.151771 2.633321 0.000000 16 H 1.088456 2.214024 3.529111 4.433094 2.622136 17 H 2.190575 3.472432 3.991774 4.044608 3.130671 18 H 3.389422 3.991779 3.472429 3.130658 4.044603 19 H 3.770709 3.529111 2.214024 2.622121 4.433087 20 H 3.317218 2.206870 1.093719 3.771035 4.520624 21 H 3.272516 2.186180 1.097162 4.515567 5.141900 22 H 2.159558 1.093719 2.206870 4.520603 3.771020 23 H 2.130509 1.097162 2.186180 5.141903 4.515573 16 17 18 19 20 16 H 0.000000 17 H 2.492526 0.000000 18 H 4.277325 2.490305 0.000000 19 H 4.851947 4.277326 2.492527 0.000000 20 H 4.211639 4.951453 4.317304 2.507196 0.000000 21 H 4.205871 4.425616 3.723690 2.558207 1.747785 22 H 2.507200 4.317305 4.951448 4.211626 2.360250 23 H 2.558204 3.723707 4.425643 4.205885 2.911399 21 22 23 21 H 0.000000 22 H 2.911412 0.000000 23 H 2.297015 1.747784 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): 1.2115341 0.8730089 0.6672691 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 818.2512936291 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000132 0.000000 0.000077 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.688410097 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.11D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.08D-02 6.99D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.92D-04 4.91D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.73D-06 4.86D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-08 2.06D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-11 4.70D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-14 1.11D-08. 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 -0.017133390 -0.006175441 0.013646766 2 6 -0.017133403 0.006175271 0.013646736 3 6 -0.001935836 0.000789235 0.001219182 4 8 -0.000178075 0.000000019 -0.002967056 5 6 -0.001935691 -0.000789274 0.001219220 6 8 0.001008117 -0.000232137 -0.000669437 7 8 0.001008374 0.000232049 -0.000669351 8 6 -0.001064103 -0.002900194 -0.002058463 9 6 -0.001064274 0.002900370 -0.002058408 10 6 0.019473056 0.005235915 -0.010184811 11 6 0.019473162 -0.005235814 -0.010184742 12 6 0.000331378 -0.000197731 -0.001080813 13 6 0.000331775 0.000197761 -0.001081121 14 1 0.000520314 0.000610924 0.000135319 15 1 0.000520289 -0.000610955 0.000135298 16 1 0.000622182 -0.000324709 -0.000292295 17 1 -0.001116653 0.000117839 0.001089738 18 1 -0.001116691 -0.000117827 0.001089753 19 1 0.000622125 0.000324716 -0.000292280 20 1 -0.000176475 0.000070719 0.000471963 21 1 -0.000439775 -0.000160558 -0.000793626 22 1 -0.000176534 -0.000070697 0.000472052 23 1 -0.000439871 0.000160520 -0.000793626 ------------------------------------------------------------------- Cartesian Forces: Max 0.019473162 RMS 0.005542866 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 = 0.000001329 at pt 18 Maximum DWI gradient std dev = 0.005196208 at pt 16 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.39460 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255653 -0.730065 -1.031980 2 6 0 0.255663 0.730071 -1.031980 3 6 0 1.409328 1.142816 -0.181972 4 8 0 1.968923 -0.000009 0.402575 5 6 0 1.409313 -1.142825 -0.181972 6 8 0 1.815893 2.242004 0.080500 7 8 0 1.815859 -2.242021 0.080500 8 6 0 -2.404628 0.683595 -0.705394 9 6 0 -2.404627 -0.683575 -0.705401 10 6 0 -1.370322 -1.338386 0.050911 11 6 0 -1.370324 1.338399 0.050924 12 6 0 -1.097756 0.778128 1.444430 13 6 0 -1.097768 -0.778126 1.444426 14 1 0 0.098353 -1.310983 -1.934883 15 1 0 0.098363 1.310994 -1.934878 16 1 0 -1.303502 2.422753 -0.021272 17 1 0 -3.007215 1.246951 -1.414105 18 1 0 -3.007214 -1.246925 -1.414118 19 1 0 -1.303505 -2.422740 -0.021290 20 1 0 -0.156226 -1.179379 1.830281 21 1 0 -1.880896 -1.150322 2.116364 22 1 0 -0.156201 1.179365 1.830271 23 1 0 -1.880865 1.150332 2.116385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460136 0.000000 3 C 2.358212 1.491246 0.000000 4 O 2.350792 2.350792 1.400318 0.000000 5 C 1.491247 2.358211 2.285641 1.400317 0.000000 6 O 3.536263 2.440875 1.201000 2.270193 3.419250 7 O 2.440874 3.536262 3.419251 2.270193 1.201000 8 C 3.030212 2.680665 3.876998 4.563207 4.260977 9 C 2.680653 3.030213 4.260978 4.563202 3.876987 10 C 2.046094 2.845170 3.733236 3.614620 2.796220 11 C 2.845175 2.046113 2.796240 3.614632 3.733242 12 C 3.199839 2.822527 3.010590 3.330988 3.552554 13 C 2.822524 3.199847 3.552565 3.330993 3.010586 14 H 1.085100 2.237382 3.288233 3.268240 2.195356 15 H 2.237384 1.085099 2.195357 3.268243 3.288236 16 H 3.659612 2.513504 3.003916 4.093677 4.483140 17 H 3.834178 3.325592 4.586377 5.442168 5.170581 18 H 3.325579 3.834177 5.170579 5.442161 4.586364 19 H 2.513487 3.659606 4.483132 4.093663 3.003895 20 H 2.926443 3.465283 3.448581 2.818779 2.549786 21 H 3.827992 4.244152 4.622381 4.368226 4.013462 22 H 3.465260 2.926428 2.549773 2.818757 3.448554 23 H 4.244149 3.827999 4.013461 4.368215 4.622368 6 7 8 9 10 6 O 0.000000 7 O 4.484025 0.000000 8 C 4.567172 5.195129 0.000000 9 C 5.195136 4.567154 1.367170 0.000000 10 C 4.792915 3.311976 2.393782 1.438948 0.000000 11 C 3.312001 4.792916 1.438948 2.393782 2.676784 12 C 3.534485 4.412568 2.517657 2.909685 2.548689 13 C 4.412584 3.534474 2.909680 2.517653 1.526453 14 H 4.431188 2.806854 3.428541 2.858351 2.470047 15 H 2.806856 4.431191 2.858360 3.428539 3.622100 16 H 3.126284 5.612565 2.169141 3.365975 3.762425 17 H 5.146488 6.137493 1.087545 2.142967 3.392589 18 H 6.137497 5.146468 2.142967 1.087545 2.198657 19 H 5.612561 3.126253 3.365974 2.169141 1.088808 20 H 4.319358 2.842545 3.867251 3.425028 2.159970 21 H 5.414690 4.359191 3.405857 2.907663 2.135918 22 H 2.842544 4.319328 3.425027 3.867247 3.313499 23 H 4.359196 5.414670 2.907681 3.405880 3.274226 11 12 13 14 15 11 C 0.000000 12 C 1.526452 0.000000 13 C 2.548688 1.556254 0.000000 14 H 3.622107 4.149074 3.624137 0.000000 15 H 2.470061 3.624137 4.149078 2.621976 0.000000 16 H 1.088807 2.212557 3.526503 4.423560 2.619757 17 H 2.198656 3.469446 3.989753 4.056943 3.149591 18 H 3.392589 3.989758 3.469443 3.149578 4.056938 19 H 3.762425 3.526503 2.212556 2.619742 4.423553 20 H 3.313510 2.206172 1.093796 3.776054 4.521416 21 H 3.274211 2.187172 1.096959 4.511744 5.136935 22 H 2.159968 1.093796 2.206172 4.521395 3.776040 23 H 2.135919 1.096959 2.187172 5.136939 4.511750 16 17 18 19 20 16 H 0.000000 17 H 2.495021 0.000000 18 H 4.278924 2.493877 0.000000 19 H 4.845493 4.278925 2.495022 0.000000 20 H 4.209495 4.953914 4.319586 2.508089 0.000000 21 H 4.203539 4.413584 3.707051 2.553819 1.748478 22 H 2.508092 4.319587 4.953910 4.209483 2.358744 23 H 2.553816 3.707069 4.413611 4.203551 2.912695 21 22 23 21 H 0.000000 22 H 2.912707 0.000000 23 H 2.300655 1.748477 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): 1.2146312 0.8759775 0.6684850 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 819.0695120604 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.04D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000151 0.000000 0.000100 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.692576939 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.10D-01 1.03D-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= 7.89D-02 6.47D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.78D-04 4.55D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.57D-06 4.45D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-08 2.06D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-11 4.61D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-14 1.09D-08. 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 -0.020444771 -0.007236368 0.016391073 2 6 -0.020444808 0.007236223 0.016391062 3 6 -0.002362639 0.000913852 0.001601367 4 8 -0.000067865 0.000000019 -0.003711811 5 6 -0.002362500 -0.000913896 0.001601393 6 8 0.001189478 -0.000313205 -0.000830162 7 8 0.001189758 0.000313114 -0.000830058 8 6 -0.001069043 -0.003162557 -0.002444867 9 6 -0.001069207 0.003162737 -0.002444804 10 6 0.023126092 0.006209663 -0.012245081 11 6 0.023126232 -0.006209571 -0.012245035 12 6 0.000420631 -0.000245402 -0.001427923 13 6 0.000421031 0.000245423 -0.001428243 14 1 0.000511599 0.000728671 0.000206447 15 1 0.000511575 -0.000728702 0.000206424 16 1 0.000737702 -0.000389750 -0.000347313 17 1 -0.001346789 0.000171380 0.001358580 18 1 -0.001346826 -0.000171371 0.001358595 19 1 0.000737641 0.000389757 -0.000347297 20 1 -0.000211502 0.000086220 0.000557852 21 1 -0.000517067 -0.000201290 -0.000964072 22 1 -0.000211558 -0.000086201 0.000557941 23 1 -0.000517164 0.000201255 -0.000964068 ------------------------------------------------------------------- Cartesian Forces: Max 0.023126232 RMS 0.006608638 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 = 0.000002085 at pt 27 Maximum DWI gradient std dev = 0.004123528 at pt 24 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.67352 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240172 -0.735436 -1.019427 2 6 0 0.240183 0.735442 -1.019427 3 6 0 1.407501 1.143491 -0.180708 4 8 0 1.968927 -0.000009 0.400417 5 6 0 1.407486 -1.143501 -0.180707 6 8 0 1.816567 2.241819 0.080018 7 8 0 1.816534 -2.241835 0.080018 8 6 0 -2.405338 0.681212 -0.707208 9 6 0 -2.405337 -0.681193 -0.707216 10 6 0 -1.352831 -1.333686 0.041608 11 6 0 -1.352833 1.333699 0.041621 12 6 0 -1.097418 0.777932 1.443278 13 6 0 -1.097430 -0.777931 1.443274 14 1 0 0.102364 -1.305027 -1.933777 15 1 0 0.102374 1.305037 -1.933773 16 1 0 -1.296811 2.419447 -0.024441 17 1 0 -3.019773 1.248957 -1.402034 18 1 0 -3.019772 -1.248931 -1.402047 19 1 0 -1.296814 -2.419434 -0.024459 20 1 0 -0.158087 -1.178617 1.835287 21 1 0 -1.885669 -1.152211 2.107682 22 1 0 -0.158063 1.178602 1.835278 23 1 0 -1.885639 1.152220 2.107703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470878 0.000000 3 C 2.365687 1.494184 0.000000 4 O 2.354868 2.354867 1.400178 0.000000 5 C 1.494185 2.365687 2.286992 1.400176 0.000000 6 O 3.543705 2.441913 1.200681 2.269727 3.419900 7 O 2.441912 3.543704 3.419901 2.269727 1.200681 8 C 3.017133 2.664432 3.876680 4.563451 4.259625 9 C 2.664421 3.017135 4.259627 4.563447 3.876669 10 C 2.005332 2.818648 3.715544 3.597432 2.775779 11 C 2.818654 2.005351 2.775798 3.597444 3.715550 12 C 3.185019 2.802837 3.007588 3.330949 3.550180 13 C 2.802834 3.185027 3.550191 3.330954 3.007584 14 H 1.086030 2.240210 3.282054 3.261225 2.191504 15 H 2.240212 1.086029 2.191505 3.261228 3.282057 16 H 3.647684 2.487613 2.994292 4.086480 4.475739 17 H 3.835550 3.322258 4.593856 5.449392 5.178428 18 H 3.322244 3.835549 5.178427 5.449385 4.593844 19 H 2.487596 3.647679 4.475732 4.086466 2.994271 20 H 2.916232 3.460004 3.450723 2.823501 2.552741 21 H 3.804170 4.226261 4.620817 4.370382 4.010196 22 H 3.459981 2.916218 2.552728 2.823479 3.450696 23 H 4.226259 3.804177 4.010197 4.370371 4.620805 6 7 8 9 10 6 O 0.000000 7 O 4.483654 0.000000 8 C 4.569430 5.195010 0.000000 9 C 5.195017 4.569413 1.362405 0.000000 10 C 4.778158 3.297132 2.393389 1.447154 0.000000 11 C 3.297158 4.778159 1.447153 2.393389 2.667386 12 C 3.534508 4.412322 2.518849 2.909351 2.547321 13 C 4.412338 3.534496 2.909346 2.518846 1.529300 14 H 4.424248 2.805594 3.426103 2.860452 2.453683 15 H 2.805596 4.424252 2.860460 3.426101 3.603139 16 H 3.120190 5.606369 2.171742 3.362883 3.754133 17 H 5.154846 6.145890 1.087496 2.141444 3.396004 18 H 6.145895 5.154826 2.141444 1.087496 2.206812 19 H 5.606366 3.120159 3.362882 2.171742 1.089198 20 H 4.321991 2.847899 3.869545 3.429560 2.160727 21 H 5.416402 4.359473 3.399280 2.900959 2.141380 22 H 2.847899 4.321962 3.429559 3.869542 3.310032 23 H 4.359480 5.416383 2.900976 3.399302 3.276029 11 12 13 14 15 11 C 0.000000 12 C 1.529299 0.000000 13 C 2.547320 1.555863 0.000000 14 H 3.603147 4.145201 3.622403 0.000000 15 H 2.453697 3.622404 4.145205 2.610064 0.000000 16 H 1.089197 2.211002 3.523800 4.413044 2.616328 17 H 2.206810 3.465994 3.987412 4.068577 3.167600 18 H 3.396004 3.987417 3.465991 3.167588 4.068572 19 H 3.754133 3.523799 2.211002 2.616314 4.413037 20 H 3.310043 2.205469 1.093887 3.780166 4.521304 21 H 3.276014 2.188201 1.096743 4.506553 5.130666 22 H 2.160725 1.093887 2.205470 4.521283 3.780153 23 H 2.141381 1.096743 2.188201 5.130671 4.506559 16 17 18 19 20 16 H 0.000000 17 H 2.497280 0.000000 18 H 4.280583 2.497888 0.000000 19 H 4.838881 4.280583 2.497280 0.000000 20 H 4.207296 4.956068 4.321402 2.508980 0.000000 21 H 4.201124 4.401125 3.689681 2.549241 1.749125 22 H 2.508984 4.321403 4.956064 4.207284 2.357219 23 H 2.549240 3.689698 4.401151 4.201136 2.914009 21 22 23 21 H 0.000000 22 H 2.914021 0.000000 23 H 2.304431 1.749124 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): 1.2177853 0.8789691 0.6696875 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 819.9143867897 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= -0.000170 0.000000 0.000121 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.697431565 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.09D-01 1.02D-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= 7.71D-02 6.24D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.60D-04 3.98D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.36D-06 3.95D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-08 2.03D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.84D-12 4.56D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.47D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.49D-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 -0.023336855 -0.008033068 0.018864143 2 6 -0.023336952 0.008032959 0.018864169 3 6 -0.002817802 0.001008034 0.002035057 4 8 0.000094113 0.000000022 -0.004467195 5 6 -0.002817668 -0.001008081 0.002035067 6 8 0.001347532 -0.000409015 -0.001006513 7 8 0.001347832 0.000408920 -0.001006394 8 6 -0.000934943 -0.003240628 -0.002752868 9 6 -0.000935101 0.003240808 -0.002752804 10 6 0.026227636 0.007039432 -0.014101950 11 6 0.026227851 -0.007039364 -0.014101946 12 6 0.000537036 -0.000286488 -0.001832620 13 6 0.000537436 0.000286504 -0.001832949 14 1 0.000447945 0.000841297 0.000309040 15 1 0.000447922 -0.000841328 0.000309017 16 1 0.000852963 -0.000451563 -0.000407478 17 1 -0.001542244 0.000227114 0.001624444 18 1 -0.001542280 -0.000227107 0.001624458 19 1 0.000852899 0.000451570 -0.000407461 20 1 -0.000245315 0.000098501 0.000634365 21 1 -0.000583269 -0.000239042 -0.001132022 22 1 -0.000245369 -0.000098484 0.000634453 23 1 -0.000583367 0.000239008 -0.001132015 ------------------------------------------------------------------- Cartesian Forces: Max 0.026227851 RMS 0.007536176 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 = 0.000002688 at pt 28 Maximum DWI gradient std dev = 0.003421792 at pt 24 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.95244 # 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 0.224685 -0.740649 -1.006776 2 6 0 0.224696 0.740655 -1.006776 3 6 0 1.405577 1.144146 -0.179290 4 8 0 1.969018 -0.000009 0.398133 5 6 0 1.405563 -1.144155 -0.179290 6 8 0 1.817236 2.241603 0.079500 7 8 0 1.817203 -2.241620 0.079500 8 6 0 -2.405840 0.679094 -0.708993 9 6 0 -2.405840 -0.679074 -0.709001 10 6 0 -1.335464 -1.329021 0.032215 11 6 0 -1.335466 1.329034 0.032228 12 6 0 -1.097035 0.777735 1.441979 13 6 0 -1.097047 -0.777733 1.441974 14 1 0 0.105308 -1.298815 -1.931822 15 1 0 0.105317 1.298826 -1.931818 16 1 0 -1.289984 2.416047 -0.027740 17 1 0 -3.032307 1.251172 -1.389299 18 1 0 -3.032306 -1.251145 -1.389313 19 1 0 -1.289988 -2.416034 -0.027757 20 1 0 -0.159997 -1.177860 1.840286 21 1 0 -1.890377 -1.154158 2.098693 22 1 0 -0.159973 1.177846 1.840277 23 1 0 -1.890347 1.154168 2.098714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481304 0.000000 3 C 2.373119 1.497337 0.000000 4 O 2.359028 2.359028 1.399990 0.000000 5 C 1.497338 2.373118 2.288301 1.399989 0.000000 6 O 3.551063 2.443159 1.200354 2.269227 3.420498 7 O 2.443158 3.551062 3.420499 2.269227 1.200354 8 C 3.003999 2.648053 3.876050 4.563583 4.258123 9 C 2.648042 3.004001 4.258125 4.563579 3.876040 10 C 1.964625 2.792339 3.697918 3.580471 2.755384 11 C 2.792345 1.964643 2.755402 3.580482 3.697924 12 C 3.169990 2.782939 3.004304 3.330943 3.547558 13 C 2.782935 3.169997 3.547569 3.330948 3.004300 14 H 1.086972 2.242632 3.275687 3.254074 2.187681 15 H 2.242634 1.086972 2.187682 3.254078 3.275690 16 H 3.635584 2.461647 2.984418 4.079190 4.468107 17 H 3.836883 3.318888 4.601130 5.456520 5.186174 18 H 3.318875 3.836882 5.186172 5.456514 4.601117 19 H 2.461631 3.635578 4.468100 4.079176 2.984398 20 H 2.906010 3.454627 3.452741 2.828399 2.555543 21 H 3.780001 4.208061 4.618952 4.372515 4.006559 22 H 3.454606 2.905997 2.555531 2.828378 3.452715 23 H 4.208059 3.780009 4.006560 4.372505 4.618940 6 7 8 9 10 6 O 0.000000 7 O 4.483223 0.000000 8 C 4.571382 5.194842 0.000000 9 C 5.194850 4.571365 1.358168 0.000000 10 C 4.763519 3.282436 2.393245 1.455175 0.000000 11 C 3.282461 4.763520 1.455175 2.393245 2.658055 12 C 3.534436 4.411988 2.519798 2.908947 2.546115 13 C 4.412004 3.534424 2.908942 2.519794 1.532378 14 H 4.417089 2.804440 3.422469 2.860985 2.436016 15 H 2.804442 4.417093 2.860993 3.422467 3.583135 16 H 3.113960 5.599998 2.173994 3.359915 3.745824 17 H 5.162983 6.154243 1.087451 2.140354 3.399613 18 H 6.154248 5.162964 2.140354 1.087451 2.214967 19 H 5.599994 3.113930 3.359914 2.173993 1.089616 20 H 4.324645 2.853291 3.871810 3.433869 2.161872 21 H 5.418000 4.359571 3.392583 2.893881 2.146820 22 H 2.853292 4.324616 3.433869 3.871807 3.306849 23 H 4.359578 5.417982 2.893899 3.392605 3.277886 11 12 13 14 15 11 C 0.000000 12 C 1.532376 0.000000 13 C 2.546114 1.555468 0.000000 14 H 3.583142 4.140074 3.619348 0.000000 15 H 2.436030 3.619349 4.140078 2.597640 0.000000 16 H 1.089615 2.209382 3.521011 4.401428 2.611621 17 H 2.214965 3.462016 3.984695 4.079386 3.184538 18 H 3.399613 3.984700 3.462012 3.184527 4.079380 19 H 3.745825 3.521010 2.209381 2.611607 4.401421 20 H 3.306859 2.204777 1.093991 3.783360 4.520302 21 H 3.277872 2.189263 1.096516 4.499858 5.122981 22 H 2.161871 1.093991 2.204777 4.520282 3.783347 23 H 2.146820 1.096516 2.189263 5.122985 4.499865 16 17 18 19 20 16 H 0.000000 17 H 2.499294 0.000000 18 H 4.282273 2.502317 0.000000 19 H 4.832081 4.282274 2.499294 0.000000 20 H 4.205064 4.957880 4.322711 2.509888 0.000000 21 H 4.198637 4.388132 3.671456 2.544521 1.749728 22 H 2.509891 4.322713 4.957877 4.205052 2.355706 23 H 2.544520 3.671474 4.388158 4.198649 2.915348 21 22 23 21 H 0.000000 22 H 2.915359 0.000000 23 H 2.308326 1.749727 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): 1.2210177 0.8820019 0.6708846 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 820.7946243741 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.10D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000188 0.000000 0.000141 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.702868882 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.08D-01 9.94D-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= 7.52D-02 6.55D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.38D-04 3.47D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.10D-06 3.41D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-08 1.97D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.17D-12 4.51D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.71D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025685748 -0.008519211 0.020981224 2 6 -0.025685945 0.008519153 0.020981310 3 6 -0.003301782 0.001068887 0.002506858 4 8 0.000298854 0.000000027 -0.005215350 5 6 -0.003301652 -0.001068935 0.002506848 6 8 0.001478504 -0.000515132 -0.001195818 7 8 0.001478822 0.000515034 -0.001195685 8 6 -0.000658521 -0.003153973 -0.002969916 9 6 -0.000658676 0.003154150 -0.002969853 10 6 0.028647881 0.007688693 -0.015674358 11 6 0.028648212 -0.007688665 -0.015674420 12 6 0.000677146 -0.000317193 -0.002287551 13 6 0.000677541 0.000317203 -0.002287878 14 1 0.000335178 0.000942575 0.000435643 15 1 0.000335156 -0.000942605 0.000435621 16 1 0.000966715 -0.000507170 -0.000473020 17 1 -0.001693868 0.000281040 0.001877755 18 1 -0.001693902 -0.000281036 0.001877767 19 1 0.000966649 0.000507175 -0.000473002 20 1 -0.000277739 0.000106339 0.000699776 21 1 -0.000637469 -0.000271399 -0.001292909 22 1 -0.000277790 -0.000106325 0.000699862 23 1 -0.000637567 0.000271369 -0.001292903 ------------------------------------------------------------------- Cartesian Forces: Max 0.028648212 RMS 0.008289552 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 = 0.000003167 at pt 28 Maximum DWI gradient std dev = 0.002938268 at pt 24 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 2.23136 # 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 0.209209 -0.745654 -0.994002 2 6 0 0.209219 0.745659 -0.994002 3 6 0 1.403517 1.144776 -0.177700 4 8 0 1.969198 -0.000009 0.395705 5 6 0 1.403502 -1.144786 -0.177699 6 8 0 1.817903 2.241356 0.078937 7 8 0 1.817871 -2.241372 0.078938 8 6 0 -2.406103 0.677235 -0.710738 9 6 0 -2.406102 -0.677216 -0.710745 10 6 0 -1.318254 -1.324398 0.022732 11 6 0 -1.318255 1.324411 0.022745 12 6 0 -1.096597 0.777539 1.440505 13 6 0 -1.096609 -0.777538 1.440500 14 1 0 0.107123 -1.292371 -1.929004 15 1 0 0.107133 1.292381 -1.929000 16 1 0 -1.282920 2.412549 -0.031247 17 1 0 -3.044768 1.253580 -1.375865 18 1 0 -3.044767 -1.253554 -1.375878 19 1 0 -1.282924 -2.412536 -0.031265 20 1 0 -0.161977 -1.177127 1.845305 21 1 0 -1.895047 -1.156152 2.089325 22 1 0 -0.161953 1.177113 1.845297 23 1 0 -1.895019 1.156161 2.089347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491313 0.000000 3 C 2.380430 1.500663 0.000000 4 O 2.363225 2.363224 1.399758 0.000000 5 C 1.500664 2.380429 2.289562 1.399756 0.000000 6 O 3.558276 2.444621 1.200028 2.268689 3.421045 7 O 2.444620 3.558274 3.421046 2.268689 1.200028 8 C 2.990770 2.631507 3.875038 4.563565 4.256404 9 C 2.631496 2.990772 4.256405 4.563561 3.875028 10 C 1.924015 2.766235 3.680357 3.563769 2.735030 11 C 2.766241 1.924034 2.735048 3.563781 3.680363 12 C 3.154690 2.762787 3.000669 3.330959 3.544631 13 C 2.762784 3.154697 3.544642 3.330963 3.000665 14 H 1.087911 2.244598 3.269157 3.246812 2.183906 15 H 2.244600 1.087910 2.183907 3.246816 3.269160 16 H 3.623201 2.435548 2.974161 4.071731 4.460150 17 H 3.838114 3.315454 4.608109 5.463497 5.193733 18 H 3.315441 3.838113 5.193731 5.463490 4.608097 19 H 2.435533 3.623196 4.460143 4.071718 2.974142 20 H 2.895792 3.449139 3.454642 2.833523 2.558186 21 H 3.755437 4.189478 4.616730 4.374632 4.002494 22 H 3.449118 2.895780 2.558175 2.833503 3.454617 23 H 4.189476 3.755445 4.002495 4.374623 4.616719 6 7 8 9 10 6 O 0.000000 7 O 4.482728 0.000000 8 C 4.572995 5.194594 0.000000 9 C 5.194601 4.572978 1.354451 0.000000 10 C 4.749025 3.267917 2.393309 1.462959 0.000000 11 C 3.267941 4.749027 1.462958 2.393309 2.648809 12 C 3.534252 4.411555 2.520458 2.908434 2.545064 13 C 4.411570 3.534240 2.908429 2.520454 1.535658 14 H 4.409742 2.803407 3.417576 2.859873 2.417023 15 H 2.803409 4.409745 2.859881 3.417574 3.562095 16 H 3.107499 5.593391 2.175905 3.357068 3.737504 17 H 5.170853 6.162499 1.087410 2.139685 3.403365 18 H 6.162503 5.170834 2.139685 1.087410 2.223056 19 H 5.593388 3.107470 3.357067 2.175904 1.090050 20 H 4.327356 2.858753 3.874031 3.437936 2.163431 21 H 5.419476 4.359486 3.385681 2.886338 2.152162 22 H 2.858754 4.327328 3.437935 3.874028 3.303987 23 H 4.359494 5.419458 2.886355 3.385704 3.279745 11 12 13 14 15 11 C 0.000000 12 C 1.535657 0.000000 13 C 2.545062 1.555077 0.000000 14 H 3.562103 4.133649 3.614910 0.000000 15 H 2.417037 3.614912 4.133653 2.584752 0.000000 16 H 1.090050 2.207720 3.518154 4.388637 2.605472 17 H 2.223055 3.457444 3.981541 4.089284 3.200303 18 H 3.403365 3.981547 3.457441 3.200292 4.089279 19 H 3.737504 3.518153 2.207719 2.605458 4.388630 20 H 3.303997 2.204110 1.094109 3.785644 4.518437 21 H 3.279731 2.190354 1.096279 4.491571 5.113803 22 H 2.163429 1.094109 2.204110 4.518418 3.785633 23 H 2.152163 1.096279 2.190354 5.113807 4.491578 16 17 18 19 20 16 H 0.000000 17 H 2.501062 0.000000 18 H 4.283976 2.507134 0.000000 19 H 4.825085 4.283976 2.501063 0.000000 20 H 4.202825 4.959310 4.323464 2.510831 0.000000 21 H 4.196088 4.374495 3.652256 2.539705 1.750291 22 H 2.510834 4.323465 4.959307 4.202813 2.354240 23 H 2.539704 3.652274 4.374520 4.196100 2.916715 21 22 23 21 H 0.000000 22 H 2.916726 0.000000 23 H 2.312313 1.750290 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): 1.2243471 0.8850918 0.6720831 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 821.7180663231 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.11D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000205 0.000000 0.000160 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708762572 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-01 9.60D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.32D-02 6.79D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.13D-04 3.51D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.80D-06 2.90D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.81D-09 1.87D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.53D-12 4.45D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.13D-15 1.05D-08. 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 -0.027387083 -0.008676404 0.022667680 2 6 -0.027387415 0.008676408 0.022667850 3 6 -0.003806574 0.001096435 0.003000094 4 8 0.000533558 0.000000034 -0.005939329 5 6 -0.003806443 -0.001096482 0.003000059 6 8 0.001578195 -0.000626758 -0.001393824 7 8 0.001578528 0.000626658 -0.001393679 8 6 -0.000253206 -0.002935499 -0.003093372 9 6 -0.000253365 0.002935670 -0.003093312 10 6 0.030294905 0.008126613 -0.016886000 11 6 0.030295396 -0.008126643 -0.016886154 12 6 0.000830931 -0.000334682 -0.002778348 13 6 0.000831316 0.000334687 -0.002778666 14 1 0.000184077 0.001027469 0.000575721 15 1 0.000184054 -0.001027496 0.000575703 16 1 0.001075676 -0.000552885 -0.000542339 17 1 -0.001796168 0.000329364 0.002109870 18 1 -0.001796201 -0.000329362 0.002109880 19 1 0.001075607 0.000552887 -0.000542320 20 1 -0.000308674 0.000108922 0.000751512 21 1 -0.000679146 -0.000296109 -0.001441315 22 1 -0.000308722 -0.000108910 0.000751599 23 1 -0.000679245 0.000296082 -0.001441312 ------------------------------------------------------------------- Cartesian Forces: Max 0.030295396 RMS 0.008840752 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 = 0.000003570 at pt 19 Maximum DWI gradient std dev = 0.002604900 at pt 25 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 2.51029 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193768 -0.750407 -0.981080 2 6 0 0.193778 0.750412 -0.981080 3 6 0 1.401280 1.145382 -0.175915 4 8 0 1.969470 -0.000009 0.393107 5 6 0 1.401265 -1.145391 -0.175915 6 8 0 1.818571 2.241074 0.078319 7 8 0 1.818538 -2.241090 0.078320 8 6 0 -2.406094 0.675625 -0.712435 9 6 0 -2.406094 -0.675605 -0.712442 10 6 0 -1.301230 -1.319829 0.013172 11 6 0 -1.301231 1.319842 0.013185 12 6 0 -1.096096 0.777348 1.438828 13 6 0 -1.096107 -0.777346 1.438823 14 1 0 0.107780 -1.285708 -1.925327 15 1 0 0.107789 1.285718 -1.925323 16 1 0 -1.275530 2.408961 -0.035035 17 1 0 -3.057121 1.256169 -1.361677 18 1 0 -3.057121 -1.256143 -1.361690 19 1 0 -1.275535 -2.408947 -0.035052 20 1 0 -0.164051 -1.176434 1.850361 21 1 0 -1.899711 -1.158176 2.079514 22 1 0 -0.164027 1.176420 1.850354 23 1 0 -1.899684 1.158185 2.079535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500819 0.000000 3 C 2.387549 1.504112 0.000000 4 O 2.367405 2.367405 1.399481 0.000000 5 C 1.504113 2.387548 2.290773 1.399479 0.000000 6 O 3.565286 2.446293 1.199711 2.268108 3.421538 7 O 2.446292 3.565285 3.421539 2.268108 1.199711 8 C 2.977418 2.614785 3.873581 4.563362 4.254403 9 C 2.614775 2.977420 4.254404 4.563358 3.873571 10 C 1.883560 2.740344 3.662865 3.547359 2.714712 11 C 2.740349 1.883578 2.714730 3.547370 3.662871 12 C 3.139067 2.742345 2.996620 3.330993 3.541346 13 C 2.742341 3.139073 3.541357 3.330997 2.996615 14 H 1.088826 2.246059 3.262481 3.239452 2.180192 15 H 2.246061 1.088826 2.180193 3.239455 3.262485 16 H 3.610462 2.409284 2.963408 4.064046 4.451797 17 H 3.839203 3.311946 4.614720 5.470271 5.201032 18 H 3.311934 3.839202 5.201031 5.470265 4.614708 19 H 2.409269 3.610457 4.451790 4.064033 2.963389 20 H 2.885584 3.443521 3.456427 2.838922 2.560658 21 H 3.730438 4.170449 4.614096 4.376744 3.997945 22 H 3.443501 2.885572 2.560648 2.838902 3.456402 23 H 4.170447 3.730446 3.997947 4.376735 4.614085 6 7 8 9 10 6 O 0.000000 7 O 4.482164 0.000000 8 C 4.574245 5.194231 0.000000 9 C 5.194238 4.574229 1.351229 0.000000 10 C 4.734705 3.253601 2.393547 1.470465 0.000000 11 C 3.253624 4.734706 1.470464 2.393547 2.639671 12 C 3.533944 4.411014 2.520789 2.907771 2.544156 13 C 4.411029 3.533931 2.907766 2.520786 1.539105 14 H 4.402226 2.802508 3.411377 2.857075 2.396717 15 H 2.802510 4.402229 2.857083 3.411375 3.540053 16 H 3.100724 5.586508 2.177499 3.354340 3.729190 17 H 5.178416 6.170613 1.087374 2.139414 3.407217 18 H 6.170617 5.178397 2.139414 1.087374 2.231020 19 H 5.586505 3.100696 3.354340 2.177498 1.090488 20 H 4.330159 2.864312 3.876184 3.441737 2.165411 21 H 5.420821 4.359227 3.378495 2.878249 2.157332 22 H 2.864313 4.330132 3.441736 3.876182 3.301473 23 H 4.359235 5.420803 2.878266 3.378517 3.281548 11 12 13 14 15 11 C 0.000000 12 C 1.539104 0.000000 13 C 2.544154 1.554695 0.000000 14 H 3.540061 4.125901 3.609056 0.000000 15 H 2.396730 3.609057 4.125904 2.571426 0.000000 16 H 1.090488 2.206044 3.515253 4.374623 2.597775 17 H 2.231019 3.452205 3.977884 4.098224 3.214844 18 H 3.407217 3.977890 3.452201 3.214834 4.098218 19 H 3.729190 3.515253 2.206043 2.597762 4.374616 20 H 3.301483 2.203482 1.094241 3.787038 4.515738 21 H 3.281535 2.191467 1.096036 4.481633 5.103077 22 H 2.165409 1.094241 2.203482 4.515719 3.787027 23 H 2.157332 1.096036 2.191468 5.103082 4.481641 16 17 18 19 20 16 H 0.000000 17 H 2.502593 0.000000 18 H 4.285681 2.512312 0.000000 19 H 4.817908 4.285681 2.502593 0.000000 20 H 4.200614 4.960303 4.323596 2.511826 0.000000 21 H 4.193493 4.360098 3.631952 2.534840 1.750818 22 H 2.511829 4.323597 4.960300 4.200603 2.352854 23 H 2.534840 3.631969 4.360123 4.193504 2.918114 21 22 23 21 H 0.000000 22 H 2.918125 0.000000 23 H 2.316361 1.750817 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): 1.2277901 0.8882533 0.6732893 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 822.6919864681 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.11D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000221 0.000000 0.000177 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.714969149 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 9.14D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.12D-02 6.96D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.87D-04 3.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.51D-06 2.71D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.19D-09 1.74D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.06D-12 4.37D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.74D-15 1.02D-08. 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 -0.028348229 -0.008504914 0.023852807 2 6 -0.028348727 0.008504993 0.023853085 3 6 -0.004316645 0.001092800 0.003494713 4 8 0.000784250 0.000000041 -0.006621473 5 6 -0.004316507 -0.001092842 0.003494648 6 8 0.001642079 -0.000738758 -0.001594636 7 8 0.001642424 0.000738658 -0.001594479 8 6 0.000255137 -0.002623094 -0.003125969 9 6 0.000254968 0.002623258 -0.003125914 10 6 0.031099947 0.008326828 -0.017663221 11 6 0.031100638 -0.008326933 -0.017663492 12 6 0.000983499 -0.000337055 -0.003286267 13 6 0.000983866 0.000337054 -0.003286564 14 1 0.000008871 0.001092346 0.000717117 15 1 0.000008845 -0.001092368 0.000717106 16 1 0.001174798 -0.000584836 -0.000612034 17 1 -0.001846522 0.000368582 0.002312850 18 1 -0.001846554 -0.000368582 0.002312858 19 1 0.001174725 0.000584834 -0.000612013 20 1 -0.000337630 0.000105873 0.000786249 21 1 -0.000707729 -0.000311133 -0.001570854 22 1 -0.000337676 -0.000105865 0.000786338 23 1 -0.000707829 0.000311110 -0.001570858 ------------------------------------------------------------------- Cartesian Forces: Max 0.031100638 RMS 0.009166187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003954 at pt 19 Maximum DWI gradient std dev = 0.002389183 at pt 25 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 2.78921 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178397 -0.754869 -0.967989 2 6 0 0.178407 0.754875 -0.967988 3 6 0 1.398828 1.145964 -0.173911 4 8 0 1.969839 -0.000009 0.390308 5 6 0 1.398813 -1.145973 -0.173911 6 8 0 1.819239 2.240754 0.077636 7 8 0 1.819207 -2.240770 0.077636 8 6 0 -2.405789 0.674243 -0.714083 9 6 0 -2.405789 -0.674223 -0.714090 10 6 0 -1.284424 -1.315331 0.003553 11 6 0 -1.284424 1.315344 0.003566 12 6 0 -1.095529 0.777164 1.436919 13 6 0 -1.095540 -0.777163 1.436914 14 1 0 0.107272 -1.278823 -1.920806 15 1 0 0.107281 1.278833 -1.920803 16 1 0 -1.267737 2.405298 -0.039163 17 1 0 -3.069350 1.258925 -1.346654 18 1 0 -3.069351 -1.258899 -1.346667 19 1 0 -1.267743 -2.405285 -0.039180 20 1 0 -0.166246 -1.175798 1.855458 21 1 0 -1.904401 -1.160211 2.069192 22 1 0 -0.166222 1.175784 1.855452 23 1 0 -1.904374 1.160221 2.069213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509744 0.000000 3 C 2.394405 1.507626 0.000000 4 O 2.371507 2.371507 1.399161 0.000000 5 C 1.507626 2.394404 2.291937 1.399159 0.000000 6 O 3.572037 2.448162 1.199411 2.267479 3.421981 7 O 2.448160 3.572036 3.421982 2.267479 1.199411 8 C 2.963924 2.597891 3.871617 4.562939 4.252055 9 C 2.597881 2.963925 4.252056 4.562935 3.871607 10 C 1.843328 2.714686 3.645450 3.531271 2.694427 11 C 2.714691 1.843344 2.694444 3.531282 3.645455 12 C 3.123075 2.721579 2.992090 3.331047 3.537651 13 C 2.721575 3.123081 3.537661 3.331051 2.992085 14 H 1.089701 2.246965 3.255664 3.231991 2.176550 15 H 2.246966 1.089701 2.176552 3.231995 3.255668 16 H 3.597316 2.382844 2.952059 4.056088 4.442992 17 H 3.840133 3.308381 4.620899 5.476804 5.208009 18 H 3.308370 3.840132 5.208007 5.476798 4.620887 19 H 2.382830 3.597311 4.442986 4.056075 2.952040 20 H 2.875380 3.437751 3.458088 2.844644 2.562935 21 H 3.704972 4.150916 4.610995 4.378864 3.992860 22 H 3.437732 2.875369 2.562925 2.844625 3.458064 23 H 4.150915 3.704979 3.992862 4.378856 4.610984 6 7 8 9 10 6 O 0.000000 7 O 4.481524 0.000000 8 C 4.575110 5.193718 0.000000 9 C 5.193725 4.575094 1.348466 0.000000 10 C 4.720588 3.239513 2.393923 1.477664 0.000000 11 C 3.239536 4.720589 1.477664 2.393923 2.630676 12 C 3.533499 4.410358 2.520751 2.906914 2.543375 13 C 4.410373 3.533487 2.906909 2.520748 1.542668 14 H 4.394545 2.801755 3.403839 2.852574 2.375144 15 H 2.801758 4.394548 2.852582 3.403837 3.517055 16 H 3.093564 5.579320 2.178814 3.351737 3.720912 17 H 5.185644 6.178549 1.087343 2.139512 3.411132 18 H 6.178553 5.185625 2.139513 1.087343 2.238804 19 H 5.579317 3.093537 3.351736 2.178813 1.090919 20 H 4.333085 2.869989 3.878240 3.445245 2.167797 21 H 5.422025 4.358802 3.370939 2.869535 2.162243 22 H 2.869991 4.333059 3.445245 3.878238 3.299327 23 H 4.358810 5.422007 2.869552 3.370961 3.283237 11 12 13 14 15 11 C 0.000000 12 C 1.542667 0.000000 13 C 2.543374 1.554327 0.000000 14 H 3.517063 4.116811 3.601764 0.000000 15 H 2.375157 3.601766 4.116815 2.557657 0.000000 16 H 1.090919 2.204381 3.512338 4.359356 2.588468 17 H 2.238803 3.446208 3.973643 4.106184 3.228162 18 H 3.411132 3.973648 3.446204 3.228152 4.106179 19 H 3.720912 3.512337 2.204380 2.588455 4.359349 20 H 3.299336 2.202908 1.094384 3.787559 4.512226 21 H 3.283224 2.192594 1.095791 4.470009 5.090762 22 H 2.167795 1.094384 2.202908 4.512208 3.787548 23 H 2.162244 1.095791 2.192594 5.090767 4.470017 16 17 18 19 20 16 H 0.000000 17 H 2.503900 0.000000 18 H 4.287391 2.517824 0.000000 19 H 4.810583 4.287390 2.503900 0.000000 20 H 4.198467 4.960788 4.323024 2.512885 0.000000 21 H 4.190866 4.344805 3.610393 2.529975 1.751316 22 H 2.512888 4.323025 4.960786 4.198456 2.351582 23 H 2.529975 3.610410 4.344830 4.190877 2.919548 21 22 23 21 H 0.000000 22 H 2.919559 0.000000 23 H 2.320432 1.751315 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): 1.2313636 0.8915006 0.6745085 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 823.7236086801 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= -0.000237 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.721329605 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 8.59D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.92D-02 7.05D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.62D-04 3.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.24D-06 2.69D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.67D-09 1.55D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.82D-12 4.22D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-15 1.04D-08. 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 -0.028482253 -0.008016035 0.024463156 2 6 -0.028482937 0.008016197 0.024463563 3 6 -0.004807860 0.001060428 0.003968251 4 8 0.001037284 0.000000048 -0.007242383 5 6 -0.004807706 -0.001060460 0.003968151 6 8 0.001665065 -0.000845374 -0.001790888 7 8 0.001665419 0.000845278 -0.001790722 8 6 0.000832114 -0.002252269 -0.003072701 9 6 0.000831922 0.002252423 -0.003072649 10 6 0.031002863 0.008264590 -0.017931246 11 6 0.031003784 -0.008264785 -0.017931659 12 6 0.001117437 -0.000323936 -0.003789480 13 6 0.001117779 0.000323930 -0.003789746 14 1 -0.000173690 0.001134625 0.000846658 15 1 -0.000173720 -0.001134640 0.000846658 16 1 0.001257346 -0.000599136 -0.000677136 17 1 -0.001844201 0.000395398 0.002478893 18 1 -0.001844234 -0.000395398 0.002478898 19 1 0.001257267 0.000599127 -0.000677112 20 1 -0.000363553 0.000097165 0.000799931 21 1 -0.000722213 -0.000314566 -0.001674225 22 1 -0.000363599 -0.000097159 0.000800024 23 1 -0.000722314 0.000314548 -0.001674238 ------------------------------------------------------------------- Cartesian Forces: Max 0.031003784 RMS 0.009243450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004361 at pt 19 Maximum DWI gradient std dev = 0.002304398 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.06812 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163143 -0.759003 -0.954701 2 6 0 0.163153 0.759008 -0.954700 3 6 0 1.396116 1.146523 -0.171656 4 8 0 1.970310 -0.000009 0.387266 5 6 0 1.396102 -1.146532 -0.171655 6 8 0 1.819910 2.240391 0.076873 7 8 0 1.819877 -2.240408 0.076874 8 6 0 -2.405156 0.673070 -0.715683 9 6 0 -2.405156 -0.673050 -0.715690 10 6 0 -1.267871 -1.310928 -0.006091 11 6 0 -1.267871 1.310941 -0.006079 12 6 0 -1.094897 0.776991 1.434740 13 6 0 -1.094908 -0.776990 1.434734 14 1 0 0.105620 -1.271694 -1.915463 15 1 0 0.105629 1.271704 -1.915459 16 1 0 -1.259470 2.401589 -0.043689 17 1 0 -3.081465 1.261836 -1.330674 18 1 0 -3.081465 -1.261810 -1.330687 19 1 0 -1.259476 -2.401576 -0.043706 20 1 0 -0.168594 -1.175237 1.860587 21 1 0 -1.909151 -1.162234 2.058284 22 1 0 -0.168571 1.175222 1.860582 23 1 0 -1.909124 1.162243 2.058305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518011 0.000000 3 C 2.400918 1.511133 0.000000 4 O 2.375457 2.375457 1.398795 0.000000 5 C 1.511134 2.400918 2.293055 1.398793 0.000000 6 O 3.578461 2.450200 1.199131 2.266795 3.422372 7 O 2.450199 3.578460 3.422373 2.266795 1.199131 8 C 2.950275 2.580838 3.869082 4.562262 4.249292 9 C 2.580829 2.950276 4.249293 4.562258 3.869072 10 C 1.803409 2.689298 3.628127 3.515545 2.674171 11 C 2.689303 1.803425 2.674187 3.515555 3.628132 12 C 3.106665 2.700451 2.987006 3.331130 3.533486 13 C 2.700447 3.106671 3.533496 3.331133 2.987002 14 H 1.090516 2.247249 3.248695 3.224409 2.172987 15 H 2.247251 1.090516 2.172989 3.224412 3.248698 16 H 3.583729 2.356240 2.940018 4.047823 4.433689 17 H 3.840915 3.304805 4.626592 5.483065 5.214611 18 H 3.304794 3.840914 5.214610 5.483059 4.626581 19 H 2.356227 3.583724 4.433683 4.047811 2.940000 20 H 2.865161 3.431793 3.459609 2.850745 2.564977 21 H 3.679004 4.130821 4.607361 4.381013 3.987175 22 H 3.431774 2.865150 2.564968 2.850726 3.459586 23 H 4.130821 3.679012 3.987178 4.381005 4.607351 6 7 8 9 10 6 O 0.000000 7 O 4.480799 0.000000 8 C 4.575568 5.193015 0.000000 9 C 5.193022 4.575552 1.346120 0.000000 10 C 4.706712 3.225679 2.394407 1.484532 0.000000 11 C 3.225701 4.706713 1.484532 2.394407 2.621868 12 C 3.532908 4.409581 2.520297 2.905813 2.542699 13 C 4.409596 3.532895 2.905808 2.520294 1.546281 14 H 4.386677 2.801159 3.394934 2.846371 2.352386 15 H 2.801161 4.386681 2.846378 3.394931 3.493161 16 H 3.085952 5.571808 2.179897 3.349267 3.712717 17 H 5.192517 6.186280 1.087315 2.139949 3.415078 18 H 6.186285 5.192499 2.139949 1.087315 2.246350 19 H 5.571805 3.085925 3.349266 2.179897 1.091329 20 H 4.336161 2.875803 3.880157 3.448421 2.170556 21 H 5.423074 4.358221 3.362923 2.860114 2.166793 22 H 2.875805 4.336135 3.448421 3.880155 3.297555 23 H 4.358230 5.423057 2.860131 3.362945 3.284739 11 12 13 14 15 11 C 0.000000 12 C 1.546279 0.000000 13 C 2.542698 1.553981 0.000000 14 H 3.493169 4.106362 3.593024 0.000000 15 H 2.352398 3.593026 4.106365 2.543398 0.000000 16 H 1.091329 2.202760 3.509442 4.342812 2.577530 17 H 2.246350 3.439337 3.968716 4.113182 3.240315 18 H 3.415078 3.968721 3.439333 3.240305 4.113177 19 H 3.712717 3.509441 2.202759 2.577517 4.342806 20 H 3.297564 2.202403 1.094536 3.787222 4.507909 21 H 3.284726 2.193721 1.095545 4.456674 5.076812 22 H 2.170553 1.094536 2.202403 4.507892 3.787213 23 H 2.166794 1.095545 2.193721 5.076817 4.456682 16 17 18 19 20 16 H 0.000000 17 H 2.505002 0.000000 18 H 4.289117 2.523646 0.000000 19 H 4.803165 4.289117 2.505002 0.000000 20 H 4.196422 4.960675 4.321637 2.514014 0.000000 21 H 4.188222 4.328449 3.587389 2.525155 1.751796 22 H 2.514017 4.321639 4.960673 4.196412 2.350459 23 H 2.525155 3.587406 4.328473 4.188233 2.921018 21 22 23 21 H 0.000000 22 H 2.921028 0.000000 23 H 2.324477 1.751796 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): 1.2350874 0.8948491 0.6757456 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 824.8207157278 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.04D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000252 0.000000 0.000209 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.727669247 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 7.99D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.72D-02 7.06D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.39D-04 3.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.01D-06 2.60D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.30D-09 1.30D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.77D-12 4.16D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.24D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.05D-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 -0.027704572 -0.007227015 0.024418576 2 6 -0.027705441 0.007227261 0.024419121 3 6 -0.005246152 0.001001798 0.004395416 4 8 0.001280848 0.000000056 -0.007779050 5 6 -0.005245975 -0.001001817 0.004395277 6 8 0.001640883 -0.000940863 -0.001973711 7 8 0.001641242 0.000940773 -0.001973537 8 6 0.001437650 -0.001852961 -0.002938289 9 6 0.001437424 0.001853106 -0.002938237 10 6 0.029942654 0.007915009 -0.017614046 11 6 0.029943820 -0.007915304 -0.017614612 12 6 0.001214551 -0.000296581 -0.004263177 13 6 0.001214860 0.000296570 -0.004263400 14 1 -0.000344782 0.001152196 0.000950824 15 1 -0.000344817 -0.001152201 0.000950839 16 1 0.001314607 -0.000591638 -0.000731116 17 1 -0.001789426 0.000406548 0.002599449 18 1 -0.001789463 -0.000406549 0.002599453 19 1 0.001314521 0.000591620 -0.000731088 20 1 -0.000384978 0.000082973 0.000788337 21 1 -0.000721163 -0.000304559 -0.001742719 22 1 -0.000385025 -0.000082970 0.000788437 23 1 -0.000721265 0.000304548 -0.001742747 ------------------------------------------------------------------- Cartesian Forces: Max 0.029943820 RMS 0.009049577 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= -0.0000602331 Current lowest Hessian eigenvalue = 0.0002668161 Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004812 at pt 19 Maximum DWI gradient std dev = 0.002331128 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.34704 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148067 -0.762762 -0.941185 2 6 0 0.148076 0.762768 -0.941184 3 6 0 1.393092 1.147061 -0.169104 4 8 0 1.970896 -0.000009 0.383918 5 6 0 1.393077 -1.147070 -0.169104 6 8 0 1.820582 2.239980 0.076013 7 8 0 1.820549 -2.239997 0.076013 8 6 0 -2.404160 0.672084 -0.717238 9 6 0 -2.404161 -0.672064 -0.717245 10 6 0 -1.251622 -1.306653 -0.015716 11 6 0 -1.251622 1.306665 -0.015704 12 6 0 -1.094205 0.776831 1.432235 13 6 0 -1.094216 -0.776830 1.432229 14 1 0 0.102869 -1.264269 -1.909322 15 1 0 0.102878 1.264279 -1.909318 16 1 0 -1.250656 2.397874 -0.048667 17 1 0 -3.093501 1.264893 -1.313548 18 1 0 -3.093502 -1.264866 -1.313561 19 1 0 -1.250663 -2.397861 -0.048684 20 1 0 -0.171136 -1.174771 1.865728 21 1 0 -1.914003 -1.164210 2.046696 22 1 0 -0.171114 1.174757 1.865723 23 1 0 -1.913978 1.164219 2.046717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525530 0.000000 3 C 2.406994 1.514547 0.000000 4 O 2.379158 2.379159 1.398378 0.000000 5 C 1.514547 2.406993 2.294131 1.398376 0.000000 6 O 3.584474 2.452370 1.198876 2.266043 3.422711 7 O 2.452368 3.584474 3.422712 2.266043 1.198876 8 C 2.936461 2.563647 3.865899 4.561291 4.246032 9 C 2.563639 2.936462 4.246034 4.561287 3.865890 10 C 1.763928 2.664235 3.610921 3.500236 2.653946 11 C 2.664240 1.763942 2.653962 3.500245 3.610925 12 C 3.089776 2.678914 2.981275 3.331261 3.528776 13 C 2.678911 3.089780 3.528785 3.331264 2.981271 14 H 1.091256 2.246823 3.241534 3.216648 2.169500 15 H 2.246824 1.091256 2.169502 3.216652 3.241538 16 H 3.569683 2.329509 2.927190 4.039229 4.423852 17 H 3.841589 3.301305 4.631755 5.489034 5.220796 18 H 3.301295 3.841588 5.220795 5.489028 4.631744 19 H 2.329496 3.569679 4.423846 4.039218 2.927173 20 H 2.854891 3.425596 3.460962 2.857294 2.566724 21 H 3.652497 4.110091 4.603110 4.383222 3.980810 22 H 3.425579 2.854881 2.566715 2.857276 3.460938 23 H 4.110091 3.652504 3.980812 4.383215 4.603100 6 7 8 9 10 6 O 0.000000 7 O 4.479977 0.000000 8 C 4.575586 5.192075 0.000000 9 C 5.192082 4.575571 1.344149 0.000000 10 C 4.693129 3.212131 2.394969 1.491037 0.000000 11 C 3.212152 4.693129 1.491036 2.394969 2.613318 12 C 3.532156 4.408671 2.519363 2.904401 2.542095 13 C 4.408686 3.532143 2.904396 2.519359 1.549850 14 H 4.378567 2.800719 3.384631 2.838477 2.328559 15 H 2.800721 4.378571 2.838484 3.384628 3.468442 16 H 3.077820 5.563964 2.180805 3.346953 3.704673 17 H 5.199028 6.193789 1.087290 2.140694 3.419025 18 H 6.193794 5.199010 2.140694 1.087290 2.253591 19 H 5.563961 3.077794 3.346952 2.180804 1.091707 20 H 4.339418 2.881770 3.881879 3.451212 2.173631 21 H 5.423950 4.357499 3.354335 2.849883 2.170848 22 H 2.881773 4.339392 3.451212 3.881877 3.296165 23 H 4.357508 5.423933 2.849899 3.354356 3.285962 11 12 13 14 15 11 C 0.000000 12 C 1.549848 0.000000 13 C 2.542094 1.553661 0.000000 14 H 3.468449 4.094518 3.582817 0.000000 15 H 2.328571 3.582819 4.094521 2.528548 0.000000 16 H 1.091707 2.201210 3.506604 4.324969 2.564978 17 H 2.253590 3.431431 3.962962 4.119271 3.251428 18 H 3.419025 3.962968 3.431427 3.251418 4.119265 19 H 3.704674 3.506604 2.201210 2.564967 4.324963 20 H 3.296174 2.201982 1.094694 3.786039 4.502780 21 H 3.285950 2.194829 1.095301 4.441606 5.061168 22 H 2.173629 1.094694 2.201982 4.502763 3.786030 23 H 2.170849 1.095301 2.194829 5.061173 4.441614 16 17 18 19 20 16 H 0.000000 17 H 2.505923 0.000000 18 H 4.290886 2.529759 0.000000 19 H 4.795736 4.290886 2.505923 0.000000 20 H 4.194528 4.959836 4.319285 2.515214 0.000000 21 H 4.185573 4.310800 3.562679 2.520424 1.752269 22 H 2.515217 4.319287 4.959835 4.194518 2.349528 23 H 2.520424 3.562695 4.310824 4.185583 2.922521 21 22 23 21 H 0.000000 22 H 2.922530 0.000000 23 H 2.328428 1.752268 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): 1.2389869 0.8983175 0.6770056 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 825.9924245409 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.97D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000268 0.000000 0.000224 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.733796961 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 7.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.53D-02 7.01D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.20D-04 3.51D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-06 2.43D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.05D-09 1.07D-05. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.78D-12 4.14D-07. 13 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.34D-15 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025934339 -0.006160410 0.023631383 2 6 -0.025935363 0.006160729 0.023632056 3 6 -0.005585678 0.000917519 0.004746232 4 8 0.001506819 0.000000062 -0.008201766 5 6 -0.005585469 -0.000917518 0.004746050 6 8 0.001562056 -0.001017917 -0.002131788 7 8 0.001562416 0.001017839 -0.002131608 8 6 0.002026261 -0.001449095 -0.002725571 9 6 0.002025986 0.001449230 -0.002725515 10 6 0.027856030 0.007251998 -0.016639394 11 6 0.027857426 -0.007252396 -0.016640102 12 6 0.001254928 -0.000256780 -0.004676644 13 6 0.001255198 0.000256764 -0.004676814 14 1 -0.000483747 0.001142656 0.001016300 15 1 -0.000483789 -0.001142649 0.001016330 16 1 0.001335643 -0.000558206 -0.000765871 17 1 -0.001682444 0.000398295 0.002664236 18 1 -0.001682486 -0.000398293 0.002664239 19 1 0.001335546 0.000558179 -0.000765836 20 1 -0.000399998 0.000063597 0.000747830 21 1 -0.000702424 -0.000279074 -0.001765817 22 1 -0.000400047 -0.000063597 0.000747934 23 1 -0.000702527 0.000279068 -0.001765864 ------------------------------------------------------------------- Cartesian Forces: Max 0.027857426 RMS 0.008561387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005300 at pt 19 Maximum DWI gradient std dev = 0.002499476 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 3.62595 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133260 -0.766085 -0.927399 2 6 0 0.133268 0.766091 -0.927397 3 6 0 1.389687 1.147579 -0.166188 4 8 0 1.971623 -0.000009 0.380170 5 6 0 1.389673 -1.147588 -0.166187 6 8 0 1.821254 2.239511 0.075027 7 8 0 1.821221 -2.239527 0.075028 8 6 0 -2.402750 0.671266 -0.718751 9 6 0 -2.402751 -0.671246 -0.718758 10 6 0 -1.235753 -1.302560 -0.025255 11 6 0 -1.235752 1.302573 -0.025243 12 6 0 -1.093463 0.776687 1.429327 13 6 0 -1.093473 -0.776685 1.429322 14 1 0 0.099106 -1.256459 -1.902402 15 1 0 0.099114 1.256469 -1.902398 16 1 0 -1.241224 2.394217 -0.054156 17 1 0 -3.105535 1.268083 -1.294991 18 1 0 -3.105536 -1.268056 -1.295004 19 1 0 -1.241231 -2.394204 -0.054173 20 1 0 -0.173931 -1.174431 1.870850 21 1 0 -1.919014 -1.166087 2.034309 22 1 0 -0.173909 1.174417 1.870846 23 1 0 -1.918989 1.166096 2.034330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532176 0.000000 3 C 2.412501 1.517749 0.000000 4 O 2.382475 2.382476 1.397896 0.000000 5 C 1.517749 2.412501 2.295167 1.397895 0.000000 6 O 3.589957 2.454611 1.198645 2.265209 3.422994 7 O 2.454609 3.589956 3.422995 2.265210 1.198645 8 C 2.922475 2.546353 3.861966 4.559976 4.242173 9 C 2.546345 2.922475 4.242174 4.559973 3.861957 10 C 1.725070 2.639583 3.593881 3.485437 2.633769 11 C 2.639587 1.725082 2.633784 3.485446 3.593885 12 C 3.072320 2.656902 2.974771 3.331477 3.523416 13 C 2.656900 3.072324 3.523426 3.331481 2.974766 14 H 1.091908 2.245553 3.234105 3.208601 2.166069 15 H 2.245555 1.091908 2.166070 3.208604 3.234109 16 H 3.555174 2.302731 2.913477 4.030303 4.413451 17 H 3.842233 3.298024 4.636350 5.494703 5.226524 18 H 3.298015 3.842231 5.226524 5.494697 4.636339 19 H 2.302720 3.555170 4.413446 4.030292 2.913461 20 H 2.844522 3.419091 3.462102 2.864402 2.568093 21 H 3.625402 4.088628 4.598123 4.385542 3.973655 22 H 3.419075 2.844512 2.568084 2.864385 3.462080 23 H 4.088629 3.625408 3.973658 4.385534 4.598114 6 7 8 9 10 6 O 0.000000 7 O 4.479038 0.000000 8 C 4.575116 5.190832 0.000000 9 C 5.190839 4.575100 1.342512 0.000000 10 C 4.679916 3.198915 2.395581 1.497126 0.000000 11 C 3.198935 4.679916 1.497126 2.395581 2.605133 12 C 3.531225 4.407614 2.517854 2.902587 2.541520 13 C 4.407628 3.531213 2.902582 2.517850 1.553248 14 H 4.370106 2.800417 3.372897 2.828918 2.303835 15 H 2.800419 4.370110 2.828924 3.372894 3.442988 16 H 3.069102 5.555794 2.181603 3.344832 3.696894 17 H 5.205177 6.201065 1.087267 2.141715 3.422940 18 H 6.201070 5.205159 2.141716 1.087267 2.260430 19 H 5.555792 3.069077 3.344832 2.181602 1.092041 20 H 4.342895 2.887913 3.883332 3.453535 2.176947 21 H 5.424618 4.356652 3.345027 2.838705 2.174229 22 H 2.887916 4.342870 3.453535 3.883330 3.295167 23 H 4.356661 5.424602 2.838721 3.345048 3.286786 11 12 13 14 15 11 C 0.000000 12 C 1.553247 0.000000 13 C 2.541518 1.553372 0.000000 14 H 3.442995 4.081215 3.571107 0.000000 15 H 2.303845 3.571109 4.081218 2.512928 0.000000 16 H 1.092041 2.199763 3.503878 4.305802 2.550877 17 H 2.260429 3.422253 3.956179 4.124558 3.261726 18 H 3.422940 3.956184 3.422250 3.261717 4.124553 19 H 3.696894 3.503878 2.199762 2.550866 4.305796 20 H 3.295175 2.201668 1.094855 3.784007 4.496802 21 H 3.286774 2.195885 1.095062 4.424779 5.043737 22 H 2.176944 1.094855 2.201668 4.496786 3.783998 23 H 2.174231 1.095062 2.195885 5.043742 4.424786 16 17 18 19 20 16 H 0.000000 17 H 2.506693 0.000000 18 H 4.292739 2.536139 0.000000 19 H 4.788421 4.292739 2.506692 0.000000 20 H 4.192852 4.958097 4.315751 2.516483 0.000000 21 H 4.182924 4.291533 3.535896 2.515833 1.752742 22 H 2.516487 4.315754 4.958096 4.192842 2.348848 23 H 2.515834 3.535912 4.291556 4.182934 2.924042 21 22 23 21 H 0.000000 22 H 2.924051 0.000000 23 H 2.332184 1.752741 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): 1.2430982 0.9019304 0.6782934 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.2500858224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.88D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000284 0.000000 0.000241 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.739505386 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 7.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.36D-02 6.93D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.04D-04 3.48D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-06 2.29D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.90D-09 1.02D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.78D-12 4.04D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.33D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 -0.023103119 -0.004847840 0.022009805 2 6 -0.023104227 0.004848206 0.022010567 3 6 -0.005765361 0.000806571 0.004982237 4 8 0.001713384 0.000000068 -0.008468645 5 6 -0.005765116 -0.000806547 0.004982013 6 8 0.001419314 -0.001066888 -0.002249688 7 8 0.001419672 0.001066827 -0.002249507 8 6 0.002543355 -0.001058069 -0.002433935 9 6 0.002543018 0.001058195 -0.002433867 10 6 0.024688767 0.006250672 -0.014951051 11 6 0.024690333 -0.006251159 -0.014951856 12 6 0.001214493 -0.000205222 -0.004987274 13 6 0.001214719 0.000205198 -0.004987379 14 1 -0.000568517 0.001102364 0.001030808 15 1 -0.000568565 -0.001102344 0.001030854 16 1 0.001306743 -0.000495067 -0.000771620 17 1 -0.001522856 0.000365804 0.002659519 18 1 -0.001522906 -0.000365799 0.002659524 19 1 0.001306635 0.000495032 -0.000771579 20 1 -0.000406456 0.000039739 0.000675665 21 1 -0.000663350 -0.000235975 -0.001730148 22 1 -0.000406507 -0.000039740 0.000675772 23 1 -0.000663452 0.000235973 -0.001730215 ------------------------------------------------------------------- Cartesian Forces: Max 0.024690333 RMS 0.007758802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005785 at pt 19 Maximum DWI gradient std dev = 0.002887097 at pt 72 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27890 NET REACTION COORDINATE UP TO THIS POINT = 3.90485 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118863 -0.768877 -0.913280 2 6 0 0.118871 0.768883 -0.913277 3 6 0 1.385810 1.148075 -0.162799 4 8 0 1.972545 -0.000009 0.375869 5 6 0 1.385796 -1.148084 -0.162800 6 8 0 1.821919 2.238969 0.073874 7 8 0 1.821887 -2.238986 0.073874 8 6 0 -2.400847 0.670597 -0.720221 9 6 0 -2.400847 -0.670577 -0.720228 10 6 0 -1.220392 -1.298745 -0.034612 11 6 0 -1.220390 1.298757 -0.034601 12 6 0 -1.092691 0.776563 1.425895 13 6 0 -1.092702 -0.776562 1.425890 14 1 0 0.094483 -1.248123 -1.894706 15 1 0 0.094491 1.248133 -1.894701 16 1 0 -1.231104 2.390722 -0.060220 17 1 0 -3.117697 1.271382 -1.274560 18 1 0 -3.117698 -1.271356 -1.274573 19 1 0 -1.231112 -2.390709 -0.060237 20 1 0 -0.177069 -1.174259 1.875907 21 1 0 -1.924261 -1.167779 2.020962 22 1 0 -0.177047 1.174245 1.875904 23 1 0 -1.924237 1.167788 2.020982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537760 0.000000 3 C 2.417246 1.520572 0.000000 4 O 2.385204 2.385205 1.397325 0.000000 5 C 1.520571 2.417247 2.296159 1.397324 0.000000 6 O 3.594720 2.456826 1.198439 2.264269 3.423208 7 O 2.456824 3.594720 3.423209 2.264269 1.198439 8 C 2.908315 2.529013 3.857133 4.558254 4.237569 9 C 2.529007 2.908315 4.237570 4.558251 3.857125 10 C 1.687134 2.615485 3.577101 3.471319 2.613685 11 C 2.615489 1.687145 2.613698 3.471327 3.577104 12 C 3.054176 2.634325 2.967312 3.331860 3.517260 13 C 2.634324 3.054179 3.517269 3.331864 2.967308 14 H 1.092460 2.243236 3.226265 3.200064 2.162636 15 H 2.243237 1.092460 2.162638 3.200068 3.226269 16 H 3.540224 2.276071 2.898781 4.021086 4.402481 17 H 3.842981 3.295209 4.640344 5.500083 5.231757 18 H 3.295201 3.842979 5.231757 5.500078 4.640334 19 H 2.276062 3.540220 4.402476 4.021076 2.898766 20 H 2.833985 3.412174 3.462968 2.872249 2.568960 21 H 3.597674 4.066302 4.592229 4.388066 3.965562 22 H 3.412159 2.833975 2.568953 2.872233 3.462947 23 H 4.066303 3.597679 3.965565 4.388059 4.592220 6 7 8 9 10 6 O 0.000000 7 O 4.477955 0.000000 8 C 4.574071 5.189195 0.000000 9 C 5.189202 4.574056 1.341175 0.000000 10 C 4.667210 3.186109 2.396214 1.502710 0.000000 11 C 3.186128 4.667209 1.502710 2.396214 2.597502 12 C 3.530092 4.406389 2.515614 2.900230 2.540923 13 C 4.406403 3.530079 2.900225 2.515611 1.556292 14 H 4.361095 2.800186 3.359698 2.817735 2.278466 15 H 2.800188 4.361099 2.817741 3.359695 3.416934 16 H 3.059732 5.547335 2.182367 3.342972 3.689571 17 H 5.210979 6.208096 1.087248 2.142980 3.426775 18 H 6.208101 5.210962 2.142980 1.087248 2.266721 19 H 5.547334 3.059708 3.342971 2.182367 1.092318 20 H 4.346654 2.894268 3.884401 3.455258 2.180391 21 H 5.425031 4.355716 3.334794 2.826388 2.176688 22 H 2.894273 4.346630 3.455259 3.884399 3.294589 23 H 4.355726 5.425015 2.826403 3.334813 3.287043 11 12 13 14 15 11 C 0.000000 12 C 1.556291 0.000000 13 C 2.540922 1.553125 0.000000 14 H 3.416940 4.066341 3.557827 0.000000 15 H 2.278475 3.557828 4.066342 2.496256 0.000000 16 H 1.092318 2.198455 3.501337 4.285290 2.535356 17 H 2.266721 3.411445 3.948051 4.129236 3.271585 18 H 3.426775 3.948057 3.411441 3.271577 4.129231 19 H 3.689571 3.501337 2.198454 2.535347 4.285284 20 H 3.294597 2.201495 1.095017 3.781100 4.489902 21 H 3.287031 2.196834 1.094831 4.406160 5.024382 22 H 2.180389 1.095017 2.201495 4.489887 3.781092 23 H 2.176690 1.094831 2.196835 5.024388 4.406166 16 17 18 19 20 16 H 0.000000 17 H 2.507344 0.000000 18 H 4.294730 2.542738 0.000000 19 H 4.781431 4.294729 2.507344 0.000000 20 H 4.191499 4.955189 4.310714 2.517819 0.000000 21 H 4.180277 4.270160 3.506505 2.511454 1.753216 22 H 2.517822 4.310717 4.955189 4.191490 2.348503 23 H 2.511455 3.506519 4.270182 4.180287 2.925548 21 22 23 21 H 0.000000 22 H 2.925556 0.000000 23 H 2.335567 1.753215 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): 1.2474734 0.9057210 0.6796126 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 828.6083050226 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000302 0.000000 0.000260 Rot= 1.000000 0.000000 -0.000057 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.744574670 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 7.55D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.20D-02 6.82D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.93D-04 3.46D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.59D-06 2.18D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.87D-09 9.98D-06. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.81D-12 3.89D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.25D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019180886 -0.003344439 0.019468906 2 6 -0.019181957 0.003344808 0.019469682 3 6 -0.005700508 0.000665407 0.005050292 4 8 0.001907989 0.000000072 -0.008516372 5 6 -0.005700229 -0.000665360 0.005050031 6 8 0.001200907 -0.001073121 -0.002304478 7 8 0.001201260 0.001073085 -0.002304302 8 6 0.002915854 -0.000691358 -0.002058443 9 6 0.002915446 0.000691477 -0.002058356 10 6 0.020425836 0.004897812 -0.012531325 11 6 0.020427453 -0.004898354 -0.012532144 12 6 0.001060951 -0.000140297 -0.005130370 13 6 0.001061130 0.000140262 -0.005130402 14 1 -0.000576428 0.001025051 0.000983431 15 1 -0.000576480 -0.001025018 0.000983487 16 1 0.001211239 -0.000399652 -0.000736993 17 1 -0.001308682 0.000302403 0.002565587 18 1 -0.001308742 -0.000302391 0.002565595 19 1 0.001211122 0.000399610 -0.000736948 20 1 -0.000401709 0.000013101 0.000569975 21 1 -0.000600852 -0.000173633 -0.001618424 22 1 -0.000401763 -0.000013102 0.000570081 23 1 -0.000600951 0.000173635 -0.001618512 ------------------------------------------------------------------- Cartesian Forces: Max 0.020427453 RMS 0.006633176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006172 at pt 19 Maximum DWI gradient std dev = 0.003655884 at pt 72 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27887 NET REACTION COORDINATE UP TO THIS POINT = 4.18371 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105136 -0.770983 -0.898739 2 6 0 0.105143 0.770990 -0.898736 3 6 0 1.381335 1.148539 -0.158761 4 8 0 1.973780 -0.000009 0.370755 5 6 0 1.381321 -1.148549 -0.158761 6 8 0 1.822561 2.238335 0.072481 7 8 0 1.822529 -2.238352 0.072481 8 6 0 -2.398327 0.670067 -0.721635 9 6 0 -2.398328 -0.670047 -0.721642 10 6 0 -1.205777 -1.295383 -0.043640 11 6 0 -1.205773 1.295395 -0.043629 12 6 0 -1.091951 0.776472 1.421746 13 6 0 -1.091961 -0.776471 1.421741 14 1 0 0.089304 -1.239049 -1.886207 15 1 0 0.089312 1.239060 -1.886202 16 1 0 -1.220263 2.387576 -0.066928 17 1 0 -3.130208 1.274725 -1.251563 18 1 0 -3.130210 -1.274698 -1.251576 19 1 0 -1.220273 -2.387564 -0.066944 20 1 0 -0.180704 -1.174320 1.880814 21 1 0 -1.929871 -1.169121 2.006462 22 1 0 -0.180683 1.174306 1.880812 23 1 0 -1.929848 1.169130 2.006481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541973 0.000000 3 C 2.420912 1.522751 0.000000 4 O 2.387016 2.387017 1.396618 0.000000 5 C 1.522750 2.420913 2.297088 1.396617 0.000000 6 O 3.598446 2.458839 1.198252 2.263188 3.423324 7 O 2.458837 3.598446 3.423326 2.263189 1.198253 8 C 2.894014 2.511755 3.851182 4.556055 4.232012 9 C 2.511749 2.894014 4.232014 4.556052 3.851174 10 C 1.650662 2.592218 3.560780 3.458222 2.593817 11 C 2.592221 1.650669 2.593829 3.458228 3.560782 12 C 3.035175 2.611073 2.958645 3.332598 3.510097 13 C 2.611072 3.035178 3.510106 3.332601 2.958640 14 H 1.092899 2.239554 3.217761 3.190665 2.159065 15 H 2.239555 1.092899 2.159066 3.190669 3.217765 16 H 3.524924 2.249880 2.883047 4.011738 4.390997 17 H 3.844068 3.293286 4.643722 5.505230 5.236446 18 H 3.293279 3.844066 5.236445 5.505225 4.643713 19 H 2.249873 3.524921 4.390993 4.011729 2.883033 20 H 2.823172 3.404679 3.463453 2.881160 2.569135 21 H 3.569308 4.042955 4.585174 4.390996 3.956337 22 H 3.404665 2.823162 2.569128 2.881144 3.463433 23 H 4.042957 3.569312 3.956340 4.390990 4.585166 6 7 8 9 10 6 O 0.000000 7 O 4.476687 0.000000 8 C 4.572305 5.187017 0.000000 9 C 5.187024 4.572291 1.340114 0.000000 10 C 4.655264 3.173848 2.396841 1.507617 0.000000 11 C 3.173866 4.655261 1.507618 2.396842 2.590778 12 C 3.528731 4.404983 2.512374 2.897094 2.540255 13 C 4.404997 3.528718 2.897089 2.512371 1.558706 14 H 4.351188 2.799845 3.345035 2.805047 2.252879 15 H 2.799847 4.351192 2.805051 3.345032 3.390529 16 H 3.049670 5.538703 2.183188 3.341489 3.683061 17 H 5.216470 6.214854 1.087237 2.144435 3.430447 18 H 6.214859 5.216453 2.144435 1.087237 2.272219 19 H 5.538702 3.049647 3.341488 2.183188 1.092526 20 H 4.350788 2.900892 3.884888 3.456143 2.183793 21 H 5.425107 4.354772 3.323338 2.812664 2.177882 22 H 2.900897 4.350764 3.456144 3.884888 3.294494 23 H 4.354782 5.425092 2.812677 3.323357 3.286502 11 12 13 14 15 11 C 0.000000 12 C 1.558705 0.000000 13 C 2.540254 1.552943 0.000000 14 H 3.390534 4.049721 3.542863 0.000000 15 H 2.252885 3.542864 4.049722 2.478109 0.000000 16 H 1.092526 2.197333 3.499113 4.263467 2.518697 17 H 2.272220 3.398431 3.938071 4.133653 3.281668 18 H 3.430448 3.938077 3.398428 3.281661 4.133648 19 H 3.683061 3.499113 2.197332 2.518690 4.263463 20 H 3.294501 2.201523 1.095181 3.777240 4.481932 21 H 3.286492 2.197575 1.094608 4.385752 5.002925 22 H 2.183792 1.095181 2.201523 4.481919 3.777232 23 H 2.177884 1.094608 2.197576 5.002931 4.385758 16 17 18 19 20 16 H 0.000000 17 H 2.507925 0.000000 18 H 4.296922 2.549423 0.000000 19 H 4.775141 4.296922 2.507924 0.000000 20 H 4.190643 4.950675 4.303665 2.519211 0.000000 21 H 4.177629 4.245929 3.473725 2.507418 1.753682 22 H 2.519215 4.303668 4.950675 4.190634 2.348626 23 H 2.507418 3.473739 4.245951 4.177638 2.926953 21 22 23 21 H 0.000000 22 H 2.926960 0.000000 23 H 2.338251 1.753681 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): 1.2521891 0.9097311 0.6809607 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 830.0851499865 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000323 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000063 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.748783906 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 7.57D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.05D-02 6.70D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.84D-04 3.46D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.54D-06 2.19D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.97D-09 1.03D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.91D-12 3.71D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.13D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014240261 -0.001763852 0.015958065 2 6 -0.014241129 0.001764154 0.015958743 3 6 -0.005268203 0.000488933 0.004869881 4 8 0.002113481 0.000000074 -0.008241621 5 6 -0.005267908 -0.000488865 0.004869599 6 8 0.000892957 -0.001012399 -0.002258288 7 8 0.000893304 0.001012396 -0.002258124 8 6 0.003034402 -0.000355686 -0.001590607 9 6 0.003033928 0.000355804 -0.001590493 10 6 0.015159304 0.003221609 -0.009447499 11 6 0.015160793 -0.003222143 -0.009448209 12 6 0.000750192 -0.000059117 -0.005001877 13 6 0.000750326 0.000059067 -0.005001838 14 1 -0.000486711 0.000900092 0.000866031 15 1 -0.000486758 -0.000900052 0.000866089 16 1 0.001030150 -0.000272836 -0.000649444 17 1 -0.001035039 0.000199037 0.002352737 18 1 -0.001035109 -0.000199015 0.002352751 19 1 0.001030031 0.000272793 -0.000649400 20 1 -0.000382006 -0.000012564 0.000430370 21 1 -0.000511794 -0.000093016 -0.001408615 22 1 -0.000382062 0.000012566 0.000430468 23 1 -0.000511886 0.000093019 -0.001408719 ------------------------------------------------------------------- Cartesian Forces: Max 0.015958743 RMS 0.005205647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006267 at pt 28 Maximum DWI gradient std dev = 0.005191657 at pt 72 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27879 NET REACTION COORDINATE UP TO THIS POINT = 4.46250 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092599 -0.772154 -0.883658 2 6 0 0.092605 0.772161 -0.883655 3 6 0 1.376110 1.148936 -0.153765 4 8 0 1.975631 -0.000009 0.364347 5 6 0 1.376097 -1.148946 -0.153765 6 8 0 1.823127 2.237588 0.070724 7 8 0 1.823096 -2.237605 0.070725 8 6 0 -2.395009 0.669675 -0.722931 9 6 0 -2.395011 -0.669654 -0.722938 10 6 0 -1.192390 -1.292834 -0.052086 11 6 0 -1.192385 1.292845 -0.052076 12 6 0 -1.091418 0.776446 1.416566 13 6 0 -1.091429 -0.776445 1.416560 14 1 0 0.084271 -1.228955 -1.876829 15 1 0 0.084278 1.228966 -1.876824 16 1 0 -1.208830 2.385152 -0.074319 17 1 0 -3.143432 1.277906 -1.224944 18 1 0 -3.143435 -1.277879 -1.224956 19 1 0 -1.208840 -2.385140 -0.074334 20 1 0 -0.185124 -1.174708 1.885369 21 1 0 -1.936062 -1.169792 1.990644 22 1 0 -0.185103 1.174694 1.885368 23 1 0 -1.936040 1.169801 1.990662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544315 0.000000 3 C 2.422959 1.523839 0.000000 4 O 2.387370 2.387371 1.395686 0.000000 5 C 1.523837 2.422961 2.297882 1.395685 0.000000 6 O 3.600573 2.460289 1.198075 2.261927 3.423280 7 O 2.460287 3.600573 3.423281 2.261928 1.198075 8 C 2.879739 2.494907 3.843824 4.553366 4.225230 9 C 2.494903 2.879738 4.225232 4.553364 3.843817 10 C 1.616731 2.570394 3.545388 3.446908 2.574523 11 C 2.570396 1.616736 2.574532 3.446912 3.545388 12 C 3.015143 2.587072 2.948455 3.334193 3.501671 13 C 2.587073 3.015146 3.501680 3.334196 2.948450 14 H 1.093218 2.234039 3.208141 3.179689 2.155032 15 H 2.234039 1.093218 2.155033 3.179692 3.208145 16 H 3.509605 2.224971 2.866436 4.002775 4.379269 17 H 3.845922 3.293052 4.646539 5.510328 5.240531 18 H 3.293047 3.845921 5.240531 5.510324 4.646530 19 H 2.224966 3.509603 4.379267 4.002768 2.866424 20 H 2.811884 3.396311 3.463357 2.891762 2.568296 21 H 3.540508 4.018490 4.576622 4.394835 3.945798 22 H 3.396298 2.811875 2.568290 2.891748 3.463338 23 H 4.018492 3.540510 3.945800 4.394829 4.576615 6 7 8 9 10 6 O 0.000000 7 O 4.475193 0.000000 8 C 4.569564 5.184069 0.000000 9 C 5.184076 4.569551 1.339329 0.000000 10 C 4.644600 3.162409 2.397450 1.511520 0.000000 11 C 3.162425 4.644597 1.511520 2.397451 2.585680 12 C 3.527152 4.403429 2.507627 2.892755 2.539498 13 C 4.403442 3.527140 2.892750 2.507625 1.560055 14 H 4.339759 2.798903 3.329130 2.791258 2.227921 15 H 2.798903 4.339764 2.791261 3.329127 3.364376 16 H 3.039009 5.530234 2.184166 3.340595 3.678090 17 H 5.221729 6.221252 1.087244 2.145957 3.433783 18 H 6.221257 5.221714 2.145958 1.087244 2.276494 19 H 5.530234 3.038988 3.340594 2.184166 1.092657 20 H 4.355431 2.907856 3.884401 3.455712 2.186840 21 H 5.424743 4.354030 3.310251 2.797195 2.177368 22 H 2.907862 4.355408 3.455713 3.884401 3.295004 23 H 4.354040 5.424728 2.797207 3.310268 3.284875 11 12 13 14 15 11 C 0.000000 12 C 1.560055 0.000000 13 C 2.539497 1.552891 0.000000 14 H 3.364380 4.031170 3.526110 0.000000 15 H 2.227925 3.526110 4.031171 2.457921 0.000000 16 H 1.092657 2.196465 3.497456 4.240627 2.501582 17 H 2.276495 3.382276 3.925381 4.138523 3.293243 18 H 3.433783 3.925387 3.382274 3.293238 4.138518 19 H 3.678090 3.497456 2.196464 2.501577 4.240624 20 H 3.295010 2.201852 1.095347 3.772221 4.472619 21 H 3.284866 2.197915 1.094395 4.363782 4.979269 22 H 2.186839 1.095347 2.201851 4.472608 3.772214 23 H 2.177370 1.094395 2.197915 4.979274 4.363786 16 17 18 19 20 16 H 0.000000 17 H 2.508509 0.000000 18 H 4.299355 2.555784 0.000000 19 H 4.770292 4.299355 2.508509 0.000000 20 H 4.190579 4.943779 4.293760 2.520631 0.000000 21 H 4.174993 4.217697 3.436498 2.504009 1.754107 22 H 2.520634 4.293763 4.943780 4.190572 2.349402 23 H 2.504008 3.436510 4.217717 4.175001 2.928057 21 22 23 21 H 0.000000 22 H 2.928063 0.000000 23 H 2.339593 1.754107 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): 1.2573475 0.9139933 0.6823089 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 831.6961334129 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000350 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000071 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.751939423 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 7.70D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 5.93D-02 6.59D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.77D-04 3.42D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-06 2.37D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.17D-09 1.07D-05. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.12D-12 3.53D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.21D-15 9.53D-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 -0.008612236 -0.000349288 0.011531796 2 6 -0.008612726 0.000349441 0.011532249 3 6 -0.004285861 0.000275728 0.004308787 4 8 0.002379609 0.000000070 -0.007466047 5 6 -0.004285590 -0.000275655 0.004308517 6 8 0.000487159 -0.000840025 -0.002040958 7 8 0.000487500 0.000840066 -0.002040822 8 6 0.002724170 -0.000058105 -0.001027251 9 6 0.002723661 0.000058232 -0.001027105 10 6 0.009237502 0.001364850 -0.005947851 11 6 0.009238653 -0.001365285 -0.005948323 12 6 0.000230272 0.000036623 -0.004430640 13 6 0.000230375 -0.000036689 -0.004430550 14 1 -0.000289923 0.000710752 0.000676757 15 1 -0.000289954 -0.000710715 0.000676801 16 1 0.000747670 -0.000125593 -0.000498314 17 1 -0.000693022 0.000046002 0.001975776 18 1 -0.000693098 -0.000045969 0.001975797 19 1 0.000747564 0.000125556 -0.000498280 20 1 -0.000341546 -0.000029512 0.000262081 21 1 -0.000394250 -0.000003673 -0.001077237 22 1 -0.000341603 0.000029517 0.000262162 23 1 -0.000394326 0.000003671 -0.001077344 ------------------------------------------------------------------- Cartesian Forces: Max 0.011532249 RMS 0.003565575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005693 at pt 28 Maximum DWI gradient std dev = 0.008561578 at pt 73 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27856 NET REACTION COORDINATE UP TO THIS POINT = 4.74106 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082411 -0.772068 -0.867958 2 6 0 0.082417 0.772075 -0.867954 3 6 0 1.370169 1.149152 -0.147306 4 8 0 1.979072 -0.000009 0.355663 5 6 0 1.370156 -1.149161 -0.147307 6 8 0 1.823455 2.236770 0.068409 7 8 0 1.823424 -2.236786 0.068410 8 6 0 -2.390752 0.669436 -0.723879 9 6 0 -2.390754 -0.669415 -0.723886 10 6 0 -1.181335 -1.291878 -0.059499 11 6 0 -1.181327 1.291889 -0.059490 12 6 0 -1.091709 0.776565 1.409900 13 6 0 -1.091719 -0.776563 1.409894 14 1 0 0.081236 -1.217688 -1.866450 15 1 0 0.081243 1.217700 -1.866443 16 1 0 -1.197615 2.384240 -0.082239 17 1 0 -3.157910 1.280274 -1.193470 18 1 0 -3.157915 -1.280246 -1.193482 19 1 0 -1.197628 -2.384230 -0.082253 20 1 0 -0.190934 -1.175497 1.889050 21 1 0 -1.943280 -1.169182 1.973769 22 1 0 -0.190914 1.175483 1.889050 23 1 0 -1.943259 1.169191 1.973784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544143 0.000000 3 C 2.422549 1.523098 0.000000 4 O 2.385508 2.385510 1.394385 0.000000 5 C 1.523097 2.422551 2.298312 1.394385 0.000000 6 O 3.600156 2.460350 1.197879 2.260511 3.422943 7 O 2.460348 3.600157 3.422944 2.260512 1.197879 8 C 2.866221 2.479486 3.834982 4.550706 4.217126 9 C 2.479484 2.866221 4.217128 4.550705 3.834976 10 C 1.587722 2.551582 3.532210 3.439398 2.556987 11 C 2.551583 1.587725 2.556994 3.439401 3.532209 12 C 2.994237 2.562657 2.936759 3.338290 3.492004 13 C 2.562658 2.994239 3.492011 3.338293 2.936755 14 H 1.093418 2.226241 3.196675 3.165803 2.149758 15 H 2.226241 1.093418 2.149759 3.165806 3.196679 16 H 3.495441 2.203386 2.850122 3.995966 4.368364 17 H 3.849383 3.296050 4.649210 5.516115 5.244044 18 H 3.296047 3.849382 5.244044 5.516112 4.649203 19 H 2.203383 3.495440 4.368363 3.995961 2.850112 20 H 2.799744 3.386566 3.462337 2.905508 2.566017 21 H 3.512340 3.993409 4.566461 4.401145 3.934236 22 H 3.386555 2.799736 2.566012 2.905495 3.462320 23 H 3.993411 3.512341 3.934238 4.401140 4.566454 6 7 8 9 10 6 O 0.000000 7 O 4.473556 0.000000 8 C 4.565500 5.180070 0.000000 9 C 5.180077 4.565488 1.338850 0.000000 10 C 4.636429 3.152425 2.398092 1.513792 0.000000 11 C 3.152439 4.636425 1.513793 2.398092 2.583767 12 C 3.525617 4.402031 2.500400 2.886419 2.538822 13 C 4.402045 3.525605 2.886414 2.500398 1.559710 14 H 4.325770 2.795972 3.313220 2.777912 2.205598 15 H 2.795972 4.325775 2.777914 3.313217 3.340230 16 H 3.028416 5.522975 2.185368 3.340674 3.676225 17 H 5.226970 6.227017 1.087277 2.147167 3.436380 18 H 6.227023 5.226956 2.147167 1.087277 2.278799 19 H 5.522977 3.028397 3.340673 2.185368 1.092710 20 H 4.360740 2.915253 3.882058 3.452935 2.188899 21 H 5.423946 4.354104 3.295156 2.779810 2.174808 22 H 2.915261 4.360718 3.452936 3.882058 3.296308 23 H 4.354114 5.423931 2.779819 3.295171 3.282016 11 12 13 14 15 11 C 0.000000 12 C 1.559710 0.000000 13 C 2.538821 1.553128 0.000000 14 H 3.340232 4.010899 3.507826 0.000000 15 H 2.205600 3.507826 4.010899 2.435388 0.000000 16 H 1.092710 2.195977 3.496906 4.218146 2.485897 17 H 2.278799 3.361613 3.908610 4.145454 3.308916 18 H 3.436381 3.908615 3.361611 3.308912 4.145450 19 H 3.676225 3.496907 2.195976 2.485894 4.218144 20 H 3.296312 2.202618 1.095515 3.765586 4.461525 21 H 3.282009 2.197510 1.094193 4.341462 4.954102 22 H 2.188898 1.095515 2.202617 4.461514 3.765579 23 H 2.174810 1.094193 2.197511 4.954107 4.341464 16 17 18 19 20 16 H 0.000000 17 H 2.509249 0.000000 18 H 4.301872 2.560521 0.000000 19 H 4.768470 4.301871 2.509249 0.000000 20 H 4.191791 4.933121 4.279714 2.522004 0.000000 21 H 4.172528 4.184085 3.393987 2.501912 1.754403 22 H 2.522007 4.279717 4.933123 4.191785 2.350979 23 H 2.501911 3.393997 4.184102 4.172536 2.928376 21 22 23 21 H 0.000000 22 H 2.928381 0.000000 23 H 2.338373 1.754403 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): 1.2630026 0.9183869 0.6834995 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.4067459396 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000388 0.000000 0.000393 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.753937041 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-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= 5.85D-02 6.50D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.72D-04 3.34D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-06 2.70D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.40D-09 1.14D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.39D-12 3.39D-07. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.32D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003249613 0.000443214 0.006547595 2 6 -0.003249671 -0.000443254 0.006547753 3 6 -0.002526807 0.000059853 0.003156256 4 8 0.002779573 0.000000053 -0.005905110 5 6 -0.002526630 -0.000059809 0.003156062 6 8 0.000024406 -0.000477185 -0.001513680 7 8 0.000024746 0.000477270 -0.001513596 8 6 0.001725060 0.000181635 -0.000420840 9 6 0.001724600 -0.000181483 -0.000420672 10 6 0.003597861 -0.000236926 -0.002646916 11 6 0.003598528 0.000236681 -0.002647097 12 6 -0.000506291 0.000121732 -0.003155044 13 6 -0.000506192 -0.000121814 -0.003154955 14 1 -0.000026835 0.000440325 0.000431108 15 1 -0.000026840 -0.000440307 0.000431126 16 1 0.000377437 0.000005652 -0.000288916 17 1 -0.000276836 -0.000149127 0.001376497 18 1 -0.000276901 0.000149169 0.001376528 19 1 0.000377362 -0.000005673 -0.000288902 20 1 -0.000273020 -0.000023569 0.000091417 21 1 -0.000255404 0.000060261 -0.000625000 22 1 -0.000273076 0.000023577 0.000091471 23 1 -0.000255458 -0.000060273 -0.000625087 ------------------------------------------------------------------- Cartesian Forces: Max 0.006547753 RMS 0.001943838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003843 at pt 27 Maximum DWI gradient std dev = 0.017331310 at pt 49 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27770 NET REACTION COORDINATE UP TO THIS POINT = 5.01875 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077024 -0.770868 -0.852264 2 6 0 0.077030 0.770875 -0.852260 3 6 0 1.365384 1.148959 -0.139292 4 8 0 1.988113 -0.000009 0.342641 5 6 0 1.365371 -1.148968 -0.139293 6 8 0 1.823101 2.236505 0.065693 7 8 0 1.823071 -2.236522 0.065694 8 6 0 -2.386664 0.669378 -0.723827 9 6 0 -2.386668 -0.669356 -0.723832 10 6 0 -1.175254 -1.293813 -0.065085 11 6 0 -1.175245 1.293823 -0.065076 12 6 0 -1.095312 0.776992 1.401999 13 6 0 -1.095322 -0.776991 1.401994 14 1 0 0.084479 -1.206707 -1.855191 15 1 0 0.084486 1.206719 -1.855185 16 1 0 -1.190018 2.386155 -0.089638 17 1 0 -3.173463 1.280180 -1.159607 18 1 0 -3.173470 -1.280151 -1.159618 19 1 0 -1.190034 -2.386144 -0.089652 20 1 0 -0.199785 -1.176224 1.891021 21 1 0 -1.952913 -1.166954 1.958184 22 1 0 -0.199768 1.176210 1.891023 23 1 0 -1.952894 1.166962 1.958197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541743 0.000000 3 C 2.419491 1.520239 0.000000 4 O 2.382075 2.382076 1.392903 0.000000 5 C 1.520238 2.419492 2.297927 1.392902 0.000000 6 O 3.596627 2.457535 1.197615 2.259629 3.422421 7 O 2.457533 3.596628 3.422423 2.259630 1.197615 8 C 2.856670 2.469126 3.827472 4.552374 4.210205 9 C 2.469125 2.856670 4.210208 4.552373 3.827468 10 C 1.568860 2.539841 3.525263 3.441956 2.545832 11 C 2.539841 1.568861 2.545837 3.441957 3.525261 12 C 2.975222 2.540887 2.927279 3.351639 3.484231 13 C 2.540888 2.975224 3.484238 3.351642 2.927276 14 H 1.093561 2.217376 3.183424 3.148081 2.142037 15 H 2.217376 1.093561 2.142037 3.148083 3.183428 16 H 3.486229 2.190008 2.839577 3.997645 4.362290 17 H 3.855766 3.304476 4.653965 5.526075 5.248125 18 H 3.304474 3.855765 5.248127 5.526074 4.653961 19 H 2.190007 3.486229 4.362290 3.997642 2.839570 20 H 2.786852 3.375412 3.460982 2.927091 2.563714 21 H 3.489433 3.971705 4.557845 4.416268 3.925651 22 H 3.375403 2.786846 2.563712 2.927080 3.460967 23 H 3.971706 3.489433 3.925653 4.416264 4.557838 6 7 8 9 10 6 O 0.000000 7 O 4.473027 0.000000 8 C 4.560851 5.175854 0.000000 9 C 5.175861 4.560840 1.338734 0.000000 10 C 4.633615 3.145752 2.399078 1.513743 0.000000 11 C 3.145764 4.633609 1.513744 2.399079 2.587636 12 C 3.526051 4.402719 2.489640 2.877270 2.539087 13 C 4.402733 3.526038 2.877266 2.489638 1.557503 14 H 4.309097 2.788014 3.302458 2.770431 2.190661 15 H 2.788013 4.309103 2.770431 3.302456 3.323261 16 H 3.020830 5.520143 2.186660 3.342203 3.680079 17 H 5.232741 6.231686 1.087216 2.147007 3.437479 18 H 6.231692 5.232730 2.147007 1.087216 2.278390 19 H 5.520146 3.020815 3.342202 2.186660 1.092708 20 H 4.366991 2.923696 3.876352 3.446277 2.188999 21 H 5.424329 4.357011 3.279243 2.762057 2.171282 22 H 2.923705 4.366971 3.446278 3.876353 3.298324 23 H 4.357022 5.424315 2.762064 3.279254 3.279301 11 12 13 14 15 11 C 0.000000 12 C 1.557503 0.000000 13 C 2.539085 1.553983 0.000000 14 H 3.323262 3.992025 3.490823 0.000000 15 H 2.190661 3.490822 3.992026 2.413427 0.000000 16 H 1.092708 2.196214 3.498489 4.201212 2.476406 17 H 2.278390 3.336726 3.887471 4.157239 3.332185 18 H 3.437480 3.887475 3.336725 3.332184 4.157236 19 H 3.680079 3.498489 2.196214 2.476405 4.201211 20 H 3.298328 2.203670 1.095682 3.757105 4.448964 21 H 3.279295 2.196303 1.094020 4.323700 4.932251 22 H 2.188998 1.095682 2.203670 4.448956 3.757100 23 H 2.171283 1.094020 2.196303 4.932254 4.323700 16 17 18 19 20 16 H 0.000000 17 H 2.510392 0.000000 18 H 4.303573 2.560331 0.000000 19 H 4.772299 4.303572 2.510393 0.000000 20 H 4.194533 4.917623 4.261455 2.523404 0.000000 21 H 4.171350 4.147148 3.350115 2.502408 1.754438 22 H 2.523406 4.261457 4.917624 4.194528 2.352434 23 H 2.502406 3.350121 4.147161 4.171356 2.927187 21 22 23 21 H 0.000000 22 H 2.927191 0.000000 23 H 2.333916 1.754438 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): 1.2684492 0.9215848 0.6836793 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.8018531756 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.13D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000464 0.000000 0.000467 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754884471 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 8.11D-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= 5.83D-02 6.46D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.72D-04 3.27D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-06 2.75D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.52D-09 1.23D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.58D-12 3.28D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.89D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000168221 0.000276567 0.002227725 2 6 -0.000168103 -0.000276713 0.002227693 3 6 -0.000230552 -0.000004546 0.001327300 4 8 0.003067080 0.000000017 -0.003576090 5 6 -0.000230509 0.000004526 0.001327257 6 8 -0.000213883 0.000091680 -0.000496382 7 8 -0.000213567 -0.000091591 -0.000496373 8 6 0.000102357 0.000267708 -0.000073549 9 6 0.000102090 -0.000267529 -0.000073411 10 6 0.000172705 -0.000615909 -0.000574019 11 6 0.000172972 0.000615858 -0.000574049 12 6 -0.001143535 0.000117771 -0.001130261 13 6 -0.001143432 -0.000117851 -0.001130229 14 1 0.000107758 0.000144740 0.000191897 15 1 0.000107767 -0.000144750 0.000191893 16 1 0.000056816 0.000040795 -0.000087165 17 1 0.000105463 -0.000254260 0.000584140 18 1 0.000105439 0.000254305 0.000584175 19 1 0.000056777 -0.000040801 -0.000087167 20 1 -0.000182104 0.000007712 0.000006651 21 1 -0.000140570 0.000037053 -0.000188332 22 1 -0.000182150 -0.000007710 0.000006676 23 1 -0.000140595 -0.000037074 -0.000188380 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576090 RMS 0.000803873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000899 at pt 31 Maximum DWI gradient std dev = 0.044414464 at pt 37 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27248 NET REACTION COORDINATE UP TO THIS POINT = 5.29123 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077068 -0.770069 -0.840996 2 6 0 0.077074 0.770074 -0.840992 3 6 0 1.367676 1.149012 -0.134703 4 8 0 2.007539 -0.000009 0.324147 5 6 0 1.367663 -1.149022 -0.134705 6 8 0 1.822655 2.238327 0.066029 7 8 0 1.822627 -2.238343 0.066030 8 6 0 -2.387163 0.669429 -0.723864 9 6 0 -2.387168 -0.669406 -0.723869 10 6 0 -1.176366 -1.296102 -0.066915 11 6 0 -1.176355 1.296112 -0.066907 12 6 0 -1.105756 0.777458 1.398481 13 6 0 -1.105765 -0.777458 1.398476 14 1 0 0.090980 -1.201074 -1.846113 15 1 0 0.090987 1.201084 -1.846107 16 1 0 -1.190593 2.388411 -0.092764 17 1 0 -3.183035 1.278691 -1.143703 18 1 0 -3.183044 -1.278659 -1.143712 19 1 0 -1.190612 -2.388401 -0.092779 20 1 0 -0.213415 -1.175920 1.894235 21 1 0 -1.967022 -1.165969 1.949874 22 1 0 -0.213400 1.175907 1.894239 23 1 0 -1.967006 1.165976 1.949884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540143 0.000000 3 C 2.418138 1.519241 0.000000 4 O 2.382702 2.382703 1.392917 0.000000 5 C 1.519240 2.418139 2.298034 1.392917 0.000000 6 O 3.594470 2.454691 1.197458 2.260742 3.423659 7 O 2.454690 3.594470 3.423660 2.260742 1.197458 8 C 2.856275 2.469071 3.830917 4.567261 4.213383 9 C 2.469070 2.856275 4.213385 4.567261 3.830914 10 C 1.564291 2.537595 3.529211 3.459774 2.549179 11 C 2.537594 1.564291 2.549182 3.459774 3.529208 12 C 2.968024 2.532663 2.933696 3.383970 3.489955 13 C 2.532663 2.968027 3.489962 3.383973 2.933692 14 H 1.093718 2.212665 3.175182 3.134611 2.135778 15 H 2.212665 1.093718 2.135778 3.134613 3.175185 16 H 3.484654 2.187656 2.842993 4.013280 4.365761 17 H 3.862294 3.313402 4.663032 5.543619 5.255542 18 H 3.313402 3.862295 5.255544 5.543619 4.663029 19 H 2.187656 3.484654 4.365763 4.013279 2.842989 20 H 2.780393 3.369383 3.467240 2.963205 2.572378 21 H 3.481952 3.964281 4.563421 4.449673 3.932668 22 H 3.369377 2.780389 2.572379 2.963197 3.467228 23 H 3.964281 3.481953 3.932671 4.449669 4.563414 6 7 8 9 10 6 O 0.000000 7 O 4.476669 0.000000 8 C 4.561572 5.177007 0.000000 9 C 5.177013 4.561565 1.338836 0.000000 10 C 4.637239 3.146340 2.400192 1.513399 0.000000 11 C 3.146348 4.637234 1.513399 2.400193 2.592213 12 C 3.533434 4.409752 2.481536 2.870506 2.540083 13 C 4.409764 3.533423 2.870504 2.481535 1.556068 14 H 4.299356 2.780435 3.301426 2.771880 2.186490 15 H 2.780433 4.299360 2.771879 3.301425 3.317777 16 H 3.021160 5.523727 2.187456 3.343700 3.684631 17 H 5.238443 6.236155 1.086682 2.145868 3.437404 18 H 6.236160 5.238436 2.145868 1.086682 2.277401 19 H 5.523731 3.021150 3.343700 2.187456 1.092698 20 H 4.375500 2.935395 3.871038 3.440381 2.188111 21 H 5.431368 4.365810 3.270181 2.751726 2.170141 22 H 2.935406 4.375483 3.440382 3.871038 3.299130 23 H 4.365820 5.431355 2.751731 3.270187 3.279393 11 12 13 14 15 11 C 0.000000 12 C 1.556068 0.000000 13 C 2.540083 1.554917 0.000000 14 H 3.317777 3.984238 3.484108 0.000000 15 H 2.186490 3.484107 3.984239 2.402158 0.000000 16 H 1.092698 2.196857 3.500532 4.195362 2.475157 17 H 2.277401 3.320997 3.873690 4.166748 3.349420 18 H 3.437405 3.873693 3.320996 3.349421 4.166746 19 H 3.684631 3.500532 2.196857 2.475157 4.195361 20 H 3.299132 2.204026 1.095827 3.752798 4.442180 21 H 3.279390 2.196070 1.093958 4.318115 4.924207 22 H 2.188110 1.095827 2.204026 4.442175 3.752795 23 H 2.170141 1.093958 2.196071 4.924208 4.318115 16 17 18 19 20 16 H 0.000000 17 H 2.511130 0.000000 18 H 4.303691 2.557351 0.000000 19 H 4.776812 4.303691 2.511130 0.000000 20 H 4.196129 4.906406 4.249515 2.524529 0.000000 21 H 4.172389 4.126169 3.325911 2.503914 1.754517 22 H 2.524531 4.249516 4.906407 4.196126 2.351826 23 H 2.503913 3.325915 4.126176 4.172393 2.926202 21 22 23 21 H 0.000000 22 H 2.926204 0.000000 23 H 2.331945 1.754517 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): 1.2705551 0.9196267 0.6813014 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.6691375342 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000623 0.000000 0.000353 Rot= 1.000000 0.000000 0.000075 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755263075 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 8.21D-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= 5.91D-02 6.49D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.77D-04 3.24D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.51D-06 2.72D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.42D-09 1.30D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.57D-12 3.20D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.97D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063353 0.000043187 0.000720189 2 6 0.000063387 -0.000043292 0.000720153 3 6 0.000486259 0.000030299 0.000187845 4 8 0.002146537 -0.000000002 -0.002415128 5 6 0.000486284 -0.000030338 0.000187865 6 8 0.000001073 0.000210801 0.000300207 7 8 0.000001303 -0.000210779 0.000300180 8 6 -0.000212731 0.000056571 -0.000160834 9 6 -0.000212818 -0.000056434 -0.000160786 10 6 -0.000234306 -0.000080169 0.000035565 11 6 -0.000234192 0.000080172 0.000035549 12 6 -0.001004595 0.000030928 0.000001530 13 6 -0.001004546 -0.000030949 0.000001538 14 1 0.000028010 0.000029618 0.000067725 15 1 0.000028012 -0.000029632 0.000067721 16 1 -0.000017617 0.000004640 -0.000003159 17 1 0.000035202 -0.000054403 0.000069420 18 1 0.000035199 0.000054430 0.000069434 19 1 -0.000017637 -0.000004640 -0.000003161 20 1 -0.000118321 0.000009074 0.000031255 21 1 -0.000099752 0.000002637 -0.000042176 22 1 -0.000118346 -0.000009074 0.000031264 23 1 -0.000099758 -0.000002647 -0.000042197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415128 RMS 0.000461296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000188 at pt 34 Maximum DWI gradient std dev = 0.036247551 at pt 33 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26623 NET REACTION COORDINATE UP TO THIS POINT = 5.55746 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077189 -0.769903 -0.833393 2 6 0 0.077196 0.769907 -0.833390 3 6 0 1.372311 1.149553 -0.134536 4 8 0 2.026752 -0.000009 0.302559 5 6 0 1.372299 -1.149564 -0.134537 6 8 0 1.823088 2.239932 0.070191 7 8 0 1.823062 -2.239947 0.070192 8 6 0 -2.388206 0.669447 -0.726275 9 6 0 -2.388212 -0.669422 -0.726280 10 6 0 -1.179124 -1.296482 -0.065502 11 6 0 -1.179112 1.296492 -0.065494 12 6 0 -1.117398 0.777562 1.399809 13 6 0 -1.117406 -0.777562 1.399805 14 1 0 0.092045 -1.198528 -1.839693 15 1 0 0.092053 1.198537 -1.839688 16 1 0 -1.193478 2.388785 -0.091608 17 1 0 -3.184461 1.278526 -1.145306 18 1 0 -3.184472 -1.278492 -1.145315 19 1 0 -1.193499 -2.388775 -0.091623 20 1 0 -0.227558 -1.175702 1.900562 21 1 0 -1.981731 -1.166148 1.946367 22 1 0 -0.227544 1.175690 1.900568 23 1 0 -1.981717 1.166154 1.946376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539810 0.000000 3 C 2.418689 1.519820 0.000000 4 O 2.384097 2.384097 1.393140 0.000000 5 C 1.519820 2.418689 2.299117 1.393139 0.000000 6 O 3.594959 2.454704 1.197513 2.261152 3.425464 7 O 2.454703 3.594959 3.425464 2.261152 1.197513 8 C 2.856812 2.469772 3.836946 4.582415 4.219047 9 C 2.469772 2.856812 4.219048 4.582415 3.836944 10 C 1.563734 2.537312 3.535205 3.477635 2.556581 11 C 2.537311 1.563734 2.556583 3.477634 3.535202 12 C 2.967976 2.532645 2.948091 3.419685 3.502374 13 C 2.532645 2.967978 3.502380 3.419688 2.948088 14 H 1.093883 2.210793 3.171771 3.125505 2.132840 15 H 2.210793 1.093883 2.132840 3.125507 3.171774 16 H 3.484559 2.187606 2.849704 4.028844 4.370923 17 H 3.864157 3.315779 4.669311 5.557671 5.261306 18 H 3.315779 3.864157 5.261307 5.557671 4.669310 19 H 2.187605 3.484559 4.370925 4.028845 2.849703 20 H 2.780658 3.369386 3.479658 3.002962 2.588794 21 H 3.481843 3.964156 4.576268 4.486637 3.947145 22 H 3.369382 2.780656 2.588796 3.002956 3.479648 23 H 3.964155 3.481843 3.947147 4.486634 4.576261 6 7 8 9 10 6 O 0.000000 7 O 4.479879 0.000000 8 C 4.564623 5.180127 0.000000 9 C 5.180131 4.564619 1.338869 0.000000 10 C 4.640895 3.149866 2.400703 1.513845 0.000000 11 C 3.149872 4.640890 1.513845 2.400704 2.592974 12 C 3.543002 4.418093 2.479290 2.868622 2.540198 13 C 4.418104 3.542992 2.868621 2.479290 1.555703 14 H 4.297345 2.780042 3.298588 2.769715 2.184770 15 H 2.780040 4.297349 2.769713 3.298585 3.314927 16 H 3.024567 5.527283 2.187762 3.344074 3.685387 17 H 5.241878 6.239581 1.086548 2.145716 3.437735 18 H 6.239585 5.241875 2.145716 1.086548 2.277661 19 H 5.527287 3.024561 3.344073 2.187762 1.092700 20 H 4.384286 2.947527 3.869529 3.438756 2.187573 21 H 5.440410 4.376017 3.267667 2.748637 2.169973 22 H 2.947538 4.384272 3.438757 3.869529 3.298874 23 H 4.376026 5.440398 2.748639 3.267671 3.279693 11 12 13 14 15 11 C 0.000000 12 C 1.555703 0.000000 13 C 2.540198 1.555124 0.000000 14 H 3.314928 3.982721 3.483437 0.000000 15 H 2.184770 3.483437 3.982722 2.397066 0.000000 16 H 1.092700 2.196851 3.500836 4.192516 2.474886 17 H 2.277661 3.316825 3.870117 4.165749 3.350240 18 H 3.437735 3.870118 3.316825 3.350242 4.165747 19 H 3.685387 3.500836 2.196851 2.474886 4.192515 20 H 3.298875 2.204044 1.095949 3.753955 4.441693 21 H 3.279692 2.196317 1.093977 4.316926 4.922045 22 H 2.187573 1.095949 2.204044 4.441689 3.753955 23 H 2.169973 1.093977 2.196317 4.922046 4.316926 16 17 18 19 20 16 H 0.000000 17 H 2.511367 0.000000 18 H 4.303867 2.557018 0.000000 19 H 4.777560 4.303867 2.511368 0.000000 20 H 4.196107 4.903451 4.246325 2.524557 0.000000 21 H 4.172797 4.120854 3.319293 2.503903 1.754796 22 H 2.524558 4.246326 4.903451 4.196105 2.351392 23 H 2.503902 3.319295 4.120858 4.172799 2.926340 21 22 23 21 H 0.000000 22 H 2.926341 0.000000 23 H 2.332302 1.754796 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): 1.2706322 0.9157965 0.6786789 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.9664871809 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000635 0.000000 0.000213 Rot= 1.000000 0.000000 0.000148 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755497990 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 8.27D-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= 5.99D-02 6.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.81D-04 3.19D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.48D-06 2.69D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.26D-09 1.34D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.47D-12 3.16D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.93D-15 1.25D-08. 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 0.000001336 0.000015382 0.000431835 2 6 0.000001346 -0.000015442 0.000431815 3 6 0.000330974 0.000028043 -0.000000273 4 8 0.001309746 -0.000000005 -0.001893711 5 6 0.000330995 -0.000028065 -0.000000266 6 8 0.000008399 0.000053095 0.000398772 7 8 0.000008542 -0.000053105 0.000398741 8 6 -0.000013730 0.000001358 -0.000186351 9 6 -0.000013759 -0.000001286 -0.000186338 10 6 -0.000163864 -0.000010561 0.000138546 11 6 -0.000163814 0.000010568 0.000138534 12 6 -0.000666225 0.000010243 0.000137387 13 6 -0.000666217 -0.000010227 0.000137391 14 1 0.000001160 0.000011227 0.000032231 15 1 0.000001161 -0.000011235 0.000032228 16 1 -0.000014658 0.000000710 0.000010338 17 1 0.000004509 0.000000148 -0.000026490 18 1 0.000004505 -0.000000139 -0.000026488 19 1 -0.000014668 -0.000000709 0.000010339 20 1 -0.000079285 0.000005581 0.000030063 21 1 -0.000063581 0.000001177 -0.000019180 22 1 -0.000079294 -0.000005580 0.000030064 23 1 -0.000063580 -0.000001178 -0.000019188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893711 RMS 0.000326042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 105 Maximum DWI gradient std dev = 0.013319573 at pt 97 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27753 NET REACTION COORDINATE UP TO THIS POINT = 5.83499 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076751 -0.769893 -0.826502 2 6 0 0.076758 0.769896 -0.826498 3 6 0 1.376456 1.150048 -0.135523 4 8 0 2.044756 -0.000009 0.278720 5 6 0 1.376444 -1.150059 -0.135524 6 8 0 1.822994 2.240918 0.076163 7 8 0 1.822969 -2.240934 0.076163 8 6 0 -2.387947 0.669457 -0.729791 9 6 0 -2.387953 -0.669431 -0.729796 10 6 0 -1.181711 -1.296664 -0.063010 11 6 0 -1.181699 1.296674 -0.063002 12 6 0 -1.128244 0.777580 1.402331 13 6 0 -1.128253 -0.777579 1.402326 14 1 0 0.091018 -1.196439 -1.833882 15 1 0 0.091025 1.196447 -1.833877 16 1 0 -1.196258 2.388968 -0.089079 17 1 0 -3.182425 1.278499 -1.152274 18 1 0 -3.182436 -1.278463 -1.152282 19 1 0 -1.196280 -2.388957 -0.089094 20 1 0 -0.240761 -1.175604 1.907567 21 1 0 -1.995425 -1.166385 1.944254 22 1 0 -0.240747 1.175592 1.907573 23 1 0 -1.995411 1.166392 1.944262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539788 0.000000 3 C 2.419268 1.520256 0.000000 4 O 2.384801 2.384801 1.393145 0.000000 5 C 1.520256 2.419268 2.300107 1.393145 0.000000 6 O 3.595712 2.455208 1.197583 2.260965 3.426797 7 O 2.455207 3.595712 3.426798 2.260965 1.197583 8 C 2.855839 2.468646 3.841205 4.595012 4.223083 9 C 2.468646 2.855839 4.223084 4.595013 3.841204 10 C 1.563373 2.537189 3.540604 3.494021 2.563378 11 C 2.537189 1.563373 2.563379 3.494020 3.540601 12 C 2.968902 2.533726 2.962642 3.454718 3.514861 13 C 2.533726 2.968904 3.514867 3.454720 2.962639 14 H 1.094057 2.209412 3.169035 3.116348 2.130468 15 H 2.209412 1.094057 2.130468 3.116350 3.169037 16 H 3.484644 2.187636 2.855860 4.043100 4.375575 17 H 3.863193 3.314676 4.672652 5.568280 5.264499 18 H 3.314677 3.863193 5.264500 5.568281 4.672652 19 H 2.187636 3.484644 4.375578 4.043102 2.855860 20 H 2.782184 3.370594 3.492601 3.042821 2.605806 21 H 3.482558 3.964870 4.589217 4.522997 3.961722 22 H 3.370590 2.782184 2.605809 3.042816 3.492593 23 H 3.964869 3.482558 3.961724 4.522994 4.589211 6 7 8 9 10 6 O 0.000000 7 O 4.481851 0.000000 8 C 4.566298 5.181868 0.000000 9 C 5.181870 4.566296 1.338888 0.000000 10 C 4.643502 3.152637 2.401090 1.514280 0.000000 11 C 3.152641 4.643497 1.514280 2.401090 2.593338 12 C 3.551040 4.424907 2.478808 2.868218 2.540191 13 C 4.424917 3.551032 2.868217 2.478807 1.555480 14 H 4.296910 2.781887 3.293304 2.764425 2.183088 15 H 2.781886 4.296914 2.764422 3.293301 3.312315 16 H 3.027393 5.529830 2.188002 3.344317 3.685753 17 H 5.243045 6.240948 1.086562 2.145717 3.438141 18 H 6.240950 5.243044 2.145717 1.086562 2.278101 19 H 5.529835 3.027390 3.344317 2.188002 1.092702 20 H 4.391554 2.957694 3.869149 3.438361 2.187057 21 H 5.447917 4.384581 3.267248 2.748015 2.169842 22 H 2.957704 4.391541 3.438362 3.869149 3.298584 23 H 4.384589 5.447907 2.748016 3.267250 3.279923 11 12 13 14 15 11 C 0.000000 12 C 1.555480 0.000000 13 C 2.540191 1.555159 0.000000 14 H 3.312316 3.982013 3.483549 0.000000 15 H 2.183087 3.483549 3.982014 2.392886 0.000000 16 H 1.092702 2.196702 3.500847 4.190055 2.474576 17 H 2.278102 3.316110 3.869504 4.159968 3.344666 18 H 3.438141 3.869505 3.316109 3.344669 4.159965 19 H 3.685753 3.500847 2.196702 2.474575 4.190054 20 H 3.298586 2.204045 1.096053 3.756189 4.442422 21 H 3.279922 2.196516 1.094004 4.316070 4.920419 22 H 2.187057 1.096053 2.204045 4.442419 3.756190 23 H 2.169842 1.094004 2.196516 4.920420 4.316070 16 17 18 19 20 16 H 0.000000 17 H 2.511649 0.000000 18 H 4.304109 2.556962 0.000000 19 H 4.777925 4.304109 2.511649 0.000000 20 H 4.195920 4.902921 4.245787 2.524262 0.000000 21 H 4.172966 4.120062 3.318146 2.503561 1.755071 22 H 2.524263 4.245788 4.902921 4.195918 2.351196 23 H 2.503560 3.318148 4.120065 4.172968 2.926617 21 22 23 21 H 0.000000 22 H 2.926618 0.000000 23 H 2.332778 1.755071 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): 1.2703931 0.9123370 0.6765319 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.3267035779 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.35D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000566 0.000000 0.000167 Rot= 1.000000 0.000000 0.000164 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755661117 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-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= 6.06D-02 6.55D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.82D-04 3.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.43D-06 2.66D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.09D-09 1.36D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.35D-12 3.15D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.86D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000510 0.000012130 0.000256566 2 6 0.000000513 -0.000012158 0.000256556 3 6 0.000220360 0.000026387 -0.000003391 4 8 0.000717595 -0.000000003 -0.001311591 5 6 0.000220369 -0.000026395 -0.000003395 6 8 -0.000054990 -0.000026338 0.000319525 7 8 -0.000054917 0.000026321 0.000319491 8 6 0.000025422 0.000003671 -0.000132820 9 6 0.000025413 -0.000003645 -0.000132814 10 6 -0.000093456 -0.000004468 0.000102843 11 6 -0.000093436 0.000004474 0.000102830 12 6 -0.000378266 0.000007229 0.000101976 13 6 -0.000378271 -0.000007206 0.000101983 14 1 0.000000190 0.000006550 0.000019198 15 1 0.000000191 -0.000006554 0.000019196 16 1 -0.000008304 0.000000364 0.000008064 17 1 0.000012451 -0.000001763 -0.000021591 18 1 0.000012449 0.000001766 -0.000021591 19 1 -0.000008308 -0.000000364 0.000008065 20 1 -0.000049110 0.000004516 0.000016970 21 1 -0.000033648 0.000001553 -0.000011518 22 1 -0.000049111 -0.000004515 0.000016969 23 1 -0.000033646 -0.000001551 -0.000011520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311591 RMS 0.000210931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 59 Maximum DWI gradient std dev = 0.021227007 at pt 97 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27867 NET REACTION COORDINATE UP TO THIS POINT = 6.11366 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076248 -0.769902 -0.820417 2 6 0 0.076254 0.769904 -0.820414 3 6 0 1.380090 1.150435 -0.136861 4 8 0 2.061947 -0.000009 0.253562 5 6 0 1.380079 -1.150446 -0.136862 6 8 0 1.821705 2.241590 0.083824 7 8 0 1.821682 -2.241606 0.083823 8 6 0 -2.387193 0.669465 -0.733276 9 6 0 -2.387199 -0.669439 -0.733280 10 6 0 -1.183867 -1.296835 -0.060571 11 6 0 -1.183854 1.296845 -0.060564 12 6 0 -1.137674 0.777583 1.404780 13 6 0 -1.137682 -0.777582 1.404775 14 1 0 0.089707 -1.194536 -1.828800 15 1 0 0.089715 1.194543 -1.828795 16 1 0 -1.198588 2.389139 -0.086533 17 1 0 -3.179590 1.278456 -1.159743 18 1 0 -3.179603 -1.278420 -1.159750 19 1 0 -1.198611 -2.389128 -0.086547 20 1 0 -0.252309 -1.175568 1.913917 21 1 0 -2.007353 -1.166593 1.942581 22 1 0 -0.252295 1.175557 1.913922 23 1 0 -2.007339 1.166602 1.942589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539806 0.000000 3 C 2.419699 1.520538 0.000000 4 O 2.385198 2.385198 1.393155 0.000000 5 C 1.520538 2.419699 2.300880 1.393155 0.000000 6 O 3.596297 2.455627 1.197642 2.260817 3.427775 7 O 2.455627 3.596297 3.427775 2.260817 1.197642 8 C 2.854454 2.467033 3.844407 4.606180 4.226123 9 C 2.467034 2.854453 4.226124 4.606180 3.844407 10 C 1.562982 2.537061 3.545254 3.509379 2.569254 11 C 2.537061 1.562982 2.569254 3.509378 3.545251 12 C 2.969817 2.534791 2.975703 3.488198 3.526051 13 C 2.534791 2.969819 3.526056 3.488200 2.975701 14 H 1.094226 2.208177 3.166486 3.106904 2.128298 15 H 2.208178 1.094226 2.128298 3.106906 3.166488 16 H 3.484728 2.187630 2.861207 4.056450 4.379579 17 H 3.861527 3.312747 4.674758 5.577241 5.266539 18 H 3.312748 3.861526 5.266539 5.577242 4.674759 19 H 2.187630 3.484728 4.379582 4.056452 2.861207 20 H 2.783720 3.371851 3.504384 3.081314 2.621262 21 H 3.483234 3.965550 4.600812 4.557731 3.974801 22 H 3.371848 2.783719 2.621264 3.081309 3.504376 23 H 3.965549 3.483234 3.974802 4.557728 4.600807 6 7 8 9 10 6 O 0.000000 7 O 4.483195 0.000000 8 C 4.566624 5.182336 0.000000 9 C 5.182338 4.566623 1.338903 0.000000 10 C 4.644864 3.153849 2.401429 1.514653 0.000000 11 C 3.153851 4.644861 1.514653 2.401429 2.593680 12 C 3.556144 4.429245 2.478764 2.868185 2.540196 13 C 4.429253 3.556138 2.868185 2.478763 1.555312 14 H 4.297081 2.784640 3.287811 2.758796 2.181533 15 H 2.784638 4.297084 2.758794 3.287808 3.309923 16 H 3.028690 5.531261 2.188227 3.344544 3.686095 17 H 5.242809 6.240995 1.086572 2.145705 3.438490 18 H 6.240996 5.242809 2.145705 1.086572 2.278485 19 H 5.531265 3.028689 3.344544 2.188227 1.092701 20 H 4.396333 2.964307 3.869045 3.438252 2.186574 21 H 5.452741 4.390005 3.267354 2.748032 2.169726 22 H 2.964314 4.396321 3.438252 3.869045 3.298359 23 H 4.390010 5.452732 2.748034 3.267356 3.280134 11 12 13 14 15 11 C 0.000000 12 C 1.555312 0.000000 13 C 2.540197 1.555166 0.000000 14 H 3.309924 3.981426 3.483725 0.000000 15 H 2.181533 3.483725 3.981426 2.389078 0.000000 16 H 1.092701 2.196551 3.500833 4.187830 2.474320 17 H 2.278486 3.316183 3.869552 4.153509 3.338118 18 H 3.438490 3.869553 3.316183 3.338121 4.153505 19 H 3.686095 3.500833 2.196551 2.474320 4.187829 20 H 3.298360 2.204063 1.096132 3.758359 4.443230 21 H 3.280133 2.196679 1.094026 4.315293 4.918937 22 H 2.186574 1.096132 2.204063 4.443227 3.758359 23 H 2.169726 1.094026 2.196679 4.918938 4.315293 16 17 18 19 20 16 H 0.000000 17 H 2.511924 0.000000 18 H 4.304323 2.556876 0.000000 19 H 4.778267 4.304324 2.511924 0.000000 20 H 4.195758 4.902917 4.245828 2.523900 0.000000 21 H 4.173085 4.120294 3.318303 2.503201 1.755302 22 H 2.523901 4.245829 4.902917 4.195756 2.351125 23 H 2.503201 3.318305 4.120296 4.173086 2.926895 21 22 23 21 H 0.000000 22 H 2.926896 0.000000 23 H 2.333195 1.755302 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): 1.2701620 0.9094572 0.6747922 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 832.7920556372 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000479 0.000000 0.000136 Rot= 1.000000 0.000000 0.000153 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=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755754724 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 8.36D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.13D-02 6.58D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.82D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.38D-06 2.62D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.91D-09 1.39D-05. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.20D-12 3.15D-07. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.79D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000012928 0.000011031 0.000107957 2 6 0.000012929 -0.000011039 0.000107953 3 6 0.000142838 0.000032290 0.000019804 4 8 0.000226250 0.000000000 -0.000702798 5 6 0.000142838 -0.000032288 0.000019795 6 8 -0.000075656 -0.000089300 0.000189292 7 8 -0.000075626 0.000089276 0.000189263 8 6 0.000015417 0.000004221 -0.000054119 9 6 0.000015415 -0.000004218 -0.000054112 10 6 -0.000036362 -0.000000971 0.000044105 11 6 -0.000036357 0.000000975 0.000044092 12 6 -0.000145598 0.000005562 0.000042091 13 6 -0.000145598 -0.000005542 0.000042099 14 1 0.000002591 0.000003141 0.000008391 15 1 0.000002592 -0.000003143 0.000008391 16 1 -0.000003218 0.000000075 0.000003074 17 1 0.000009141 -0.000002516 -0.000006899 18 1 0.000009140 0.000002516 -0.000006898 19 1 -0.000003219 -0.000000075 0.000003075 20 1 -0.000024669 0.000003354 0.000004817 21 1 -0.000010553 0.000001575 -0.000007095 22 1 -0.000024668 -0.000003351 0.000004816 23 1 -0.000010553 -0.000001573 -0.000007096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702798 RMS 0.000105825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 104 Maximum DWI gradient std dev = 0.043669887 at pt 295 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27857 NET REACTION COORDINATE UP TO THIS POINT = 6.39223 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -612.679311 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07644 -6.39223 2 -0.07635 -6.11366 3 -0.07619 -5.83499 4 -0.07595 -5.55746 5 -0.07557 -5.29123 6 -0.07463 -5.01875 7 -0.07263 -4.74106 8 -0.06947 -4.46250 9 -0.06526 -4.18371 10 -0.06019 -3.90485 11 -0.05449 -3.62595 12 -0.04836 -3.34704 13 -0.04202 -3.06812 14 -0.03566 -2.78921 15 -0.02945 -2.51029 16 -0.02356 -2.23136 17 -0.01812 -1.95244 18 -0.01327 -1.67352 19 -0.00910 -1.39460 20 -0.00570 -1.11568 21 -0.00311 -0.83677 22 -0.00132 -0.55786 23 -0.00031 -0.27897 24 0.00000 0.00000 25 -0.00028 0.27896 26 -0.00103 0.55784 27 -0.00214 0.83673 28 -0.00350 1.11564 29 -0.00503 1.39454 30 -0.00665 1.67345 31 -0.00830 1.95236 32 -0.00995 2.23127 33 -0.01156 2.51019 34 -0.01311 2.78910 35 -0.01459 3.06802 36 -0.01599 3.34694 37 -0.01730 3.62586 38 -0.01851 3.90477 39 -0.01964 4.18369 40 -0.02068 4.46261 41 -0.02163 4.74152 42 -0.02251 5.02044 43 -0.02332 5.29936 44 -0.02405 5.57827 45 -0.02472 5.85719 46 -0.02532 6.13611 47 -0.02587 6.41503 48 -0.02636 6.69396 49 -0.02680 6.97289 50 -0.02720 7.25182 51 -0.02756 7.53074 52 -0.02788 7.80967 53 -0.02817 8.08860 54 -0.02842 8.36752 55 -0.02864 8.64645 56 -0.02884 8.92537 57 -0.02901 9.20429 58 -0.02915 9.48320 59 -0.02928 9.76209 60 -0.02939 10.04098 61 -0.02949 10.31984 62 -0.02957 10.59867 63 -0.02965 10.87747 64 -0.02972 11.15625 65 -0.02979 11.43503 66 -0.02985 11.71379 67 -0.02991 11.99257 68 -0.02996 12.27134 69 -0.03002 12.55004 70 -0.03007 12.82830 71 -0.03013 13.10540 72 -0.03020 13.38226 73 -0.03029 13.66023 74 -0.03041 13.93882 75 -0.03056 14.21760 76 -0.03072 14.49642 77 -0.03088 14.77524 78 -0.03105 15.05406 79 -0.03122 15.33288 80 -0.03138 15.61165 81 -0.03154 15.89031 82 -0.03167 16.16877 83 -0.03178 16.44704 84 -0.03188 16.72542 85 -0.03196 17.00403 86 -0.03204 17.28279 87 -0.03210 17.56160 88 -0.03216 17.84043 89 -0.03221 18.11925 90 -0.03225 18.39805 -------------------------------------------------------------------------- Total number of points: 89 Total number of gradient calculations: 90 Total number of Hessian calculations: 90 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076248 -0.769902 -0.820417 2 6 0 0.076254 0.769904 -0.820414 3 6 0 1.380090 1.150435 -0.136861 4 8 0 2.061947 -0.000009 0.253562 5 6 0 1.380079 -1.150446 -0.136862 6 8 0 1.821705 2.241590 0.083824 7 8 0 1.821682 -2.241606 0.083823 8 6 0 -2.387193 0.669465 -0.733276 9 6 0 -2.387199 -0.669439 -0.733280 10 6 0 -1.183867 -1.296835 -0.060571 11 6 0 -1.183854 1.296845 -0.060564 12 6 0 -1.137674 0.777583 1.404780 13 6 0 -1.137682 -0.777582 1.404775 14 1 0 0.089707 -1.194536 -1.828800 15 1 0 0.089715 1.194543 -1.828795 16 1 0 -1.198588 2.389139 -0.086533 17 1 0 -3.179590 1.278456 -1.159743 18 1 0 -3.179603 -1.278420 -1.159750 19 1 0 -1.198611 -2.389128 -0.086547 20 1 0 -0.252309 -1.175568 1.913917 21 1 0 -2.007353 -1.166593 1.942581 22 1 0 -0.252295 1.175557 1.913922 23 1 0 -2.007339 1.166602 1.942589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539806 0.000000 3 C 2.419699 1.520538 0.000000 4 O 2.385198 2.385198 1.393155 0.000000 5 C 1.520538 2.419699 2.300880 1.393155 0.000000 6 O 3.596297 2.455627 1.197642 2.260817 3.427775 7 O 2.455627 3.596297 3.427775 2.260817 1.197642 8 C 2.854454 2.467033 3.844407 4.606180 4.226123 9 C 2.467034 2.854453 4.226124 4.606180 3.844407 10 C 1.562982 2.537061 3.545254 3.509379 2.569254 11 C 2.537061 1.562982 2.569254 3.509378 3.545251 12 C 2.969817 2.534791 2.975703 3.488198 3.526051 13 C 2.534791 2.969819 3.526056 3.488200 2.975701 14 H 1.094226 2.208177 3.166486 3.106904 2.128298 15 H 2.208178 1.094226 2.128298 3.106906 3.166488 16 H 3.484728 2.187630 2.861207 4.056450 4.379579 17 H 3.861527 3.312747 4.674758 5.577241 5.266539 18 H 3.312748 3.861526 5.266539 5.577242 4.674759 19 H 2.187630 3.484728 4.379582 4.056452 2.861207 20 H 2.783720 3.371851 3.504384 3.081314 2.621262 21 H 3.483234 3.965550 4.600812 4.557731 3.974801 22 H 3.371848 2.783719 2.621264 3.081309 3.504376 23 H 3.965549 3.483234 3.974802 4.557728 4.600807 6 7 8 9 10 6 O 0.000000 7 O 4.483195 0.000000 8 C 4.566624 5.182336 0.000000 9 C 5.182338 4.566623 1.338903 0.000000 10 C 4.644864 3.153849 2.401429 1.514653 0.000000 11 C 3.153851 4.644861 1.514653 2.401429 2.593680 12 C 3.556144 4.429245 2.478764 2.868185 2.540196 13 C 4.429253 3.556138 2.868185 2.478763 1.555312 14 H 4.297081 2.784640 3.287811 2.758796 2.181533 15 H 2.784638 4.297084 2.758794 3.287808 3.309923 16 H 3.028690 5.531261 2.188227 3.344544 3.686095 17 H 5.242809 6.240995 1.086572 2.145705 3.438490 18 H 6.240996 5.242809 2.145705 1.086572 2.278485 19 H 5.531265 3.028689 3.344544 2.188227 1.092701 20 H 4.396333 2.964307 3.869045 3.438252 2.186574 21 H 5.452741 4.390005 3.267354 2.748032 2.169726 22 H 2.964314 4.396321 3.438252 3.869045 3.298359 23 H 4.390010 5.452732 2.748034 3.267356 3.280134 11 12 13 14 15 11 C 0.000000 12 C 1.555312 0.000000 13 C 2.540197 1.555166 0.000000 14 H 3.309924 3.981426 3.483725 0.000000 15 H 2.181533 3.483725 3.981426 2.389078 0.000000 16 H 1.092701 2.196551 3.500833 4.187830 2.474320 17 H 2.278486 3.316183 3.869552 4.153509 3.338118 18 H 3.438490 3.869553 3.316183 3.338121 4.153505 19 H 3.686095 3.500833 2.196551 2.474320 4.187829 20 H 3.298360 2.204063 1.096132 3.758359 4.443230 21 H 3.280133 2.196679 1.094026 4.315293 4.918937 22 H 2.186574 1.096132 2.204063 4.443227 3.758359 23 H 2.169726 1.094026 2.196679 4.918938 4.315293 16 17 18 19 20 16 H 0.000000 17 H 2.511924 0.000000 18 H 4.304323 2.556876 0.000000 19 H 4.778267 4.304324 2.511924 0.000000 20 H 4.195758 4.902917 4.245828 2.523900 0.000000 21 H 4.173085 4.120294 3.318303 2.503201 1.755302 22 H 2.523901 4.245829 4.902917 4.195756 2.351125 23 H 2.503201 3.318305 4.120296 4.173086 2.926895 21 22 23 21 H 0.000000 22 H 2.926896 0.000000 23 H 2.333195 1.755302 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): 1.2701620 0.9094572 0.6747922 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22039 -19.16118 -19.16117 -10.33619 -10.33617 Alpha occ. eigenvalues -- -10.22813 -10.22793 -10.21960 -10.21958 -10.20136 Alpha occ. eigenvalues -- -10.20088 -10.20070 -10.20052 -1.13828 -1.07382 Alpha occ. eigenvalues -- -1.03464 -0.89391 -0.79625 -0.78119 -0.75901 Alpha occ. eigenvalues -- -0.68862 -0.63776 -0.63499 -0.60881 -0.56761 Alpha occ. eigenvalues -- -0.54146 -0.51275 -0.51267 -0.48318 -0.46813 Alpha occ. eigenvalues -- -0.45978 -0.44030 -0.43853 -0.42658 -0.42148 Alpha occ. eigenvalues -- -0.40768 -0.40643 -0.40227 -0.37945 -0.37758 Alpha occ. eigenvalues -- -0.33386 -0.33007 -0.33002 -0.32220 -0.30394 Alpha occ. eigenvalues -- -0.27702 -0.26440 Alpha virt. eigenvalues -- -0.03131 -0.00767 0.00159 0.06850 0.09681 Alpha virt. eigenvalues -- 0.10846 0.12214 0.12624 0.14249 0.14497 Alpha virt. eigenvalues -- 0.15690 0.16533 0.17157 0.17864 0.18643 Alpha virt. eigenvalues -- 0.18885 0.20838 0.21300 0.22484 0.24750 Alpha virt. eigenvalues -- 0.24994 0.27242 0.33502 0.33990 0.34086 Alpha virt. eigenvalues -- 0.36479 0.39470 0.41752 0.45372 0.47278 Alpha virt. eigenvalues -- 0.49923 0.51983 0.53918 0.55474 0.57723 Alpha virt. eigenvalues -- 0.58141 0.59485 0.59964 0.61160 0.62188 Alpha virt. eigenvalues -- 0.62463 0.62599 0.63921 0.66055 0.67576 Alpha virt. eigenvalues -- 0.70140 0.70173 0.70216 0.74750 0.75668 Alpha virt. eigenvalues -- 0.77300 0.79163 0.80766 0.81535 0.82950 Alpha virt. eigenvalues -- 0.83096 0.83492 0.84060 0.85505 0.85873 Alpha virt. eigenvalues -- 0.86020 0.87637 0.89116 0.90565 0.94595 Alpha virt. eigenvalues -- 0.94834 0.97431 0.98040 1.00696 1.01590 Alpha virt. eigenvalues -- 1.02244 1.06395 1.07400 1.07740 1.11101 Alpha virt. eigenvalues -- 1.12740 1.17653 1.19851 1.22411 1.24088 Alpha virt. eigenvalues -- 1.28618 1.32977 1.36185 1.39477 1.39701 Alpha virt. eigenvalues -- 1.45460 1.48119 1.52753 1.56681 1.60598 Alpha virt. eigenvalues -- 1.60831 1.62957 1.66441 1.67653 1.68184 Alpha virt. eigenvalues -- 1.70391 1.71787 1.72532 1.72824 1.76156 Alpha virt. eigenvalues -- 1.76687 1.77681 1.78830 1.80787 1.84468 Alpha virt. eigenvalues -- 1.85491 1.86626 1.88168 1.89163 1.89922 Alpha virt. eigenvalues -- 1.94954 1.97509 1.99065 1.99709 2.00346 Alpha virt. eigenvalues -- 2.02515 2.04228 2.05560 2.05577 2.11044 Alpha virt. eigenvalues -- 2.14132 2.17212 2.20714 2.22265 2.24591 Alpha virt. eigenvalues -- 2.26566 2.31788 2.33421 2.34515 2.38542 Alpha virt. eigenvalues -- 2.41854 2.44110 2.44593 2.45716 2.49445 Alpha virt. eigenvalues -- 2.53422 2.58754 2.60807 2.61824 2.64835 Alpha virt. eigenvalues -- 2.66081 2.69576 2.71671 2.73148 2.73678 Alpha virt. eigenvalues -- 2.74109 2.80514 2.81179 2.84865 2.88811 Alpha virt. eigenvalues -- 2.95511 2.98727 3.00652 3.13728 3.22294 Alpha virt. eigenvalues -- 4.04489 4.11717 4.12401 4.23875 4.25298 Alpha virt. eigenvalues -- 4.34662 4.41093 4.42969 4.52463 4.59450 Alpha virt. eigenvalues -- 4.64302 4.87537 4.98302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.426848 0.241750 -0.040138 -0.090985 0.281876 0.003336 2 C 0.241750 5.426847 0.281876 -0.090984 -0.040138 -0.074811 3 C -0.040138 0.281876 4.386580 0.207582 -0.014846 0.598785 4 O -0.090985 -0.090984 0.207582 8.339094 0.207583 -0.064845 5 C 0.281876 -0.040138 -0.014846 0.207583 4.386580 -0.000020 6 O 0.003336 -0.074811 0.598785 -0.064845 -0.000020 7.970004 7 O -0.074811 0.003336 -0.000020 -0.064845 0.598785 -0.000031 8 C -0.027329 -0.038595 0.003909 -0.000121 0.000897 0.000077 9 C -0.038595 -0.027329 0.000897 -0.000121 0.003909 -0.000008 10 C 0.341996 -0.036167 0.000233 -0.000053 -0.024686 -0.000014 11 C -0.036167 0.341996 -0.024686 -0.000053 0.000233 0.001972 12 C -0.022888 -0.039564 -0.006786 0.001129 0.001717 -0.002632 13 C -0.039564 -0.022888 0.001717 0.001129 -0.006786 0.000039 14 H 0.357096 -0.028878 0.003720 0.001936 -0.028497 -0.000035 15 H -0.028878 0.357097 -0.028497 0.001936 0.003720 -0.000851 16 H 0.005682 -0.040551 -0.002333 0.000088 -0.000077 0.003681 17 H 0.000051 0.003117 -0.000113 0.000000 0.000011 0.000001 18 H 0.003117 0.000051 0.000011 0.000000 -0.000113 0.000000 19 H -0.040551 0.005682 -0.000077 0.000088 -0.002333 0.000001 20 H -0.010608 0.001853 -0.000579 -0.000545 0.010042 -0.000003 21 H 0.005477 0.000131 -0.000043 0.000019 0.000105 -0.000001 22 H 0.001853 -0.010608 0.010042 -0.000545 -0.000579 0.001605 23 H 0.000131 0.005477 0.000105 0.000019 -0.000043 -0.000008 7 8 9 10 11 12 1 C -0.074811 -0.027329 -0.038595 0.341996 -0.036167 -0.022888 2 C 0.003336 -0.038595 -0.027329 -0.036167 0.341996 -0.039564 3 C -0.000020 0.003909 0.000897 0.000233 -0.024686 -0.006786 4 O -0.064845 -0.000121 -0.000121 -0.000053 -0.000053 0.001129 5 C 0.598785 0.000897 0.003909 -0.024686 0.000233 0.001717 6 O -0.000031 0.000077 -0.000008 -0.000014 0.001972 -0.002632 7 O 7.970005 -0.000008 0.000077 0.001972 -0.000014 0.000039 8 C -0.000008 4.941295 0.662985 -0.045076 0.382658 -0.036188 9 C 0.000077 0.662985 4.941295 0.382658 -0.045076 -0.031639 10 C 0.001972 -0.045076 0.382658 4.932555 -0.002919 -0.040059 11 C -0.000014 0.382658 -0.045076 -0.002919 4.932555 0.373510 12 C 0.000039 -0.036188 -0.031639 -0.040059 0.373510 5.103612 13 C -0.002632 -0.031639 -0.036188 0.373511 -0.040059 0.344679 14 H -0.000851 0.000362 -0.003667 -0.024709 0.002374 0.000052 15 H -0.000035 -0.003667 0.000362 0.002374 -0.024709 0.004909 16 H 0.000001 -0.032792 0.006236 -0.000110 0.371817 -0.037277 17 H 0.000000 0.369381 -0.045097 0.005425 -0.045133 0.003503 18 H 0.000001 -0.045097 0.369381 -0.045133 0.005425 -0.000170 19 H 0.003681 0.006236 -0.032792 0.371817 -0.000110 0.005093 20 H 0.001605 0.000995 0.004603 -0.031885 0.001182 -0.032602 21 H -0.000008 0.001935 -0.003987 -0.030660 0.001423 -0.029372 22 H -0.000003 0.004603 0.000995 0.001182 -0.031885 0.364664 23 H -0.000001 -0.003987 0.001935 0.001423 -0.030660 0.371821 13 14 15 16 17 18 1 C -0.039564 0.357096 -0.028878 0.005682 0.000051 0.003117 2 C -0.022888 -0.028878 0.357097 -0.040551 0.003117 0.000051 3 C 0.001717 0.003720 -0.028497 -0.002333 -0.000113 0.000011 4 O 0.001129 0.001936 0.001936 0.000088 0.000000 0.000000 5 C -0.006786 -0.028497 0.003720 -0.000077 0.000011 -0.000113 6 O 0.000039 -0.000035 -0.000851 0.003681 0.000001 0.000000 7 O -0.002632 -0.000851 -0.000035 0.000001 0.000000 0.000001 8 C -0.031639 0.000362 -0.003667 -0.032792 0.369381 -0.045097 9 C -0.036188 -0.003667 0.000362 0.006236 -0.045097 0.369381 10 C 0.373511 -0.024709 0.002374 -0.000110 0.005425 -0.045133 11 C -0.040059 0.002374 -0.024709 0.371817 -0.045133 0.005425 12 C 0.344679 0.000052 0.004909 -0.037277 0.003503 -0.000170 13 C 5.103612 0.004909 0.000052 0.005093 -0.000170 0.003503 14 H 0.004909 0.539855 -0.006509 -0.000129 -0.000009 0.000676 15 H 0.000052 -0.006509 0.539855 -0.003529 0.000676 -0.000009 16 H 0.005093 -0.000129 -0.003529 0.582321 -0.005368 -0.000123 17 H -0.000170 -0.000009 0.000676 -0.005368 0.579865 -0.006432 18 H 0.003503 0.000676 -0.000009 -0.000123 -0.006432 0.579865 19 H -0.037277 -0.003529 -0.000129 -0.000001 -0.000123 -0.005368 20 H 0.364664 0.000081 -0.000015 -0.000129 0.000018 -0.000169 21 H 0.371821 -0.000149 0.000012 -0.000138 -0.000011 0.000543 22 H -0.032602 -0.000015 0.000081 -0.001332 -0.000169 0.000018 23 H -0.029372 0.000012 -0.000149 -0.002658 0.000543 -0.000011 19 20 21 22 23 1 C -0.040551 -0.010608 0.005477 0.001853 0.000131 2 C 0.005682 0.001853 0.000131 -0.010608 0.005477 3 C -0.000077 -0.000579 -0.000043 0.010042 0.000105 4 O 0.000088 -0.000545 0.000019 -0.000545 0.000019 5 C -0.002333 0.010042 0.000105 -0.000579 -0.000043 6 O 0.000001 -0.000003 -0.000001 0.001605 -0.000008 7 O 0.003681 0.001605 -0.000008 -0.000003 -0.000001 8 C 0.006236 0.000995 0.001935 0.004603 -0.003987 9 C -0.032792 0.004603 -0.003987 0.000995 0.001935 10 C 0.371817 -0.031885 -0.030660 0.001182 0.001423 11 C -0.000110 0.001182 0.001423 -0.031885 -0.030660 12 C 0.005093 -0.032602 -0.029372 0.364664 0.371821 13 C -0.037277 0.364664 0.371821 -0.032602 -0.029372 14 H -0.003529 0.000081 -0.000149 -0.000015 0.000012 15 H -0.000129 -0.000015 0.000012 0.000081 -0.000149 16 H -0.000001 -0.000129 -0.000138 -0.001332 -0.002658 17 H -0.000123 0.000018 -0.000011 -0.000169 0.000543 18 H -0.005368 -0.000169 0.000543 0.000018 -0.000011 19 H 0.582321 -0.001332 -0.002658 -0.000129 -0.000138 20 H -0.001332 0.565566 -0.032914 -0.007222 0.003828 21 H -0.002658 -0.032914 0.569817 0.003828 -0.010129 22 H -0.000129 -0.007222 0.003828 0.565566 -0.032914 23 H -0.000138 0.003828 -0.010129 -0.032914 0.569817 Mulliken charges: 1 1 C -0.218701 2 C -0.218701 3 C 0.622660 4 O -0.447506 5 C 0.622660 6 O -0.436242 7 O -0.436242 8 C -0.110836 9 C -0.110836 10 C -0.133676 11 C -0.133676 12 C -0.295551 13 C -0.295551 14 H 0.185905 15 H 0.185905 16 H 0.151630 17 H 0.140037 18 H 0.140037 19 H 0.151630 20 H 0.163568 21 H 0.154959 22 H 0.163567 23 H 0.154959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032795 2 C -0.032795 3 C 0.622660 4 O -0.447506 5 C 0.622660 6 O -0.436242 7 O -0.436242 8 C 0.029201 9 C 0.029201 10 C 0.017954 11 C 0.017954 12 C 0.022975 13 C 0.022975 APT charges: 1 1 C -0.483699 2 C -0.483699 3 C -0.387876 4 O -0.138835 5 C -0.387875 6 O 0.426013 7 O 0.426011 8 C -0.604066 9 C -0.604065 10 C -0.650849 11 C -0.650849 12 C -0.892271 13 C -0.892272 14 H 0.514888 15 H 0.514888 16 H 0.514789 17 H 0.691084 18 H 0.691084 19 H 0.514789 20 H 0.350041 21 H 0.591365 22 H 0.350041 23 H 0.591365 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031188 2 C 0.031188 3 C -0.387876 4 O -0.138835 5 C -0.387875 6 O 0.426013 7 O 0.426011 8 C 0.087018 9 C 0.087018 10 C -0.136060 11 C -0.136060 12 C 0.049134 13 C 0.049134 Electronic spatial extent (au): = 1832.7893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5235 Y= 0.0000 Z= -1.4845 Tot= 4.7608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.4104 YY= -82.5486 ZZ= -70.3042 XY= 0.0000 XZ= -2.2129 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6560 YY= -4.7942 ZZ= 7.4502 XY= 0.0000 XZ= -2.2129 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2313 YYY= 0.0003 ZZZ= -1.3189 XYY= -19.8252 XXY= -0.0002 XXZ= -8.5548 XZZ= 13.1325 YZZ= -0.0001 YYZ= -4.3743 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1197.8317 YYYY= -841.1392 ZZZZ= -366.9067 XXXY= 0.0002 XXXZ= -5.1578 YYYX= 0.0007 YYYZ= 0.0000 ZZZX= -15.7573 ZZZY= 0.0001 XXYY= -357.5474 XXZZ= -248.8794 YYZZ= -182.8818 XXYZ= 0.0000 YYXZ= -3.5840 ZZXY= 0.0002 N-N= 8.327920556372D+02 E-N=-3.092856213888D+03 KE= 6.072058156097D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 138.523 0.000 191.006 11.128 0.000 116.505 This type of calculation cannot be archived. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 1 days 20 hours 50 minutes 53.3 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 18:28:58 2014.