Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10006147/Gau-7539.inp" -scrdir="/home/scan-user-1/run/10006147/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 30-Nov-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.931810.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=50,calcall) b3lyp/6-31g(d) geom=(connectivity) genchk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=3,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=3,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70142 2.33301 0.70175 C -0.09991 1.4105 1.36725 C -0.09991 1.4105 -1.36725 C 0.70142 2.33301 -0.70175 H 1.47933 2.87013 1.23976 H 1.47933 2.87013 -1.23976 C -1.44417 1.03503 0.77919 H -1.7921 0.08034 1.18326 H -2.16137 1.78371 1.14052 C -1.44417 1.03503 -0.77919 H -1.7921 0.08034 -1.18326 H -2.16137 1.78371 -1.14052 H 0.00413 1.28454 -2.44238 H 0.00413 1.28454 2.44238 C 1.11309 -0.41388 -0.69893 H 1.93398 -0.12688 -1.33959 C 1.11309 -0.41388 0.69893 H 1.93398 -0.12688 1.33959 C 0.19379 -1.4864 -1.1386 C 0.19379 -1.4864 1.1386 O -0.07724 -1.87716 -2.24268 O -0.07724 -1.87716 2.24268 O -0.40785 -2.03605 0. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701420 2.333010 0.701751 2 6 0 -0.099915 1.410502 1.367247 3 6 0 -0.099915 1.410502 -1.367247 4 6 0 0.701420 2.333010 -0.701751 5 1 0 1.479328 2.870128 1.239758 6 1 0 1.479328 2.870128 -1.239758 7 6 0 -1.444170 1.035033 0.779192 8 1 0 -1.792105 0.080335 1.183264 9 1 0 -2.161371 1.783706 1.140524 10 6 0 -1.444170 1.035033 -0.779192 11 1 0 -1.792105 0.080335 -1.183264 12 1 0 -2.161371 1.783706 -1.140524 13 1 0 0.004131 1.284538 -2.442380 14 1 0 0.004131 1.284538 2.442380 15 6 0 1.113095 -0.413877 -0.698927 16 1 0 1.933982 -0.126881 -1.339586 17 6 0 1.113095 -0.413877 0.698927 18 1 0 1.933982 -0.126881 1.339586 19 6 0 0.193789 -1.486398 -1.138601 20 6 0 0.193789 -1.486398 1.138601 21 8 0 -0.077236 -1.877156 -2.242682 22 8 0 -0.077236 -1.877156 2.242682 23 8 0 -0.407850 -2.036048 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391418 0.000000 3 C 2.402896 2.734494 0.000000 4 C 1.403501 2.402896 1.391418 0.000000 5 H 1.087699 2.154245 3.379496 2.159419 0.000000 6 H 2.159419 3.379496 2.154245 1.087699 2.479515 7 C 2.508843 1.514532 2.560312 2.912299 3.482317 8 H 3.394711 2.160254 3.337358 3.852984 4.299815 9 H 2.947852 2.107199 3.267690 3.448374 3.800638 10 C 2.912299 2.560312 1.514532 2.508843 3.998821 11 H 3.852984 3.337358 2.160254 3.394711 4.935205 12 H 3.448374 3.267690 2.107199 2.947852 4.483385 13 H 3.386895 3.813128 1.087476 2.148324 4.271819 14 H 2.148324 1.087476 3.813128 3.386895 2.477217 15 C 3.110749 3.011448 2.290502 2.777565 3.831098 16 H 3.425978 3.718498 2.549715 2.824377 3.980174 17 C 2.777565 2.290502 3.011448 3.110749 3.348330 18 H 2.824377 2.549715 3.718498 3.425978 3.032942 19 C 4.269949 3.841558 2.920714 3.877680 5.127234 20 C 3.877680 2.920714 3.841558 4.269949 4.543365 21 O 5.196295 4.882704 3.402293 4.550415 6.089909 22 O 4.550415 3.402293 4.882704 5.196295 5.095631 23 O 4.561973 3.720604 3.720604 4.561973 5.400834 6 7 8 9 10 6 H 0.000000 7 C 3.998821 0.000000 8 H 4.935205 1.093518 0.000000 9 H 4.483385 1.097930 1.743461 0.000000 10 C 3.482317 1.558383 2.209919 2.181788 0.000000 11 H 4.299815 2.209919 2.366529 2.904793 1.093518 12 H 3.800638 2.181788 2.904793 2.281049 1.097930 13 H 2.477217 3.540954 4.221595 4.216132 2.219465 14 H 4.271819 2.219465 2.502387 2.575538 3.540954 15 C 3.348330 3.289951 3.496723 4.351445 2.940304 16 H 3.032942 4.153453 4.504601 5.154921 3.616075 17 C 3.831098 2.940304 2.986472 3.968187 3.289951 18 H 3.980174 3.616075 3.735117 4.523482 4.153453 19 C 4.543365 3.566295 3.433582 4.629771 3.028152 20 C 5.127234 3.028152 2.529906 4.029934 3.566295 21 O 5.095631 4.413738 4.302285 5.402927 3.534284 22 O 6.089909 3.534284 2.809789 4.354341 4.413738 23 O 5.400834 3.333563 2.792016 4.355015 3.333563 11 12 13 14 15 11 H 0.000000 12 H 1.743461 0.000000 13 H 2.502387 2.575538 0.000000 14 H 4.221595 4.216132 4.884760 0.000000 15 C 2.986472 3.968187 2.674704 3.739281 0.000000 16 H 3.735117 4.523482 2.632980 4.474337 1.080124 17 C 3.496723 4.351445 3.739281 2.674704 1.397853 18 H 4.504601 5.154921 4.474337 2.632980 2.216248 19 C 2.529906 4.029934 3.068208 4.531830 1.479439 20 C 3.433582 4.629771 4.531830 3.068208 2.317743 21 O 2.809789 4.354341 3.169039 5.652675 2.437469 22 O 4.302285 5.402927 5.652675 3.169039 3.494444 23 O 2.792016 4.355015 4.142613 4.142613 2.330925 16 17 18 19 20 16 H 0.000000 17 C 2.216248 0.000000 18 H 2.679172 1.080124 0.000000 19 C 2.217421 2.317743 3.319333 0.000000 20 C 3.319333 1.479439 2.217421 2.277203 0.000000 21 O 2.814968 3.494444 4.465547 1.202140 3.414561 22 O 4.465547 2.437469 2.814968 3.414561 1.202140 23 O 3.305085 2.330925 3.305085 1.400178 1.400178 21 22 23 21 O 0.000000 22 O 4.485364 0.000000 23 O 2.272482 2.272482 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1958892 0.8575850 0.6605801 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1576043597 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310955 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.73D-02 3.87D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-07 6.67D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-10 2.68D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.14D-13 6.85D-08. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.82D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 402 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32737 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22480 -10.22426 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81606 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62133 -0.61582 -0.57097 Alpha occ. eigenvalues -- -0.53391 -0.50646 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45480 -0.44231 -0.43983 -0.43600 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36850 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24217 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03436 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11363 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15047 0.17168 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21327 0.21437 0.22503 0.24408 Alpha virt. eigenvalues -- 0.27107 0.27931 0.32354 0.32747 0.39010 Alpha virt. eigenvalues -- 0.40195 0.42381 0.44882 0.45758 0.46692 Alpha virt. eigenvalues -- 0.49411 0.51154 0.52323 0.53601 0.54193 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58960 0.60041 0.60795 Alpha virt. eigenvalues -- 0.61604 0.63703 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69910 0.69962 0.73254 0.76276 0.76493 Alpha virt. eigenvalues -- 0.77485 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82585 0.83833 0.84026 0.85383 0.86170 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89330 0.91079 0.93355 Alpha virt. eigenvalues -- 0.94485 0.97565 0.98515 0.99970 1.00643 Alpha virt. eigenvalues -- 1.03238 1.07037 1.07683 1.10060 1.10349 Alpha virt. eigenvalues -- 1.13318 1.16464 1.17527 1.21530 1.22877 Alpha virt. eigenvalues -- 1.24037 1.27619 1.33207 1.35506 1.38808 Alpha virt. eigenvalues -- 1.38848 1.39694 1.43769 1.47160 1.47351 Alpha virt. eigenvalues -- 1.48136 1.50628 1.51630 1.60114 1.62364 Alpha virt. eigenvalues -- 1.68555 1.70750 1.71616 1.73488 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78512 1.80425 1.80957 1.83287 Alpha virt. eigenvalues -- 1.84633 1.85158 1.85175 1.87088 1.89814 Alpha virt. eigenvalues -- 1.94857 1.95138 1.95989 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04134 2.04611 2.06699 2.09129 2.09855 Alpha virt. eigenvalues -- 2.14606 2.15950 2.22486 2.22935 2.25724 Alpha virt. eigenvalues -- 2.25854 2.28490 2.29265 2.30832 2.36271 Alpha virt. eigenvalues -- 2.36519 2.40349 2.42315 2.44867 2.50039 Alpha virt. eigenvalues -- 2.52765 2.55813 2.58302 2.62663 2.64353 Alpha virt. eigenvalues -- 2.65717 2.65992 2.67466 2.69510 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81561 2.82336 2.90360 2.91248 Alpha virt. eigenvalues -- 2.99701 3.02484 3.09359 3.14508 3.23546 Alpha virt. eigenvalues -- 4.04687 4.11118 4.12090 4.20147 4.28987 Alpha virt. eigenvalues -- 4.29795 4.37616 4.39942 4.48842 4.55249 Alpha virt. eigenvalues -- 4.58705 4.73809 4.97429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899115 0.538831 -0.039104 0.514801 0.370491 -0.047982 2 C 0.538831 4.979782 -0.022516 -0.039104 -0.048884 0.005576 3 C -0.039104 -0.022516 4.979782 0.538831 0.005576 -0.048884 4 C 0.514801 -0.039104 0.538831 4.899115 -0.047982 0.370491 5 H 0.370491 -0.048884 0.005576 -0.047982 0.585935 -0.006811 6 H -0.047982 0.005576 -0.048884 0.370491 -0.006811 0.585935 7 C -0.031819 0.381301 -0.033535 -0.029365 0.005150 -0.000144 8 H 0.003526 -0.031109 0.001458 0.000809 -0.000168 0.000013 9 H -0.006106 -0.038413 0.001986 0.001710 -0.000045 -0.000004 10 C -0.029365 -0.033535 0.381301 -0.031819 -0.000144 0.005150 11 H 0.000809 0.001458 -0.031109 0.003526 0.000013 -0.000168 12 H 0.001710 0.001986 -0.038413 -0.006106 -0.000004 -0.000045 13 H 0.006560 0.000205 0.364986 -0.039223 -0.000125 -0.006820 14 H -0.039223 0.364986 0.000205 0.006560 -0.006820 -0.000125 15 C -0.028565 -0.016544 0.099057 -0.010268 -0.000162 0.000790 16 H -0.000017 0.000915 -0.010207 -0.004738 -0.000002 0.000776 17 C -0.010268 0.099057 -0.016544 -0.028565 0.000790 -0.000162 18 H -0.004738 -0.010207 0.000915 -0.000017 0.000776 -0.000002 19 C 0.000411 -0.000146 -0.001988 0.000629 0.000006 -0.000021 20 C 0.000629 -0.001988 -0.000146 0.000411 -0.000021 0.000006 21 O 0.000003 0.000013 -0.000622 0.000156 0.000000 -0.000001 22 O 0.000156 -0.000622 0.000013 0.000003 -0.000001 0.000000 23 O -0.000002 -0.001345 -0.001345 -0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.031819 0.003526 -0.006106 -0.029365 0.000809 0.001710 2 C 0.381301 -0.031109 -0.038413 -0.033535 0.001458 0.001986 3 C -0.033535 0.001458 0.001986 0.381301 -0.031109 -0.038413 4 C -0.029365 0.000809 0.001710 -0.031819 0.003526 -0.006106 5 H 0.005150 -0.000168 -0.000045 -0.000144 0.000013 -0.000004 6 H -0.000144 0.000013 -0.000004 0.005150 -0.000168 -0.000045 7 C 5.081256 0.360091 0.376821 0.321506 -0.026269 -0.032832 8 H 0.360091 0.544456 -0.035936 -0.026269 -0.008525 0.003827 9 H 0.376821 -0.035936 0.572294 -0.032832 0.003827 -0.012213 10 C 0.321506 -0.026269 -0.032832 5.081256 0.360091 0.376821 11 H -0.026269 -0.008525 0.003827 0.360091 0.544456 -0.035936 12 H -0.032832 0.003827 -0.012213 0.376821 -0.035936 0.572294 13 H 0.004806 -0.000129 -0.000103 -0.045515 -0.000899 -0.000810 14 H -0.045515 -0.000899 -0.000810 0.004806 -0.000129 -0.000103 15 C -0.009486 0.000913 0.000118 -0.004647 -0.008216 0.001865 16 H 0.000096 -0.000021 0.000005 0.000908 0.000148 -0.000035 17 C -0.004647 -0.008216 0.001865 -0.009486 0.000913 0.000118 18 H 0.000908 0.000148 -0.000035 0.000096 -0.000021 0.000005 19 C 0.000600 -0.000192 -0.000058 -0.004082 0.007959 0.000185 20 C -0.004082 0.007959 0.000185 0.000600 -0.000192 -0.000058 21 O 0.000024 -0.000013 -0.000001 -0.003705 0.004244 -0.000021 22 O -0.003705 0.004244 -0.000021 0.000024 -0.000013 -0.000001 23 O 0.001220 -0.000003 0.000040 0.001220 -0.000003 0.000040 13 14 15 16 17 18 1 C 0.006560 -0.039223 -0.028565 -0.000017 -0.010268 -0.004738 2 C 0.000205 0.364986 -0.016544 0.000915 0.099057 -0.010207 3 C 0.364986 0.000205 0.099057 -0.010207 -0.016544 0.000915 4 C -0.039223 0.006560 -0.010268 -0.004738 -0.028565 -0.000017 5 H -0.000125 -0.006820 -0.000162 -0.000002 0.000790 0.000776 6 H -0.006820 -0.000125 0.000790 0.000776 -0.000162 -0.000002 7 C 0.004806 -0.045515 -0.009486 0.000096 -0.004647 0.000908 8 H -0.000129 -0.000899 0.000913 -0.000021 -0.008216 0.000148 9 H -0.000103 -0.000810 0.000118 0.000005 0.001865 -0.000035 10 C -0.045515 0.004806 -0.004647 0.000908 -0.009486 0.000096 11 H -0.000899 -0.000129 -0.008216 0.000148 0.000913 -0.000021 12 H -0.000810 -0.000103 0.001865 -0.000035 0.000118 0.000005 13 H 0.562662 -0.000003 -0.011803 -0.000684 0.001322 -0.000033 14 H -0.000003 0.562662 0.001322 -0.000033 -0.011803 -0.000684 15 C -0.011803 0.001322 5.385471 0.365872 0.356853 -0.031307 16 H -0.000684 -0.000033 0.365872 0.528287 -0.031307 -0.002777 17 C 0.001322 -0.011803 0.356853 -0.031307 5.385471 0.365872 18 H -0.000033 -0.000684 -0.031307 -0.002777 0.365872 0.528287 19 C -0.000329 -0.000007 0.327330 -0.029700 -0.029129 0.004091 20 C -0.000007 -0.000329 -0.029129 0.004091 0.327330 -0.029700 21 O 0.002157 0.000000 -0.074050 0.000190 0.003832 -0.000034 22 O 0.000000 0.002157 0.003832 -0.000034 -0.074050 0.000190 23 O 0.000042 0.000042 -0.098231 0.002656 -0.098231 0.002656 19 20 21 22 23 1 C 0.000411 0.000629 0.000003 0.000156 -0.000002 2 C -0.000146 -0.001988 0.000013 -0.000622 -0.001345 3 C -0.001988 -0.000146 -0.000622 0.000013 -0.001345 4 C 0.000629 0.000411 0.000156 0.000003 -0.000002 5 H 0.000006 -0.000021 0.000000 -0.000001 0.000000 6 H -0.000021 0.000006 -0.000001 0.000000 0.000000 7 C 0.000600 -0.004082 0.000024 -0.003705 0.001220 8 H -0.000192 0.007959 -0.000013 0.004244 -0.000003 9 H -0.000058 0.000185 -0.000001 -0.000021 0.000040 10 C -0.004082 0.000600 -0.003705 0.000024 0.001220 11 H 0.007959 -0.000192 0.004244 -0.000013 -0.000003 12 H 0.000185 -0.000058 -0.000021 -0.000001 0.000040 13 H -0.000329 -0.000007 0.002157 0.000000 0.000042 14 H -0.000007 -0.000329 0.000000 0.002157 0.000042 15 C 0.327330 -0.029129 -0.074050 0.003832 -0.098231 16 H -0.029700 0.004091 0.000190 -0.000034 0.002656 17 C -0.029129 0.327330 0.003832 -0.074050 -0.098231 18 H 0.004091 -0.029700 -0.000034 0.000190 0.002656 19 C 4.324100 -0.024540 0.590957 -0.000008 0.209111 20 C -0.024540 4.324100 -0.000008 0.590957 0.209111 21 O 0.590957 -0.000008 7.998468 -0.000030 -0.063851 22 O -0.000008 0.590957 -0.000030 7.998468 -0.063851 23 O 0.209111 0.209111 -0.063851 -0.063851 8.376147 Mulliken charges: 1 1 C -0.099852 2 C -0.129698 3 C -0.129698 4 C -0.099852 5 H 0.142430 6 H 0.142430 7 C -0.312381 8 H 0.184036 9 H 0.167728 10 C -0.312381 11 H 0.184036 12 H 0.167728 13 H 0.163741 14 H 0.163741 15 C -0.221015 16 H 0.175611 17 C -0.221015 18 H 0.175611 19 C 0.624819 20 C 0.624819 21 O -0.457709 22 O -0.457709 23 O -0.475422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042578 2 C 0.034044 3 C 0.034044 4 C 0.042578 7 C 0.039383 10 C 0.039383 15 C -0.045404 17 C -0.045404 19 C 0.624819 20 C 0.624819 21 O -0.457709 22 O -0.457709 23 O -0.475422 APT charges: 1 1 C -0.405811 2 C -0.683128 3 C -0.683128 4 C -0.405811 5 H 0.628175 6 H 0.628175 7 C -0.897980 8 H 0.340584 9 H 0.603495 10 C -0.897980 11 H 0.340584 12 H 0.603495 13 H 0.509135 14 H 0.509135 15 C -0.585389 16 H 0.550621 17 C -0.585389 18 H 0.550621 19 C -0.354265 20 C -0.354265 21 O 0.386530 22 O 0.386530 23 O -0.183936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.222364 2 C -0.173993 3 C -0.173993 4 C 0.222364 7 C 0.046098 10 C 0.046098 15 C -0.034767 17 C -0.034767 19 C -0.354265 20 C -0.354265 21 O 0.386530 22 O 0.386530 23 O -0.183936 Electronic spatial extent (au): = 1898.0286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6312 Y= 5.3052 Z= 0.0000 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4201 YY= -81.4283 ZZ= -81.7953 XY= -1.7991 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7945 YY= -4.2137 ZZ= -4.5807 XY= -1.7991 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8617 YYY= 0.6056 ZZZ= 0.0000 XYY= 10.7825 XXY= -0.2119 XXZ= 0.0000 XZZ= 4.0835 YZZ= 26.9257 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.8768 YYYY= -1250.0403 ZZZZ= -844.9373 XXXY= 4.2245 XXXZ= 0.0000 YYYX= 8.2056 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -253.6151 XXZZ= -189.1892 YYZZ= -374.7469 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9367 N-N= 8.141576043597D+02 E-N=-3.055668085759D+03 KE= 6.071044878289D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 134.563 7.545 224.841 0.000 0.000 242.564 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008674 -0.000018313 -0.000052585 2 6 0.000000299 0.000013549 0.000014788 3 6 0.000000299 0.000013549 -0.000014788 4 6 0.000008674 -0.000018313 0.000052585 5 1 -0.000003850 0.000003592 0.000004009 6 1 -0.000003850 0.000003592 -0.000004009 7 6 0.000004599 0.000010211 -0.000003438 8 1 0.000000614 -0.000002802 0.000000015 9 1 -0.000003092 -0.000002441 0.000001597 10 6 0.000004599 0.000010211 0.000003438 11 1 0.000000614 -0.000002802 -0.000000015 12 1 -0.000003092 -0.000002441 -0.000001597 13 1 0.000005715 -0.000008262 0.000009814 14 1 0.000005715 -0.000008263 -0.000009814 15 6 -0.000000455 0.000003542 -0.000052776 16 1 -0.000004364 -0.000003683 -0.000003671 17 6 -0.000000455 0.000003542 0.000052776 18 1 -0.000004364 -0.000003683 0.000003671 19 6 0.000005623 0.000001758 0.000007294 20 6 0.000005623 0.000001758 -0.000007294 21 8 -0.000007818 0.000005005 0.000004183 22 8 -0.000007818 0.000005005 -0.000004183 23 8 -0.000011889 -0.000004312 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052776 RMS 0.000014344 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 0.696752 2.399481 0.698605 2 6 0 -0.096640 1.458531 1.362353 3 6 0 -0.096640 1.458531 -1.362353 4 6 0 0.696752 2.399481 -0.698605 5 1 0 1.465325 2.946389 1.240272 6 1 0 1.465325 2.946389 -1.240272 7 6 0 -1.449095 1.099763 0.779030 8 1 0 -1.804069 0.147509 1.182813 9 1 0 -2.158217 1.855223 1.141918 10 6 0 -1.449095 1.099763 -0.779030 11 1 0 -1.804069 0.147509 -1.182813 12 1 0 -2.158217 1.855223 -1.141918 13 1 0 0.003556 1.340070 -2.438795 14 1 0 0.003556 1.340070 2.438795 15 6 0 1.094320 -0.332875 -0.703353 16 1 0 1.929904 -0.067563 -1.335870 17 6 0 1.094320 -0.332875 0.703353 18 1 0 1.929904 -0.067563 1.335870 19 6 0 0.186812 -1.418568 -1.139287 20 6 0 0.186812 -1.418568 1.139287 21 8 0 -0.082653 -1.812477 -2.242596 22 8 0 -0.082653 -1.812477 2.242596 23 8 0 -0.412112 -1.970112 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398362 0.000000 3 C 2.400500 2.724705 0.000000 4 C 1.397209 2.400500 1.398362 0.000000 5 H 1.087758 2.160638 3.380401 2.156167 0.000000 6 H 2.156167 3.380401 2.160638 1.087758 2.480545 7 C 2.510058 1.515954 2.558001 2.911585 3.480893 8 H 3.399991 2.160169 3.333461 3.855543 4.304181 9 H 2.939998 2.110938 3.267849 3.440143 3.785548 10 C 2.911585 2.558001 1.515954 2.510058 3.997681 11 H 3.855543 3.333461 2.160169 3.399991 4.939030 12 H 3.440143 3.267849 2.110938 2.939998 4.471636 13 H 3.383216 3.804313 1.087566 2.152007 4.272302 14 H 2.152007 1.087566 3.804313 3.383216 2.480622 15 C 3.096662 2.982392 2.249845 2.761132 3.830000 16 H 3.427252 3.703545 2.537034 2.830738 3.992023 17 C 2.761132 2.249845 2.982392 3.096662 3.343576 18 H 2.830738 2.537034 3.703545 3.427252 3.051045 19 C 4.267948 3.823120 2.899621 3.877078 5.133201 20 C 3.877078 2.899621 3.823120 4.267948 4.549466 21 O 5.196029 4.867787 3.387406 4.553237 6.097000 22 O 4.553237 3.387406 4.867787 5.196029 5.103694 23 O 4.561904 3.702853 3.702853 4.561904 5.406943 6 7 8 9 10 6 H 0.000000 7 C 3.997681 0.000000 8 H 4.939030 1.093543 0.000000 9 H 4.471636 1.097844 1.744529 0.000000 10 C 3.480893 1.558059 2.209439 2.182570 0.000000 11 H 4.304181 2.209439 2.365625 2.906214 1.093543 12 H 3.785548 2.182570 2.906214 2.283835 1.097844 13 H 2.480622 3.538692 4.219687 4.214279 2.218730 14 H 4.272302 2.218730 2.503439 2.573040 3.538692 15 C 3.343576 3.273968 3.491282 4.332643 2.920126 16 H 3.051045 4.153683 4.509166 5.152598 3.618060 17 C 3.830000 2.920126 2.976795 3.944503 3.273968 18 H 3.992023 3.618060 3.743292 4.521886 4.153683 19 C 4.549466 3.563443 3.436329 4.628258 3.024562 20 C 5.133201 3.024562 2.533397 4.027019 3.563443 21 O 5.103694 4.413449 4.305606 5.405083 3.534167 22 O 6.097000 3.534167 2.815663 4.355627 4.413449 23 O 5.406943 3.332620 2.796589 4.357299 3.332620 11 12 13 14 15 11 H 0.000000 12 H 1.744529 0.000000 13 H 2.503439 2.573040 0.000000 14 H 4.219687 4.214279 4.877591 0.000000 15 C 2.976795 3.944503 2.645802 3.723118 0.000000 16 H 3.743292 4.521886 2.628439 4.465461 1.081050 17 C 3.491282 4.332643 3.723118 2.645802 1.406706 18 H 4.509166 5.152598 4.465461 2.628439 2.219690 19 C 2.533397 4.027019 3.054896 4.521763 1.480654 20 C 3.436329 4.628258 4.521763 3.054896 2.323278 21 O 2.815663 4.355627 3.159823 5.644591 2.437982 22 O 4.305606 5.405083 5.644591 3.159823 3.500443 23 O 2.796589 4.357299 4.132531 4.132531 2.333364 16 17 18 19 20 16 H 0.000000 17 C 2.219690 0.000000 18 H 2.671740 1.081050 0.000000 19 C 2.214097 2.323278 3.315115 0.000000 20 C 3.315115 1.480654 2.214097 2.278574 0.000000 21 O 2.813763 3.500443 4.461001 1.202109 3.415393 22 O 4.461001 2.437982 2.813763 3.415393 1.202109 23 O 3.299891 2.333364 3.299891 1.400317 1.400317 21 22 23 21 O 0.000000 22 O 4.485192 0.000000 23 O 2.272142 2.272142 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1991921 0.8608526 0.6620396 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0275197624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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= -0.011269 0.123812 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679626240 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.82D-02 3.93D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-04 1.61D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.48D-07 5.84D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.11D-10 2.42D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.40D-13 6.46D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.98D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 401 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384579 0.000250157 -0.000661435 2 6 0.001668782 -0.003353054 -0.000854724 3 6 0.001668782 -0.003353054 0.000854724 4 6 0.000384579 0.000250157 0.000661435 5 1 -0.000193317 0.000155343 -0.000005849 6 1 -0.000193317 0.000155343 0.000005849 7 6 0.000162183 -0.000043477 -0.000007258 8 1 -0.000073391 0.000037608 -0.000008297 9 1 0.000141088 0.000051180 0.000010854 10 6 0.000162183 -0.000043477 0.000007258 11 1 -0.000073391 0.000037608 0.000008297 12 1 0.000141088 0.000051180 -0.000010854 13 1 0.000061896 -0.000121305 0.000068273 14 1 0.000061896 -0.000121305 -0.000068273 15 6 -0.002170375 0.002948446 -0.001342713 16 1 -0.000131055 -0.000160739 0.000201631 17 6 -0.002170375 0.002948446 0.001342713 18 1 -0.000131055 -0.000160739 -0.000201631 19 6 -0.000206780 0.000330283 -0.000149879 20 6 -0.000206780 0.000330283 0.000149879 21 8 0.000142844 -0.000146589 0.000075439 22 8 0.000142844 -0.000146589 -0.000075439 23 8 0.000427093 0.000104294 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353054 RMS 0.000950328 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 = 0.000002460 at pt 42 Maximum DWI gradient std dev = 0.041564338 at pt 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27897 NET REACTION COORDINATE UP TO THIS POINT = 0.27897 # 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 0.698386 2.400548 0.695324 2 6 0 -0.087484 1.440921 1.357486 3 6 0 -0.087484 1.440921 -1.357486 4 6 0 0.698386 2.400548 -0.695324 5 1 0 1.456266 2.958086 1.241165 6 1 0 1.456266 2.958086 -1.241165 7 6 0 -1.448187 1.099299 0.778859 8 1 0 -1.809579 0.149239 1.182182 9 1 0 -2.149716 1.860757 1.143495 10 6 0 -1.448187 1.099299 -0.778859 11 1 0 -1.809579 0.149239 -1.182182 12 1 0 -2.149716 1.860757 -1.143495 13 1 0 0.007813 1.331768 -2.435494 14 1 0 0.007813 1.331768 2.435494 15 6 0 1.081745 -0.317431 -0.708412 16 1 0 1.931866 -0.074468 -1.331686 17 6 0 1.081745 -0.317431 0.708412 18 1 0 1.931866 -0.074468 1.331686 19 6 0 0.185931 -1.416578 -1.139988 20 6 0 0.185931 -1.416578 1.139988 21 8 0 -0.082219 -1.813217 -2.242503 22 8 0 -0.082219 -1.813217 2.242503 23 8 0 -0.410363 -1.969746 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406036 0.000000 3 C 2.398438 2.714972 0.000000 4 C 1.390647 2.398438 1.406036 0.000000 5 H 1.087737 2.167599 3.382002 2.152955 0.000000 6 H 2.152955 3.382002 2.167599 1.087737 2.482329 7 C 2.511574 1.517573 2.555814 2.911055 3.479176 8 H 3.405190 2.159811 3.329259 3.857890 4.307998 9 H 2.933244 2.115385 3.268634 3.432829 3.770514 10 C 2.911055 2.555814 1.517573 2.511574 3.996427 11 H 3.857890 3.329259 2.159811 3.405190 4.942467 12 H 3.432829 3.268634 2.115385 2.933244 4.460251 13 H 3.379527 3.795747 1.087703 2.155778 4.273260 14 H 2.155778 1.087703 3.795747 3.379527 2.483818 15 C 3.082993 2.954121 2.209116 2.744912 3.830159 16 H 3.428694 3.688607 2.524845 2.837628 4.005264 17 C 2.744912 2.209116 2.954121 3.082993 3.339625 18 H 2.837628 2.524845 3.688607 3.428694 3.070956 19 C 4.266313 3.804922 2.878777 3.876956 5.140167 20 C 3.876956 2.878777 3.804922 4.266313 4.556497 21 O 5.195767 4.852769 3.372343 4.556197 6.104769 22 O 4.556197 3.372343 4.852769 5.195767 5.112235 23 O 4.562047 3.685059 3.685059 4.562047 5.413715 6 7 8 9 10 6 H 0.000000 7 C 3.996427 0.000000 8 H 4.942467 1.093567 0.000000 9 H 4.460251 1.097688 1.745418 0.000000 10 C 3.479176 1.557717 2.208824 2.183439 0.000000 11 H 4.307998 2.208824 2.364365 2.907535 1.093567 12 H 3.770514 2.183439 2.907535 2.286990 1.097688 13 H 2.483818 3.536388 4.217686 4.212354 2.217751 14 H 4.273260 2.217751 2.504412 2.569829 3.536388 15 C 3.339625 3.258781 3.485955 4.314673 2.900456 16 H 3.070956 4.154141 4.513090 5.150818 3.620512 17 C 3.830159 2.900456 2.966816 3.921242 3.258781 18 H 4.005264 3.620512 3.751107 4.521042 4.154141 19 C 4.556497 3.561173 3.438941 4.627144 3.021655 20 C 5.140167 3.021655 2.536853 4.024448 3.561173 21 O 5.112235 4.413304 4.308535 5.407182 3.534243 22 O 6.104769 3.534243 2.821221 4.356655 4.413304 23 O 5.413715 3.332077 2.800974 4.359550 3.332077 11 12 13 14 15 11 H 0.000000 12 H 1.745418 0.000000 13 H 2.504412 2.569829 0.000000 14 H 4.217686 4.212354 4.870989 0.000000 15 C 2.966816 3.921242 2.618397 3.709088 0.000000 16 H 3.751107 4.521042 2.626381 4.457704 1.081760 17 C 3.485955 4.314673 3.709088 2.618397 1.416823 18 H 4.513090 5.150818 4.457704 2.626381 2.223450 19 C 2.536853 4.024448 3.043595 4.513226 1.482183 20 C 3.438941 4.627144 4.513226 3.043595 2.329633 21 O 2.821221 4.356655 3.152187 5.637615 2.438366 22 O 4.308535 5.407182 5.637615 3.152187 3.507148 23 O 2.800974 4.359550 4.123894 4.123894 2.336317 16 17 18 19 20 16 H 0.000000 17 C 2.223450 0.000000 18 H 2.663371 1.081760 0.000000 19 C 2.210496 2.329633 3.310395 0.000000 20 C 3.310395 1.482183 2.210496 2.279976 0.000000 21 O 2.812361 3.507148 4.455851 1.201985 3.416207 22 O 4.455851 2.438366 2.812361 3.416207 1.201985 23 O 3.294161 2.336317 3.294161 1.400405 1.400405 21 22 23 21 O 0.000000 22 O 4.485006 0.000000 23 O 2.271783 2.271783 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2023363 0.8639610 0.6634104 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8457534335 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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= -0.000001 0.000074 0.000000 Rot= 1.000000 0.000000 0.000000 0.000016 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680637269 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.91D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-04 1.68D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.74D-07 5.68D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-10 2.14D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-13 6.60D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.19D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000740605 0.000497849 -0.001234852 2 6 0.003662149 -0.007158403 -0.001917660 3 6 0.003662149 -0.007158403 0.001917660 4 6 0.000740605 0.000497849 0.001234852 5 1 -0.000372493 0.000362186 0.000003400 6 1 -0.000372493 0.000362186 -0.000003400 7 6 0.000351264 -0.000146026 -0.000049296 8 1 -0.000177008 0.000070372 -0.000020104 9 1 0.000297572 0.000157507 0.000042012 10 6 0.000351264 -0.000146026 0.000049296 11 1 -0.000177008 0.000070372 0.000020104 12 1 0.000297572 0.000157507 -0.000042012 13 1 0.000128328 -0.000256237 0.000128065 14 1 0.000128328 -0.000256237 -0.000128065 15 6 -0.004866682 0.006281607 -0.002379325 16 1 -0.000108829 -0.000274423 0.000291952 17 6 -0.004866682 0.006281607 0.002379325 18 1 -0.000108829 -0.000274423 -0.000291952 19 6 -0.000409713 0.000740998 -0.000312215 20 6 -0.000409713 0.000740998 0.000312215 21 8 0.000267991 -0.000368725 0.000094194 22 8 0.000267991 -0.000368725 -0.000094194 23 8 0.000973634 0.000186590 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007158403 RMS 0.002027487 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 = 0.000002078 at pt 46 Maximum DWI gradient std dev = 0.020737080 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27889 NET REACTION COORDINATE UP TO THIS POINT = 0.55786 # 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 0.700094 2.401667 0.692139 2 6 0 -0.078369 1.423256 1.352662 3 6 0 -0.078369 1.423256 -1.352662 4 6 0 0.700094 2.401667 -0.692139 5 1 0 1.446674 2.970045 1.242267 6 1 0 1.446674 2.970045 -1.242267 7 6 0 -1.447304 1.098908 0.778685 8 1 0 -1.814957 0.151009 1.181537 9 1 0 -2.141357 1.866107 1.145096 10 6 0 -1.447304 1.098908 -0.778685 11 1 0 -1.814957 0.151009 -1.181537 12 1 0 -2.141357 1.866107 -1.145096 13 1 0 0.011546 1.324179 -2.432304 14 1 0 0.011546 1.324179 2.432304 15 6 0 1.069248 -0.301996 -0.713693 16 1 0 1.933508 -0.081243 -1.327023 17 6 0 1.069248 -0.301996 0.713693 18 1 0 1.933508 -0.081243 1.327023 19 6 0 0.185027 -1.414703 -1.140703 20 6 0 0.185027 -1.414703 1.140703 21 8 0 -0.081777 -1.813947 -2.242406 22 8 0 -0.081777 -1.813947 2.242406 23 8 0 -0.408546 -1.969440 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414067 0.000000 3 C 2.396769 2.705324 0.000000 4 C 1.384277 2.396769 1.414067 0.000000 5 H 1.087693 2.174971 3.384076 2.149968 0.000000 6 H 2.149968 3.384076 2.174971 1.087693 2.484534 7 C 2.513163 1.519419 2.553786 2.910639 3.477236 8 H 3.410345 2.159545 3.325134 3.860260 4.311484 9 H 2.926745 2.120170 3.269683 3.425799 3.755275 10 C 2.910639 2.553786 1.519419 2.513163 3.995061 11 H 3.860260 3.325134 2.159545 3.410345 4.945708 12 H 3.425799 3.269683 2.120170 2.926745 4.448837 13 H 3.375977 3.787330 1.087901 2.159457 4.274452 14 H 2.159457 1.087901 3.787330 3.375977 2.486897 15 C 3.069598 2.926319 2.168364 2.728834 3.830728 16 H 3.429747 3.673129 2.512335 2.844157 4.018533 17 C 2.728834 2.168364 2.926319 3.069598 3.335879 18 H 2.844157 2.512335 3.673129 3.429747 3.091042 19 C 4.264890 3.786854 2.858027 3.877008 5.147457 20 C 3.877008 2.858027 3.786854 4.264890 4.563779 21 O 5.195602 4.837769 3.357252 4.559172 6.112748 22 O 4.559172 3.357252 4.837769 5.195602 5.120841 23 O 4.562315 3.667301 3.667301 4.562315 5.420662 6 7 8 9 10 6 H 0.000000 7 C 3.995061 0.000000 8 H 4.945708 1.093605 0.000000 9 H 4.448837 1.097525 1.746261 0.000000 10 C 3.477236 1.557370 2.208201 2.184316 0.000000 11 H 4.311484 2.208201 2.363074 2.908835 1.093605 12 H 3.755275 2.184316 2.908835 2.290191 1.097525 13 H 2.486897 3.534041 4.215719 4.210281 2.216630 14 H 4.274452 2.216630 2.505367 2.566240 3.534041 15 C 3.335879 3.243880 3.480768 4.296947 2.880935 16 H 3.091042 4.154112 4.516393 5.148598 3.622612 17 C 3.830728 2.880935 2.956811 3.898046 3.243880 18 H 4.018533 3.622612 3.758470 4.519933 4.154112 19 C 4.563779 3.559044 3.441539 4.626084 3.018907 20 C 5.147457 3.018907 2.540287 4.021915 3.559044 21 O 5.120841 4.413205 4.311421 5.409236 3.534383 22 O 6.112748 3.534383 2.826731 4.357610 4.413205 23 O 5.420662 3.331685 2.805410 4.361800 3.331685 11 12 13 14 15 11 H 0.000000 12 H 1.746261 0.000000 13 H 2.505367 2.566240 0.000000 14 H 4.215719 4.210281 4.864608 0.000000 15 C 2.956811 3.898046 2.591679 3.696008 0.000000 16 H 3.758470 4.519933 2.625032 4.449908 1.082521 17 C 3.480768 4.296947 3.696008 2.591679 1.427385 18 H 4.516393 5.148598 4.449908 2.625032 2.227150 19 C 2.540287 4.021915 3.033117 4.505325 1.484016 20 C 3.441539 4.626084 4.505325 3.033117 2.336397 21 O 2.826731 4.357610 3.145250 5.631115 2.438815 22 O 4.311421 5.409236 5.631115 3.145250 3.514168 23 O 2.805410 4.361800 4.115884 4.115884 2.339573 16 17 18 19 20 16 H 0.000000 17 C 2.227150 0.000000 18 H 2.654045 1.082521 0.000000 19 C 2.206812 2.336397 3.305295 0.000000 20 C 3.305295 1.484016 2.206812 2.281407 0.000000 21 O 2.810972 3.514168 4.450220 1.201802 3.417018 22 O 4.450220 2.438815 2.810972 3.417018 1.201802 23 O 3.288084 2.339573 3.288084 1.400452 1.400452 21 22 23 21 O 0.000000 22 O 4.484813 0.000000 23 O 2.271419 2.271419 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2054220 0.8669959 0.6647246 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.6461233278 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000026 0.000094 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682420408 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-01 1.34D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-02 4.41D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.06D-07 5.85D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.94D-10 2.01D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.03D-13 6.66D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.35D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001164108 0.000735411 -0.001882580 2 6 0.005805953 -0.011264120 -0.003038864 3 6 0.005805953 -0.011264120 0.003038864 4 6 0.001164108 0.000735411 0.001882580 5 1 -0.000586062 0.000607926 0.000031665 6 1 -0.000586062 0.000607926 -0.000031665 7 6 0.000554154 -0.000211194 -0.000097179 8 1 -0.000279384 0.000104738 -0.000036086 9 1 0.000458736 0.000257562 0.000079111 10 6 0.000554154 -0.000211194 0.000097179 11 1 -0.000279384 0.000104738 0.000036086 12 1 0.000458736 0.000257562 -0.000079111 13 1 0.000187413 -0.000385164 0.000193451 14 1 0.000187413 -0.000385164 -0.000193451 15 6 -0.007765541 0.009877664 -0.003623102 16 1 -0.000092740 -0.000387507 0.000387071 17 6 -0.007765541 0.009877664 0.003623102 18 1 -0.000092740 -0.000387507 -0.000387071 19 6 -0.000628845 0.001138583 -0.000478174 20 6 -0.000628845 0.001138583 0.000478174 21 8 0.000390807 -0.000590483 0.000123694 22 8 0.000390807 -0.000590483 -0.000123694 23 8 0.001582801 0.000233169 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011264120 RMS 0.003194007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001220 at pt 46 Maximum DWI gradient std dev = 0.010629987 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 0.83677 # 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 0.701870 2.402754 0.689084 2 6 0 -0.069251 1.405587 1.347872 3 6 0 -0.069251 1.405587 -1.347872 4 6 0 0.701870 2.402754 -0.689084 5 1 0 1.436483 2.982264 1.243596 6 1 0 1.436483 2.982264 -1.243596 7 6 0 -1.446407 1.098572 0.778505 8 1 0 -1.820190 0.152797 1.180846 9 1 0 -2.133070 1.871265 1.146767 10 6 0 -1.446407 1.098572 -0.778505 11 1 0 -1.820190 0.152797 -1.180846 12 1 0 -2.133070 1.871265 -1.146767 13 1 0 0.014956 1.317062 -2.429144 14 1 0 0.014956 1.317062 2.429144 15 6 0 1.056793 -0.286559 -0.719123 16 1 0 1.934627 -0.087647 -1.321998 17 6 0 1.056793 -0.286559 0.719123 18 1 0 1.934627 -0.087647 1.321998 19 6 0 0.184076 -1.412909 -1.141418 20 6 0 0.184076 -1.412909 1.141418 21 8 0 -0.081342 -1.814655 -2.242293 22 8 0 -0.081342 -1.814655 2.242293 23 8 0 -0.406664 -1.969204 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422312 0.000000 3 C 2.395446 2.695745 0.000000 4 C 1.378168 2.395446 1.422312 0.000000 5 H 1.087646 2.182664 3.386570 2.147264 0.000000 6 H 2.147264 3.386570 2.182664 1.087646 2.487193 7 C 2.514752 1.521511 2.551920 2.910292 3.475005 8 H 3.415394 2.159437 3.321097 3.862606 4.314596 9 H 2.920418 2.125241 3.270999 3.419022 3.739707 10 C 2.910292 2.551920 1.521511 2.514752 3.993525 11 H 3.862606 3.321097 2.159437 3.415394 4.948709 12 H 3.419022 3.270999 2.125241 2.920418 4.437327 13 H 3.372525 3.778992 1.088152 2.162958 4.275823 14 H 2.162958 1.088152 3.778992 3.372525 2.489812 15 C 3.056373 2.898930 2.127594 2.712798 3.831662 16 H 3.430195 3.656977 2.499188 2.849977 4.031721 17 C 2.712798 2.127594 2.898930 3.056373 3.332333 18 H 2.849977 2.499188 3.656977 3.430195 3.111053 19 C 4.263582 3.768906 2.837378 3.877112 5.155033 20 C 3.877112 2.837378 3.768906 4.263582 4.571270 21 O 5.195472 4.822799 3.342169 4.562063 6.120919 22 O 4.562063 3.342169 4.822799 5.195472 5.129486 23 O 4.562642 3.649633 3.649633 4.562642 5.427777 6 7 8 9 10 6 H 0.000000 7 C 3.993525 0.000000 8 H 4.948709 1.093656 0.000000 9 H 4.437327 1.097350 1.747051 0.000000 10 C 3.475005 1.557010 2.207546 2.185230 0.000000 11 H 4.314596 2.207546 2.361692 2.910121 1.093656 12 H 3.739707 2.185230 2.910121 2.293534 1.097350 13 H 2.489812 3.531619 4.213704 4.208122 2.215384 14 H 4.275823 2.215384 2.506296 2.562352 3.531619 15 C 3.332333 3.229162 3.475621 4.279366 2.861490 16 H 3.111053 4.153386 4.518925 5.145706 3.624071 17 C 3.831662 2.861490 2.946735 3.874830 3.229162 18 H 4.031721 3.624071 3.765154 4.518208 4.153386 19 C 4.571270 3.556981 3.444042 4.625014 3.016242 20 C 5.155033 3.016242 2.543633 4.019327 3.556981 21 O 5.129486 4.413108 4.314202 5.411222 3.534540 22 O 6.120919 3.534540 2.832160 4.358415 4.413108 23 O 5.427777 3.331424 2.809865 4.364030 3.331424 11 12 13 14 15 11 H 0.000000 12 H 1.747051 0.000000 13 H 2.506296 2.562352 0.000000 14 H 4.213704 4.208122 4.858288 0.000000 15 C 2.946735 3.874830 2.565385 3.683559 0.000000 16 H 3.765154 4.518208 2.623761 4.441780 1.083336 17 C 3.475621 4.279366 3.683559 2.565385 1.438245 18 H 4.518925 5.145706 4.441780 2.623761 2.230769 19 C 2.543633 4.019327 3.023174 4.497806 1.486147 20 C 3.444042 4.625014 4.497806 3.023174 2.343482 21 O 2.832160 4.358415 3.138765 5.624878 2.439360 22 O 4.314202 5.411222 5.624878 3.138765 3.521422 23 O 2.809865 4.364030 4.108291 4.108291 2.343105 16 17 18 19 20 16 H 0.000000 17 C 2.230769 0.000000 18 H 2.643995 1.083336 0.000000 19 C 2.203033 2.343482 3.299873 0.000000 20 C 3.299873 1.486147 2.203033 2.282836 0.000000 21 O 2.809560 3.521422 4.444193 1.201571 3.417798 22 O 4.444193 2.439360 2.809560 3.417798 1.201571 23 O 3.281704 2.343105 3.281704 1.400455 1.400455 21 22 23 21 O 0.000000 22 O 4.484585 0.000000 23 O 2.271034 2.271034 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2084830 0.8699848 0.6659964 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.4415251370 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000052 0.000113 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.685014961 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.99D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.10D-02 4.67D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-07 6.06D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.48D-10 2.19D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.41D-13 7.20D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.47D-16 1.96D-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 0.001619478 0.000940099 -0.002461127 2 6 0.008010871 -0.015453738 -0.004163940 3 6 0.008010871 -0.015453738 0.004163940 4 6 0.001619478 0.000940099 0.002461127 5 1 -0.000828979 0.000865399 0.000070301 6 1 -0.000828979 0.000865399 -0.000070301 7 6 0.000792968 -0.000267750 -0.000147355 8 1 -0.000378537 0.000140482 -0.000053481 9 1 0.000624598 0.000352520 0.000119211 10 6 0.000792968 -0.000267750 0.000147355 11 1 -0.000378537 0.000140482 0.000053481 12 1 0.000624598 0.000352520 -0.000119211 13 1 0.000240350 -0.000505839 0.000258935 14 1 0.000240350 -0.000505839 -0.000258935 15 6 -0.010735628 0.013558961 -0.004934471 16 1 -0.000098382 -0.000475667 0.000495107 17 6 -0.010735628 0.013558961 0.004934471 18 1 -0.000098382 -0.000475667 -0.000495107 19 6 -0.000895588 0.001533299 -0.000641024 20 6 -0.000895588 0.001533299 0.000641024 21 8 0.000522276 -0.000804561 0.000169027 22 8 0.000522276 -0.000804561 -0.000169027 23 8 0.002253148 0.000233589 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015453738 RMS 0.004387532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 12 Maximum DWI gradient std dev = 0.007006786 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.11569 # 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 0.703685 2.403759 0.686217 2 6 0 -0.060095 1.387943 1.343114 3 6 0 -0.060095 1.387943 -1.343114 4 6 0 0.703685 2.403759 -0.686217 5 1 0 1.425678 2.994672 1.245155 6 1 0 1.425678 2.994672 -1.245155 7 6 0 -1.445459 1.098262 0.778318 8 1 0 -1.825310 0.154602 1.180117 9 1 0 -2.124751 1.876261 1.148513 10 6 0 -1.445459 1.098262 -0.778318 11 1 0 -1.825310 0.154602 -1.180117 12 1 0 -2.124751 1.876261 -1.148513 13 1 0 0.018167 1.310247 -2.425969 14 1 0 0.018167 1.310247 2.425969 15 6 0 1.044342 -0.271109 -0.724613 16 1 0 1.935089 -0.093439 -1.316635 17 6 0 1.044342 -0.271109 0.724613 18 1 0 1.935089 -0.093439 1.316635 19 6 0 0.183048 -1.411149 -1.142125 20 6 0 0.183048 -1.411149 1.142125 21 8 0 -0.080903 -1.815348 -2.242159 22 8 0 -0.080903 -1.815348 2.242159 23 8 0 -0.404705 -1.969043 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430649 0.000000 3 C 2.394457 2.686227 0.000000 4 C 1.372434 2.394457 1.430649 0.000000 5 H 1.087596 2.190593 3.389430 2.144913 0.000000 6 H 2.144913 3.389430 2.190593 1.087596 2.490311 7 C 2.516272 1.523857 2.550220 2.909984 3.472424 8 H 3.420301 2.159555 3.317198 3.864935 4.317308 9 H 2.914107 2.130522 3.272531 3.412409 3.723671 10 C 2.909984 2.550220 1.523857 2.516272 3.991772 11 H 3.864935 3.317198 2.159555 3.420301 4.951451 12 H 3.412409 3.272531 2.130522 2.914107 4.425611 13 H 3.369185 3.770696 1.088457 2.166205 4.277328 14 H 2.166205 1.088457 3.770696 3.369185 2.492528 15 C 3.043256 2.871886 2.086810 2.696746 3.832849 16 H 3.429835 3.639989 2.485147 2.854782 4.044589 17 C 2.696746 2.086810 2.871886 3.043256 3.328920 18 H 2.854782 2.485147 3.639989 3.429835 3.130661 19 C 4.262325 3.751059 2.816812 3.877169 5.162799 20 C 3.877169 2.816812 3.751059 4.262325 4.578865 21 O 5.195366 4.807877 3.327129 4.564800 6.129228 22 O 4.564800 3.327129 4.807877 5.195366 5.138102 23 O 4.562984 3.632089 3.632089 4.562984 5.434996 6 7 8 9 10 6 H 0.000000 7 C 3.991772 0.000000 8 H 4.951451 1.093720 0.000000 9 H 4.425611 1.097162 1.747791 0.000000 10 C 3.472424 1.556637 2.206865 2.186184 0.000000 11 H 4.317308 2.206865 2.360234 2.911407 1.093720 12 H 3.723671 2.186184 2.911407 2.297026 1.097162 13 H 2.492528 3.529107 4.211624 4.205876 2.214021 14 H 4.277328 2.214021 2.507203 2.558195 3.529107 15 C 3.328920 3.214512 3.470465 4.261801 2.842036 16 H 3.130661 4.151757 4.520608 5.141884 3.624644 17 C 3.832849 2.842036 2.936599 3.851498 3.214512 18 H 4.044589 3.624644 3.771043 4.515560 4.151757 19 C 4.578865 3.554895 3.446431 4.623853 3.013558 20 C 5.162799 3.013558 2.546864 4.016595 3.554895 21 O 5.138102 4.412983 4.316901 5.413127 3.534680 22 O 6.129228 3.534680 2.837532 4.359054 4.412983 23 O 5.434996 3.331263 2.814367 4.366234 3.331263 11 12 13 14 15 11 H 0.000000 12 H 1.747791 0.000000 13 H 2.507203 2.558195 0.000000 14 H 4.211624 4.205876 4.851939 0.000000 15 C 2.936599 3.851498 2.539357 3.671497 0.000000 16 H 3.771043 4.515560 2.622127 4.433060 1.084199 17 C 3.470465 4.261801 3.671497 2.539357 1.449226 18 H 4.520608 5.141884 4.433060 2.622127 2.234210 19 C 2.546864 4.016595 3.013542 4.490487 1.488568 20 C 3.446431 4.623853 4.490487 3.013542 2.350793 21 O 2.837532 4.359054 3.132562 5.618770 2.440040 22 O 4.316901 5.413127 5.618770 3.132562 3.528822 23 O 2.814367 4.366234 4.100963 4.100963 2.346866 16 17 18 19 20 16 H 0.000000 17 C 2.234210 0.000000 18 H 2.633270 1.084199 0.000000 19 C 2.199196 2.350793 3.294163 0.000000 20 C 3.294163 1.488568 2.199196 2.284250 0.000000 21 O 2.808165 3.528822 4.437816 1.201300 3.418541 22 O 4.437816 2.440040 2.808165 3.418541 1.201300 23 O 3.275067 2.346866 3.275067 1.400410 1.400410 21 22 23 21 O 0.000000 22 O 4.484317 0.000000 23 O 2.270627 2.270627 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2115480 0.8729522 0.6672357 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.2430500538 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000077 0.000132 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.688418077 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.99D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.17D-02 4.90D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-07 6.42D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.02D-10 2.25D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.79D-13 7.62D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.68D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002059278 0.001063315 -0.002901076 2 6 0.010187867 -0.019483579 -0.005238011 3 6 0.010187867 -0.019483579 0.005238011 4 6 0.002059278 0.001063315 0.002901076 5 1 -0.001090276 0.001117248 0.000117940 6 1 -0.001090276 0.001117248 -0.000117940 7 6 0.001082171 -0.000334513 -0.000197874 8 1 -0.000472046 0.000176355 -0.000070723 9 1 0.000793984 0.000439644 0.000160629 10 6 0.001082171 -0.000334513 0.000197874 11 1 -0.000472046 0.000176355 0.000070723 12 1 0.000793984 0.000439644 -0.000160629 13 1 0.000292370 -0.000622523 0.000324858 14 1 0.000292370 -0.000622523 -0.000324858 15 6 -0.013650429 0.017140866 -0.006177971 16 1 -0.000135289 -0.000520358 0.000611237 17 6 -0.013650429 0.017140866 0.006177971 18 1 -0.000135289 -0.000520358 -0.000611237 19 6 -0.001219747 0.001938426 -0.000789603 20 6 -0.001219747 0.001938426 0.000789603 21 8 0.000667349 -0.001004704 0.000232677 22 8 0.000667349 -0.001004704 -0.000232677 23 8 0.002969537 0.000179646 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019483579 RMS 0.005545237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001331 at pt 18 Maximum DWI gradient std dev = 0.005193695 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.39462 # 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 0.705512 2.404637 0.683580 2 6 0 -0.050876 1.370358 1.338384 3 6 0 -0.050876 1.370358 -1.338384 4 6 0 0.705512 2.404637 -0.683580 5 1 0 1.414247 3.007191 1.246942 6 1 0 1.414247 3.007191 -1.246942 7 6 0 -1.444424 1.097949 0.778127 8 1 0 -1.830354 0.156430 1.179364 9 1 0 -2.116295 1.881129 1.150333 10 6 0 -1.444424 1.097949 -0.778127 11 1 0 -1.830354 0.156430 -1.179364 12 1 0 -2.116295 1.881129 -1.150333 13 1 0 0.021302 1.303566 -2.422743 14 1 0 0.021302 1.303566 2.422743 15 6 0 1.031857 -0.255643 -0.730081 16 1 0 1.934799 -0.098414 -1.310961 17 6 0 1.031857 -0.255643 0.730081 18 1 0 1.934799 -0.098414 1.310961 19 6 0 0.181913 -1.409376 -1.142819 20 6 0 0.181913 -1.409376 1.142819 21 8 0 -0.080449 -1.816028 -2.242000 22 8 0 -0.080449 -1.816028 2.242000 23 8 0 -0.402655 -1.968962 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438966 0.000000 3 C 2.393783 2.676768 0.000000 4 C 1.367160 2.393783 1.438966 0.000000 5 H 1.087545 2.198675 3.392598 2.142963 0.000000 6 H 2.142963 3.392598 2.198675 1.087545 2.493884 7 C 2.517657 1.526457 2.548686 2.909681 3.469437 8 H 3.425034 2.159966 3.313491 3.867249 4.319589 9 H 2.907665 2.135933 3.274226 3.405862 3.707031 10 C 2.909681 2.548686 1.526457 2.517657 3.989751 11 H 3.867249 3.313491 2.159966 3.425034 4.953912 12 H 3.405862 3.274226 2.135933 2.907665 4.413578 13 H 3.365968 3.762412 1.088808 2.169144 4.278927 14 H 2.169144 1.088808 3.762412 3.365968 2.495024 15 C 3.030186 2.845125 2.046026 2.680626 3.834179 16 H 3.428499 3.622047 2.470009 2.858325 4.056923 17 C 2.680626 2.046026 2.845125 3.030186 3.325576 18 H 2.858325 2.470009 3.622047 3.428499 3.149580 19 C 4.261055 3.733294 2.796312 3.877081 5.170655 20 C 3.877081 2.796312 3.733294 4.261055 4.586454 21 O 5.195264 4.793024 3.312167 4.567321 6.137612 22 O 4.567321 3.312167 4.793024 5.195264 5.146620 23 O 4.563298 3.614704 3.614704 4.563298 5.442251 6 7 8 9 10 6 H 0.000000 7 C 3.989751 0.000000 8 H 4.953912 1.093797 0.000000 9 H 4.413578 1.096959 1.748483 0.000000 10 C 3.469437 1.556253 2.206167 2.187176 0.000000 11 H 4.319589 2.206167 2.358728 2.912703 1.093797 12 H 3.707031 2.187176 2.912703 2.300666 1.096959 13 H 2.495024 3.526499 4.209480 4.203542 2.212553 14 H 4.278927 2.212553 2.508095 2.553806 3.526499 15 C 3.325576 3.199823 3.465262 4.244127 2.822497 16 H 3.149580 4.149062 4.521398 5.136917 3.624133 17 C 3.834179 2.822497 2.926416 3.827959 3.199823 18 H 4.056923 3.624133 3.776061 4.511735 4.149062 19 C 4.586454 3.552701 3.448696 4.622524 3.010756 20 C 5.170655 3.010756 2.549962 4.013632 3.552701 21 O 5.146620 4.412806 4.319548 5.414939 3.534772 22 O 6.137612 3.534772 2.842877 4.359515 4.412806 23 O 5.442251 3.331172 2.818957 4.368413 3.331172 11 12 13 14 15 11 H 0.000000 12 H 1.748483 0.000000 13 H 2.508095 2.553806 0.000000 14 H 4.209480 4.203542 4.845485 0.000000 15 C 2.926416 3.827959 2.513456 3.659597 0.000000 16 H 3.776061 4.511735 2.619747 4.423524 1.085102 17 C 3.465262 4.244127 3.659597 2.513456 1.460162 18 H 4.521398 5.136917 4.423524 2.619747 2.237382 19 C 2.549962 4.013632 3.004007 4.483200 1.491261 20 C 3.448696 4.622524 4.483200 3.004007 2.358232 21 O 2.842877 4.359515 3.126482 5.612668 2.440886 22 O 4.319548 5.414939 5.612668 3.126482 3.536282 23 O 2.818957 4.368413 4.093759 4.093759 2.350810 16 17 18 19 20 16 H 0.000000 17 C 2.237382 0.000000 18 H 2.621923 1.085102 0.000000 19 C 2.195336 2.358232 3.288201 0.000000 20 C 3.288201 1.491261 2.195336 2.285637 0.000000 21 O 2.806823 3.536282 4.431135 1.200999 3.419239 22 O 4.431135 2.440886 2.806823 3.419239 1.200999 23 O 3.268220 2.350810 3.268220 1.400318 1.400318 21 22 23 21 O 0.000000 22 O 4.484000 0.000000 23 O 2.270192 2.270192 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2146449 0.8759216 0.6684523 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0614464106 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.04D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000100 0.000151 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.692586537 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-07 6.06D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.42D-10 2.48D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.06D-13 7.54D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.72D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002445490 0.001067870 -0.003163046 2 6 0.012247528 -0.023136005 -0.006211514 3 6 0.012247528 -0.023136005 0.006211514 4 6 0.002445490 0.001067870 0.003163046 5 1 -0.001359106 0.001347337 0.000171490 6 1 -0.001359106 0.001347337 -0.000171490 7 6 0.001429369 -0.000423796 -0.000245520 8 1 -0.000557935 0.000211396 -0.000086217 9 1 0.000964444 0.000516917 0.000201359 10 6 0.001429369 -0.000423796 0.000245520 11 1 -0.000557935 0.000211396 0.000086217 12 1 0.000964444 0.000516917 -0.000201359 13 1 0.000347393 -0.000738069 0.000389898 14 1 0.000347393 -0.000738069 -0.000389898 15 6 -0.016394064 0.020451562 -0.007238433 16 1 -0.000206479 -0.000511522 0.000728985 17 6 -0.016394064 0.020451562 0.007238433 18 1 -0.000206479 -0.000511522 -0.000728985 19 6 -0.001602051 0.002365463 -0.000914220 20 6 -0.001602051 0.002365463 0.000914220 21 8 0.000828227 -0.001185897 0.000313798 22 8 0.000828227 -0.001185897 -0.000313798 23 8 0.003714369 0.000069488 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023136005 RMS 0.006610774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002086 at pt 27 Maximum DWI gradient std dev = 0.004121957 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 1.67354 # 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 0.707326 2.405346 0.681198 2 6 0 -0.041574 1.352865 1.333685 3 6 0 -0.041574 1.352865 -1.333685 4 6 0 0.707326 2.405346 -0.681198 5 1 0 1.402176 3.019749 1.248948 6 1 0 1.402176 3.019749 -1.248948 7 6 0 -1.443271 1.097609 0.777931 8 1 0 -1.835359 0.158290 1.178602 9 1 0 -2.107613 1.885900 1.152221 10 6 0 -1.443271 1.097609 -0.777931 11 1 0 -1.835359 0.158290 -1.178602 12 1 0 -2.107613 1.885900 -1.152221 13 1 0 0.024471 1.296873 -2.419436 14 1 0 0.024471 1.296873 2.419436 15 6 0 1.019305 -0.240162 -0.735452 16 1 0 1.933693 -0.102423 -1.305004 17 6 0 1.019305 -0.240162 0.735452 18 1 0 1.933693 -0.102423 1.305004 19 6 0 0.180648 -1.407548 -1.143494 20 6 0 0.180648 -1.407548 1.143494 21 8 0 -0.079968 -1.816700 -2.241814 22 8 0 -0.079968 -1.816700 2.241814 23 8 0 -0.400496 -1.968965 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447172 0.000000 3 C 2.393391 2.667370 0.000000 4 C 1.362396 2.393391 1.447172 0.000000 5 H 1.087496 2.206829 3.396014 2.141441 0.000000 6 H 2.141441 3.396014 2.206829 1.087496 2.497896 7 C 2.518849 1.529305 2.547319 2.909347 3.465985 8 H 3.429566 2.160724 3.310024 3.869543 4.321404 9 H 2.900960 2.141395 3.276030 3.399284 3.689659 10 C 2.909347 2.547319 1.529305 2.518849 3.987409 11 H 3.869543 3.310024 2.160724 3.429566 4.956065 12 H 3.399284 3.276030 2.141395 2.900960 4.401119 13 H 3.362876 3.754120 1.089198 2.171745 4.280586 14 H 2.171745 1.089198 3.754120 3.362876 2.497282 15 C 3.017108 2.818604 2.005264 2.664393 3.835552 16 H 3.426059 3.603085 2.453643 2.860422 4.068555 17 C 2.664393 2.005264 2.818604 3.017108 3.322242 18 H 2.860422 2.453643 3.603085 3.426059 3.167588 19 C 4.259701 3.715600 2.775867 3.876760 5.178501 20 C 3.876760 2.775867 3.715600 4.259701 4.593932 21 O 5.195143 4.778265 3.297320 4.569577 6.146008 22 O 4.569577 3.297320 4.778265 5.195143 5.154976 23 O 4.563540 3.597513 3.597513 4.563540 5.449474 6 7 8 9 10 6 H 0.000000 7 C 3.987409 0.000000 8 H 4.956065 1.093888 0.000000 9 H 4.401119 1.096743 1.749130 0.000000 10 C 3.465985 1.555862 2.205464 2.188205 0.000000 11 H 4.321404 2.205464 2.357203 2.914017 1.093888 12 H 3.689659 2.188205 2.914017 2.304443 1.096743 13 H 2.497282 3.523795 4.207281 4.201128 2.210998 14 H 4.280586 2.210998 2.508986 2.549229 3.523795 15 C 3.322242 3.185003 3.459982 4.226235 2.802805 16 H 3.167588 4.145187 4.521285 5.130646 3.622398 17 C 3.835552 2.802805 2.916205 3.804136 3.185003 18 H 4.068555 3.622398 3.780172 4.506541 4.145187 19 C 4.593932 3.550324 3.450835 4.620958 3.007751 20 C 5.178501 3.007751 2.552913 4.010363 3.550324 21 O 5.154976 4.412556 4.322178 5.416647 3.534791 22 O 6.146008 3.534791 2.848228 4.359793 4.412556 23 O 5.449474 3.331131 2.823676 4.370566 3.331131 11 12 13 14 15 11 H 0.000000 12 H 1.749130 0.000000 13 H 2.508986 2.549229 0.000000 14 H 4.207281 4.201128 4.838873 0.000000 15 C 2.916205 3.804136 2.487564 3.647669 0.000000 16 H 3.780172 4.506541 2.616317 4.413005 1.086032 17 C 3.459982 4.226235 3.647669 2.487564 1.470904 18 H 4.521285 5.130646 4.413005 2.616317 2.240209 19 C 2.552913 4.010363 2.994380 4.475797 1.494200 20 C 3.450835 4.620958 4.475797 2.994380 2.365708 21 O 2.848228 4.359793 3.120384 5.606470 2.441926 22 O 4.322178 5.416647 5.606470 3.120384 3.543725 23 O 2.823676 4.370566 4.086559 4.086559 2.354886 16 17 18 19 20 16 H 0.000000 17 C 2.240209 0.000000 18 H 2.610008 1.086032 0.000000 19 C 2.191484 2.365708 3.282021 0.000000 20 C 3.282021 1.494200 2.191484 2.286989 0.000000 21 O 2.805564 3.543725 4.424195 1.200680 3.419889 22 O 4.424195 2.441926 2.805564 3.419889 1.200680 23 O 3.261204 2.354886 3.261204 1.400178 1.400178 21 22 23 21 O 0.000000 22 O 4.483629 0.000000 23 O 2.269726 2.269726 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2177989 0.8789139 0.6696554 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.9064999413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000121 0.000170 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.697442606 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-02 5.26D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-07 5.66D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.60D-10 2.41D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.13D-13 8.08D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.48D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 401 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002753256 0.000933367 -0.003240732 2 6 0.014103668 -0.026236603 -0.007040961 3 6 0.014103668 -0.026236603 0.007040960 4 6 0.002753256 0.000933367 0.003240732 5 1 -0.001624939 0.001542720 0.000227226 6 1 -0.001624939 0.001542720 -0.000227226 7 6 0.001834152 -0.000540257 -0.000286574 8 1 -0.000634446 0.000245220 -0.000098490 9 1 0.001132398 0.000583096 0.000239104 10 6 0.001834152 -0.000540257 0.000286574 11 1 -0.000634446 0.000245220 0.000098490 12 1 0.001132398 0.000583096 -0.000239104 13 1 0.000407565 -0.000853357 0.000451704 14 1 0.000407565 -0.000853357 -0.000451704 15 6 -0.018866292 0.023342683 -0.008034526 16 1 -0.000309128 -0.000447748 0.000841592 17 6 -0.018866292 0.023342683 0.008034526 18 1 -0.000309128 -0.000447748 -0.000841592 19 6 -0.002035841 0.002820854 -0.001008390 20 6 -0.002035841 0.002820854 0.001008390 21 8 0.001004712 -0.001343767 0.000409659 22 8 0.001004712 -0.001343767 -0.000409659 23 8 0.004469788 -0.000092419 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026236603 RMS 0.007537988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002690 at pt 28 Maximum DWI gradient std dev = 0.003420746 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 1.95247 # 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 0.709111 2.405848 0.679080 2 6 0 -0.032181 1.335497 1.329020 3 6 0 -0.032181 1.335497 -1.329020 4 6 0 0.709111 2.405848 -0.679080 5 1 0 1.389440 3.032284 1.251163 6 1 0 1.389440 3.032284 -1.251163 7 6 0 -1.441971 1.097225 0.777734 8 1 0 -1.840358 0.160199 1.177846 9 1 0 -2.098622 1.890605 1.154169 10 6 0 -1.441971 1.097225 -0.777734 11 1 0 -1.840358 0.160199 -1.177846 12 1 0 -2.098622 1.890605 -1.154169 13 1 0 0.027770 1.290045 -2.416036 14 1 0 0.027770 1.290045 2.416036 15 6 0 1.006656 -0.224675 -0.740665 16 1 0 1.931737 -0.105365 -1.298791 17 6 0 1.006656 -0.224675 0.740665 18 1 0 1.931737 -0.105365 1.298791 19 6 0 0.179231 -1.405623 -1.144149 20 6 0 0.179231 -1.405623 1.144149 21 8 0 -0.079451 -1.817367 -2.241599 22 8 0 -0.079451 -1.817367 2.241599 23 8 0 -0.398212 -1.969055 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455193 0.000000 3 C 2.393247 2.658039 0.000000 4 C 1.358160 2.393247 1.455193 0.000000 5 H 1.087451 2.214985 3.399623 2.140352 0.000000 6 H 2.140352 3.399623 2.214985 1.087451 2.502326 7 C 2.519797 1.532383 2.546113 2.908944 3.462005 8 H 3.433875 2.161870 3.306841 3.871809 4.322713 9 H 2.893881 2.146834 3.277888 3.392586 3.671433 10 C 2.908944 2.546113 1.532383 2.519797 3.984691 11 H 3.871809 3.306841 2.161870 3.433875 4.957878 12 H 3.392586 3.277888 2.146834 2.893881 4.388124 13 H 3.359908 3.745811 1.089617 2.173996 4.282276 14 H 2.173996 1.089617 3.745811 3.359908 2.499295 15 C 3.003974 2.792295 1.964556 2.648013 3.836885 16 H 3.422423 3.583078 2.435974 2.860952 4.079362 17 C 2.648013 1.964556 2.792295 3.003974 3.318873 18 H 2.860952 2.435974 3.583078 3.422423 3.184524 19 C 4.258197 3.697971 2.755469 3.876128 5.186246 20 C 3.876128 2.755469 3.697971 4.258197 4.601204 21 O 5.194973 4.763623 3.282619 4.571525 6.154360 22 O 4.571525 3.282619 4.763623 5.194973 5.163112 23 O 4.563670 3.580549 3.580549 4.563670 5.456602 6 7 8 9 10 6 H 0.000000 7 C 3.984691 0.000000 8 H 4.957878 1.093992 0.000000 9 H 4.388124 1.096515 1.749733 0.000000 10 C 3.462005 1.555468 2.204772 2.189267 0.000000 11 H 4.322713 2.204772 2.355691 2.915355 1.093992 12 H 3.671433 2.189267 2.915355 2.308338 1.096515 13 H 2.499295 3.521006 4.205049 4.198640 2.209378 14 H 4.282276 2.209378 2.509894 2.544508 3.521006 15 C 3.318873 3.169973 3.454605 4.208035 2.782906 16 H 3.184524 4.140058 4.520282 5.122958 3.619340 17 C 3.836885 2.782906 2.905984 3.779966 3.169973 18 H 4.079362 3.619340 3.783364 4.499844 4.140058 19 C 4.601204 3.547700 3.452853 4.619090 3.004463 20 C 5.186246 3.004463 2.555713 4.006723 3.547700 21 O 5.163112 4.412219 4.324830 5.418242 3.534715 22 O 6.154360 3.534715 2.853617 4.359887 4.412219 23 O 5.456602 3.331122 2.828573 4.372696 3.331122 11 12 13 14 15 11 H 0.000000 12 H 1.749733 0.000000 13 H 2.509894 2.544508 0.000000 14 H 4.205049 4.198640 4.832072 0.000000 15 C 2.905984 3.779966 2.461597 3.635568 0.000000 16 H 3.783364 4.499844 2.611607 4.401386 1.086975 17 C 3.454605 4.208035 3.635568 2.461597 1.481330 18 H 4.520282 5.122958 4.401386 2.611607 2.242630 19 C 2.555713 4.006723 2.984503 4.468163 1.497354 20 C 3.452853 4.619090 4.468163 2.984503 2.373140 21 O 2.853617 4.359887 3.114151 5.600095 2.443175 22 O 4.324830 5.418242 5.600095 3.114151 3.551084 23 O 2.828573 4.372696 4.079267 4.079267 2.359047 16 17 18 19 20 16 H 0.000000 17 C 2.242630 0.000000 18 H 2.597583 1.086975 0.000000 19 C 2.187661 2.373140 3.275653 0.000000 20 C 3.275653 1.497354 2.187661 2.288297 0.000000 21 O 2.804410 3.551084 4.417035 1.200353 3.420488 22 O 4.417035 2.443175 2.804410 3.420488 1.200353 23 O 3.254053 2.359047 3.254053 1.399990 1.399990 21 22 23 21 O 0.000000 22 O 4.483198 0.000000 23 O 2.269225 2.269225 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2210313 0.8819474 0.6708531 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.7869240056 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.10D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000141 0.000188 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000025 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.702881136 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-02 5.38D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-07 6.11D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.55D-10 2.21D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.00D-13 8.21D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.19D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002970045 0.000656563 -0.003153749 2 6 0.015675257 -0.028655651 -0.007689838 3 6 0.015675257 -0.028655651 0.007689838 4 6 0.002970045 0.000656563 0.003153749 5 1 -0.001878204 0.001694255 0.000281146 6 1 -0.001878204 0.001694255 -0.000281146 7 6 0.002289147 -0.000680426 -0.000317240 8 1 -0.000699848 0.000277652 -0.000106317 9 1 0.001293281 0.000637269 0.000271451 10 6 0.002289147 -0.000680426 0.000317240 11 1 -0.000699848 0.000277652 0.000106317 12 1 0.001293281 0.000637269 -0.000271451 13 1 0.000473115 -0.000967132 0.000507295 14 1 0.000473115 -0.000967132 -0.000507295 15 6 -0.020982405 0.025690384 -0.008519992 16 1 -0.000435770 -0.000334878 0.000942833 17 6 -0.020982405 0.025690384 0.008519992 18 1 -0.000435770 -0.000334878 -0.000942833 19 6 -0.002507715 0.003305037 -0.001069226 20 6 -0.002507715 0.003305037 0.001069226 21 8 0.001194131 -0.001474541 0.000515820 22 8 0.001194131 -0.001474541 -0.000515820 23 8 0.005217930 -0.000297062 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028655651 RMS 0.008290972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003168 at pt 28 Maximum DWI gradient std dev = 0.002937556 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 2.23140 # 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 0.710855 2.406109 0.677222 2 6 0 -0.022700 1.318284 1.324396 3 6 0 -0.022700 1.318284 -1.324396 4 6 0 0.710855 2.406109 -0.677222 5 1 0 1.376004 3.044746 1.253572 6 1 0 1.376004 3.044746 -1.253572 7 6 0 -1.440496 1.096784 0.777538 8 1 0 -1.845377 0.162178 1.177113 9 1 0 -2.089253 1.895273 1.156163 10 6 0 -1.440496 1.096784 -0.777538 11 1 0 -1.845377 0.162178 -1.177113 12 1 0 -2.089253 1.895273 -1.156163 13 1 0 0.031278 1.282978 -2.412538 14 1 0 0.031278 1.282978 2.412538 15 6 0 0.993883 -0.209198 -0.745669 16 1 0 1.928918 -0.107178 -1.292347 17 6 0 0.993883 -0.209198 0.745669 18 1 0 1.928918 -0.107178 1.292347 19 6 0 0.177640 -1.403560 -1.144779 20 6 0 0.177640 -1.403560 1.144779 21 8 0 -0.078889 -1.818033 -2.241351 22 8 0 -0.078889 -1.818033 2.241351 23 8 0 -0.395782 -1.969234 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462976 0.000000 3 C 2.393312 2.648793 0.000000 4 C 1.354444 2.393312 1.462976 0.000000 5 H 1.087410 2.223074 3.403376 2.139684 0.000000 6 H 2.139684 3.403376 2.223074 1.087410 2.507144 7 C 2.520457 1.535663 2.545061 2.908430 3.457432 8 H 3.437941 2.163429 3.303980 3.874029 4.323464 9 H 2.886337 2.152176 3.279746 3.385684 3.652230 10 C 2.908430 2.545061 1.535663 2.520457 3.981537 11 H 3.874029 3.303980 2.163429 3.437941 4.959307 12 H 3.385684 3.279746 2.152176 2.886337 4.374485 13 H 3.357062 3.737491 1.090051 2.175906 4.283979 14 H 2.175906 1.090051 3.737491 3.357062 2.501063 15 C 2.990745 2.766191 1.923946 2.631467 3.838116 16 H 3.417526 3.562036 2.416978 2.859836 4.089259 17 C 2.631467 1.923946 2.766191 2.990745 3.315439 18 H 2.859836 2.416978 3.562036 3.417526 3.200288 19 C 4.256475 3.680408 2.735111 3.875113 5.193803 20 C 3.875113 2.735111 3.680408 4.256475 4.608182 21 O 5.194722 4.749126 3.268095 4.573135 6.162615 22 O 4.573135 3.268095 4.749126 5.194722 5.170981 23 O 4.563650 3.563846 3.563846 4.563650 5.463577 6 7 8 9 10 6 H 0.000000 7 C 3.981537 0.000000 8 H 4.959307 1.094111 0.000000 9 H 4.374485 1.096279 1.750296 0.000000 10 C 3.457432 1.555076 2.204105 2.190358 0.000000 11 H 4.323464 2.204105 2.354226 2.916723 1.094111 12 H 3.652230 2.190358 2.916723 2.312325 1.096279 13 H 2.501063 3.518148 4.202810 4.196091 2.207716 14 H 4.283979 2.207716 2.510837 2.539692 3.518148 15 C 3.315439 3.154671 3.449117 4.189450 2.762754 16 H 3.200288 4.133630 4.518416 5.113776 3.614900 17 C 3.838116 2.762754 2.895766 3.755401 3.154671 18 H 4.089259 3.614900 3.785648 4.491554 4.133630 19 C 4.608182 3.544770 3.454752 4.616865 3.000825 20 C 5.193803 3.000825 2.558355 4.002654 3.544770 21 O 5.170981 4.411782 4.327541 5.419715 3.534527 22 O 6.162615 3.534527 2.859076 4.359798 4.411782 23 O 5.463577 3.331136 2.833697 4.374812 3.331136 11 12 13 14 15 11 H 0.000000 12 H 1.750296 0.000000 13 H 2.510837 2.539692 0.000000 14 H 4.202810 4.196091 4.825075 0.000000 15 C 2.895766 3.755401 2.435498 3.623185 0.000000 16 H 3.785648 4.491554 2.605456 4.388592 1.087913 17 C 3.449117 4.189450 3.623185 2.435498 1.491338 18 H 4.518416 5.113776 4.388592 2.605456 2.244595 19 C 2.558355 4.002654 2.974243 4.460203 1.500681 20 C 3.454752 4.616865 4.460203 2.974243 2.380451 21 O 2.859076 4.359798 3.107686 5.593486 2.444638 22 O 4.327541 5.419715 5.593486 3.107686 3.558297 23 O 2.833697 4.374812 4.071806 4.071806 2.363244 16 17 18 19 20 16 H 0.000000 17 C 2.244595 0.000000 18 H 2.584693 1.087913 0.000000 19 C 2.183886 2.380451 3.269123 0.000000 20 C 3.269123 1.500681 2.183886 2.289558 0.000000 21 O 2.803378 3.558297 4.409686 1.200027 3.421034 22 O 4.409686 2.444638 2.803378 3.421034 1.200027 23 O 3.246790 2.363244 3.246790 1.399757 1.399757 21 22 23 21 O 0.000000 22 O 4.482702 0.000000 23 O 2.268686 2.268686 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2243606 0.8850380 0.6720523 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.7105647398 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.12D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000160 0.000205 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000030 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708775767 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.96D-01 9.56D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.23D-02 5.47D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-07 6.71D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.34D-10 2.21D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.77D-13 7.97D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.95D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003093236 0.000250915 -0.002935023 2 6 0.016886003 -0.030301286 -0.008127324 3 6 0.016886003 -0.030301286 0.008127324 4 6 0.003093236 0.000250915 0.002935023 5 1 -0.002110258 0.001796454 0.000329457 6 1 -0.002110258 0.001796454 -0.000329457 7 6 0.002779974 -0.000834252 -0.000334687 8 1 -0.000751568 0.000308593 -0.000108890 9 1 0.001441670 0.000678918 0.000296145 10 6 0.002779974 -0.000834252 0.000334687 11 1 -0.000751568 0.000308593 0.000108890 12 1 0.001441670 0.000678918 -0.000296145 13 1 0.000542438 -0.001076106 0.000552985 14 1 0.000542438 -0.001076106 -0.000552985 15 6 -0.022667796 0.027390325 -0.008676491 16 1 -0.000575867 -0.000183700 0.001027676 17 6 -0.022667796 0.027390325 0.008676491 18 1 -0.000575867 -0.000183700 -0.001027676 19 6 -0.003000985 0.003809981 -0.001096755 20 6 -0.003000985 0.003809981 0.001096755 21 8 0.001392230 -0.001574022 0.000627478 22 8 0.001392230 -0.001574022 -0.000627478 23 8 0.005941847 -0.000531640 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030301286 RMS 0.008841726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003571 at pt 19 Maximum DWI gradient std dev = 0.002604434 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 2.51032 # 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 0.712552 2.406099 0.675612 2 6 0 -0.013140 1.301258 1.319828 3 6 0 -0.013140 1.301258 -1.319828 4 6 0 0.712552 2.406099 -0.675612 5 1 0 1.361815 3.057100 1.256162 6 1 0 1.361815 3.057100 -1.256162 7 6 0 -1.438819 1.096281 0.777347 8 1 0 -1.850433 0.164251 1.176420 9 1 0 -2.079440 1.899935 1.158187 10 6 0 -1.438819 1.096281 -0.777347 11 1 0 -1.850433 0.164251 -1.176420 12 1 0 -2.079440 1.899935 -1.158187 13 1 0 0.035066 1.275586 -2.408949 14 1 0 0.035066 1.275586 2.408949 15 6 0 0.980963 -0.193757 -0.750421 16 1 0 1.925241 -0.107832 -1.285683 17 6 0 0.980963 -0.193757 0.750421 18 1 0 1.925241 -0.107832 1.285683 19 6 0 0.175855 -1.401322 -1.145385 20 6 0 0.175855 -1.401322 1.145385 21 8 0 -0.078272 -1.818698 -2.241068 22 8 0 -0.078272 -1.818698 2.241068 23 8 0 -0.393184 -1.969506 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470482 0.000000 3 C 2.393550 2.639655 0.000000 4 C 1.351223 2.393550 1.470482 0.000000 5 H 1.087374 2.231039 3.407228 2.139414 0.000000 6 H 2.139414 3.407228 2.231039 1.087374 2.512323 7 C 2.520788 1.539111 2.544154 2.907767 3.452191 8 H 3.441742 2.165409 3.301467 3.876183 4.323595 9 H 2.878246 2.157346 3.281550 3.378497 3.631923 10 C 2.907767 2.544154 1.539111 2.520788 3.977878 11 H 3.876183 3.301467 2.165409 3.441742 4.960299 12 H 3.378497 3.281550 2.157346 2.878246 4.360085 13 H 3.354335 3.729176 1.090489 2.177500 4.285684 14 H 2.177500 1.090489 3.729176 3.354335 2.502593 15 C 2.977392 2.740299 1.883490 2.614745 3.839205 16 H 3.411325 3.539991 2.396668 2.857035 4.098196 17 C 2.614745 1.883490 2.740299 2.977392 3.311932 18 H 2.857035 2.396668 3.539991 3.411325 3.214827 19 C 4.254472 3.662913 2.714791 3.873653 5.201101 20 C 3.873653 2.714791 3.662913 4.254472 4.614791 21 O 5.194357 4.734802 3.253776 4.574382 6.170727 22 O 4.574382 3.253776 4.734802 5.194357 5.178542 23 O 4.563444 3.547432 3.547432 4.563444 5.470350 6 7 8 9 10 6 H 0.000000 7 C 3.977878 0.000000 8 H 4.960299 1.094242 0.000000 9 H 4.360085 1.096036 1.750822 0.000000 10 C 3.452191 1.554694 2.203477 2.191472 0.000000 11 H 4.323595 2.203477 2.352840 2.918122 1.094242 12 H 3.631923 2.191472 2.918122 2.316374 1.096036 13 H 2.502593 3.515248 4.200600 4.193496 2.206039 14 H 4.285684 2.206039 2.511831 2.534828 3.515248 15 C 3.311932 3.139047 3.443500 4.170420 2.742311 16 H 3.214827 4.125879 4.515716 5.103048 3.609043 17 C 3.839205 2.742311 2.885558 3.730401 3.139047 18 H 4.098196 3.609043 3.787041 4.481613 4.125879 19 C 4.614791 3.541482 3.456536 4.614228 2.996772 20 C 5.201101 2.996772 2.560825 3.998102 3.541482 21 O 5.178542 4.411238 4.330343 5.421056 3.534215 22 O 6.170727 3.534215 2.864632 4.359535 4.411238 23 O 5.470350 3.331167 2.839095 4.376921 3.331167 11 12 13 14 15 11 H 0.000000 12 H 1.750822 0.000000 13 H 2.511831 2.534828 0.000000 14 H 4.200600 4.193496 4.817897 0.000000 15 C 2.885558 3.730401 2.409233 3.610444 0.000000 16 H 3.787041 4.481613 2.597755 4.374575 1.088829 17 C 3.443500 4.170420 3.610444 2.409233 1.500842 18 H 4.515716 5.103048 4.374575 2.597755 2.246055 19 C 2.560825 3.998102 2.963486 4.451848 1.504131 20 C 3.456536 4.614228 4.451848 2.963486 2.387571 21 O 2.864632 4.359535 3.100907 5.586600 2.446312 22 O 4.330343 5.421056 5.586600 3.100907 3.565308 23 O 2.839095 4.376921 4.064118 4.064118 2.367424 16 17 18 19 20 16 H 0.000000 17 C 2.246055 0.000000 18 H 2.571365 1.088829 0.000000 19 C 2.180172 2.387571 3.262447 0.000000 20 C 3.262447 1.504131 2.180172 2.290770 0.000000 21 O 2.802479 3.565308 4.402170 1.199710 3.421528 22 O 4.402170 2.446312 2.802479 3.421528 1.199710 23 O 3.239429 2.367424 3.239429 1.399480 1.399480 21 22 23 21 O 0.000000 22 O 4.482137 0.000000 23 O 2.268105 2.268105 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2278036 0.8882003 0.6732591 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.6847002756 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.11D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000177 0.000221 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000035 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.714982976 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.96D-01 8.67D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-02 5.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.47D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-07 7.11D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.04D-10 2.24D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.52D-13 7.55D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.69D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003125572 -0.000257694 -0.002622449 2 6 0.017662246 -0.031104769 -0.008327063 3 6 0.017662246 -0.031104769 0.008327063 4 6 0.003125572 -0.000257694 0.002622449 5 1 -0.002313166 0.001846701 0.000368656 6 1 -0.002313166 0.001846701 -0.000368656 7 6 0.003287878 -0.000986828 -0.000337017 8 1 -0.000786277 0.000337550 -0.000105832 9 1 0.001571178 0.000707471 0.000311150 10 6 0.003287878 -0.000986828 0.000337017 11 1 -0.000786277 0.000337550 0.000105832 12 1 0.001571178 0.000707471 -0.000311150 13 1 0.000612128 -0.001175228 0.000584902 14 1 0.000612128 -0.001175228 -0.000584902 15 6 -0.023851760 0.028349887 -0.008504324 16 1 -0.000717257 -0.000008448 0.001092492 17 6 -0.023851760 0.028349887 0.008504324 18 1 -0.000717257 -0.000008448 -0.001092492 19 6 -0.003495592 0.004320130 -0.001093098 20 6 -0.003495592 0.004320130 0.001093098 21 8 0.001593111 -0.001637682 0.000739495 22 8 0.001593111 -0.001637682 -0.000739495 23 8 0.006623874 -0.000782182 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031104769 RMS 0.009166667 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 = 0.000003954 at pt 19 Maximum DWI gradient std dev = 0.002388917 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 2.78925 # 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 0.714200 2.405792 0.674230 2 6 0 -0.003522 1.284450 1.315330 3 6 0 -0.003522 1.284450 -1.315330 4 6 0 0.714200 2.405792 -0.674230 5 1 0 1.346791 3.069330 1.258918 6 1 0 1.346791 3.069330 -1.258918 7 6 0 -1.436909 1.095712 0.777163 8 1 0 -1.855530 0.166445 1.175784 9 1 0 -2.069116 1.904623 1.160222 10 6 0 -1.436909 1.095712 -0.777163 11 1 0 -1.855530 0.166445 -1.175784 12 1 0 -2.069116 1.904623 -1.160222 13 1 0 0.039194 1.267791 -2.405286 14 1 0 0.039194 1.267791 2.405286 15 6 0 0.967872 -0.178386 -0.754883 16 1 0 1.920719 -0.107321 -1.278797 17 6 0 0.967872 -0.178386 0.754883 18 1 0 1.920719 -0.107321 1.278797 19 6 0 0.173850 -1.398868 -1.145967 20 6 0 0.173850 -1.398868 1.145967 21 8 0 -0.077589 -1.819365 -2.240748 22 8 0 -0.077589 -1.819365 2.240748 23 8 0 -0.390384 -1.969874 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477681 0.000000 3 C 2.393927 2.630660 0.000000 4 C 1.348461 2.393927 1.477681 0.000000 5 H 1.087343 2.238823 3.411143 2.139513 0.000000 6 H 2.139513 3.411143 2.238823 1.087343 2.517836 7 C 2.520749 1.542674 2.543373 2.906910 3.446192 8 H 3.445249 2.167796 3.299321 3.878239 4.323021 9 H 2.869531 2.162256 3.283238 3.370940 3.610361 10 C 2.906910 2.543373 1.542674 2.520749 3.973636 11 H 3.878239 3.299321 2.167796 3.445249 4.960784 12 H 3.370940 3.283238 2.162256 2.869531 4.344791 13 H 3.351731 3.720899 1.090920 2.178815 4.287394 14 H 2.178815 1.090920 3.720899 3.351731 2.503900 15 C 2.963898 2.714642 1.843257 2.597851 3.840135 16 H 3.403784 3.516991 2.375093 2.852530 4.106155 17 C 2.597851 1.843257 2.714642 2.963898 3.308367 18 H 2.852530 2.375093 3.516991 3.403784 3.228143 19 C 4.252121 3.645496 2.694502 3.871686 5.208076 20 C 3.871686 2.694502 3.645496 4.252121 4.620968 21 O 5.193841 4.720683 3.239684 4.575244 6.178662 22 O 4.575244 3.239684 4.720683 5.193841 5.185768 23 O 4.563019 3.531342 3.531342 4.563019 5.476881 6 7 8 9 10 6 H 0.000000 7 C 3.973636 0.000000 8 H 4.960784 1.094386 0.000000 9 H 4.344791 1.095790 1.751321 0.000000 10 C 3.446192 1.554327 2.202904 2.192598 0.000000 11 H 4.323021 2.202904 2.351568 2.919556 1.094386 12 H 3.610361 2.192598 2.919556 2.320445 1.095790 13 H 2.503900 3.512332 4.198453 4.190869 2.204377 14 H 4.287394 2.204377 2.512890 2.529963 3.512332 15 C 3.308367 3.123054 3.437730 4.150886 2.721543 16 H 3.228143 4.116786 4.512203 5.090729 3.601749 17 C 3.840135 2.721543 2.875355 3.704933 3.123054 18 H 4.106155 3.601749 3.787561 4.469985 4.116786 19 C 4.620968 3.537783 3.458196 4.611124 2.992239 20 C 5.208076 2.992239 2.563100 3.993014 3.537783 21 O 5.185768 4.410580 4.333268 5.422257 3.533767 22 O 6.178662 3.533767 2.870307 4.359106 4.410580 23 O 5.476881 3.331218 2.844816 4.379039 3.331218 11 12 13 14 15 11 H 0.000000 12 H 1.751321 0.000000 13 H 2.512890 2.529963 0.000000 14 H 4.198453 4.190869 4.810572 0.000000 15 C 2.875355 3.704933 2.382792 3.597296 0.000000 16 H 3.787561 4.469985 2.588444 4.359305 1.089703 17 C 3.437730 4.150886 3.597296 2.382792 1.509767 18 H 4.512203 5.090729 4.359305 2.588444 2.246959 19 C 2.563100 3.993014 2.952132 4.443040 1.507645 20 C 3.458196 4.611124 4.443040 2.952132 2.394427 21 O 2.870307 4.359106 3.093742 5.579409 2.448182 22 O 4.333268 5.422257 5.579409 3.093742 3.572059 23 O 2.844816 4.379039 4.056157 4.056157 2.371526 16 17 18 19 20 16 H 0.000000 17 C 2.246959 0.000000 18 H 2.557595 1.089703 0.000000 19 C 2.176531 2.394427 3.255630 0.000000 20 C 3.255630 1.507645 2.176531 2.291934 0.000000 21 O 2.801728 3.572059 4.394488 1.199410 3.421970 22 O 4.394488 2.448182 2.801728 3.421970 1.199410 23 O 3.231969 2.371526 3.231969 1.399160 1.399160 21 22 23 21 O 0.000000 22 O 4.481496 0.000000 23 O 2.267476 2.267476 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2313773 0.8914484 0.6744788 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7165594969 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.09D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000193 0.000237 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000039 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.721343719 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.78D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.16D-02 5.56D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-07 7.22D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.72D-10 2.17D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.30D-13 6.95D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.45D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.003072054 -0.000834851 -0.002251526 2 6 0.017929198 -0.031005943 -0.008264303 3 6 0.017929198 -0.031005943 0.008264303 4 6 0.003072054 -0.000834851 0.002251526 5 1 -0.002479124 0.001844270 0.000395444 6 1 -0.002479124 0.001844270 -0.000395444 7 6 0.003791032 -0.001120737 -0.000323861 8 1 -0.000799916 0.000363469 -0.000097116 9 1 0.001674500 0.000721923 0.000314561 10 6 0.003791032 -0.001120737 0.000323861 11 1 -0.000799916 0.000363469 0.000097116 12 1 0.001674500 0.000721923 -0.000314561 13 1 0.000677212 -0.001257754 0.000599156 14 1 0.000677212 -0.001257754 -0.000599156 15 6 -0.024460837 0.028482134 -0.008014804 16 1 -0.000846765 0.000174118 0.001134702 17 6 -0.024460837 0.028482134 0.008014804 18 1 -0.000846765 0.000174118 -0.001134702 19 6 -0.003969063 0.004811325 -0.001060700 20 6 -0.003969063 0.004811325 0.001060700 21 8 0.001789408 -0.001660432 0.000846111 22 8 0.001789408 -0.001660432 -0.000846111 23 8 0.007244603 -0.001035045 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031005943 RMS 0.009243384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004362 at pt 19 Maximum DWI gradient std dev = 0.002304395 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.06817 # 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 0.715800 2.405158 0.673058 2 6 0 0.006121 1.267896 1.310927 3 6 0 0.006121 1.267896 -1.310927 4 6 0 0.715800 2.405158 -0.673058 5 1 0 1.330809 3.081446 1.261829 6 1 0 1.330809 3.081446 -1.261829 7 6 0 -1.434728 1.095079 0.776990 8 1 0 -1.860659 0.168793 1.175223 9 1 0 -2.058206 1.909371 1.162245 10 6 0 -1.434728 1.095079 -0.776990 11 1 0 -1.860659 0.168793 -1.175223 12 1 0 -2.058206 1.909371 -1.162245 13 1 0 0.043721 1.259521 -2.401577 14 1 0 0.043721 1.259521 2.401577 15 6 0 0.954585 -0.163132 -0.759016 16 1 0 1.915375 -0.105666 -1.271668 17 6 0 0.954585 -0.163132 0.759016 18 1 0 1.915375 -0.105666 1.271668 19 6 0 0.171595 -1.396154 -1.146526 20 6 0 0.171595 -1.396154 1.146526 21 8 0 -0.076827 -1.820034 -2.240385 22 8 0 -0.076827 -1.820034 2.240385 23 8 0 -0.387341 -1.970344 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484549 0.000000 3 C 2.394411 2.621853 0.000000 4 C 1.346116 2.394411 1.484549 0.000000 5 H 1.087315 2.246369 3.415089 2.139951 0.000000 6 H 2.139951 3.415089 2.246369 1.087315 2.523658 7 C 2.520294 1.546286 2.542698 2.905808 3.439319 8 H 3.448426 2.170555 3.297550 3.880156 4.321633 9 H 2.860108 2.166805 3.284740 3.362923 3.587353 10 C 2.905808 2.542698 1.546286 2.520294 3.968707 11 H 3.880156 3.297550 2.170555 3.448426 4.960669 12 H 3.362923 3.284740 2.166805 2.860108 4.328431 13 H 3.349261 3.712703 1.091330 2.179897 4.289120 14 H 2.179897 1.091330 3.712703 3.349261 2.505001 15 C 2.950249 2.689254 1.803338 2.580798 3.840917 16 H 3.394875 3.493095 2.352331 2.846322 4.113150 17 C 2.580798 1.803338 2.689254 2.950249 3.304792 18 H 2.846322 2.352331 3.493095 3.394875 3.240293 19 C 4.249355 3.628170 2.674242 3.869148 5.214677 20 C 3.869148 2.674242 3.628170 4.249355 4.626659 21 O 5.193135 4.706804 3.225846 4.575698 6.186392 22 O 4.575698 3.225846 4.706804 5.193135 5.192640 23 O 4.562339 3.515613 3.515613 4.562339 5.483140 6 7 8 9 10 6 H 0.000000 7 C 3.968707 0.000000 8 H 4.960669 1.094538 0.000000 9 H 4.328431 1.095544 1.751801 0.000000 10 C 3.439319 1.553981 2.202399 2.193725 0.000000 11 H 4.321633 2.202399 2.350446 2.921026 1.094538 12 H 3.587353 2.193725 2.921026 2.324490 1.095544 13 H 2.505001 3.509436 4.196409 4.188225 2.202756 14 H 4.289120 2.202756 2.514019 2.525143 3.509436 15 C 3.304792 3.106643 3.431772 4.130790 2.700414 16 H 3.240293 4.106334 4.507886 5.076776 3.593005 17 C 3.840917 2.700414 2.865136 3.678964 3.106643 18 H 4.113150 3.593005 3.787223 4.456646 4.106334 19 C 4.626659 3.533615 3.459716 4.607487 2.987152 20 C 5.214677 2.987152 2.565139 3.987325 3.533615 21 O 5.192640 4.409800 4.336343 5.423303 3.533172 22 O 6.186392 3.533172 2.876119 4.358522 4.409800 23 O 5.483140 3.331299 2.850916 4.381186 3.331299 11 12 13 14 15 11 H 0.000000 12 H 1.751801 0.000000 13 H 2.514019 2.525143 0.000000 14 H 4.196409 4.188225 4.803153 0.000000 15 C 2.865136 3.678964 2.356187 3.583708 0.000000 16 H 3.787223 4.456646 2.577502 4.342758 1.090518 17 C 3.431772 4.130790 3.583708 2.356187 1.518033 18 H 4.507886 5.076776 4.342758 2.577502 2.247242 19 C 2.565139 3.987325 2.940087 4.433734 1.511153 20 C 3.459716 4.607487 4.433734 2.940087 2.400940 21 O 2.876119 4.358522 3.086125 5.571894 2.450222 22 O 4.336343 5.423303 5.571894 3.086125 3.578484 23 O 2.850916 4.381186 4.047889 4.047889 2.375476 16 17 18 19 20 16 H 0.000000 17 C 2.247242 0.000000 18 H 2.543335 1.090518 0.000000 19 C 2.172968 2.400940 3.248660 0.000000 20 C 3.248660 1.511153 2.172968 2.293053 0.000000 21 O 2.801132 3.578484 4.386620 1.199131 3.422361 22 O 4.386620 2.450222 2.801132 3.422361 1.199131 23 O 3.224385 2.375476 3.224385 1.398794 1.398794 21 22 23 21 O 0.000000 22 O 4.480771 0.000000 23 O 2.266790 2.266790 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2351011 0.8947978 0.6757166 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8139318337 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.04D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000209 0.000252 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.727683262 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.49D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.11D-02 5.59D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-07 7.14D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.44D-10 1.96D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.12D-13 6.71D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.31D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002937397 -0.001440465 -0.001852178 2 6 0.017610820 -0.029943786 -0.007914150 3 6 0.017610820 -0.029943786 0.007914150 4 6 0.002937397 -0.001440465 0.001852178 5 1 -0.002599580 0.001789383 0.000406559 6 1 -0.002599580 0.001789383 -0.000406559 7 6 0.004264617 -0.001217785 -0.000296481 8 1 -0.000788269 0.000384883 -0.000082917 9 1 0.001742924 0.000720837 0.000304527 10 6 0.004264617 -0.001217785 0.000296481 11 1 -0.000788269 0.000384883 0.000082917 12 1 0.001742924 0.000720837 -0.000304527 13 1 0.000731158 -0.001314965 0.000591602 14 1 0.000731158 -0.001314965 -0.000591602 15 6 -0.024414854 0.027702476 -0.007225189 16 1 -0.000950870 0.000345169 0.001152197 17 6 -0.024414854 0.027702476 0.007225189 18 1 -0.000950870 0.000345169 -0.001152197 19 6 -0.004396094 0.005249473 -0.001002034 20 6 -0.004396094 0.005249473 0.001002034 21 8 0.001972247 -0.001636003 0.000941576 22 8 0.001972247 -0.001636003 -0.000941576 23 8 0.007781010 -0.001278431 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029943786 RMS 0.009048912 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= -0.0000556702 Current lowest Hessian eigenvalue = 0.0002667724 Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004813 at pt 19 Maximum DWI gradient std dev = 0.002331365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.34709 # 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 0.717354 2.404161 0.672073 2 6 0 0.015745 1.251645 1.306652 3 6 0 0.015745 1.251645 -1.306652 4 6 0 0.717354 2.404161 -0.672073 5 1 0 1.313681 3.093483 1.264886 6 1 0 1.313681 3.093483 -1.264886 7 6 0 -1.432223 1.094385 0.776830 8 1 0 -1.865800 0.171335 1.174758 9 1 0 -2.046617 1.914222 1.164221 10 6 0 -1.432223 1.094385 -0.776830 11 1 0 -1.865800 0.171335 -1.174758 12 1 0 -2.046617 1.914222 -1.164221 13 1 0 0.048700 1.250704 -2.397862 14 1 0 0.048700 1.250704 2.397862 15 6 0 0.941070 -0.148056 -0.762775 16 1 0 1.909233 -0.102913 -1.264242 17 6 0 0.941070 -0.148056 0.762775 18 1 0 1.909233 -0.102913 1.264242 19 6 0 0.169042 -1.393128 -1.147064 20 6 0 0.169042 -1.393128 1.147064 21 8 0 -0.075967 -1.820704 -2.239974 22 8 0 -0.075967 -1.820704 2.239974 23 8 0 -0.383992 -1.970929 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491053 0.000000 3 C 2.394973 2.613303 0.000000 4 C 1.344145 2.394973 1.491053 0.000000 5 H 1.087290 2.253608 3.419037 2.140696 0.000000 6 H 2.140696 3.419037 2.253608 1.087290 2.529772 7 C 2.519358 1.549855 2.542093 2.904395 3.431410 8 H 3.451215 2.173632 3.296160 3.881878 4.319279 9 H 2.849874 2.170859 3.285963 3.354333 3.562638 10 C 2.904395 2.542093 1.549855 2.519358 3.962951 11 H 3.881878 3.296160 2.173632 3.451215 4.959830 12 H 3.354333 3.285963 2.170859 2.849874 4.310779 13 H 3.346948 3.704660 1.091708 2.180805 4.290890 14 H 2.180805 1.091708 3.704660 3.346948 2.505922 15 C 2.936434 2.664192 1.763857 2.563608 3.841591 16 H 3.384569 3.468374 2.328502 2.838425 4.119237 17 C 2.563608 1.763857 2.664192 2.936434 3.301292 18 H 2.838425 2.328502 3.468374 3.384569 3.251404 19 C 4.246093 3.610962 2.654014 3.865962 5.220860 20 C 3.865962 2.654014 3.610962 4.246093 4.631820 21 O 5.192191 4.693217 3.212293 4.575713 6.193900 22 O 4.575713 3.212293 4.693217 5.192191 5.199149 23 O 4.561365 3.500301 3.500301 4.561365 5.489107 6 7 8 9 10 6 H 0.000000 7 C 3.962951 0.000000 8 H 4.959830 1.094695 0.000000 9 H 4.310779 1.095301 1.752273 0.000000 10 C 3.431410 1.553661 2.201978 2.194833 0.000000 11 H 4.319279 2.201978 2.349516 2.922528 1.094695 12 H 3.562638 2.194833 2.922528 2.328441 1.095301 13 H 2.505922 3.506599 4.194515 4.185575 2.201206 14 H 4.290890 2.201206 2.515219 2.520412 3.506599 15 C 3.301292 3.089752 3.425575 4.110058 2.678877 16 H 3.251404 4.094487 4.502755 5.061127 3.582795 17 C 3.841591 2.678877 2.854866 3.652455 3.089752 18 H 4.119237 3.582795 3.786039 4.441575 4.094487 19 C 4.631820 3.528901 3.461067 4.603232 2.981417 20 C 5.220860 2.981417 2.566884 3.980955 3.528901 21 O 5.199149 4.408887 4.339598 5.424175 3.532416 22 O 6.193900 3.532416 2.882083 4.357795 4.408887 23 O 5.489107 3.331427 2.857465 4.383393 3.331427 11 12 13 14 15 11 H 0.000000 12 H 1.752273 0.000000 13 H 2.515219 2.520412 0.000000 14 H 4.194515 4.185575 4.795724 0.000000 15 C 2.854866 3.652455 2.329456 3.569661 0.000000 16 H 3.786039 4.441575 2.564948 4.324912 1.091259 17 C 3.425575 4.110058 3.569661 2.329456 1.525550 18 H 4.502755 5.061127 4.324912 2.564948 2.246814 19 C 2.566884 3.980955 2.927255 4.423893 1.514566 20 C 3.461067 4.603232 4.423893 2.927255 2.407014 21 O 2.882083 4.357795 3.077989 5.564046 2.452393 22 O 4.339598 5.424175 5.564046 3.077989 3.584497 23 O 2.857465 4.383393 4.039292 4.039292 2.379177 16 17 18 19 20 16 H 0.000000 17 C 2.246814 0.000000 18 H 2.528484 1.091259 0.000000 19 C 2.169481 2.407014 3.241499 0.000000 20 C 3.241499 1.514566 2.169481 2.294129 0.000000 21 O 2.800692 3.584497 4.378510 1.198875 3.422701 22 O 4.378510 2.452393 2.800692 3.422701 1.198875 23 O 3.216624 2.379177 3.216624 1.398377 1.398377 21 22 23 21 O 0.000000 22 O 4.479948 0.000000 23 O 2.266038 2.266038 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2390009 0.8982672 0.6769774 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.9859435057 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.97D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000224 0.000268 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000047 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.733810450 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.58D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-02 5.61D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.19D-07 6.93D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.22D-10 1.71D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-13 6.61D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.22D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002724438 -0.002029030 -0.001448314 2 6 0.016634904 -0.027854990 -0.007250515 3 6 0.016634904 -0.027854990 0.007250515 4 6 0.002724438 -0.002029030 0.001448314 5 1 -0.002664246 0.001682284 0.000398261 6 1 -0.002664246 0.001682284 -0.000398261 7 6 0.004677902 -0.001258055 -0.000256663 8 1 -0.000747699 0.000399884 -0.000063534 9 1 0.001765925 0.000702057 0.000279010 10 6 0.004677902 -0.001258055 0.000256663 11 1 -0.000747699 0.000399884 0.000063534 12 1 0.001765925 0.000702057 -0.000279010 13 1 0.000765856 -0.001335918 0.000558106 14 1 0.000765856 -0.001335918 -0.000558106 15 6 -0.023626114 0.025930063 -0.006158042 16 1 -0.001016257 0.000484041 0.001142575 17 6 -0.023626114 0.025930063 0.006158042 18 1 -0.001016257 0.000484041 -0.001142575 19 6 -0.004746692 0.005588698 -0.000917701 20 6 -0.004746692 0.005588698 0.000917701 21 8 0.002130300 -0.001556917 0.001018577 22 8 0.002130300 -0.001556917 -0.001018577 23 8 0.008203367 -0.001504234 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027854990 RMS 0.008560072 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 = 0.000005301 at pt 19 Maximum DWI gradient std dev = 0.002500072 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 3.62600 # 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 0.718866 2.402748 0.671254 2 6 0 0.025282 1.235774 1.302559 3 6 0 0.025282 1.235774 -1.302559 4 6 0 0.718866 2.402748 -0.671254 5 1 0 1.295121 3.105517 1.268076 6 1 0 1.295121 3.105517 -1.268076 7 6 0 -1.429314 1.093641 0.776686 8 1 0 -1.870922 0.174129 1.174418 9 1 0 -2.034227 1.919231 1.166098 10 6 0 -1.429314 1.093641 -0.776686 11 1 0 -1.870922 0.174129 -1.174418 12 1 0 -2.034227 1.919231 -1.166098 13 1 0 0.054189 1.241268 -2.394205 14 1 0 0.054189 1.241268 2.394205 15 6 0 0.927285 -0.133248 -0.766097 16 1 0 1.902312 -0.099147 -1.256431 17 6 0 0.927285 -0.133248 0.766097 18 1 0 1.902312 -0.099147 1.256431 19 6 0 0.166125 -1.389721 -1.147583 20 6 0 0.166125 -1.389721 1.147583 21 8 0 -0.074982 -1.821373 -2.239504 22 8 0 -0.074982 -1.821373 2.239504 23 8 0 -0.380242 -1.971655 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497142 0.000000 3 C 2.395585 2.605119 0.000000 4 C 1.342509 2.395585 1.497142 0.000000 5 H 1.087267 2.260447 3.422952 2.141718 0.000000 6 H 2.141718 3.422952 2.260447 1.087267 2.536152 7 C 2.517848 1.553253 2.541518 2.902580 3.422229 8 H 3.453537 2.176947 3.295163 3.883330 4.315742 9 H 2.838693 2.174238 3.286786 3.345022 3.535849 10 C 2.902580 2.541518 1.553253 2.517848 3.956165 11 H 3.883330 3.295163 2.176947 3.453537 4.958088 12 H 3.345022 3.286786 2.174238 2.838693 4.291507 13 H 3.344828 3.696881 1.092042 2.181603 4.292743 14 H 2.181603 1.092042 3.696881 3.344828 2.506692 15 C 2.922447 2.639540 1.724999 2.546314 3.842235 16 H 3.372832 3.442918 2.303776 2.828862 4.124524 17 C 2.546314 1.724999 2.639540 2.922447 3.298013 18 H 2.828862 2.303776 3.442918 3.372832 3.261701 19 C 4.242230 3.593919 2.633833 3.862025 5.226586 20 C 3.862025 2.633833 3.593919 4.242230 4.636412 21 O 5.190946 4.680002 3.199073 4.575238 6.201174 22 O 4.575238 3.199073 4.680002 5.190946 5.205296 23 O 4.560047 3.485500 3.485500 4.560047 5.494774 6 7 8 9 10 6 H 0.000000 7 C 3.956165 0.000000 8 H 4.958088 1.094856 0.000000 9 H 4.291507 1.095062 1.752746 0.000000 10 C 3.422229 1.553372 2.201665 2.195889 0.000000 11 H 4.315742 2.201665 2.348836 2.924050 1.094856 12 H 3.535849 2.195889 2.924050 2.332196 1.095062 13 H 2.506692 3.503873 4.192840 4.182926 2.199759 14 H 4.292743 2.199759 2.516489 2.515822 3.503873 15 C 3.298013 3.072294 3.419070 4.088594 2.656864 16 H 3.261701 4.081181 4.496777 5.043693 3.571082 17 C 3.842235 2.656864 2.844498 3.625358 3.072294 18 H 4.124524 3.571082 3.784006 4.424743 4.081181 19 C 4.636412 3.523538 3.462206 4.598242 2.974907 20 C 5.226586 2.974907 2.568250 3.973796 3.523538 21 O 5.205296 4.407825 4.343074 5.424840 3.531481 22 O 6.201174 3.531481 2.888224 4.356944 4.407825 23 O 5.494774 3.331641 2.864572 4.385709 3.331641 11 12 13 14 15 11 H 0.000000 12 H 1.752746 0.000000 13 H 2.516489 2.515822 0.000000 14 H 4.192840 4.182926 4.788409 0.000000 15 C 2.844498 3.625358 2.302678 3.555151 0.000000 16 H 3.784006 4.424743 2.550843 4.305741 1.091910 17 C 3.419070 4.088594 3.555151 2.302678 1.532194 18 H 4.496777 5.043693 4.305741 2.550843 2.245542 19 C 2.568250 3.973796 2.913537 4.413489 1.517768 20 C 3.462206 4.598242 4.413489 2.913537 2.412521 21 O 2.888224 4.356944 3.069265 5.555872 2.454635 22 O 4.343074 5.424840 5.555872 3.069265 3.589978 23 O 2.864572 4.385709 4.030362 4.030362 2.382493 16 17 18 19 20 16 H 0.000000 17 C 2.245542 0.000000 18 H 2.512862 1.091910 0.000000 19 C 2.166050 2.412521 3.234070 0.000000 20 C 3.234070 1.517768 2.166050 2.295165 0.000000 21 O 2.800391 3.589978 4.370048 1.198645 3.422983 22 O 4.370048 2.454635 2.800391 3.422983 1.198645 23 O 3.208576 2.382493 3.208576 1.397895 1.397895 21 22 23 21 O 0.000000 22 O 4.479009 0.000000 23 O 2.265204 2.265204 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2431125 0.9018813 0.6782660 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.2439586675 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.88D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000241 0.000284 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000051 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.739517885 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.64D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-02 5.63D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-04 1.60D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.06D-07 6.65D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-10 1.64D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-13 6.78D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.34D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002432555 -0.002545919 -0.001057319 2 6 0.014945267 -0.024685350 -0.006248513 3 6 0.014945267 -0.024685350 0.006248513 4 6 0.002432555 -0.002545919 0.001057319 5 1 -0.002659379 0.001522574 0.000365713 6 1 -0.002659379 0.001522574 -0.000365713 7 6 0.004988239 -0.001217458 -0.000205090 8 1 -0.000675468 0.000406317 -0.000039669 9 1 0.001730124 0.000662937 0.000235872 10 6 0.004988239 -0.001217458 0.000205090 11 1 -0.000675468 0.000406317 0.000039669 12 1 0.001730124 0.000662937 -0.000235872 13 1 0.000771526 -0.001306893 0.000494894 14 1 0.000771526 -0.001306893 -0.000494894 15 6 -0.022002844 0.023096487 -0.004845004 16 1 -0.001030653 0.000568662 0.001102192 17 6 -0.022002844 0.023096487 0.004845004 18 1 -0.001030653 0.000568662 -0.001102192 19 6 -0.004982371 0.005767883 -0.000806675 20 6 -0.004982371 0.005767883 0.000806675 21 8 0.002248129 -0.001413907 0.001067452 22 8 0.002248129 -0.001413907 -0.001067452 23 8 0.008469748 -0.001710667 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024685350 RMS 0.007756799 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 = 0.000005786 at pt 19 Maximum DWI gradient std dev = 0.002888288 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27890 NET REACTION COORDINATE UP TO THIS POINT = 3.90490 # 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 0.720336 2.400843 0.670586 2 6 0 0.034639 1.220411 1.298744 3 6 0 0.034639 1.220411 -1.298744 4 6 0 0.720336 2.400843 -0.670586 5 1 0 1.274685 3.117681 1.271376 6 1 0 1.274685 3.117681 -1.271376 7 6 0 -1.425880 1.092867 0.776562 8 1 0 -1.875979 0.177266 1.174247 9 1 0 -2.020876 1.924477 1.167789 10 6 0 -1.425880 1.092867 -0.776562 11 1 0 -1.875979 0.177266 -1.174247 12 1 0 -2.020876 1.924477 -1.167789 13 1 0 0.060254 1.231144 -2.390710 14 1 0 0.060254 1.231144 2.390710 15 6 0 0.913167 -0.118853 -0.768888 16 1 0 1.894615 -0.094523 -1.248094 17 6 0 0.913167 -0.118853 0.768888 18 1 0 1.894615 -0.094523 1.248094 19 6 0 0.162736 -1.385841 -1.148079 20 6 0 0.162736 -1.385841 1.148079 21 8 0 -0.073829 -1.822036 -2.238962 22 8 0 -0.073829 -1.822036 2.238962 23 8 0 -0.375939 -1.972576 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502725 0.000000 3 C 2.396218 2.597489 0.000000 4 C 1.341172 2.396218 1.502725 0.000000 5 H 1.087248 2.266737 3.426787 2.142983 0.000000 6 H 2.142983 3.426787 2.266737 1.087248 2.542752 7 C 2.515606 1.556296 2.540921 2.900221 3.411417 8 H 3.455259 2.180392 3.294586 3.884398 4.310702 9 H 2.826373 2.176695 3.287041 3.334786 3.506450 10 C 2.900221 2.540921 1.556296 2.515606 3.948034 11 H 3.884398 3.294586 2.180392 3.455259 4.955178 12 H 3.334786 3.287041 2.176695 2.826373 4.270128 13 H 3.342968 3.689559 1.092319 2.182368 4.294734 14 H 2.182368 1.092319 3.689559 3.342968 2.507343 15 C 2.908287 2.615443 1.687065 2.528974 3.842984 16 H 3.359630 3.416862 2.278405 2.817675 4.129200 17 C 2.528974 1.687065 2.615443 2.908287 3.295200 18 H 2.817675 2.278405 3.416862 3.359630 3.271560 19 C 4.237621 3.577136 2.613744 3.857187 5.231817 20 C 3.857187 2.613744 3.577136 4.237621 4.640404 21 O 5.189304 4.667292 3.186261 4.574189 6.208202 22 O 4.574189 3.186261 4.667292 5.189304 5.211096 23 O 4.558322 3.471380 3.471380 4.558322 5.500152 6 7 8 9 10 6 H 0.000000 7 C 3.948034 0.000000 8 H 4.955178 1.095019 0.000000 9 H 4.270128 1.094830 1.753220 0.000000 10 C 3.411417 1.553124 2.201492 2.196838 0.000000 11 H 4.310702 2.201492 2.348493 2.925555 1.095019 12 H 3.506450 2.196838 2.925555 2.335579 1.094830 13 H 2.507343 3.501332 4.191488 4.180279 2.198451 14 H 4.294734 2.198451 2.517824 2.511444 3.501332 15 C 3.295200 3.054148 3.412153 4.066266 2.634286 16 H 3.271560 4.066303 4.489875 5.024333 3.557798 17 C 3.842984 2.634286 2.833961 3.597628 3.054148 18 H 4.129200 3.557798 3.781098 4.406119 4.066303 19 C 4.640404 3.517377 3.463071 4.592343 2.967444 20 C 5.231817 2.967444 2.569114 3.965697 3.517377 21 O 5.211096 4.406596 4.346832 5.425247 3.530342 22 O 6.208202 3.530342 2.894577 4.356003 4.406596 23 O 5.500152 3.332021 2.872420 4.388231 3.332021 11 12 13 14 15 11 H 0.000000 12 H 1.753220 0.000000 13 H 2.517824 2.511444 0.000000 14 H 4.191488 4.180279 4.781420 0.000000 15 C 2.833961 3.597628 2.276018 3.540199 0.000000 16 H 3.781098 4.406119 2.535319 4.285226 1.092461 17 C 3.412153 4.066266 3.540199 2.276018 1.537775 18 H 4.489875 5.024333 4.285226 2.535319 2.243223 19 C 2.569114 3.965697 2.898835 4.402515 1.520589 20 C 3.463071 4.592343 4.402515 2.898835 2.417265 21 O 2.894577 4.356003 3.059888 5.547410 2.456850 22 O 4.346832 5.425247 5.547410 3.059888 3.594740 23 O 2.872420 4.388231 4.021142 4.021142 2.385219 16 17 18 19 20 16 H 0.000000 17 C 2.243223 0.000000 18 H 2.496188 1.092461 0.000000 19 C 2.162617 2.417265 3.226229 0.000000 20 C 3.226229 1.520589 2.162617 2.296158 0.000000 21 O 2.800160 3.594740 4.361036 1.198439 3.423197 22 O 4.361036 2.456850 2.800160 3.423197 1.198439 23 O 3.200038 2.385219 3.200038 1.397324 1.397324 21 22 23 21 O 0.000000 22 O 4.477925 0.000000 23 O 2.264263 2.264263 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2474882 0.9056732 0.6795860 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.6026026092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000260 0.000302 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000057 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.744585692 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.68D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-02 5.65D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-04 1.51D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.94D-07 6.31D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.93D-10 1.64D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.79D-13 6.91D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.39D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002056808 -0.002917999 -0.000690661 2 6 0.012524340 -0.020419943 -0.004894960 3 6 0.012524340 -0.020419943 0.004894960 4 6 0.002056808 -0.002917999 0.000690661 5 1 -0.002565249 0.001308266 0.000302234 6 1 -0.002565249 0.001308266 -0.000302234 7 6 0.005130863 -0.001063670 -0.000140140 8 1 -0.000569710 0.000401535 -0.000013027 9 1 0.001618224 0.000600391 0.000173487 10 6 0.005130863 -0.001063670 0.000140140 11 1 -0.000569710 0.000401535 0.000013027 12 1 0.001618224 0.000600391 -0.000173487 13 1 0.000736798 -0.001211215 0.000399405 14 1 0.000736798 -0.001211215 -0.000399405 15 6 -0.019460139 0.019171832 -0.003341275 16 1 -0.000983142 0.000576371 0.001024776 17 6 -0.019460138 0.019171832 0.003341275 18 1 -0.000983142 0.000576371 -0.001024776 19 6 -0.005049952 0.005702269 -0.000665398 20 6 -0.005049952 0.005702269 0.000665398 21 8 0.002302773 -0.001195230 0.001073521 22 8 0.002302773 -0.001195230 -0.001073521 23 8 0.008516773 -0.001905215 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020419943 RMS 0.006630490 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 = 0.000006173 at pt 19 Maximum DWI gradient std dev = 0.003658177 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27887 NET REACTION COORDINATE UP TO THIS POINT = 4.18377 # 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 0.721749 2.398320 0.670056 2 6 0 0.043665 1.205794 1.295384 3 6 0 0.043665 1.205794 -1.295384 4 6 0 0.721749 2.398320 -0.670056 5 1 0 1.251682 3.130194 1.274719 6 1 0 1.251682 3.130194 -1.274719 7 6 0 -1.421729 1.092124 0.776471 8 1 0 -1.880885 0.180902 1.174308 9 1 0 -2.006371 1.930085 1.169131 10 6 0 -1.421729 1.092124 -0.776471 11 1 0 -1.880885 0.180902 -1.174308 12 1 0 -2.006371 1.930085 -1.169131 13 1 0 0.066963 1.220300 -2.387566 14 1 0 0.066963 1.220300 2.387566 15 6 0 0.898627 -0.105127 -0.770992 16 1 0 1.886115 -0.089343 -1.239019 17 6 0 0.898627 -0.105127 0.770992 18 1 0 1.886115 -0.089343 1.239019 19 6 0 0.158696 -1.381362 -1.148544 20 6 0 0.158696 -1.381362 1.148544 21 8 0 -0.072436 -1.822675 -2.238328 22 8 0 -0.072436 -1.822675 2.238328 23 8 0 -0.370824 -1.973810 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507631 0.000000 3 C 2.396846 2.590767 0.000000 4 C 1.340113 2.396846 1.507631 0.000000 5 H 1.087237 2.272234 3.430459 2.144439 0.000000 6 H 2.144439 3.430459 2.272234 1.087237 2.549438 7 C 2.512364 1.558708 2.540252 2.897083 3.398397 8 H 3.456142 2.183794 3.294492 3.884885 4.303647 9 H 2.812643 2.177885 3.286499 3.323326 3.473661 10 C 2.897083 2.540252 1.558708 2.512364 3.938049 11 H 3.884885 3.294492 2.183794 3.456142 4.950660 12 H 3.323326 3.286499 2.177885 2.812643 4.245889 13 H 3.341486 3.683051 1.092527 2.183189 4.296927 14 H 2.183189 1.092527 3.683051 3.341486 2.507924 15 C 2.893986 2.592177 1.650594 2.511717 3.844071 16 H 3.344964 3.390457 2.252816 2.804984 4.133618 17 C 2.511717 1.650594 2.592177 2.893986 3.293280 18 H 2.804984 2.252816 3.390457 3.344964 3.281646 19 C 4.232060 3.560813 2.593872 3.851230 5.236502 20 C 3.851230 2.593872 3.560813 4.232060 4.643778 21 O 5.187121 4.655343 3.173995 4.572418 6.214957 22 O 4.572418 3.173995 4.655343 5.187121 5.216583 23 O 4.556118 3.458280 3.458280 4.556118 5.505296 6 7 8 9 10 6 H 0.000000 7 C 3.938049 0.000000 8 H 4.950660 1.095183 0.000000 9 H 4.245889 1.094608 1.753686 0.000000 10 C 3.398397 1.552943 2.201521 2.197579 0.000000 11 H 4.303647 2.201521 2.348617 2.926960 1.095183 12 H 3.473661 2.197579 2.926960 2.338261 1.094608 13 H 2.507924 3.499109 4.190633 4.177631 2.197329 14 H 4.296927 2.197329 2.519217 2.507408 3.499109 15 C 3.293280 3.035145 3.404657 4.042917 2.611033 16 H 3.281646 4.049679 4.481905 5.002872 3.542831 17 C 3.844071 2.611033 2.823147 3.569260 3.035145 18 H 4.133618 3.542831 3.777236 4.385707 4.049679 19 C 4.643778 3.510208 3.463553 4.585282 2.958769 20 C 5.236502 2.958769 2.569285 3.956466 3.510208 21 O 5.216583 4.405185 4.350964 5.425318 3.528975 22 O 6.214957 3.528975 2.901197 4.355053 4.405185 23 O 5.505296 3.332756 2.881331 4.391158 3.332756 11 12 13 14 15 11 H 0.000000 12 H 1.753686 0.000000 13 H 2.519217 2.507408 0.000000 14 H 4.190633 4.177631 4.775131 0.000000 15 C 2.823147 3.569260 2.249829 3.524898 0.000000 16 H 3.777236 4.385707 2.518658 4.263402 1.092901 17 C 3.404657 4.042917 3.524898 2.249829 1.541984 18 H 4.481905 5.002872 4.263402 2.518658 2.239537 19 C 2.569285 3.956466 2.883095 4.391028 1.522766 20 C 3.463553 4.585282 4.391028 2.883095 2.420928 21 O 2.901197 4.355053 3.049819 5.538774 2.458863 22 O 4.350964 5.425318 5.538774 3.049819 3.598464 23 O 2.881331 4.391158 4.011790 4.011790 2.387029 16 17 18 19 20 16 H 0.000000 17 C 2.239537 0.000000 18 H 2.478038 1.092901 0.000000 19 C 2.159045 2.420928 3.217724 0.000000 20 C 3.217724 1.522766 2.159045 2.297087 0.000000 21 O 2.799818 3.598464 4.351127 1.198252 3.423314 22 O 4.351127 2.458863 2.799818 3.423314 1.198252 23 O 3.190635 2.387029 3.190635 1.396616 1.396616 21 22 23 21 O 0.000000 22 O 4.476656 0.000000 23 O 2.263181 2.263181 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2522044 0.9096851 0.6809352 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.0799706689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000287 0.000323 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000063 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.748792979 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.71D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-02 5.69D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-04 1.42D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-07 5.90D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-10 1.62D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.72D-13 7.02D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.46D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001588714 -0.003035815 -0.000355058 2 6 0.009439654 -0.015151147 -0.003218171 3 6 0.009439654 -0.015151147 0.003218171 4 6 0.001588714 -0.003035815 0.000355058 5 1 -0.002352128 0.001034469 0.000198766 6 1 -0.002352128 0.001034469 -0.000198766 7 6 0.005001609 -0.000752542 -0.000058921 8 1 -0.000430038 0.000381787 0.000012631 9 1 0.001408183 0.000511283 0.000092833 10 6 0.005001609 -0.000752542 0.000058921 11 1 -0.000430038 0.000381787 -0.000012631 12 1 0.001408183 0.000511283 -0.000092833 13 1 0.000649128 -0.001029905 0.000272527 14 1 0.000649128 -0.001029905 -0.000272527 15 6 -0.015947489 0.014229043 -0.001760666 16 1 -0.000865596 0.000486409 0.000899692 17 6 -0.015947489 0.014229043 0.001760666 18 1 -0.000865596 0.000486409 -0.000899692 19 6 -0.004868845 0.005268838 -0.000488769 20 6 -0.004868845 0.005268838 0.000488769 21 8 0.002256315 -0.000887026 0.001012524 22 8 0.002256315 -0.000887026 -0.001012524 23 8 0.008240986 -0.002110790 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015947489 RMS 0.005202373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006267 at pt 28 Maximum DWI gradient std dev = 0.005196318 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27879 NET REACTION COORDINATE UP TO THIS POINT = 4.46257 # 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 0.723044 2.394999 0.669664 2 6 0 0.052109 1.192406 1.292837 3 6 0 0.052109 1.192406 -1.292837 4 6 0 0.723044 2.394999 -0.669664 5 1 0 1.225053 3.143421 1.277899 6 1 0 1.225053 3.143421 -1.277899 7 6 0 -1.416545 1.091589 0.776445 8 1 0 -1.885439 0.185321 1.174698 9 1 0 -1.990550 1.936273 1.169799 10 6 0 -1.416545 1.091589 -0.776445 11 1 0 -1.885439 0.185321 -1.174698 12 1 0 -1.990550 1.936273 -1.169799 13 1 0 0.074354 1.208862 -2.385144 14 1 0 0.074354 1.208862 2.385144 15 6 0 0.883546 -0.092593 -0.772161 16 1 0 1.876737 -0.084311 -1.228923 17 6 0 0.883546 -0.092593 0.772161 18 1 0 1.876737 -0.084311 1.228923 19 6 0 0.153698 -1.376134 -1.148940 20 6 0 0.153698 -1.376134 1.148940 21 8 0 -0.070681 -1.823237 -2.237581 22 8 0 -0.070681 -1.823237 2.237581 23 8 0 -0.364411 -1.975660 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511531 0.000000 3 C 2.397455 2.585673 0.000000 4 C 1.339328 2.397455 1.511531 0.000000 5 H 1.087244 2.276506 3.433793 2.145961 0.000000 6 H 2.145961 3.433793 2.276506 1.087244 2.555798 7 C 2.507612 1.560054 2.539495 2.892741 3.382234 8 H 3.455708 2.186840 3.295002 3.884395 4.293735 9 H 2.797169 2.177367 3.284869 3.310233 3.436421 10 C 2.892741 2.539495 1.560054 2.507612 3.925351 11 H 3.884395 3.295002 2.186840 3.455708 4.943758 12 H 3.310233 3.284869 2.177367 2.797169 4.217645 13 H 3.340594 3.678084 1.092657 2.184168 4.299361 14 H 2.184168 1.092657 3.678084 3.340594 2.508509 15 C 2.879711 2.570356 1.616668 2.494871 3.845928 16 H 3.329057 3.364305 2.227860 2.791193 4.138490 17 C 2.494871 1.616668 2.570356 2.879711 3.293051 18 H 2.791193 2.227860 3.364305 3.329057 3.293227 19 C 4.225271 3.545419 2.574573 3.843866 5.240585 20 C 3.843866 2.574573 3.545419 4.225271 4.646591 21 O 5.184166 4.644677 3.162550 4.569669 6.221351 22 O 4.569669 3.162550 4.644677 5.184166 5.221839 23 O 4.553424 3.446964 3.446964 4.553424 5.510392 6 7 8 9 10 6 H 0.000000 7 C 3.925351 0.000000 8 H 4.943758 1.095348 0.000000 9 H 4.217645 1.094394 1.754111 0.000000 10 C 3.382234 1.552891 2.201850 2.197917 0.000000 11 H 4.293735 2.201850 2.349396 2.928062 1.095348 12 H 3.436421 2.197917 2.928062 2.339598 1.094394 13 H 2.508509 3.497453 4.190572 4.174994 2.196462 14 H 4.299361 2.196462 2.520636 2.504000 3.497453 15 C 3.293051 3.015111 3.396289 4.018450 2.587031 16 H 3.293227 4.031123 4.472591 4.979211 3.526073 17 C 3.845928 2.587031 2.811859 3.540458 3.015111 18 H 4.138490 3.526073 3.772216 4.363733 4.031123 19 C 4.646591 3.501776 3.463454 4.576723 2.948571 20 C 5.240585 2.948571 2.568440 3.945919 3.501776 21 O 5.221839 4.403625 4.355605 5.424947 3.527390 22 O 6.221351 3.527390 2.908156 4.354305 4.403625 23 O 5.510392 3.334348 2.891934 4.394995 3.334348 11 12 13 14 15 11 H 0.000000 12 H 1.754111 0.000000 13 H 2.520636 2.504000 0.000000 14 H 4.190572 4.174994 4.770287 0.000000 15 C 2.811859 3.540458 2.224925 3.509580 0.000000 16 H 3.772216 4.363733 2.501545 4.240561 1.093219 17 C 3.396289 4.018450 3.509580 2.224925 1.544322 18 H 4.472591 4.979211 4.240561 2.501545 2.234017 19 C 2.568440 3.945919 2.866478 4.379298 1.523850 20 C 3.463454 4.576723 4.379298 2.866478 2.422971 21 O 2.908156 4.354305 3.039150 5.530301 2.460311 22 O 4.355605 5.424947 5.530301 3.039150 3.600586 23 O 2.891934 4.394995 4.002825 4.002825 2.387378 16 17 18 19 20 16 H 0.000000 17 C 2.234017 0.000000 18 H 2.457846 1.093219 0.000000 19 C 2.155010 2.422971 3.208100 0.000000 20 C 3.208100 1.523850 2.155010 2.297881 0.000000 21 O 2.798873 3.600586 4.339694 1.198075 3.423269 22 O 4.339694 2.460311 2.798873 3.423269 1.198075 23 O 3.179654 2.387378 3.179654 1.395684 1.395684 21 22 23 21 O 0.000000 22 O 4.475161 0.000000 23 O 2.261919 2.261919 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2573638 0.9139497 0.6822846 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.6915972566 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000327 0.000349 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000071 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.751946173 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.93D-01 7.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-02 5.74D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-04 1.32D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.78D-07 6.55D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.72D-10 1.63D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.66D-13 7.14D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.52D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001025153 -0.002724359 -0.000057574 2 6 0.005940001 -0.009228066 -0.001361283 3 6 0.005940001 -0.009228066 0.001361283 4 6 0.001025153 -0.002724359 0.000057574 5 1 -0.001974784 0.000692263 0.000045610 6 1 -0.001974784 0.000692263 -0.000045610 7 6 0.004429146 -0.000232111 0.000036847 8 1 -0.000261701 0.000341261 0.000029549 9 1 0.001076518 0.000393696 0.000003487 10 6 0.004429146 -0.000232111 -0.000036847 11 1 -0.000261701 0.000341261 -0.000029549 12 1 0.001076518 0.000393696 -0.000003487 13 1 0.000497878 -0.000747177 0.000125269 14 1 0.000497878 -0.000747177 -0.000125269 15 6 -0.011519732 0.008599956 -0.000346754 16 1 -0.000676181 0.000289386 0.000710196 17 6 -0.011519732 0.008599956 0.000346754 18 1 -0.000676181 0.000289386 -0.000710196 19 6 -0.004306696 0.004284854 -0.000275391 20 6 -0.004306696 0.004284854 0.000275391 21 8 0.002038492 -0.000481071 0.000839673 22 8 0.002038492 -0.000481071 -0.000839673 23 8 0.007463815 -0.002377261 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011519732 RMS 0.003561997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005691 at pt 28 Maximum DWI gradient std dev = 0.008572426 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27856 NET REACTION COORDINATE UP TO THIS POINT = 4.74113 # 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 0.723990 2.390737 0.669425 2 6 0 0.059519 1.181353 1.291885 3 6 0 0.059519 1.181353 -1.291885 4 6 0 0.723990 2.390737 -0.669425 5 1 0 1.193567 3.157903 1.280264 6 1 0 1.193567 3.157903 -1.280264 7 6 0 -1.409875 1.091878 0.776564 8 1 0 -1.889117 0.191132 1.175487 9 1 0 -1.973670 1.943489 1.169186 10 6 0 -1.409875 1.091878 -0.776564 11 1 0 -1.889117 0.191132 -1.175487 12 1 0 -1.973670 1.943489 -1.169186 13 1 0 0.082274 1.197646 -2.384237 14 1 0 0.082274 1.197646 2.384237 15 6 0 0.867848 -0.082412 -0.772072 16 1 0 1.866357 -0.081285 -1.217655 17 6 0 0.867848 -0.082412 0.772072 18 1 0 1.866357 -0.081285 1.217655 19 6 0 0.147235 -1.370189 -1.149156 20 6 0 0.147235 -1.370189 1.149156 21 8 0 -0.068366 -1.823557 -2.236762 22 8 0 -0.068366 -1.823557 2.236762 23 8 0 -0.355721 -1.979104 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513799 0.000000 3 C 2.398097 2.583770 0.000000 4 C 1.338850 2.398097 1.513799 0.000000 5 H 1.087277 2.278805 3.436389 2.147169 0.000000 6 H 2.147169 3.436389 2.278805 1.087277 2.560529 7 C 2.500378 1.559704 2.538820 2.886399 3.361560 8 H 3.452924 2.188896 3.296308 3.882047 4.279679 9 H 2.779777 2.174802 3.282008 3.295131 3.393896 10 C 2.886399 2.538820 1.559704 2.500378 3.908569 11 H 3.882047 3.296308 2.188896 3.452924 4.933091 12 H 3.295131 3.282008 2.174802 2.779777 4.184017 13 H 3.340676 3.676228 1.092710 2.185370 4.301877 14 H 2.185370 1.092710 3.676228 3.340676 2.509250 15 C 2.866195 2.551552 1.587672 2.479455 3.849393 16 H 3.313150 3.340166 2.205545 2.777850 4.145430 17 C 2.479455 1.587672 2.551552 2.866195 3.296058 18 H 2.777850 2.205545 3.340166 3.313150 3.308913 19 C 4.217160 3.532242 2.557035 3.835016 5.244093 20 C 3.835016 2.557035 3.532242 4.217160 4.649260 21 O 5.180156 4.636505 3.152559 4.565593 6.227109 22 O 4.565593 3.152559 4.636505 5.180156 5.227074 23 O 4.550759 3.439458 3.439458 4.550759 5.516177 6 7 8 9 10 6 H 0.000000 7 C 3.908569 0.000000 8 H 4.933091 1.095516 0.000000 9 H 4.184017 1.094193 1.754407 0.000000 10 C 3.361560 1.553129 2.202617 2.197510 0.000000 11 H 4.279679 2.202617 2.350975 2.928378 1.095516 12 H 3.393896 2.197510 2.928378 2.338372 1.094193 13 H 2.509250 3.496907 4.191788 4.172530 2.195975 14 H 4.301877 2.195975 2.522009 2.501907 3.496907 15 C 3.296058 2.994203 3.386542 3.993368 2.562616 16 H 3.308913 4.010850 4.461494 4.954042 3.507787 17 C 3.849393 2.562616 2.799719 3.512293 2.994203 18 H 4.145430 3.507787 3.765578 4.341413 4.010850 19 C 4.649260 3.492100 3.462430 4.566553 2.936867 20 C 5.244093 2.936867 2.566154 3.934349 3.492100 21 O 5.227074 4.402220 4.360911 5.424140 3.525844 22 O 6.227109 3.525844 2.915546 4.354369 4.402220 23 O 5.516177 3.338446 2.905684 4.401305 3.338446 11 12 13 14 15 11 H 0.000000 12 H 1.754407 0.000000 13 H 2.522009 2.501907 0.000000 14 H 4.191788 4.172530 4.768473 0.000000 15 C 2.799719 3.512293 2.203350 3.495420 0.000000 16 H 3.765578 4.341413 2.485866 4.218085 1.093419 17 C 3.386542 3.993368 3.495420 2.203350 1.544144 18 H 4.461494 4.954042 4.218085 2.485866 2.226215 19 C 2.566154 3.934349 2.850161 4.368393 1.523103 20 C 3.462430 4.566553 4.368393 2.850161 2.422554 21 O 2.915546 4.354369 3.028548 5.523041 2.460365 22 O 4.360911 5.424140 5.523041 3.028548 3.600161 23 O 2.905684 4.401305 3.996018 3.996018 2.385509 16 17 18 19 20 16 H 0.000000 17 C 2.226215 0.000000 18 H 2.435310 1.093419 0.000000 19 C 2.149731 2.422554 3.196630 0.000000 20 C 3.196630 1.523103 2.149731 2.298311 0.000000 21 O 2.795933 3.600161 4.325698 1.197879 3.422932 22 O 4.325698 2.460365 2.795933 3.422932 1.197879 23 O 3.165759 2.385509 3.165759 1.394382 1.394382 21 22 23 21 O 0.000000 22 O 4.473524 0.000000 23 O 2.260502 2.260502 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2630196 0.9183461 0.6834763 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.4028515933 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000393 0.000387 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000078 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.753941354 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.93D-01 7.76D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.90D-02 5.81D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-04 1.49D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.72D-07 7.43D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.62D-10 1.66D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.61D-13 7.21D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.55D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000418875 -0.001723382 0.000181988 2 6 0.002640831 -0.003589846 0.000239266 3 6 0.002640831 -0.003589846 -0.000239266 4 6 0.000418875 -0.001723382 -0.000181988 5 1 -0.001375013 0.000275880 -0.000149573 6 1 -0.001375013 0.000275880 0.000149573 7 6 0.003151717 0.000504910 0.000121886 8 1 -0.000091077 0.000272652 0.000023537 9 1 0.000624046 0.000254849 -0.000060337 10 6 0.003151717 0.000504910 -0.000121886 11 1 -0.000091077 0.000272652 -0.000023537 12 1 0.000624046 0.000254849 0.000060337 13 1 0.000288423 -0.000376795 -0.000005867 14 1 0.000288423 -0.000376795 0.000005867 15 6 -0.006535284 0.003239331 0.000443979 16 1 -0.000430449 0.000026276 0.000439613 17 6 -0.006535284 0.003239331 -0.000443979 18 1 -0.000430449 0.000026276 -0.000439613 19 6 -0.003152601 0.002523670 -0.000059481 20 6 -0.003152601 0.002523670 0.000059481 21 8 0.001510279 -0.000018596 0.000476021 22 8 0.001510279 -0.000018596 -0.000476021 23 8 0.005900507 -0.002777898 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006535284 RMS 0.001940571 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 = 0.000003838 at pt 27 Maximum DWI gradient std dev = 0.017362896 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27770 NET REACTION COORDINATE UP TO THIS POINT = 5.01882 # 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 0.723931 2.386649 0.669367 2 6 0 0.065101 1.175278 1.293826 3 6 0 0.065101 1.175278 -1.293826 4 6 0 0.723931 2.386649 -0.669367 5 1 0 1.159707 3.173456 1.280162 6 1 0 1.159707 3.173456 -1.280162 7 6 0 -1.401973 1.095483 0.776993 8 1 0 -1.891083 0.199986 1.176213 9 1 0 -1.958090 1.953122 1.166955 10 6 0 -1.401973 1.095483 -0.776993 11 1 0 -1.891083 0.199986 -1.176213 12 1 0 -1.958090 1.953122 -1.166955 13 1 0 0.089671 1.190056 -2.386158 14 1 0 0.089671 1.190056 2.386158 15 6 0 0.852160 -0.077040 -0.770870 16 1 0 1.855101 -0.084547 -1.206680 17 6 0 0.852160 -0.077040 0.770870 18 1 0 1.855101 -0.084547 1.206680 19 6 0 0.139221 -1.365407 -1.148962 20 6 0 0.139221 -1.365407 1.148962 21 8 0 -0.065656 -1.823188 -2.236502 22 8 0 -0.065656 -1.823188 2.236502 23 8 0 -0.342685 -1.988161 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513746 0.000000 3 C 2.399084 2.587653 0.000000 4 C 1.338734 2.399084 1.513746 0.000000 5 H 1.087215 2.278391 3.437484 2.147005 0.000000 6 H 2.147005 3.437484 2.278391 1.087215 2.560325 7 C 2.489610 1.557495 2.539087 2.877244 3.336668 8 H 3.446257 2.188992 3.298325 3.876334 4.261414 9 H 2.762024 2.171276 3.279297 3.279217 3.350028 10 C 2.877244 2.539087 1.557495 2.489610 3.887423 11 H 3.876334 3.298325 2.188992 3.446257 4.917584 12 H 3.279217 3.279297 2.171276 2.762024 4.147078 13 H 3.342208 3.680096 1.092708 2.186662 4.303575 14 H 2.186662 1.092708 3.680096 3.342208 2.510394 15 C 2.856657 2.539830 1.568836 2.469111 3.855781 16 H 3.302410 3.323220 2.190629 2.770390 4.157228 17 C 2.469111 1.568836 2.539830 2.856657 3.304495 18 H 2.770390 2.190629 3.323220 3.302410 3.332200 19 C 4.210241 3.525307 2.545891 3.827508 5.248172 20 C 3.827508 2.545891 3.525307 4.210241 4.654018 21 O 5.175930 4.633693 3.145876 4.560931 6.231765 22 O 4.560931 3.145876 4.633693 5.175930 5.232834 23 O 4.552438 3.442038 3.442038 4.552438 5.526146 6 7 8 9 10 6 H 0.000000 7 C 3.887423 0.000000 8 H 4.917584 1.095683 0.000000 9 H 4.147078 1.094020 1.754440 0.000000 10 C 3.336668 1.553986 2.203670 2.196302 0.000000 11 H 4.261414 2.203670 2.352427 2.927185 1.095683 12 H 3.350028 2.196302 2.927185 2.333910 1.094020 13 H 2.510394 3.498495 4.194534 4.171355 2.196214 14 H 4.303575 2.196214 2.523409 2.502409 3.498495 15 C 3.304495 2.975199 3.375391 3.971678 2.540859 16 H 3.332200 3.991987 4.448937 4.932207 3.490793 17 C 3.855781 2.540859 2.786832 3.489405 2.975199 18 H 4.157228 3.490793 3.757098 4.323667 3.991987 19 C 4.654018 3.484330 3.461073 4.557940 2.927391 20 C 5.248172 2.927391 2.563850 3.925769 3.484330 21 O 5.232834 4.402901 4.367155 5.424513 3.526266 22 O 6.231765 3.526266 2.923974 4.357264 4.402901 23 O 5.526146 3.351816 2.927286 4.416450 3.351816 11 12 13 14 15 11 H 0.000000 12 H 1.754440 0.000000 13 H 2.523409 2.502409 0.000000 14 H 4.194534 4.171355 4.772316 0.000000 15 C 2.786832 3.489405 2.189995 3.486223 0.000000 16 H 3.757098 4.323667 2.476394 4.201172 1.093562 17 C 3.375391 3.971678 3.486223 2.189995 1.541741 18 H 4.448937 4.932207 4.201172 2.476394 2.217353 19 C 2.563850 3.925769 2.839630 4.362329 1.520239 20 C 3.461073 4.557940 4.362329 2.839630 2.419489 21 O 2.923974 4.357264 3.020954 5.520213 2.457539 22 O 4.367155 5.424513 5.520213 3.020954 3.596624 23 O 2.927286 4.416450 3.997718 3.997718 2.382075 16 17 18 19 20 16 H 0.000000 17 C 2.217353 0.000000 18 H 2.413360 1.093562 0.000000 19 C 2.142003 2.419489 3.183378 0.000000 20 C 3.183378 1.520239 2.142003 2.297924 0.000000 21 O 2.787959 3.596624 4.309023 1.197615 3.422412 22 O 4.309023 2.457539 2.787959 3.422412 1.197615 23 O 3.148029 2.382075 3.148029 1.392900 1.392900 21 22 23 21 O 0.000000 22 O 4.473003 0.000000 23 O 2.259624 2.259624 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2684631 0.9215438 0.6836552 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.7972177313 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.13D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000467 0.000464 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000052 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754886762 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.79D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-02 5.85D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-04 1.54D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.66D-07 7.70D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.49D-10 1.67D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-13 7.28D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072944 -0.000100168 0.000267537 2 6 0.000571479 -0.000170547 0.000614752 3 6 0.000571479 -0.000170547 -0.000614752 4 6 0.000072944 -0.000100168 -0.000267537 5 1 -0.000582527 -0.000106082 -0.000254225 6 1 -0.000582527 -0.000106082 0.000254225 7 6 0.001126008 0.001141430 0.000117628 8 1 -0.000006587 0.000181706 -0.000007758 9 1 0.000187651 0.000140161 -0.000036933 10 6 0.001126008 0.001141430 -0.000117628 11 1 -0.000006587 0.000181706 0.000007758 12 1 0.000187651 0.000140161 0.000036933 13 1 0.000086836 -0.000056495 -0.000040715 14 1 0.000086836 -0.000056495 0.000040715 15 6 -0.002218901 0.000164904 0.000275863 16 1 -0.000191344 -0.000107714 0.000144190 17 6 -0.002218901 0.000164904 -0.000275863 18 1 -0.000191344 -0.000107714 -0.000144190 19 6 -0.001322643 0.000227268 0.000004488 20 6 -0.001322643 0.000227268 -0.000004488 21 8 0.000491795 0.000217819 -0.000093404 22 8 0.000491795 0.000217819 0.000093404 23 8 0.003570577 -0.003064566 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003570577 RMS 0.000801941 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 = 0.000000893 at pt 31 Maximum DWI gradient std dev = 0.044526644 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27246 NET REACTION COORDINATE UP TO THIS POINT = 5.29128 # 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 0.723969 2.387151 0.669418 2 6 0 0.066924 1.176392 1.296110 3 6 0 0.066924 1.176392 -1.296110 4 6 0 0.723969 2.387151 -0.669418 5 1 0 1.143852 3.183004 1.278674 6 1 0 1.143852 3.183004 -1.278674 7 6 0 -1.398467 1.105924 0.777459 8 1 0 -1.894302 0.213610 1.175910 9 1 0 -1.949794 1.967225 1.165974 10 6 0 -1.398467 1.105924 -0.777459 11 1 0 -1.894302 0.213610 -1.175910 12 1 0 -1.949794 1.967225 -1.165974 13 1 0 0.092788 1.190636 -2.388409 14 1 0 0.092788 1.190636 2.388409 15 6 0 0.840914 -0.077092 -0.770072 16 1 0 1.846038 -0.091042 -1.201060 17 6 0 0.840914 -0.077092 0.770072 18 1 0 1.846038 -0.091042 1.201060 19 6 0 0.134648 -1.367710 -1.149018 20 6 0 0.134648 -1.367710 1.149018 21 8 0 -0.066018 -1.822721 -2.238332 22 8 0 -0.066018 -1.822721 2.238332 23 8 0 -0.324170 -2.007604 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513403 0.000000 3 C 2.400197 2.592219 0.000000 4 C 1.338836 2.400197 1.513403 0.000000 5 H 1.086681 2.277403 3.437408 2.145867 0.000000 6 H 2.145867 3.437408 2.277403 1.086681 2.557348 7 C 2.481522 1.556064 2.540083 2.870493 3.320973 8 H 3.440372 2.188106 3.299127 3.871028 4.249498 9 H 2.751711 2.170139 3.279394 3.270170 3.325878 10 C 2.870493 2.540083 1.556064 2.481522 3.873671 11 H 3.871028 3.299127 2.188106 3.440372 4.906389 12 H 3.270170 3.279394 2.170139 2.751711 4.126144 13 H 3.343702 3.684637 1.092699 2.187457 4.303692 14 H 2.187457 1.092699 3.684637 3.343702 2.511130 15 C 2.856274 2.537595 1.564289 2.469069 3.862299 16 H 3.301389 3.317754 2.186475 2.771845 4.166716 17 C 2.469069 1.564289 2.537595 2.856274 3.313408 18 H 2.771845 2.186475 3.317754 3.301389 3.349398 19 C 4.213430 3.529262 2.549251 3.830966 5.255585 20 C 3.830966 2.549251 3.529262 4.213430 4.663078 21 O 5.177075 4.637308 3.146448 4.561644 6.236216 22 O 4.561644 3.146448 4.637308 5.177075 5.238512 23 O 4.567340 3.459868 3.459868 4.567340 5.543691 6 7 8 9 10 6 H 0.000000 7 C 3.873671 0.000000 8 H 4.906389 1.095828 0.000000 9 H 4.126144 1.093958 1.754520 0.000000 10 C 3.320973 1.554918 2.204025 2.196072 0.000000 11 H 4.249498 2.204025 2.351819 2.926203 1.095828 12 H 3.325878 2.196072 2.926203 2.331948 1.093958 13 H 2.511130 3.500534 4.196126 4.172394 2.196856 14 H 4.303692 2.196856 2.524532 2.503912 3.500534 15 C 3.313408 2.968030 3.369385 3.964285 2.532668 16 H 3.349398 3.984229 4.442178 4.924191 3.484104 17 C 3.862299 2.532668 2.780399 3.481956 2.968030 18 H 4.166716 3.484104 3.752811 4.318105 3.984229 19 C 4.663078 3.490074 3.467348 4.563538 2.933830 20 C 5.255585 2.933830 2.572535 3.932807 3.490074 21 O 5.238512 4.409917 4.375650 5.431537 3.533628 22 O 6.236216 3.533628 2.935645 4.366034 4.409917 23 O 5.543691 3.384171 2.963422 4.449878 3.384171 11 12 13 14 15 11 H 0.000000 12 H 1.754520 0.000000 13 H 2.524532 2.503912 0.000000 14 H 4.196126 4.172394 4.776818 0.000000 15 C 2.780399 3.481956 2.187657 3.484656 0.000000 16 H 3.752811 4.318105 2.475154 4.195340 1.093719 17 C 3.369385 3.964285 3.484656 2.187657 1.540143 18 H 4.442178 4.924191 4.195340 2.475154 2.212652 19 C 2.572535 3.932807 2.843058 4.365808 1.519245 20 C 3.467348 4.563538 4.365808 2.843058 2.418142 21 O 2.935645 4.366034 3.021268 5.523791 2.454696 22 O 4.375650 5.431537 5.523791 3.021268 3.594473 23 O 2.963422 4.449878 4.013364 4.013364 2.382710 16 17 18 19 20 16 H 0.000000 17 C 2.212652 0.000000 18 H 2.402120 1.093719 0.000000 19 C 2.135754 2.418142 3.175154 0.000000 20 C 3.175154 1.519245 2.135754 2.298036 0.000000 21 O 2.780396 3.594473 4.299312 1.197458 3.423659 22 O 4.299312 2.454696 2.780396 3.423659 1.197458 23 O 3.134575 2.382710 3.134575 1.392918 1.392918 21 22 23 21 O 0.000000 22 O 4.476663 0.000000 23 O 2.260742 2.260742 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2705583 0.9195831 0.6812771 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.6623925883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000352 0.000622 0.000000 Rot= 1.000000 0.000000 0.000000 0.000075 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755264438 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.85D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.88D-02 5.85D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.63D-07 7.74D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-10 1.67D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.44D-13 7.76D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.56D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 0.000160659 0.000211556 0.000056145 2 6 -0.000035939 0.000233283 0.000079526 3 6 -0.000035939 0.000233283 -0.000079526 4 6 0.000160659 0.000211556 -0.000056145 5 1 -0.000068879 -0.000035016 -0.000054069 6 1 -0.000068879 -0.000035016 0.000054069 7 6 -0.000002256 0.001001448 0.000030790 8 1 -0.000031209 0.000117991 -0.000009053 9 1 0.000042035 0.000099444 -0.000002624 10 6 -0.000002256 0.001001448 -0.000030790 11 1 -0.000031209 0.000117991 0.000009053 12 1 0.000042035 0.000099444 0.000002624 13 1 0.000003092 0.000017566 -0.000004597 14 1 0.000003092 0.000017566 0.000004597 15 6 -0.000717383 -0.000063286 0.000043103 16 1 -0.000067439 -0.000027849 0.000029487 17 6 -0.000717383 -0.000063286 -0.000043103 18 1 -0.000067439 -0.000027849 -0.000029487 19 6 -0.000186328 -0.000485396 -0.000030300 20 6 -0.000186328 -0.000485396 0.000030300 21 8 -0.000302975 0.000001323 -0.000210760 22 8 -0.000302975 0.000001323 0.000210760 23 8 0.002413243 -0.002142126 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413243 RMS 0.000460493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 34 Maximum DWI gradient std dev = 0.036156435 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26625 NET REACTION COORDINATE UP TO THIS POINT = 5.55753 # 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 0.726382 2.388187 0.669435 2 6 0 0.065509 1.179143 1.296488 3 6 0 0.065509 1.179143 -1.296488 4 6 0 0.726382 2.388187 -0.669435 5 1 0 1.145474 3.184414 1.278509 6 1 0 1.145474 3.184414 -1.278509 7 6 0 -1.399798 1.117547 0.777562 8 1 0 -1.900626 0.227734 1.175694 9 1 0 -1.946294 1.981912 1.166153 10 6 0 -1.399798 1.117547 -0.777562 11 1 0 -1.900626 0.227734 -1.175694 12 1 0 -1.946294 1.981912 -1.166153 13 1 0 0.091628 1.193515 -2.388781 14 1 0 0.091628 1.193515 2.388781 15 6 0 0.833326 -0.077213 -0.769905 16 1 0 1.839631 -0.092098 -1.198518 17 6 0 0.833326 -0.077213 0.769905 18 1 0 1.839631 -0.092098 1.198518 19 6 0 0.134490 -1.372341 -1.149560 20 6 0 0.134490 -1.372341 1.149560 21 8 0 -0.070209 -1.823131 -2.239939 22 8 0 -0.070209 -1.823131 2.239939 23 8 0 -0.302560 -2.026816 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513848 0.000000 3 C 2.400707 2.592976 0.000000 4 C 1.338869 2.400707 1.513848 0.000000 5 H 1.086548 2.277665 3.437738 2.145717 0.000000 6 H 2.145717 3.437738 2.277665 1.086548 2.557018 7 C 2.479286 1.555701 2.540198 2.868618 3.316820 8 H 3.438754 2.187569 3.298871 3.869526 4.246322 9 H 2.748633 2.169972 3.279694 3.267665 3.319286 10 C 2.868618 2.540198 1.555701 2.479286 3.870113 11 H 3.869526 3.298871 2.187569 3.438754 4.903447 12 H 3.267665 3.279694 2.169972 2.748633 4.120850 13 H 3.344075 3.685389 1.092700 2.187763 4.303868 14 H 2.187763 1.092700 3.685389 3.344075 2.511368 15 C 2.856805 2.537312 1.563733 2.469763 3.864149 16 H 3.298543 3.314908 2.184756 2.769669 4.165699 17 C 2.469763 1.563733 2.537312 2.856805 3.315769 18 H 2.769669 2.184756 3.314908 3.298543 3.350191 19 C 4.219082 3.535248 2.556641 3.836982 5.261332 20 C 3.836982 2.556641 3.535248 4.219082 4.669339 21 O 5.180175 4.640946 3.149947 4.564673 6.239620 22 O 4.564673 3.149947 4.640946 5.180175 5.241920 23 O 4.582479 3.477719 3.477719 4.582479 5.557724 6 7 8 9 10 6 H 0.000000 7 C 3.870113 0.000000 8 H 4.903447 1.095950 0.000000 9 H 4.120850 1.093978 1.754799 0.000000 10 C 3.316820 1.555124 2.204043 2.196318 0.000000 11 H 4.246322 2.204043 2.351388 2.926341 1.095950 12 H 3.319286 2.196318 2.926341 2.332306 1.093978 13 H 2.511368 3.500836 4.196104 4.172799 2.196850 14 H 4.303868 2.196850 2.524557 2.503899 3.500836 15 C 3.315769 2.967987 3.369397 3.964165 2.532657 16 H 3.350191 3.982718 4.441700 4.922034 3.483439 17 C 3.864149 2.532657 2.780674 3.481852 2.967987 18 H 4.165699 3.483439 3.753976 4.316919 3.982718 19 C 4.669339 3.502482 3.479761 4.576374 2.948214 20 C 5.261332 2.948214 2.588941 3.947271 3.502482 21 O 5.241920 4.418225 4.384406 5.440543 3.543154 22 O 6.239620 3.543154 2.947726 4.376193 4.418225 23 O 5.557724 3.419876 3.003176 4.486834 3.419876 11 12 13 14 15 11 H 0.000000 12 H 1.754799 0.000000 13 H 2.524557 2.503899 0.000000 14 H 4.196104 4.172799 4.777562 0.000000 15 C 2.780674 3.481852 2.187607 3.484561 0.000000 16 H 3.753976 4.316919 2.474882 4.192497 1.093884 17 C 3.369397 3.964165 3.484561 2.187607 1.539810 18 H 4.441700 4.922034 4.192497 2.474882 2.210784 19 C 2.588941 3.947271 2.849758 4.370962 1.519824 20 C 3.479761 4.576374 4.370962 2.849758 2.418693 21 O 2.947726 4.376193 3.024648 5.527331 2.454710 22 O 4.384406 5.440543 5.527331 3.024648 3.594963 23 O 3.003176 4.486834 4.028919 4.028919 2.384102 16 17 18 19 20 16 H 0.000000 17 C 2.210784 0.000000 18 H 2.397037 1.093884 0.000000 19 C 2.132821 2.418693 3.171751 0.000000 20 C 3.171751 1.519824 2.132821 2.299120 0.000000 21 O 2.780021 3.594963 4.297319 1.197514 3.425466 22 O 4.297319 2.454710 2.780021 3.425466 1.197514 23 O 3.125470 2.384102 3.125470 1.393140 1.393140 21 22 23 21 O 0.000000 22 O 4.479878 0.000000 23 O 2.261150 2.261150 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2706317 0.9157611 0.6786596 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.9607153463 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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= -0.000212 0.000634 0.000000 Rot= 1.000000 0.000000 0.000000 0.000148 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755498908 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.91D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.88D-02 5.85D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-04 1.58D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-07 7.74D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.33D-10 1.67D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.38D-13 7.81D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.48D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000185888 0.000013271 0.000001316 2 6 -0.000138177 0.000163076 0.000010515 3 6 -0.000138177 0.000163076 -0.000010515 4 6 0.000185888 0.000013271 -0.000001316 5 1 0.000026466 -0.000004546 0.000000148 6 1 0.000026466 -0.000004546 -0.000000148 7 6 -0.000137012 0.000663592 0.000010203 8 1 -0.000029944 0.000079000 -0.000005569 9 1 0.000019119 0.000063320 -0.000001178 10 6 -0.000137012 0.000663592 -0.000010203 11 1 -0.000029944 0.000079000 0.000005569 12 1 0.000019119 0.000063320 0.000001178 13 1 -0.000010315 0.000014594 -0.000000707 14 1 -0.000010315 0.000014595 0.000000707 15 6 -0.000430193 -0.000001374 0.000015399 16 1 -0.000032097 -0.000001148 0.000011192 17 6 -0.000430193 -0.000001374 -0.000015399 18 1 -0.000032097 -0.000001148 -0.000011192 19 6 0.000000491 -0.000330142 -0.000028216 20 6 0.000000491 -0.000330142 0.000028216 21 8 -0.000400065 -0.000006334 -0.000052712 22 8 -0.000400065 -0.000006334 0.000052712 23 8 0.001891679 -0.001306620 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891679 RMS 0.000325457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 105 Maximum DWI gradient std dev = 0.013351060 at pt 97 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27754 NET REACTION COORDINATE UP TO THIS POINT = 5.83507 # 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 0.729894 2.387924 0.669444 2 6 0 0.063021 1.181723 1.296670 3 6 0 0.063021 1.181723 -1.296670 4 6 0 0.729894 2.387924 -0.669444 5 1 0 1.152437 3.182373 1.278481 6 1 0 1.152437 3.182373 -1.278481 7 6 0 -1.402315 1.128371 0.777579 8 1 0 -1.907617 0.240910 1.175597 9 1 0 -1.944184 1.995578 1.166390 10 6 0 -1.402315 1.128371 -0.777579 11 1 0 -1.907617 0.240910 -1.175597 12 1 0 -1.944184 1.995578 -1.166390 13 1 0 0.089102 1.196288 -2.388963 14 1 0 0.089102 1.196288 2.388963 15 6 0 0.826448 -0.076776 -0.769894 16 1 0 1.833833 -0.091069 -1.196432 17 6 0 0.826448 -0.076776 0.769894 18 1 0 1.833833 -0.091069 1.196432 19 6 0 0.135481 -1.376479 -1.150055 20 6 0 0.135481 -1.376479 1.150055 21 8 0 -0.076208 -1.823012 -2.240927 22 8 0 -0.076208 -1.823012 2.240927 23 8 0 -0.278701 -2.044820 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514283 0.000000 3 C 2.401092 2.593340 0.000000 4 C 1.338888 2.401092 1.514283 0.000000 5 H 1.086562 2.278104 3.438143 2.145717 0.000000 6 H 2.145717 3.438143 2.278104 1.086562 2.556962 7 C 2.478807 1.555478 2.540190 2.868217 3.316110 8 H 3.438361 2.187054 3.298583 3.869149 4.245789 9 H 2.748015 2.169840 3.279924 3.267249 3.318149 10 C 2.868217 2.540190 1.555478 2.478807 3.869505 11 H 3.869149 3.298583 2.187054 3.438361 4.902921 12 H 3.267249 3.279924 2.169840 2.748015 4.120066 13 H 3.344319 3.685754 1.092702 2.188003 4.304110 14 H 2.188003 1.092702 3.685754 3.344319 2.511650 15 C 2.855830 2.537189 1.563372 2.468635 3.863180 16 H 3.293263 3.312300 2.183076 2.764381 4.159918 17 C 2.468635 1.563372 2.537189 2.855830 3.314662 18 H 2.764381 2.183076 3.312300 3.293263 3.344616 19 C 4.223107 3.540637 2.563424 3.841229 5.264515 20 C 3.841229 2.563424 3.540637 4.223107 4.672668 21 O 5.181895 4.643534 3.152687 4.566326 6.240967 22 O 4.566326 3.152687 4.643534 5.181895 5.243066 23 O 4.595067 3.494096 3.494096 4.595067 5.568323 6 7 8 9 10 6 H 0.000000 7 C 3.869505 0.000000 8 H 4.902921 1.096054 0.000000 9 H 4.120066 1.094004 1.755073 0.000000 10 C 3.316110 1.555158 2.204045 2.196517 0.000000 11 H 4.245789 2.204045 2.351193 2.926619 1.096054 12 H 3.318149 2.196517 2.926619 2.332781 1.094004 13 H 2.511650 3.500847 4.195917 4.172967 2.196701 14 H 4.304110 2.196701 2.524261 2.503558 3.500847 15 C 3.314662 2.968912 3.370604 3.964877 2.533737 16 H 3.344616 3.982011 4.442430 4.920410 3.483551 17 C 3.863180 2.533737 2.782199 3.482565 2.968912 18 H 4.159918 3.483551 3.756208 4.316065 3.982011 19 C 4.672668 3.514948 3.492686 4.589302 2.962740 20 C 5.264515 2.962740 2.605926 3.961823 3.514948 21 O 5.243066 4.424997 4.391636 5.448006 3.551141 22 O 6.240967 3.551141 2.957830 4.384699 4.424997 23 O 5.568323 3.454892 3.043018 4.523175 3.454892 11 12 13 14 15 11 H 0.000000 12 H 1.755073 0.000000 13 H 2.524261 2.503558 0.000000 14 H 4.195917 4.172967 4.777927 0.000000 15 C 2.782199 3.482565 2.187637 3.484645 0.000000 16 H 3.756208 4.316065 2.474572 4.190040 1.094058 17 C 3.370604 3.964877 3.484645 2.187637 1.539789 18 H 4.442430 4.920410 4.190040 2.474572 2.209404 19 C 2.605926 3.961823 2.855901 4.375606 1.520258 20 C 3.492686 4.589302 4.375606 2.855901 2.419270 21 O 2.957830 4.384699 3.027443 5.529863 2.455212 22 O 4.391636 5.448006 5.529863 3.027443 3.595716 23 O 3.043018 4.523175 4.043168 4.043168 2.384804 16 17 18 19 20 16 H 0.000000 17 C 2.209404 0.000000 18 H 2.392863 1.094058 0.000000 19 C 2.130453 2.419270 3.169019 0.000000 20 C 3.169019 1.520258 2.130453 2.300110 0.000000 21 O 2.781880 3.595716 4.296896 1.197583 3.426801 22 O 4.296896 2.455212 2.781880 3.426801 1.197583 23 O 3.116311 2.384804 3.116311 1.393145 1.393145 21 22 23 21 O 0.000000 22 O 4.481854 0.000000 23 O 2.260963 2.260963 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2703914 0.9123113 0.6765177 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.3223630757 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.35D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000166 0.000565 0.000000 Rot= 1.000000 0.000000 0.000000 0.000164 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755661670 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.96D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-04 1.59D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.60D-07 7.73D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-10 1.67D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.33D-13 7.78D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.38D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132244 -0.000025431 0.000003654 2 6 -0.000102336 0.000092912 0.000004452 3 6 -0.000102336 0.000092912 -0.000004452 4 6 0.000132245 -0.000025431 -0.000003654 5 1 0.000021487 -0.000012421 -0.000001765 6 1 0.000021487 -0.000012421 0.000001765 7 6 -0.000101461 0.000376322 0.000007195 8 1 -0.000016867 0.000048885 -0.000004503 9 1 0.000011476 0.000033470 -0.000001548 10 6 -0.000101461 0.000376322 -0.000007195 11 1 -0.000016867 0.000048885 0.000004503 12 1 0.000011476 0.000033470 0.000001548 13 1 -0.000008023 0.000008259 -0.000000363 14 1 -0.000008023 0.000008259 0.000000363 15 6 -0.000255348 -0.000000618 0.000012140 16 1 -0.000019102 -0.000000209 0.000006529 17 6 -0.000255348 -0.000000618 -0.000012140 18 1 -0.000019102 -0.000000209 -0.000006529 19 6 0.000003322 -0.000219866 -0.000026637 20 6 0.000003322 -0.000219867 0.000026637 21 8 -0.000320016 0.000056276 0.000026842 22 8 -0.000320016 0.000056276 -0.000026842 23 8 0.001309248 -0.000715156 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309248 RMS 0.000210441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 59 Maximum DWI gradient std dev = 0.021303593 at pt 97 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27868 NET REACTION COORDINATE UP TO THIS POINT = 6.11374 # 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 0.733371 2.387169 0.669452 2 6 0 0.060591 1.183870 1.296841 3 6 0 0.060591 1.183870 -1.296841 4 6 0 0.733371 2.387169 -0.669452 5 1 0 1.159886 3.179544 1.278438 6 1 0 1.159886 3.179544 -1.278438 7 6 0 -1.404755 1.137772 0.777583 8 1 0 -1.913946 0.252423 1.175562 9 1 0 -1.942514 2.007470 1.166598 10 6 0 -1.404755 1.137772 -0.777583 11 1 0 -1.913946 0.252423 -1.175562 12 1 0 -1.942514 2.007470 -1.166598 13 1 0 0.086564 1.198610 -2.389134 14 1 0 0.086564 1.198610 2.389134 15 6 0 0.820382 -0.076274 -0.769903 16 1 0 1.828767 -0.089762 -1.194531 17 6 0 0.820382 -0.076274 0.769903 18 1 0 1.828767 -0.089762 1.194531 19 6 0 0.136823 -1.380106 -1.150442 20 6 0 0.136823 -1.380106 1.150442 21 8 0 -0.083899 -1.821697 -2.241599 22 8 0 -0.083899 -1.821697 2.241599 23 8 0 -0.253532 -2.062006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514655 0.000000 3 C 2.401430 2.593682 0.000000 4 C 1.338903 2.401430 1.514655 0.000000 5 H 1.086572 2.278487 3.438492 2.145705 0.000000 6 H 2.145705 3.438492 2.278487 1.086572 2.556876 7 C 2.478764 1.555311 2.540196 2.868185 3.316184 8 H 3.438252 2.186572 3.298358 3.869044 4.245829 9 H 2.748033 2.169725 3.280134 3.267355 3.318305 10 C 2.868185 2.540196 1.555311 2.478764 3.869553 11 H 3.869044 3.298358 2.186572 3.438252 4.902917 12 H 3.267355 3.280134 2.169725 2.748033 4.120297 13 H 3.344545 3.686096 1.092701 2.188228 4.304324 14 H 2.188228 1.092701 3.686096 3.344545 2.511925 15 C 2.854447 2.537061 1.562981 2.467025 3.861518 16 H 3.287782 3.309912 2.181526 2.758766 4.153473 17 C 2.467025 1.562981 2.537061 2.854447 3.312737 18 H 2.758766 2.181526 3.309912 3.287782 3.338084 19 C 4.226138 3.545275 2.569283 3.844422 5.266548 20 C 3.844422 2.569283 3.545275 4.226138 4.674768 21 O 5.182346 4.644876 3.153868 4.566633 6.241000 22 O 4.566633 3.153868 4.644876 5.182346 5.242814 23 O 4.606224 3.509442 3.509442 4.606224 5.577276 6 7 8 9 10 6 H 0.000000 7 C 3.869553 0.000000 8 H 4.902917 1.096132 0.000000 9 H 4.120297 1.094026 1.755303 0.000000 10 C 3.316184 1.555165 2.204063 2.196679 0.000000 11 H 4.245829 2.204063 2.351124 2.926897 1.096132 12 H 3.318305 2.196679 2.926897 2.333197 1.094026 13 H 2.511925 3.500833 4.195756 4.173086 2.196550 14 H 4.304324 2.196550 2.523899 2.503199 3.500833 15 C 3.312737 2.969824 3.371858 3.965554 2.534798 16 H 3.338084 3.981424 4.443234 4.918930 3.483727 17 C 3.861518 2.534798 2.783729 3.483238 2.969824 18 H 4.153473 3.483727 3.758371 4.315290 3.981424 19 C 4.674768 3.526109 3.504439 4.600868 2.975768 20 C 5.266548 2.975768 2.621342 3.974868 3.526109 21 O 5.242814 4.429287 4.396367 5.452778 3.556187 22 O 6.241000 3.556187 2.964369 4.390057 4.429287 23 O 5.577276 3.488342 3.081477 4.557878 3.488342 11 12 13 14 15 11 H 0.000000 12 H 1.755303 0.000000 13 H 2.523899 2.503199 0.000000 14 H 4.195756 4.173086 4.778268 0.000000 15 C 2.783729 3.483238 2.187630 3.484729 0.000000 16 H 3.758371 4.315290 2.474318 4.187819 1.094227 17 C 3.371858 3.965554 3.484729 2.187630 1.539806 18 H 4.443234 4.918930 4.187819 2.474318 2.208172 19 C 2.621342 3.974868 2.861234 4.379600 1.520539 20 C 3.504439 4.600868 4.379600 2.861234 2.419701 21 O 2.964369 4.390057 3.028709 5.531275 2.455630 22 O 4.396367 5.452778 5.531275 3.028709 3.596300 23 O 3.081477 4.557878 4.056506 4.056506 2.385199 16 17 18 19 20 16 H 0.000000 17 C 2.208172 0.000000 18 H 2.389061 1.094227 0.000000 19 C 2.128288 2.419701 3.166474 0.000000 20 C 3.166474 1.520539 2.128288 2.300883 0.000000 21 O 2.784645 3.596300 4.297079 1.197642 3.427778 22 O 4.297079 2.455630 2.784645 3.427778 1.197642 23 O 3.106867 2.385199 3.106867 1.393155 1.393155 21 22 23 21 O 0.000000 22 O 4.483199 0.000000 23 O 2.260817 2.260817 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2701608 0.9094417 0.6747834 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.7893292394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000135 0.000477 0.000000 Rot= 1.000000 0.000000 0.000000 0.000153 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755754962 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.98D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-04 1.60D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.59D-07 7.72D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D-10 1.67D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-13 7.69D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.27D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053704 -0.000015337 0.000004198 2 6 -0.000043752 0.000036042 0.000000965 3 6 -0.000043752 0.000036042 -0.000000965 4 6 0.000053704 -0.000015336 -0.000004198 5 1 0.000006834 -0.000009080 -0.000002501 6 1 0.000006834 -0.000009080 0.000002501 7 6 -0.000041743 0.000144393 0.000005527 8 1 -0.000004759 0.000024509 -0.000003340 9 1 0.000007058 0.000010459 -0.000001567 10 6 -0.000041743 0.000144393 -0.000005527 11 1 -0.000004759 0.000024509 0.000003340 12 1 0.000007058 0.000010459 0.000001567 13 1 -0.000003045 0.000003192 -0.000000074 14 1 -0.000003045 0.000003192 0.000000074 15 6 -0.000107181 -0.000012986 0.000011012 16 1 -0.000008328 -0.000002602 0.000003127 17 6 -0.000107181 -0.000012986 -0.000011012 18 1 -0.000008328 -0.000002602 -0.000003128 19 6 -0.000019945 -0.000142572 -0.000032632 20 6 -0.000019944 -0.000142572 0.000032632 21 8 -0.000189021 0.000076170 0.000089936 22 8 -0.000189021 0.000076170 -0.000089936 23 8 0.000700357 -0.000224374 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700357 RMS 0.000105448 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 = 0.000000071 at pt 107 Maximum DWI gradient std dev = 0.043892166 at pt 296 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27854 NET REACTION COORDINATE UP TO THIS POINT = 6.39228 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694109 2.397526 0.704896 2 6 0 -0.115169 1.493459 1.372141 3 6 0 -0.115169 1.493459 -1.372141 4 6 0 0.694109 2.397526 -0.704896 5 1 0 1.481351 2.924855 1.239243 6 1 0 1.481351 2.924855 -1.239243 7 6 0 -1.451224 1.101291 0.779354 8 1 0 -1.792119 0.144149 1.183716 9 1 0 -2.176505 1.843176 1.139131 10 6 0 -1.451224 1.101291 -0.779354 11 1 0 -1.792119 0.144149 -1.183716 12 1 0 -2.176505 1.843176 -1.139131 13 1 0 -0.007273 1.359993 -2.445965 14 1 0 -0.007273 1.359993 2.445965 15 6 0 1.119891 -0.363891 -0.694500 16 1 0 1.926081 -0.055211 -1.343302 17 6 0 1.119891 -0.363891 0.694500 18 1 0 1.926081 -0.055211 1.343302 19 6 0 0.188787 -1.423241 -1.137916 20 6 0 0.188787 -1.423241 1.137916 21 8 0 -0.083798 -1.810848 -2.242769 22 8 0 -0.083798 -1.810848 2.242769 23 8 0 -0.415567 -1.970997 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384732 0.000000 3 C 2.405484 2.744282 0.000000 4 C 1.409793 2.405484 1.384732 0.000000 5 H 1.087820 2.148356 3.378920 2.162754 0.000000 6 H 2.162754 3.378920 2.148356 1.087820 2.478486 7 C 2.507633 1.513352 2.562766 2.913019 3.483803 8 H 3.389441 2.160625 3.341437 3.850441 4.295465 9 H 2.955721 2.103734 3.267704 3.456612 3.815752 10 C 2.913019 2.562766 1.513352 2.507633 4.000015 11 H 3.850441 3.341437 2.160625 3.389441 4.931396 12 H 3.456612 3.267704 2.103734 2.955721 4.495175 13 H 3.390625 3.821961 1.087452 2.144698 4.271481 14 H 2.144698 1.087452 3.821961 3.390625 2.474060 15 C 3.124904 3.040745 2.331163 2.794069 3.832215 16 H 3.424732 3.733458 2.562404 2.818019 3.968390 17 C 2.794069 2.331163 3.040745 3.124904 3.353096 18 H 2.818019 2.562404 3.733458 3.424732 3.014865 19 C 4.271951 3.860041 2.941835 3.878288 5.121284 20 C 3.878288 2.941835 3.860041 4.271951 4.537283 21 O 5.196564 4.897653 3.417224 4.547593 6.082843 22 O 4.547593 3.417224 4.897653 5.196564 5.087597 23 O 4.562044 3.738377 3.738377 4.562044 5.394756 6 7 8 9 10 6 H 0.000000 7 C 4.000015 0.000000 8 H 4.931396 1.093544 0.000000 9 H 4.495175 1.098119 1.742536 0.000000 10 C 3.483803 1.558708 2.210424 2.181057 0.000000 11 H 4.295465 2.210424 2.367432 2.903457 1.093544 12 H 3.815752 2.181057 2.903457 2.278262 1.098119 13 H 2.474060 3.543247 4.223569 4.218049 2.220250 14 H 4.271481 2.220250 2.501444 2.578148 3.543247 15 C 3.353096 3.306000 3.502228 4.370306 2.960505 16 H 3.014865 4.153234 4.500064 5.157282 3.614101 17 C 3.832215 2.960505 2.996204 3.991875 3.306000 18 H 3.968390 3.614101 3.726959 4.525127 4.153234 19 C 4.537283 3.569148 3.430841 4.631309 3.031743 20 C 5.121284 3.031743 2.526420 4.032876 3.569148 21 O 5.087597 4.414027 4.298973 5.400792 3.534401 22 O 6.082843 3.534401 2.803920 4.353083 4.414027 23 O 5.394756 3.334506 2.787457 4.352750 3.334506 11 12 13 14 15 11 H 0.000000 12 H 1.742536 0.000000 13 H 2.501444 2.578148 0.000000 14 H 4.223569 4.218049 4.891929 0.000000 15 C 2.996204 3.991875 2.703684 3.755635 0.000000 16 H 3.726959 4.525127 2.637523 4.483213 1.079893 17 C 3.502228 4.370306 3.755635 2.703684 1.389000 18 H 4.500064 5.157282 4.483213 2.637523 2.213111 19 C 2.526420 4.032876 3.081530 4.541919 1.478443 20 C 3.430841 4.631309 4.541919 3.081530 2.312342 21 O 2.803920 4.353083 3.178267 5.660769 2.437147 22 O 4.298973 5.400792 5.660769 3.178267 3.488567 23 O 2.787457 4.352750 4.152703 4.152703 2.328680 16 17 18 19 20 16 H 0.000000 17 C 2.213111 0.000000 18 H 2.686603 1.079893 0.000000 19 C 2.220784 2.312342 3.323573 0.000000 20 C 3.323573 1.478443 2.220784 2.275831 0.000000 21 O 2.816188 3.488567 4.470098 1.202182 3.413732 22 O 4.470098 2.437147 2.816188 3.413732 1.202182 23 O 3.310289 2.328680 3.310289 1.400047 1.400047 21 22 23 21 O 0.000000 22 O 4.485537 0.000000 23 O 2.272824 2.272824 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1925753 0.8542831 0.6590962 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2796426795 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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= 0.004342 -0.006590 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000409 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679586162 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-02 4.11D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.38D-07 7.43D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.43D-10 2.88D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-13 7.40D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.65D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057695 -0.000066403 0.000375389 2 6 -0.001532792 0.002628986 0.000835882 3 6 -0.001532792 0.002628986 -0.000835882 4 6 -0.000057695 -0.000066403 -0.000375389 5 1 0.000037980 -0.000153431 -0.000020867 6 1 0.000037980 -0.000153431 0.000020867 7 6 -0.000210703 0.000225700 0.000049424 8 1 0.000100623 -0.000010857 0.000004982 9 1 -0.000124747 -0.000123041 -0.000030364 10 6 -0.000210703 0.000225700 -0.000049424 11 1 0.000100623 -0.000010857 -0.000004982 12 1 -0.000124747 -0.000123041 0.000030364 13 1 -0.000095946 0.000167723 -0.000035350 14 1 -0.000095946 0.000167723 0.000035350 15 6 0.002220701 -0.002371884 0.000126037 16 1 -0.000176800 0.000002689 0.000098870 17 6 0.002220701 -0.002371884 -0.000126037 18 1 -0.000176800 0.000002689 -0.000098870 19 6 0.000142862 -0.000479934 0.000085057 20 6 0.000142862 -0.000479934 -0.000085057 21 8 -0.000119616 0.000227882 0.000035238 22 8 -0.000119616 0.000227882 -0.000035238 23 8 -0.000367733 -0.000094863 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002628986 RMS 0.000786183 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 = 0.000003208 at pt 19 Maximum DWI gradient std dev = 0.051683965 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27896 NET REACTION COORDINATE UP TO THIS POINT = 0.27896 # 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 0.693134 2.396702 0.707794 2 6 0 -0.124565 1.510696 1.377005 3 6 0 -0.124565 1.510696 -1.377005 4 6 0 0.693134 2.396702 -0.707794 5 1 0 1.488218 2.915261 1.239100 6 1 0 1.488218 2.915261 -1.239100 7 6 0 -1.452536 1.102437 0.779502 8 1 0 -1.785667 0.142561 1.183952 9 1 0 -2.186409 1.836671 1.137967 10 6 0 -1.452536 1.102437 -0.779502 11 1 0 -1.785667 0.142561 -1.183952 12 1 0 -2.186409 1.836671 -1.137967 13 1 0 -0.014086 1.371927 -2.449875 14 1 0 -0.014086 1.371927 2.449875 15 6 0 1.132912 -0.379454 -0.690813 16 1 0 1.924658 -0.050348 -1.346507 17 6 0 1.132912 -0.379454 0.690813 18 1 0 1.924658 -0.050348 1.346507 19 6 0 0.189973 -1.426003 -1.137261 20 6 0 0.189973 -1.426003 1.137261 21 8 0 -0.084542 -1.809961 -2.242863 22 8 0 -0.084542 -1.809961 2.242863 23 8 0 -0.417257 -1.971512 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378941 0.000000 3 C 2.408324 2.754011 0.000000 4 C 1.415588 2.408324 1.378941 0.000000 5 H 1.087818 2.143102 3.379034 2.165977 0.000000 6 H 2.165977 3.379034 2.143102 1.087818 2.478199 7 C 2.506823 1.512347 2.565289 2.913944 3.485053 8 H 3.384129 2.160630 3.345080 3.847636 4.290597 9 H 2.964869 2.101096 3.268417 3.465867 3.830988 10 C 2.913944 2.565289 1.512347 2.506823 4.001139 11 H 3.847636 3.345080 2.160630 3.384129 4.927206 12 H 3.465867 3.268417 2.101096 2.964869 4.507403 13 H 3.394289 3.830989 1.087433 2.141300 4.271689 14 H 2.141300 1.087433 3.830989 3.394289 2.470784 15 C 3.139514 3.070796 2.371661 2.810824 3.834834 16 H 3.424158 3.748825 2.576257 2.812945 3.958621 17 C 2.810824 2.371661 3.070796 3.139514 3.358870 18 H 2.812945 2.576257 3.748825 3.424158 2.999475 19 C 4.274397 3.878746 2.963210 3.879521 5.116552 20 C 3.879521 2.963210 3.878746 4.274397 4.532370 21 O 5.196843 4.912415 3.431921 4.545023 6.076625 22 O 4.545023 3.431921 4.912415 5.196843 5.080240 23 O 4.562371 3.756007 3.756007 4.562371 5.389504 6 7 8 9 10 6 H 0.000000 7 C 4.001139 0.000000 8 H 4.927206 1.093580 0.000000 9 H 4.507403 1.098257 1.741470 0.000000 10 C 3.485053 1.559004 2.210767 2.180449 0.000000 11 H 4.290597 2.210767 2.367904 2.902053 1.093580 12 H 3.830988 2.180449 2.902053 2.275933 1.098257 13 H 2.470784 3.545510 4.225463 4.219903 2.220790 14 H 4.271689 2.220790 2.500480 2.579938 3.545510 15 C 3.358870 3.323006 3.507898 4.390164 2.981343 16 H 2.999475 4.153825 4.495214 5.160845 3.613287 17 C 3.834834 2.981343 3.005626 4.016099 3.323006 18 H 3.958621 3.613287 3.718891 4.528267 4.153825 19 C 4.532370 3.572789 3.428057 4.633454 3.036253 20 C 5.116552 3.036253 2.523039 4.036364 3.572789 21 O 5.080240 4.414540 4.295257 5.398684 3.534812 22 O 6.076625 3.534812 2.797760 4.351617 4.414540 23 O 5.389504 3.335953 2.782731 4.350532 3.335953 11 12 13 14 15 11 H 0.000000 12 H 1.741470 0.000000 13 H 2.500480 2.579938 0.000000 14 H 4.225463 4.219903 4.899749 0.000000 15 C 3.005626 4.016099 2.734454 3.774501 0.000000 16 H 3.718891 4.528267 2.645565 4.493785 1.079401 17 C 3.507898 4.390164 3.774501 2.734454 1.381626 18 H 4.495214 5.160845 4.493785 2.645565 2.210395 19 C 2.523039 4.036364 3.097258 4.553855 1.477740 20 C 3.428057 4.633454 4.553855 3.097258 2.307868 21 O 2.797760 4.351617 3.189394 5.670200 2.436679 22 O 4.295257 5.398684 5.670200 3.189394 3.483533 23 O 2.782731 4.350532 4.164495 4.164495 2.326993 16 17 18 19 20 16 H 0.000000 17 C 2.210395 0.000000 18 H 2.693014 1.079401 0.000000 19 C 2.223812 2.307868 3.327260 0.000000 20 C 3.327260 1.477740 2.223812 2.274522 0.000000 21 O 2.817193 3.483533 4.474003 1.202139 3.412920 22 O 4.474003 2.436679 2.817193 3.412920 1.202139 23 O 3.314893 2.326993 3.314893 1.399883 1.399883 21 22 23 21 O 0.000000 22 O 4.485727 0.000000 23 O 2.273155 2.273155 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1890740 0.8507846 0.6575124 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.3348006986 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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= -0.000091 -0.000017 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000021 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680336617 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-02 4.33D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.58D-07 8.06D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.68D-10 3.02D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.99D-13 7.64D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.27D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174231 -0.000126802 0.000717423 2 6 -0.002676237 0.004665116 0.001377593 3 6 -0.002676237 0.004665116 -0.001377593 4 6 -0.000174231 -0.000126802 -0.000717423 5 1 0.000116405 -0.000236724 -0.000018213 6 1 0.000116405 -0.000236724 0.000018213 7 6 -0.000411876 0.000396539 0.000071795 8 1 0.000169041 -0.000019028 0.000004649 9 1 -0.000223013 -0.000190449 -0.000043970 10 6 -0.000411876 0.000396539 -0.000071795 11 1 0.000169041 -0.000019028 -0.000004649 12 1 -0.000223013 -0.000190449 0.000043970 13 1 -0.000183829 0.000314170 -0.000095999 14 1 -0.000183829 0.000314170 0.000095999 15 6 0.003786816 -0.004266326 0.000594737 16 1 -0.000157874 0.000044842 0.000059169 17 6 0.003786816 -0.004266326 -0.000594737 18 1 -0.000157874 0.000044842 -0.000059169 19 6 0.000320419 -0.000853966 0.000149813 20 6 0.000320419 -0.000853966 -0.000149813 21 8 -0.000260412 0.000365316 0.000006195 22 8 -0.000260412 0.000365316 -0.000006195 23 8 -0.000610422 -0.000185375 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004665116 RMS 0.001385534 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 = 0.000002762 at pt 14 Maximum DWI gradient std dev = 0.026366059 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27888 NET REACTION COORDINATE UP TO THIS POINT = 0.55784 # 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 0.692285 2.396055 0.710520 2 6 0 -0.134045 1.527725 1.381781 3 6 0 -0.134045 1.527725 -1.381781 4 6 0 0.692285 2.396055 -0.710520 5 1 0 1.494484 2.906371 1.239113 6 1 0 1.494484 2.906371 -1.239113 7 6 0 -1.454045 1.103815 0.779642 8 1 0 -1.778989 0.141093 1.184105 9 1 0 -2.196710 1.829947 1.136893 10 6 0 -1.454045 1.103815 -0.779642 11 1 0 -1.778989 0.141093 -1.184105 12 1 0 -2.196710 1.829947 -1.136893 13 1 0 -0.021976 1.385329 -2.454044 14 1 0 -0.021976 1.385329 2.454044 15 6 0 1.146067 -0.395047 -0.687536 16 1 0 1.923764 -0.046418 -1.349275 17 6 0 1.146067 -0.395047 0.687536 18 1 0 1.923764 -0.046418 1.349275 19 6 0 0.191332 -1.429032 -1.136654 20 6 0 0.191332 -1.429032 1.136654 21 8 0 -0.085354 -1.809058 -2.242982 22 8 0 -0.085354 -1.809058 2.242982 23 8 0 -0.418874 -1.972055 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373830 0.000000 3 C 2.411336 2.763562 0.000000 4 C 1.421040 2.411336 1.373830 0.000000 5 H 1.087822 2.138487 3.379624 2.169104 0.000000 6 H 2.169104 3.379624 2.138487 1.087822 2.478225 7 C 2.506271 1.511513 2.567849 2.914996 3.486280 8 H 3.378806 2.160478 3.348486 3.844691 4.285489 9 H 2.974654 2.099022 3.269502 3.475587 3.846304 10 C 2.914996 2.567849 1.511513 2.506271 4.002300 11 H 3.844691 3.348486 2.160478 3.378806 4.922842 12 H 3.475587 3.269502 2.099022 2.974654 4.519846 13 H 3.397970 3.840103 1.087467 2.138133 4.272309 14 H 2.138133 1.087467 3.840103 3.397970 2.467647 15 C 3.154477 3.101260 2.411995 2.827843 3.838324 16 H 3.424174 3.764462 2.591054 2.808953 3.950063 17 C 2.827843 2.411995 3.101260 3.154477 3.365263 18 H 2.808953 2.591054 3.764462 3.424174 2.985863 19 C 4.277183 3.897538 2.984690 3.881215 5.112553 20 C 3.881215 2.984690 3.897538 4.277183 4.528181 21 O 5.197198 4.927007 3.446471 4.542701 6.070926 22 O 4.542701 3.446471 4.927007 5.197198 5.073353 23 O 4.562882 3.773448 3.773448 4.562882 5.384735 6 7 8 9 10 6 H 0.000000 7 C 4.002300 0.000000 8 H 4.922842 1.093623 0.000000 9 H 4.519846 1.098384 1.740387 0.000000 10 C 3.486280 1.559284 2.211046 2.179891 0.000000 11 H 4.285489 2.211046 2.368209 2.900646 1.093623 12 H 3.846304 2.179891 2.900646 2.273785 1.098384 13 H 2.467647 3.547788 4.227451 4.221609 2.221192 14 H 4.272309 2.221192 2.499592 2.581093 3.547788 15 C 3.365263 3.340626 3.513749 4.410589 3.002608 16 H 2.985863 4.155107 4.490384 5.165276 3.613462 17 C 3.838324 3.002608 3.014959 4.040629 3.340626 18 H 3.950063 3.613462 3.711175 4.532566 4.155107 19 C 4.528181 3.576977 3.425402 4.636022 3.041387 20 C 5.112553 3.041387 2.519862 4.040258 3.576977 21 O 5.073353 4.415246 4.291434 5.396641 3.535464 22 O 6.070926 3.535464 2.791542 4.350128 4.415246 23 O 5.384735 3.337723 2.778023 4.348384 3.337723 11 12 13 14 15 11 H 0.000000 12 H 1.740387 0.000000 13 H 2.499592 2.581093 0.000000 14 H 4.227451 4.221609 4.908088 0.000000 15 C 3.014959 4.040629 2.766698 3.795206 0.000000 16 H 3.711175 4.532566 2.656373 4.505668 1.079006 17 C 3.513749 4.410589 3.795206 2.766698 1.375071 18 H 4.490384 5.165276 4.505668 2.656373 2.207930 19 C 2.519862 4.040258 3.114746 4.567192 1.477279 20 C 3.425402 4.636022 4.567192 3.114746 2.303977 21 O 2.791542 4.350128 3.201979 5.680684 2.436234 22 O 4.291434 5.396641 5.680684 3.201979 3.479045 23 O 2.778023 4.348384 4.177545 4.177545 2.325661 16 17 18 19 20 16 H 0.000000 17 C 2.207930 0.000000 18 H 2.698551 1.079006 0.000000 19 C 2.226691 2.303977 3.330584 0.000000 20 C 3.330584 1.477279 2.226691 2.273308 0.000000 21 O 2.818185 3.479045 4.477473 1.202055 3.412171 22 O 4.477473 2.436234 2.818185 3.412171 1.202055 23 O 3.319122 2.325661 3.319122 1.399716 1.399716 21 22 23 21 O 0.000000 22 O 4.485963 0.000000 23 O 2.273493 2.273493 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1854622 0.8471416 0.6558544 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.3437454825 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.68D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000115 0.000006 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000032 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681445951 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.34D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-02 4.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.74D-07 8.54D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-10 3.09D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.12D-13 7.32D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.00D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208074 -0.000144531 0.000879307 2 6 -0.003534080 0.006113276 0.001757662 3 6 -0.003534080 0.006113276 -0.001757662 4 6 -0.000208074 -0.000144531 -0.000879307 5 1 0.000149872 -0.000275191 -0.000010454 6 1 0.000149872 -0.000275191 0.000010454 7 6 -0.000620182 0.000605078 0.000080311 8 1 0.000225128 -0.000024811 0.000000935 9 1 -0.000308141 -0.000245943 -0.000048016 10 6 -0.000620182 0.000605078 -0.000080311 11 1 0.000225128 -0.000024811 -0.000000935 12 1 -0.000308140 -0.000245943 0.000048016 13 1 -0.000268889 0.000449853 -0.000135730 14 1 -0.000268889 0.000449853 0.000135730 15 6 0.004970135 -0.005655364 0.000769007 16 1 -0.000130742 0.000043086 0.000036831 17 6 0.004970135 -0.005655364 -0.000769007 18 1 -0.000130742 0.000043086 -0.000036831 19 6 0.000515317 -0.001209828 0.000192037 20 6 0.000515317 -0.001209828 -0.000192037 21 8 -0.000404569 0.000477359 -0.000021576 22 8 -0.000404569 0.000477359 0.000021576 23 8 -0.000771552 -0.000265969 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006113276 RMS 0.001825221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002482 at pt 19 Maximum DWI gradient std dev = 0.015472226 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27890 NET REACTION COORDINATE UP TO THIS POINT = 0.83674 # 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 0.691594 2.395557 0.713011 2 6 0 -0.143592 1.544532 1.386426 3 6 0 -0.143592 1.544532 -1.386426 4 6 0 0.691594 2.395557 -0.713011 5 1 0 1.500008 2.898395 1.239298 6 1 0 1.500008 2.898395 -1.239298 7 6 0 -1.455790 1.105494 0.779768 8 1 0 -1.772063 0.139775 1.184114 9 1 0 -2.207444 1.823018 1.135987 10 6 0 -1.455790 1.105494 -0.779768 11 1 0 -1.772063 0.139775 -1.184114 12 1 0 -2.207444 1.823018 -1.135987 13 1 0 -0.030938 1.400226 -2.458432 14 1 0 -0.030938 1.400226 2.458432 15 6 0 1.159346 -0.410663 -0.684710 16 1 0 1.923605 -0.043752 -1.351682 17 6 0 1.159346 -0.410663 0.684710 18 1 0 1.923605 -0.043752 1.351682 19 6 0 0.192914 -1.432367 -1.136092 20 6 0 0.192914 -1.432367 1.136092 21 8 0 -0.086279 -1.808132 -2.243121 22 8 0 -0.086279 -1.808132 2.243121 23 8 0 -0.420411 -1.972632 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369404 0.000000 3 C 2.414418 2.772852 0.000000 4 C 1.426021 2.414418 1.369404 0.000000 5 H 1.087822 2.134481 3.380649 2.172069 0.000000 6 H 2.172069 3.380649 2.134481 1.087822 2.478595 7 C 2.505989 1.510845 2.570412 2.916147 3.487464 8 H 3.373440 2.160137 3.351558 3.841516 4.280126 9 H 2.985152 2.097561 3.271026 3.485831 3.861646 10 C 2.916147 2.570412 1.510845 2.505989 4.003481 11 H 3.841516 3.351558 2.160137 3.373440 4.918268 12 H 3.485831 3.271026 2.097561 2.985152 4.532506 13 H 3.401586 3.849214 1.087526 2.135236 4.273349 14 H 2.135236 1.087526 3.849214 3.401586 2.464669 15 C 3.169745 3.132098 2.452109 2.845077 3.842879 16 H 3.425060 3.780633 2.607136 2.806418 3.943202 17 C 2.845077 2.452109 3.132098 3.169745 3.372459 18 H 2.806418 2.607136 3.780633 3.425060 2.974608 19 C 4.280288 3.916409 3.006299 3.883385 5.109449 20 C 3.883385 3.006299 3.916409 4.280288 4.524892 21 O 5.197576 4.941382 3.460862 4.540630 6.065883 22 O 4.540630 3.460862 4.941382 5.197576 5.067086 23 O 4.563552 3.790679 3.790679 4.563552 5.380591 6 7 8 9 10 6 H 0.000000 7 C 4.003481 0.000000 8 H 4.918268 1.093681 0.000000 9 H 4.532506 1.098507 1.739305 0.000000 10 C 3.487464 1.559536 2.211216 2.179437 0.000000 11 H 4.280126 2.211216 2.368229 2.899265 1.093681 12 H 3.861646 2.179437 2.899265 2.271975 1.098507 13 H 2.464669 3.550072 4.229468 4.223244 2.221482 14 H 4.273349 2.221482 2.498827 2.581626 3.550072 15 C 3.372459 3.358923 3.519750 4.431653 3.024352 16 H 2.974608 4.157422 4.485745 5.170967 3.614992 17 C 3.842879 3.024352 3.024159 4.065496 3.358923 18 H 3.943202 3.614992 3.704014 4.538384 4.157422 19 C 4.524892 3.581827 3.422882 4.639137 3.047282 20 C 5.109449 3.047282 2.516956 4.044657 3.581827 21 O 5.067086 4.416179 4.287441 5.394717 3.536407 22 O 6.065883 3.536407 2.785265 4.348602 4.416179 23 O 5.380591 3.339896 2.773328 4.346368 3.339896 11 12 13 14 15 11 H 0.000000 12 H 1.739305 0.000000 13 H 2.498827 2.581626 0.000000 14 H 4.229468 4.223244 4.916865 0.000000 15 C 3.024159 4.065496 2.800390 3.817779 0.000000 16 H 3.704014 4.538384 2.670245 4.519102 1.078688 17 C 3.519750 4.431653 3.817779 2.800390 1.369421 18 H 4.485745 5.170967 4.519102 2.670245 2.205813 19 C 2.516956 4.044657 3.134051 4.581953 1.477029 20 C 3.422882 4.639137 4.581953 3.134051 2.300693 21 O 2.785265 4.348602 3.216050 5.692207 2.435805 22 O 4.287441 5.394717 5.692207 3.216050 3.475154 23 O 2.773328 4.346368 4.191867 4.191867 2.324695 16 17 18 19 20 16 H 0.000000 17 C 2.205813 0.000000 18 H 2.703364 1.078688 0.000000 19 C 2.229355 2.300693 3.333551 0.000000 20 C 3.333551 1.477029 2.229355 2.272184 0.000000 21 O 2.819101 3.475154 4.480544 1.201941 3.411485 22 O 4.480544 2.435805 2.819101 3.411485 1.201941 23 O 3.322955 2.324695 3.322955 1.399556 1.399556 21 22 23 21 O 0.000000 22 O 4.486242 0.000000 23 O 2.273829 2.273829 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1817424 0.8433450 0.6541228 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.3042085159 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000138 0.000028 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000039 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682809297 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-02 4.72D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-07 8.88D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-10 3.10D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.24D-13 6.73D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205987 -0.000130434 0.000935231 2 6 -0.004116769 0.007040272 0.001965544 3 6 -0.004116769 0.007040272 -0.001965544 4 6 -0.000205987 -0.000130434 -0.000935231 5 1 0.000159597 -0.000279392 -0.000000752 6 1 0.000159597 -0.000279392 0.000000752 7 6 -0.000827049 0.000826283 0.000082455 8 1 0.000266710 -0.000023736 -0.000005252 9 1 -0.000371964 -0.000286326 -0.000046428 10 6 -0.000827049 0.000826283 -0.000082455 11 1 0.000266710 -0.000023736 0.000005252 12 1 -0.000371964 -0.000286326 0.000046428 13 1 -0.000348609 0.000572791 -0.000165270 14 1 -0.000348609 0.000572791 0.000165270 15 6 0.005785481 -0.006602066 0.000806380 16 1 -0.000087053 0.000015210 0.000022188 17 6 0.005785481 -0.006602066 -0.000806380 18 1 -0.000087053 0.000015210 -0.000022188 19 6 0.000711986 -0.001525458 0.000208388 20 6 0.000711986 -0.001525458 -0.000208388 21 8 -0.000543831 0.000558013 -0.000048555 22 8 -0.000543831 0.000558013 0.000048555 23 8 -0.000845025 -0.000330313 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007040272 RMS 0.002120808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002108 at pt 19 Maximum DWI gradient std dev = 0.011008931 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 1.11565 # 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 0.691037 2.395196 0.715258 2 6 0 -0.153173 1.561098 1.390891 3 6 0 -0.153173 1.561098 -1.390891 4 6 0 0.691037 2.395196 -0.715258 5 1 0 1.504775 2.891393 1.239637 6 1 0 1.504775 2.891393 -1.239637 7 6 0 -1.457793 1.107503 0.779878 8 1 0 -1.764943 0.138658 1.183973 9 1 0 -2.218547 1.815963 1.135281 10 6 0 -1.457793 1.107503 -0.779878 11 1 0 -1.764943 0.138658 -1.183973 12 1 0 -2.218547 1.815963 -1.135281 13 1 0 -0.040968 1.416630 -2.463001 14 1 0 -0.040968 1.416630 2.463001 15 6 0 1.172718 -0.426291 -0.682301 16 1 0 1.924319 -0.042489 -1.353745 17 6 0 1.172718 -0.426291 0.682301 18 1 0 1.924319 -0.042489 1.353745 19 6 0 0.194748 -1.436011 -1.135580 20 6 0 0.194748 -1.436011 1.135580 21 8 0 -0.087325 -1.807188 -2.243282 22 8 0 -0.087325 -1.807188 2.243282 23 8 0 -0.421841 -1.973243 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365610 0.000000 3 C 2.417493 2.781781 0.000000 4 C 1.430515 2.417493 1.365610 0.000000 5 H 1.087821 2.131045 3.382034 2.174855 0.000000 6 H 2.174855 3.382034 2.131045 1.087821 2.479274 7 C 2.505953 1.510338 2.572940 2.917371 3.488617 8 H 3.368010 2.159619 3.354260 3.838082 4.274541 9 H 2.996266 2.096679 3.272961 3.496525 3.876927 10 C 2.917371 2.572940 1.510338 2.505953 4.004686 11 H 3.838082 3.354260 2.159619 3.368010 4.913500 12 H 3.496525 3.272961 2.096679 2.996266 4.545317 13 H 3.405106 3.858230 1.087603 2.132610 4.274783 14 H 2.132610 1.087603 3.858230 3.405106 2.461882 15 C 3.185275 3.163199 2.491947 2.862497 3.848524 16 H 3.426961 3.797432 2.624660 2.805522 3.938186 17 C 2.862497 2.491947 3.163199 3.185275 3.380519 18 H 2.805522 2.624660 3.797432 3.426961 2.965923 19 C 4.283696 3.935323 3.028019 3.886016 5.107274 20 C 3.886016 3.028019 3.935323 4.283696 4.522546 21 O 5.197964 4.955492 3.475091 4.538803 6.061532 22 O 4.538803 3.475091 4.955492 5.197964 5.061497 23 O 4.564356 3.807667 3.807667 4.564356 5.377102 6 7 8 9 10 6 H 0.000000 7 C 4.004686 0.000000 8 H 4.913500 1.093752 0.000000 9 H 4.545317 1.098623 1.738241 0.000000 10 C 3.488617 1.559755 2.211269 2.179104 0.000000 11 H 4.274541 2.211269 2.367945 2.897938 1.093752 12 H 3.876927 2.179104 2.897938 2.270562 1.098623 13 H 2.461882 3.552353 4.231515 4.224802 2.221679 14 H 4.274783 2.221679 2.498243 2.581503 3.552353 15 C 3.380519 3.377881 3.525904 4.453312 3.046578 16 H 2.965923 4.160951 4.481459 5.178072 3.618078 17 C 3.848524 3.046578 3.033264 4.090669 3.377881 18 H 3.938186 3.618078 3.697606 4.545867 4.160951 19 C 4.522546 3.587386 3.420569 4.642859 3.053994 20 C 5.107274 3.053994 2.514421 4.049609 3.587386 21 O 5.061497 4.417363 4.283315 5.392960 3.537677 22 O 6.061532 3.537677 2.779002 4.347068 4.417363 23 O 5.377102 3.342515 2.768726 4.344549 3.342515 11 12 13 14 15 11 H 0.000000 12 H 1.738241 0.000000 13 H 2.498243 2.581503 0.000000 14 H 4.231515 4.224802 4.926002 0.000000 15 C 3.033264 4.090669 2.835539 3.842176 0.000000 16 H 3.697606 4.545867 2.687346 4.534196 1.078446 17 C 3.525904 4.453312 3.842176 2.835539 1.364602 18 H 4.481459 5.178072 4.534196 2.687346 2.204017 19 C 2.514421 4.049609 3.155182 4.598142 1.476964 20 C 3.420569 4.642859 4.598142 3.155182 2.297967 21 O 2.779002 4.347068 3.231630 5.704757 2.435415 22 O 4.283315 5.392960 5.704757 3.231630 3.471833 23 O 2.768726 4.344549 4.207455 4.207455 2.324051 16 17 18 19 20 16 H 0.000000 17 C 2.204017 0.000000 18 H 2.707490 1.078446 0.000000 19 C 2.231797 2.297967 3.336175 0.000000 20 C 3.336175 1.476964 2.231797 2.271160 0.000000 21 O 2.819956 3.471833 4.483244 1.201807 3.410871 22 O 4.483244 2.435415 2.819956 3.410871 1.201807 23 O 3.326395 2.324051 3.326395 1.399407 1.399407 21 22 23 21 O 0.000000 22 O 4.486563 0.000000 23 O 2.274156 2.274156 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1779332 0.8393983 0.6523219 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.2194825263 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000159 0.000051 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684337090 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-02 4.90D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.94D-07 9.10D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.22D-10 3.09D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-13 6.10D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.63D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187540 -0.000099062 0.000915869 2 6 -0.004463131 0.007543419 0.002030197 3 6 -0.004463131 0.007543419 -0.002030197 4 6 -0.000187540 -0.000099062 -0.000915869 5 1 0.000151909 -0.000259971 0.000008493 6 1 0.000151909 -0.000259971 -0.000008493 7 6 -0.001021340 0.001047260 0.000079347 8 1 0.000293125 -0.000016603 -0.000012472 9 1 -0.000414843 -0.000310612 -0.000040636 10 6 -0.001021340 0.001047260 -0.000079347 11 1 0.000293125 -0.000016603 0.000012472 12 1 -0.000414843 -0.000310612 0.000040636 13 1 -0.000417476 0.000676836 -0.000183766 14 1 -0.000417476 0.000676836 0.000183766 15 6 0.006282957 -0.007178938 0.000758147 16 1 -0.000033018 -0.000030715 0.000013640 17 6 0.006282957 -0.007178938 -0.000758147 18 1 -0.000033018 -0.000030715 -0.000013640 19 6 0.000899642 -0.001789718 0.000204895 20 6 0.000899642 -0.001789718 -0.000204895 21 8 -0.000670146 0.000608924 -0.000071668 22 8 -0.000670146 0.000608924 0.000071668 23 8 -0.000840279 -0.000381639 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007543419 RMS 0.002296708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001732 at pt 67 Maximum DWI gradient std dev = 0.008477132 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 1.39456 # 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 0.690582 2.394955 0.717264 2 6 0 -0.162758 1.577409 1.395131 3 6 0 -0.162758 1.577409 -1.395131 4 6 0 0.690582 2.394955 -0.717264 5 1 0 1.508788 2.885389 1.240109 6 1 0 1.508788 2.885389 -1.240109 7 6 0 -1.460070 1.109867 0.779968 8 1 0 -1.757716 0.137806 1.183682 9 1 0 -2.229930 1.808887 1.134792 10 6 0 -1.460070 1.109867 -0.779968 11 1 0 -1.757716 0.137806 -1.183682 12 1 0 -2.229930 1.808887 -1.134792 13 1 0 -0.052017 1.434493 -2.467692 14 1 0 -0.052017 1.434493 2.467692 15 6 0 1.186150 -0.441924 -0.680264 16 1 0 1.926011 -0.042725 -1.355485 17 6 0 1.186150 -0.441924 0.680264 18 1 0 1.926011 -0.042725 1.355485 19 6 0 0.196849 -1.439961 -1.135121 20 6 0 0.196849 -1.439961 1.135121 21 8 0 -0.088495 -1.806234 -2.243461 22 8 0 -0.088495 -1.806234 2.243461 23 8 0 -0.423129 -1.973896 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362379 0.000000 3 C 2.420493 2.790263 0.000000 4 C 1.434529 2.420493 1.362379 0.000000 5 H 1.087820 2.128123 3.383692 2.177452 0.000000 6 H 2.177452 3.383692 2.128123 1.087820 2.480218 7 C 2.506130 1.509980 2.575397 2.918640 3.489745 8 H 3.362504 2.158949 3.356580 3.834382 4.268776 9 H 3.007857 2.096320 3.275255 3.507561 3.892038 10 C 2.918640 2.575397 1.509980 2.506130 4.005909 11 H 3.834382 3.356580 2.158949 3.362504 4.908566 12 H 3.507561 3.275255 2.096320 3.007857 4.558183 13 H 3.408502 3.867052 1.087692 2.130243 4.276564 14 H 2.130243 1.087692 3.867052 3.408502 2.459303 15 C 3.201025 3.194453 2.531462 2.880077 3.855249 16 H 3.429994 3.814929 2.643741 2.806402 3.935103 17 C 2.880077 2.531462 3.194453 3.201025 3.389474 18 H 2.806402 2.643741 3.814929 3.429994 2.959939 19 C 4.287387 3.954241 3.049827 3.889082 5.106031 20 C 3.889082 3.049827 3.954241 4.287387 4.521157 21 O 5.198351 4.969297 3.489158 4.537206 6.057879 22 O 4.537206 3.489158 4.969297 5.198351 5.056615 23 O 4.565270 3.824390 3.824390 4.565270 5.374274 6 7 8 9 10 6 H 0.000000 7 C 4.005909 0.000000 8 H 4.908566 1.093838 0.000000 9 H 4.558183 1.098733 1.737207 0.000000 10 C 3.489745 1.559936 2.211203 2.178904 0.000000 11 H 4.268776 2.211203 2.367364 2.896691 1.093838 12 H 3.892038 2.178904 2.896691 2.269585 1.098733 13 H 2.459303 3.554615 4.233596 4.226271 2.221802 14 H 4.276564 2.221802 2.497897 2.580716 3.554615 15 C 3.389474 3.397472 3.532241 4.475509 3.069279 16 H 2.959939 4.165834 4.477701 5.186694 3.622876 17 C 3.855249 3.069279 3.042345 4.116109 3.397472 18 H 3.935103 3.622876 3.692148 4.555109 4.165834 19 C 4.521157 3.593685 3.418555 4.647233 3.061558 20 C 5.106031 3.061558 2.512375 4.055153 3.593685 21 O 5.056615 4.418822 4.279124 5.391423 3.539305 22 O 6.057879 3.539305 2.772855 4.345571 4.418822 23 O 5.374274 3.345623 2.764329 4.343010 3.345623 11 12 13 14 15 11 H 0.000000 12 H 1.737207 0.000000 13 H 2.497897 2.580716 0.000000 14 H 4.233596 4.226271 4.935383 0.000000 15 C 3.042345 4.116109 2.872090 3.868284 0.000000 16 H 3.692148 4.555109 2.707725 4.550983 1.078276 17 C 3.532241 4.475509 3.868284 2.872090 1.360527 18 H 4.477701 5.186694 4.550983 2.707725 2.202505 19 C 2.512375 4.055153 3.178076 4.615699 1.477054 20 C 3.418555 4.647233 4.615699 3.178076 2.295739 21 O 2.772855 4.345571 3.248680 5.718269 2.435087 22 O 4.279124 5.391423 5.718269 3.248680 3.469038 23 O 2.764329 4.343010 4.224257 4.224257 2.323677 16 17 18 19 20 16 H 0.000000 17 C 2.202505 0.000000 18 H 2.710969 1.078276 0.000000 19 C 2.234017 2.295739 3.338471 0.000000 20 C 3.338471 1.477054 2.234017 2.270243 0.000000 21 O 2.820763 3.469038 4.485600 1.201663 3.410337 22 O 4.485600 2.435087 2.820763 3.410337 1.201663 23 O 3.329447 2.323677 3.329447 1.399271 1.399271 21 22 23 21 O 0.000000 22 O 4.486922 0.000000 23 O 2.274469 2.274469 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1740573 0.8353079 0.6504565 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.0943348778 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.78D-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= -0.000177 0.000075 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000050 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.685956567 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D-02 5.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-04 1.96D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.97D-07 9.21D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.30D-10 3.05D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-13 6.12D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.59D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167525 -0.000061455 0.000849651 2 6 -0.004617166 0.007719462 0.001984505 3 6 -0.004617166 0.007719462 -0.001984505 4 6 -0.000167525 -0.000061455 -0.000849651 5 1 0.000133480 -0.000226354 0.000016182 6 1 0.000133480 -0.000226354 -0.000016182 7 6 -0.001193704 0.001257587 0.000072531 8 1 0.000304760 -0.000004309 -0.000019564 9 1 -0.000438146 -0.000319061 -0.000032385 10 6 -0.001193704 0.001257587 -0.000072531 11 1 0.000304760 -0.000004309 0.000019564 12 1 -0.000438146 -0.000319061 0.000032385 13 1 -0.000471819 0.000757789 -0.000191048 14 1 -0.000471819 0.000757789 0.000191048 15 6 0.006518404 -0.007461897 0.000667443 16 1 0.000025908 -0.000086283 0.000008968 17 6 0.006518404 -0.007461897 -0.000667443 18 1 0.000025908 -0.000086283 -0.000008968 19 6 0.001067331 -0.001995737 0.000187723 20 6 0.001067331 -0.001995737 -0.000187723 21 8 -0.000776401 0.000632897 -0.000088441 22 8 -0.000776401 0.000632897 0.000088441 23 8 -0.000770244 -0.000425276 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007719462 RMS 0.002377928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001390 at pt 67 Maximum DWI gradient std dev = 0.006823735 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 1.67347 # 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 0.690197 2.394822 0.719043 2 6 0 -0.172320 1.593460 1.399111 3 6 0 -0.172320 1.593460 -1.399111 4 6 0 0.690197 2.394822 -0.719043 5 1 0 1.512072 2.880369 1.240689 6 1 0 1.512072 2.880369 -1.240689 7 6 0 -1.462626 1.112611 0.780039 8 1 0 -1.750492 0.137291 1.183254 9 1 0 -2.241492 1.801918 1.134524 10 6 0 -1.462626 1.112611 -0.780039 11 1 0 -1.750492 0.137291 -1.183254 12 1 0 -2.241492 1.801918 -1.134524 13 1 0 -0.063996 1.453703 -2.472429 14 1 0 -0.063996 1.453703 2.472429 15 6 0 1.199606 -0.457561 -0.678550 16 1 0 1.928756 -0.044519 -1.356926 17 6 0 1.199606 -0.457561 0.678550 18 1 0 1.928756 -0.044519 1.356926 19 6 0 0.199219 -1.444202 -1.134717 20 6 0 0.199219 -1.444202 1.134717 21 8 0 -0.089785 -1.805278 -2.243654 22 8 0 -0.089785 -1.805278 2.243654 23 8 0 -0.424241 -1.974601 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359636 0.000000 3 C 2.423365 2.798223 0.000000 4 C 1.438086 2.423365 1.359636 0.000000 5 H 1.087818 2.125655 3.385537 2.179859 0.000000 6 H 2.179859 3.385537 2.125655 1.087818 2.481379 7 C 2.506478 1.509753 2.577751 2.919924 3.490844 8 H 3.356918 2.158158 3.358522 3.830424 4.262874 9 H 3.019762 2.096410 3.277840 3.518813 3.906862 10 C 2.919924 2.577751 1.509753 2.506478 4.007136 11 H 3.830424 3.358522 2.158158 3.356918 4.903499 12 H 3.518813 3.277840 2.096410 3.019762 4.570989 13 H 3.411746 3.875577 1.087785 2.128116 4.278623 14 H 2.128116 1.087785 3.875577 3.411746 2.456939 15 C 3.216963 3.225762 2.570617 2.897796 3.863016 16 H 3.434247 3.833175 2.664446 2.809146 3.933980 17 C 2.897796 2.570617 3.225762 3.216963 3.399325 18 H 2.809146 2.664446 3.833175 3.434247 2.956706 19 C 4.291339 3.973124 3.071699 3.892550 5.105689 20 C 3.892550 3.071699 3.973124 4.291339 4.520700 21 O 5.198729 4.982767 3.503067 4.535819 6.054906 22 O 4.535819 3.503067 4.982767 5.198729 5.052442 23 O 4.566273 3.840838 3.840838 4.566273 5.372091 6 7 8 9 10 6 H 0.000000 7 C 4.007136 0.000000 8 H 4.903499 1.093937 0.000000 9 H 4.570989 1.098834 1.736214 0.000000 10 C 3.490844 1.560078 2.211026 2.178836 0.000000 11 H 4.262874 2.211026 2.366509 2.895541 1.093937 12 H 3.906862 2.178836 2.895541 2.269047 1.098834 13 H 2.456939 3.556833 4.235709 4.227630 2.221867 14 H 4.278623 2.221867 2.497835 2.579289 3.556833 15 C 3.399325 3.417660 3.538819 4.498181 3.092446 16 H 2.956706 4.172174 4.474643 5.196885 3.629493 17 C 3.863016 3.092446 3.051500 4.141776 3.417660 18 H 3.933980 3.629493 3.687828 4.566153 4.172174 19 C 4.520700 3.600738 3.416941 4.652291 3.069986 20 C 5.105689 3.069986 2.510945 4.061325 3.600738 21 O 5.052442 4.420576 4.274953 5.390157 3.541319 22 O 6.054906 3.541319 2.766942 4.344177 4.420576 23 O 5.372091 3.349266 2.760276 4.341848 3.349266 11 12 13 14 15 11 H 0.000000 12 H 1.736214 0.000000 13 H 2.497835 2.579289 0.000000 14 H 4.235709 4.227630 4.944859 0.000000 15 C 3.051500 4.141776 2.909918 3.895932 0.000000 16 H 3.687828 4.566153 2.731314 4.569430 1.078173 17 C 3.538819 4.498181 3.895932 2.909918 1.357100 18 H 4.474643 5.196885 4.569430 2.731314 2.201232 19 C 2.510945 4.061325 3.202594 4.634505 1.477269 20 C 3.416941 4.652291 4.634505 3.202594 2.293943 21 O 2.766942 4.344177 3.267103 5.732632 2.434835 22 O 4.274953 5.390157 5.732632 3.267103 3.466720 23 O 2.760276 4.341848 4.242164 4.242164 2.323515 16 17 18 19 20 16 H 0.000000 17 C 2.201232 0.000000 18 H 2.713852 1.078173 0.000000 19 C 2.236020 2.293943 3.340463 0.000000 20 C 3.340463 1.477269 2.236020 2.269434 0.000000 21 O 2.821536 3.466720 4.487645 1.201516 3.409882 22 O 4.487645 2.434835 2.821536 3.409882 1.201516 23 O 3.332125 2.323515 3.332125 1.399146 1.399146 21 22 23 21 O 0.000000 22 O 4.487309 0.000000 23 O 2.274756 2.274756 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1701399 0.8310819 0.6485315 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.9344632298 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000192 0.000099 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000053 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.687611138 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.80D-02 5.23D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.98D-07 9.23D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.32D-10 3.00D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.65D-13 5.94D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000154705 -0.000023421 0.000759497 2 6 -0.004623875 0.007655552 0.001861210 3 6 -0.004623875 0.007655552 -0.001861210 4 6 -0.000154705 -0.000023421 -0.000759497 5 1 0.000109811 -0.000186361 0.000021821 6 1 0.000109811 -0.000186361 -0.000021821 7 6 -0.001338043 0.001450237 0.000063393 8 1 0.000303392 0.000011921 -0.000025743 9 1 -0.000444474 -0.000313062 -0.000023361 10 6 -0.001338043 0.001450236 -0.000063393 11 1 0.000303392 0.000011921 0.000025743 12 1 -0.000444474 -0.000313062 0.000023361 13 1 -0.000509843 0.000813622 -0.000187975 14 1 -0.000509843 0.000813622 0.000187975 15 6 0.006549565 -0.007522837 0.000562579 16 1 0.000084715 -0.000144399 0.000006597 17 6 0.006549565 -0.007522837 -0.000562579 18 1 0.000084715 -0.000144399 -0.000006597 19 6 0.001205774 -0.002141890 0.000162328 20 6 0.001205774 -0.002141890 -0.000162328 21 8 -0.000857252 0.000633778 -0.000097249 22 8 -0.000857252 0.000633778 0.000097249 23 8 -0.000650132 -0.000466278 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007655552 RMS 0.002387847 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= -0.0004953614 Current lowest Hessian eigenvalue = 0.0000116957 Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001071 at pt 45 Maximum DWI gradient std dev = 0.005754198 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 1.95239 # 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 0.689848 2.394784 0.720610 2 6 0 -0.181836 1.609244 1.402802 3 6 0 -0.181836 1.609244 -1.402802 4 6 0 0.689848 2.394784 -0.720610 5 1 0 1.514669 2.876286 1.241352 6 1 0 1.514669 2.876286 -1.241352 7 6 0 -1.465462 1.115756 0.780089 8 1 0 -1.743383 0.137184 1.182708 9 1 0 -2.253128 1.795196 1.134464 10 6 0 -1.465462 1.115756 -0.780089 11 1 0 -1.743383 0.137184 -1.182708 12 1 0 -2.253128 1.795196 -1.134464 13 1 0 -0.076782 1.474092 -2.477128 14 1 0 -0.076782 1.474092 2.477128 15 6 0 1.213057 -0.473203 -0.677113 16 1 0 1.932594 -0.047890 -1.358096 17 6 0 1.213057 -0.473203 0.677113 18 1 0 1.932594 -0.047890 1.358096 19 6 0 0.201848 -1.448714 -1.134367 20 6 0 0.201848 -1.448714 1.134367 21 8 0 -0.091184 -1.804329 -2.243854 22 8 0 -0.091184 -1.804329 2.243854 23 8 0 -0.425143 -1.975375 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357310 0.000000 3 C 2.426064 2.805604 0.000000 4 C 1.441221 2.426064 1.357310 0.000000 5 H 1.087817 2.123580 3.387488 2.182079 0.000000 6 H 2.182079 3.387488 2.123580 1.087817 2.482703 7 C 2.506952 1.509635 2.579969 2.921193 3.491906 8 H 3.351254 2.157274 3.360097 3.826224 4.256879 9 H 3.031812 2.096863 3.280632 3.530143 3.921285 10 C 2.921193 2.579969 1.509635 2.506952 4.008350 11 H 3.826224 3.360097 2.157274 3.351254 4.898331 12 H 3.530143 3.280632 2.096863 3.031812 4.583617 13 H 3.414810 3.883705 1.087878 2.126206 4.280883 14 H 2.126206 1.087878 3.883705 3.414810 2.454793 15 C 3.233067 3.257047 2.609393 2.915645 3.871763 16 H 3.439780 3.852202 2.686802 2.813798 3.934792 17 C 2.915645 2.609393 3.257047 3.233067 3.410045 18 H 2.813798 2.686802 3.852202 3.439780 2.956196 19 C 4.295528 3.991935 3.093603 3.896384 5.106188 20 C 3.896384 3.093603 3.991935 4.295528 4.521124 21 O 5.199097 4.995878 3.516826 4.534625 6.052568 22 O 4.534625 3.516826 4.995878 5.199097 5.048953 23 O 4.567359 3.857013 3.857013 4.567359 5.370516 6 7 8 9 10 6 H 0.000000 7 C 4.008350 0.000000 8 H 4.898331 1.094050 0.000000 9 H 4.583617 1.098926 1.735273 0.000000 10 C 3.491906 1.560178 2.210750 2.178891 0.000000 11 H 4.256879 2.210750 2.365415 2.894500 1.094050 12 H 3.921285 2.178891 2.894500 2.268927 1.098926 13 H 2.454793 3.558975 4.237839 4.228852 2.221887 14 H 4.280883 2.221887 2.498080 2.577273 3.558975 15 C 3.410045 3.438414 3.545707 4.521269 3.116064 16 H 2.956196 4.180035 4.472442 5.208655 3.637987 17 C 3.871763 3.116064 3.060838 4.167641 3.438414 18 H 3.934792 3.637987 3.684809 4.579000 4.180035 19 C 4.521124 3.608541 3.415821 4.658052 3.079276 20 C 5.106188 3.079276 2.510245 4.068152 3.608541 21 O 5.048953 4.422643 4.270897 5.389213 3.543747 22 O 6.052568 3.543747 2.761388 4.342963 4.422643 23 O 5.370516 3.353490 2.756711 4.341168 3.353490 11 12 13 14 15 11 H 0.000000 12 H 1.735273 0.000000 13 H 2.498080 2.577273 0.000000 14 H 4.237839 4.228852 4.954257 0.000000 15 C 3.060838 4.167641 2.948846 3.924905 0.000000 16 H 3.684809 4.579000 2.757944 4.589440 1.078129 17 C 3.545707 4.521269 3.924905 2.948846 1.354227 18 H 4.472442 5.208655 4.589440 2.757944 2.200159 19 C 2.510245 4.068152 3.228534 4.654388 1.477581 20 C 3.415821 4.658052 4.654388 3.228534 2.292515 21 O 2.761388 4.342963 3.286741 5.747689 2.434670 22 O 4.270897 5.389213 5.747689 3.286741 3.464822 23 O 2.756711 4.341168 4.261026 4.261026 2.323511 16 17 18 19 20 16 H 0.000000 17 C 2.200159 0.000000 18 H 2.716191 1.078129 0.000000 19 C 2.237821 2.292515 3.342179 0.000000 20 C 3.342179 1.477581 2.237821 2.268735 0.000000 21 O 2.822291 3.464822 4.489410 1.201371 3.409503 22 O 4.489410 2.434670 2.822291 3.409503 1.201371 23 O 3.334449 2.323511 3.334449 1.399028 1.399028 21 22 23 21 O 0.000000 22 O 4.487709 0.000000 23 O 2.275010 2.275010 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1662067 0.8267292 0.6465513 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.7459146999 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000204 0.000123 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000055 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.689258729 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-02 5.38D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.98D-07 9.18D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.31D-10 2.95D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.74D-13 6.66D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152999 0.000013213 0.000661846 2 6 -0.004523811 0.007424889 0.001689948 3 6 -0.004523811 0.007424889 -0.001689948 4 6 -0.000152999 0.000013213 -0.000661846 5 1 0.000084871 -0.000145923 0.000025277 6 1 0.000084871 -0.000145923 -0.000025277 7 6 -0.001452283 0.001621041 0.000053088 8 1 0.000291887 0.000030649 -0.000030702 9 1 -0.000437391 -0.000294979 -0.000014785 10 6 -0.001452283 0.001621041 -0.000053088 11 1 0.000291887 0.000030649 0.000030702 12 1 -0.000437391 -0.000294979 0.000014785 13 1 -0.000531542 0.000844513 -0.000176422 14 1 -0.000531542 0.000844513 0.000176422 15 6 0.006430789 -0.007424741 0.000460723 16 1 0.000139190 -0.000199654 0.000005498 17 6 0.006430789 -0.007424741 -0.000460723 18 1 0.000139190 -0.000199654 -0.000005498 19 6 0.001309340 -0.002230945 0.000133369 20 6 0.001309340 -0.002230945 -0.000133369 21 8 -0.000909792 0.000616011 -0.000097712 22 8 -0.000909792 0.000616011 0.000097712 23 8 -0.000496517 -0.000508147 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007424889 RMS 0.002346780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000791 at pt 45 Maximum DWI gradient std dev = 0.005004846 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 2.23130 # 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 0.689500 2.394836 0.721987 2 6 0 -0.191288 1.624760 1.406185 3 6 0 -0.191288 1.624760 -1.406185 4 6 0 0.689500 2.394836 -0.721987 5 1 0 1.516638 2.873061 1.242069 6 1 0 1.516638 2.873061 -1.242069 7 6 0 -1.468575 1.119322 0.780118 8 1 0 -1.736489 0.137547 1.182058 9 1 0 -2.264744 1.788859 1.134593 10 6 0 -1.468575 1.119322 -0.780118 11 1 0 -1.736489 0.137547 -1.182058 12 1 0 -2.264744 1.788859 -1.134593 13 1 0 -0.090230 1.495452 -2.481703 14 1 0 -0.090230 1.495452 2.481703 15 6 0 1.226476 -0.488858 -0.675910 16 1 0 1.937532 -0.052815 -1.359024 17 6 0 1.226476 -0.488858 0.675910 18 1 0 1.937532 -0.052815 1.359024 19 6 0 0.204719 -1.453471 -1.134070 20 6 0 0.204719 -1.453471 1.134070 21 8 0 -0.092675 -1.803396 -2.244054 22 8 0 -0.092675 -1.803396 2.244054 23 8 0 -0.425807 -1.976236 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355334 0.000000 3 C 2.428564 2.812370 0.000000 4 C 1.443975 2.428564 1.355334 0.000000 5 H 1.087815 2.121839 3.389471 2.184119 0.000000 6 H 2.184119 3.389471 2.121839 1.087815 2.484138 7 C 2.507509 1.509600 2.582025 2.922421 3.492921 8 H 3.345510 2.156312 3.361317 3.821801 4.250820 9 H 3.043847 2.097596 3.283550 3.541420 3.935212 10 C 2.922421 2.582025 1.509600 2.507509 4.009531 11 H 3.821801 3.361317 2.156312 3.345510 4.893083 12 H 3.541420 3.283550 2.097596 3.043847 4.595962 13 H 3.417675 3.891350 1.087967 2.124493 4.283259 14 H 2.124493 1.087967 3.891350 3.417675 2.452860 15 C 3.249332 3.288245 2.647780 2.933626 3.881409 16 H 3.446621 3.872017 2.710785 2.820354 3.937460 17 C 2.933626 2.647780 3.288245 3.249332 3.421583 18 H 2.820354 2.710785 3.872017 3.446621 2.958307 19 C 4.299934 4.010638 3.115505 3.900550 5.107450 20 C 3.900550 3.115505 4.010638 4.299934 4.522353 21 O 5.199457 5.008615 3.530439 4.533612 6.050801 22 O 4.533612 3.530439 5.008615 5.199457 5.046099 23 O 4.568528 3.872922 3.872922 4.568528 5.369498 6 7 8 9 10 6 H 0.000000 7 C 4.009531 0.000000 8 H 4.893083 1.094173 0.000000 9 H 4.595962 1.099008 1.734398 0.000000 10 C 3.492921 1.560236 2.210383 2.179056 0.000000 11 H 4.250820 2.210383 2.364116 2.893572 1.094173 12 H 3.935212 2.179056 2.893572 2.269186 1.099008 13 H 2.452860 3.561009 4.239955 4.229916 2.221868 14 H 4.283259 2.221868 2.498630 2.574743 3.561009 15 C 3.421583 3.459705 3.552969 4.544726 3.140127 16 H 2.958307 4.189439 4.471215 5.221974 3.648370 17 C 3.881409 3.140127 3.070461 4.193686 3.459705 18 H 3.937460 3.648370 3.683203 4.593610 4.189439 19 C 4.522353 3.617082 3.415270 4.664523 3.089410 20 C 5.107450 3.089410 2.510364 4.075653 3.617082 21 O 5.046099 4.425041 4.267039 5.388639 3.546616 22 O 6.050801 3.546616 2.756305 4.342013 4.425041 23 O 5.369498 3.358337 2.753766 4.341075 3.358337 11 12 13 14 15 11 H 0.000000 12 H 1.734398 0.000000 13 H 2.498630 2.574743 0.000000 14 H 4.239955 4.229916 4.963405 0.000000 15 C 3.070461 4.193686 2.988660 3.954961 0.000000 16 H 3.683203 4.593610 2.787357 4.610871 1.078137 17 C 3.552969 4.544726 3.954961 2.988660 1.351820 18 H 4.471215 5.221974 4.610871 2.787357 2.199248 19 C 2.510364 4.075653 3.255650 4.675142 1.477963 20 C 3.415270 4.664523 4.675142 3.255650 2.291395 21 O 2.756305 4.342013 3.307398 5.763261 2.434593 22 O 4.267039 5.388639 5.763261 3.307398 3.463287 23 O 2.753766 4.341075 4.280663 4.280663 2.323614 16 17 18 19 20 16 H 0.000000 17 C 2.199248 0.000000 18 H 2.718049 1.078137 0.000000 19 C 2.239438 2.291395 3.343650 0.000000 20 C 3.343650 1.477963 2.239438 2.268140 0.000000 21 O 2.823039 3.463287 4.490929 1.201231 3.409195 22 O 4.490929 2.434593 2.823039 3.409195 1.201231 23 O 3.336445 2.323614 3.336445 1.398914 1.398914 21 22 23 21 O 0.000000 22 O 4.488108 0.000000 23 O 2.275220 2.275220 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1622820 0.8222589 0.6445195 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 804.5346046744 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000212 0.000146 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000054 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.690869387 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.91D-02 5.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-04 2.20D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.96D-07 9.08D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.27D-10 2.90D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-13 7.44D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.89D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163182 0.000048327 0.000567056 2 6 -0.004349298 0.007083912 0.001495268 3 6 -0.004349298 0.007083912 -0.001495268 4 6 -0.000163182 0.000048327 -0.000567056 5 1 0.000061445 -0.000108894 0.000026761 6 1 0.000061445 -0.000108894 -0.000026761 7 6 -0.001537457 0.001768192 0.000042880 8 1 0.000273264 0.000050279 -0.000034493 9 1 -0.000420748 -0.000267927 -0.000007278 10 6 -0.001537457 0.001768192 -0.000042880 11 1 0.000273264 0.000050279 0.000034493 12 1 -0.000420748 -0.000267927 0.000007278 13 1 -0.000538236 0.000852454 -0.000158829 14 1 -0.000538236 0.000852454 0.000158829 15 6 0.006207772 -0.007217383 0.000370690 16 1 0.000186255 -0.000248383 0.000005046 17 6 0.006207772 -0.007217383 -0.000370690 18 1 0.000186255 -0.000248383 -0.000005046 19 6 0.001376749 -0.002268759 0.000104332 20 6 0.001376749 -0.002268759 -0.000104332 21 8 -0.000933586 0.000584332 -0.000090589 22 8 -0.000933585 0.000584332 0.000090589 23 8 -0.000325955 -0.000552298 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007217383 RMS 0.002270818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000568 at pt 33 Maximum DWI gradient std dev = 0.004459845 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 2.51022 # 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 0.689120 2.394980 0.723196 2 6 0 -0.200659 1.640005 1.409253 3 6 0 -0.200659 1.640005 -1.409253 4 6 0 0.689120 2.394980 -0.723196 5 1 0 1.518048 2.870597 1.242814 6 1 0 1.518048 2.870597 -1.242814 7 6 0 -1.471962 1.123327 0.780127 8 1 0 -1.729892 0.138430 1.181315 9 1 0 -2.276269 1.783030 1.134892 10 6 0 -1.471962 1.123327 -0.780127 11 1 0 -1.729892 0.138430 -1.181315 12 1 0 -2.276269 1.783030 -1.134892 13 1 0 -0.104188 1.517556 -2.486076 14 1 0 -0.104188 1.517556 2.486076 15 6 0 1.239844 -0.504539 -0.674900 16 1 0 1.943538 -0.059239 -1.359744 17 6 0 1.239844 -0.504539 0.674900 18 1 0 1.943538 -0.059239 1.359744 19 6 0 0.207805 -1.458444 -1.133820 20 6 0 0.207805 -1.458444 1.133820 21 8 0 -0.094239 -1.802487 -2.244244 22 8 0 -0.094239 -1.802487 2.244244 23 8 0 -0.426210 -1.977204 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353651 0.000000 3 C 2.430851 2.818507 0.000000 4 C 1.446391 2.430851 1.353651 0.000000 5 H 1.087813 2.120381 3.391427 2.185985 0.000000 6 H 2.185985 3.391427 2.120381 1.087813 2.485629 7 C 2.508110 1.509624 2.583902 2.923586 3.493879 8 H 3.339687 2.155281 3.362191 3.817172 4.244718 9 H 3.055734 2.098544 3.286531 3.552535 3.948581 10 C 2.923586 2.583902 1.509624 2.508110 4.010661 11 H 3.817172 3.362191 2.155281 3.339687 4.887766 12 H 3.552535 3.286531 2.098544 3.055734 4.607942 13 H 3.420327 3.898448 1.088048 2.122960 4.285673 14 H 2.122960 1.088048 3.898448 3.420327 2.451136 15 C 3.265758 3.319309 2.685776 2.951752 3.891859 16 H 3.454764 3.892603 2.736322 2.828771 3.941863 17 C 2.951752 2.685776 3.319309 3.265758 3.433870 18 H 2.828771 2.736322 3.892603 3.454764 2.962878 19 C 4.304538 4.029200 3.137370 3.905017 5.109376 20 C 3.905017 3.137370 4.029200 4.304538 4.524291 21 O 5.199816 5.020968 3.543908 4.532766 6.049525 22 O 4.532766 3.543908 5.020968 5.199816 5.043812 23 O 4.569789 3.888581 3.888581 4.569789 5.368976 6 7 8 9 10 6 H 0.000000 7 C 4.010661 0.000000 8 H 4.887766 1.094305 0.000000 9 H 4.607942 1.099079 1.733606 0.000000 10 C 3.493879 1.560254 2.209934 2.179315 0.000000 11 H 4.244718 2.209934 2.362631 2.892758 1.094305 12 H 3.948581 2.179315 2.892758 2.269784 1.099079 13 H 2.451136 3.562907 4.242012 4.230818 2.221820 14 H 4.285673 2.221820 2.499461 2.571791 3.562907 15 C 3.433870 3.481514 3.560656 4.568519 3.164634 16 H 2.962878 4.200375 4.471034 5.236786 3.660609 17 C 3.891859 3.164634 3.080454 4.219906 3.481514 18 H 3.941863 3.660609 3.683069 4.609911 4.200375 19 C 4.524291 3.626341 3.415337 4.671705 3.100364 20 C 5.109376 3.100364 2.511360 4.083843 3.626341 21 O 5.043812 4.427791 4.263447 5.388483 3.549951 22 O 6.049525 3.549951 2.751788 4.341411 4.427791 23 O 5.368976 3.363850 2.751545 4.341665 3.363850 11 12 13 14 15 11 H 0.000000 12 H 1.733606 0.000000 13 H 2.499461 2.571791 0.000000 14 H 4.242012 4.230818 4.972153 0.000000 15 C 3.080454 4.219906 3.029133 3.985857 0.000000 16 H 3.683069 4.609911 2.819235 4.633551 1.078188 17 C 3.560656 4.568519 3.985857 3.029133 1.349800 18 H 4.471034 5.236786 4.633551 2.819235 2.198466 19 C 2.511360 4.083843 3.283674 4.696548 1.478394 20 C 3.415337 4.671705 4.696548 3.283674 2.290526 21 O 2.751788 4.341411 3.328854 5.779162 2.434602 22 O 4.263447 5.388483 5.779162 3.328854 3.462058 23 O 2.751545 4.341665 4.300886 4.300886 2.323783 16 17 18 19 20 16 H 0.000000 17 C 2.198466 0.000000 18 H 2.719488 1.078188 0.000000 19 C 2.240890 2.290526 3.344908 0.000000 20 C 3.344908 1.478394 2.240890 2.267640 0.000000 21 O 2.823790 3.462058 4.492236 1.201098 3.408946 22 O 4.492236 2.434602 2.823790 3.408946 1.201098 23 O 3.338143 2.323783 3.338143 1.398798 1.398798 21 22 23 21 O 0.000000 22 O 4.488488 0.000000 23 O 2.275382 2.275382 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1583864 0.8176799 0.6424389 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.3057906072 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000216 0.000166 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000051 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.692422288 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-02 5.67D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.95D-07 8.95D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.21D-10 2.84D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.85D-13 7.93D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000183507 0.000082376 0.000480730 2 6 -0.004123074 0.006671308 0.001295362 3 6 -0.004123074 0.006671308 -0.001295362 4 6 -0.000183507 0.000082376 -0.000480730 5 1 0.000041065 -0.000077368 0.000026581 6 1 0.000041065 -0.000077368 -0.000026581 7 6 -0.001596499 0.001891008 0.000034077 8 1 0.000249830 0.000069436 -0.000037324 9 1 -0.000397921 -0.000235013 -0.000000942 10 6 -0.001596499 0.001891008 -0.000034077 11 1 0.000249831 0.000069436 0.000037324 12 1 -0.000397921 -0.000235013 0.000000942 13 1 -0.000531783 0.000840182 -0.000137703 14 1 -0.000531783 0.000840182 0.000137703 15 6 0.005914166 -0.006934935 0.000295395 16 1 0.000224252 -0.000288551 0.000004866 17 6 0.005914166 -0.006934935 -0.000295395 18 1 0.000224252 -0.000288551 -0.000004866 19 6 0.001410026 -0.002262801 0.000077552 20 6 0.001410026 -0.002262801 -0.000077552 21 8 -0.000930036 0.000543403 -0.000077380 22 8 -0.000930036 0.000543403 0.000077380 23 8 -0.000153038 -0.000598092 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006934935 RMS 0.002171238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 33 Maximum DWI gradient std dev = 0.004089124 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 2.78915 # 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 0.688680 2.395218 0.724257 2 6 0 -0.209934 1.654971 1.412012 3 6 0 -0.209934 1.654971 -1.412012 4 6 0 0.688680 2.395218 -0.724257 5 1 0 1.518976 2.868781 1.243563 6 1 0 1.518976 2.868781 -1.243563 7 6 0 -1.475624 1.127793 0.780120 8 1 0 -1.723663 0.139871 1.180483 9 1 0 -2.287655 1.777815 1.135345 10 6 0 -1.475624 1.127793 -0.780120 11 1 0 -1.723663 0.139871 -1.180483 12 1 0 -2.287655 1.777815 -1.135345 13 1 0 -0.118500 1.540167 -2.490189 14 1 0 -0.118500 1.540167 2.490189 15 6 0 1.253148 -0.520256 -0.674048 16 1 0 1.950559 -0.067084 -1.360286 17 6 0 1.253148 -0.520256 0.674048 18 1 0 1.950559 -0.067084 1.360286 19 6 0 0.211082 -1.463609 -1.133613 20 6 0 0.211082 -1.463609 1.133613 21 8 0 -0.095851 -1.801609 -2.244418 22 8 0 -0.095851 -1.801609 2.244418 23 8 0 -0.426341 -1.978299 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352213 0.000000 3 C 2.432924 2.824024 0.000000 4 C 1.448515 2.432924 1.352213 0.000000 5 H 1.087810 2.119160 3.393309 2.187686 0.000000 6 H 2.187686 3.393309 2.119160 1.087810 2.487126 7 C 2.508724 1.509693 2.585600 2.924675 3.494774 8 H 3.333786 2.154184 3.362727 3.812352 4.238589 9 H 3.067368 2.099657 3.289535 3.563408 3.961358 10 C 2.924675 2.585600 1.509693 2.508724 4.011727 11 H 3.812352 3.362727 2.154184 3.333786 4.882382 12 H 3.563408 3.289535 2.099657 3.067368 4.619507 13 H 3.422764 3.904960 1.088120 2.121595 4.288058 14 H 2.121595 1.088120 3.904960 3.422764 2.449616 15 C 3.282358 3.350204 2.723382 2.970040 3.903007 16 H 3.464187 3.913929 2.763309 2.838979 3.947860 17 C 2.970040 2.723382 3.350204 3.282358 3.446822 18 H 2.838979 2.763309 3.913929 3.464187 2.969712 19 C 4.309330 4.047592 3.159161 3.909759 5.111864 20 C 3.909759 3.159161 4.047592 4.309330 4.526839 21 O 5.200181 5.032935 3.557226 4.532079 6.048654 22 O 4.532079 3.557226 5.032935 5.200181 5.042015 23 O 4.571157 3.904006 3.904006 4.571157 5.368882 6 7 8 9 10 6 H 0.000000 7 C 4.011727 0.000000 8 H 4.882382 1.094443 0.000000 9 H 4.619507 1.099139 1.732912 0.000000 10 C 3.494774 1.560240 2.209407 2.179662 0.000000 11 H 4.238589 2.209407 2.360967 2.892059 1.094443 12 H 3.961358 2.179662 2.892059 2.270689 1.099139 13 H 2.449616 3.564654 4.243962 4.231573 2.221750 14 H 4.288058 2.221750 2.500542 2.568524 3.564654 15 C 3.446822 3.503835 3.568818 4.592637 3.189594 16 H 2.969712 4.212813 4.471940 5.253026 3.674650 17 C 3.903007 3.189594 3.090898 4.246317 3.503835 18 H 3.947860 3.674650 3.684436 4.627819 4.212813 19 C 4.526839 3.636305 3.416054 4.679602 3.112121 20 C 5.111864 3.112121 2.513281 4.092739 3.636305 21 O 5.042015 4.430914 4.260172 5.388792 3.553778 22 O 6.048654 3.553778 2.747922 4.341235 4.430914 23 O 5.368882 3.370073 2.750134 4.343028 3.370073 11 12 13 14 15 11 H 0.000000 12 H 1.732912 0.000000 13 H 2.500542 2.568524 0.000000 14 H 4.243962 4.231573 4.980378 0.000000 15 C 3.090898 4.246317 3.070037 4.017357 0.000000 16 H 3.684436 4.627819 2.853233 4.657298 1.078272 17 C 3.568818 4.592637 4.017357 3.070037 1.348096 18 H 4.471940 5.253026 4.657298 2.853233 2.197786 19 C 2.513281 4.092739 3.312339 4.718393 1.478856 20 C 3.416054 4.679602 4.718393 3.312339 2.289859 21 O 2.747922 4.341235 3.350878 5.795212 2.434692 22 O 4.260172 5.388792 5.795212 3.350878 3.461085 23 O 2.750134 4.343028 4.321506 4.321506 2.323986 16 17 18 19 20 16 H 0.000000 17 C 2.197786 0.000000 18 H 2.720573 1.078272 0.000000 19 C 2.242196 2.289859 3.345983 0.000000 20 C 3.345983 1.478856 2.242196 2.267226 0.000000 21 O 2.824546 3.461085 4.493358 1.200974 3.408745 22 O 4.493358 2.434692 2.824546 3.408745 1.200974 23 O 3.339577 2.323986 3.339577 1.398675 1.398675 21 22 23 21 O 0.000000 22 O 4.488836 0.000000 23 O 2.275490 2.275490 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1545353 0.8130001 0.6403115 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.0635593934 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.18D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000218 0.000184 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000047 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.693902752 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.02D-02 5.81D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-04 2.28D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.93D-07 8.82D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.15D-10 2.78D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-13 8.08D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000210962 0.000115236 0.000404834 2 6 -0.003860983 0.006212355 0.001101817 3 6 -0.003860983 0.006212355 -0.001101817 4 6 -0.000210962 0.000115236 -0.000404834 5 1 0.000024372 -0.000052103 0.000025120 6 1 0.000024372 -0.000052103 -0.000025120 7 6 -0.001632387 0.001989063 0.000027601 8 1 0.000222775 0.000087206 -0.000039301 9 1 -0.000371308 -0.000198641 0.000004332 10 6 -0.001632387 0.001989063 -0.000027601 11 1 0.000222775 0.000087206 0.000039301 12 1 -0.000371308 -0.000198641 -0.000004332 13 1 -0.000513897 0.000810244 -0.000114980 14 1 -0.000513897 0.000810244 0.000114980 15 6 0.005572662 -0.006598935 0.000233633 16 1 0.000252920 -0.000319456 0.000004677 17 6 0.005572662 -0.006598935 -0.000233633 18 1 0.000252920 -0.000319456 -0.000004677 19 6 0.001412986 -0.002220432 0.000054178 20 6 0.001412986 -0.002220432 -0.000054178 21 8 -0.000901641 0.000497221 -0.000059977 22 8 -0.000901641 0.000497221 0.000059977 23 8 0.000010928 -0.000643517 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006598935 RMS 0.002055419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000310 at pt 33 Maximum DWI gradient std dev = 0.003863401 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.06807 # 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 0.688152 2.395558 0.725193 2 6 0 -0.219097 1.669650 1.414471 3 6 0 -0.219097 1.669650 -1.414471 4 6 0 0.688152 2.395558 -0.725193 5 1 0 1.519499 2.867495 1.244294 6 1 0 1.519499 2.867495 -1.244294 7 6 0 -1.479567 1.132743 0.780101 8 1 0 -1.717883 0.141908 1.179564 9 1 0 -2.298872 1.773317 1.135938 10 6 0 -1.479567 1.132743 -0.780101 11 1 0 -1.717883 0.141908 -1.179564 12 1 0 -2.298872 1.773317 -1.135938 13 1 0 -0.133005 1.563037 -2.493993 14 1 0 -0.133005 1.563037 2.493993 15 6 0 1.266379 -0.536021 -0.673327 16 1 0 1.958537 -0.076274 -1.360681 17 6 0 1.266379 -0.536021 0.673327 18 1 0 1.958537 -0.076274 1.360681 19 6 0 0.214527 -1.468941 -1.133443 20 6 0 0.214527 -1.468941 1.133443 21 8 0 -0.097486 -1.800766 -2.244569 22 8 0 -0.097486 -1.800766 2.244569 23 8 0 -0.426192 -1.979541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350980 0.000000 3 C 2.434790 2.828943 0.000000 4 C 1.450385 2.434790 1.350980 0.000000 5 H 1.087809 2.118138 3.395081 2.189232 0.000000 6 H 2.189232 3.395081 2.118138 1.087809 2.488587 7 C 2.509327 1.509795 2.587123 2.925682 3.495602 8 H 3.327821 2.153029 3.362941 3.807366 4.232452 9 H 3.078669 2.100902 3.292536 3.573975 3.973527 10 C 2.925682 2.587123 1.509795 2.509327 4.012722 11 H 3.807366 3.362941 2.153029 3.327821 4.876940 12 H 3.573975 3.292536 2.100902 3.078669 4.630624 13 H 3.424989 3.910866 1.088185 2.120388 4.290358 14 H 2.120388 1.088185 3.910866 3.424989 2.448291 15 C 3.299145 3.380906 2.760601 2.988510 3.914749 16 H 3.474867 3.935964 2.791636 2.850908 3.955303 17 C 2.988510 2.760601 3.380906 3.299145 3.460346 18 H 2.850908 2.791636 3.935964 3.474867 2.978603 19 C 4.314302 4.065790 3.180843 3.914760 5.114808 20 C 3.914760 3.180843 4.065790 4.314302 4.529892 21 O 5.200562 5.044517 3.570383 4.531541 6.048095 22 O 4.531541 3.570383 5.044517 5.200562 5.040620 23 O 4.572653 3.919211 3.919211 4.572653 5.369147 6 7 8 9 10 6 H 0.000000 7 C 4.012722 0.000000 8 H 4.876940 1.094586 0.000000 9 H 4.630624 1.099188 1.732324 0.000000 10 C 3.495602 1.560203 2.208808 2.180092 0.000000 11 H 4.232452 2.208808 2.359127 2.891468 1.094586 12 H 3.973527 2.180092 2.891468 2.271875 1.099188 13 H 2.448291 3.566241 4.245758 4.232209 2.221668 14 H 4.290358 2.221668 2.501833 2.565056 3.566241 15 C 3.460346 3.526676 3.577514 4.617087 3.215026 16 H 2.978603 4.226728 4.473982 5.270638 3.690441 17 C 3.914749 3.215026 3.101884 4.272945 3.526676 18 H 3.955303 3.690441 3.687340 4.647260 4.226728 19 C 4.529892 3.646967 3.417461 4.688230 3.124670 20 C 5.114808 3.124670 2.516182 4.102367 3.646967 21 O 5.040620 4.434439 4.257270 5.389618 3.558129 22 O 6.048095 3.558129 2.744796 4.341569 4.434439 23 O 5.369147 3.377050 2.749615 4.345253 3.377050 11 12 13 14 15 11 H 0.000000 12 H 1.732324 0.000000 13 H 2.501833 2.565056 0.000000 14 H 4.245758 4.232209 4.987987 0.000000 15 C 3.101884 4.272945 3.111133 4.049227 0.000000 16 H 3.687340 4.647260 2.888994 4.681923 1.078382 17 C 3.577514 4.617087 4.049227 3.111133 1.346653 18 H 4.473982 5.270638 4.681923 2.888994 2.197189 19 C 2.516182 4.102367 3.341372 4.740460 1.479337 20 C 3.417461 4.688230 4.740460 3.341372 2.289355 21 O 2.744796 4.341569 3.373224 5.811230 2.434853 22 O 4.257270 5.389618 5.811230 3.373224 3.460321 23 O 2.749615 4.345253 4.342329 4.342329 2.324202 16 17 18 19 20 16 H 0.000000 17 C 2.197189 0.000000 18 H 2.721363 1.078382 0.000000 19 C 2.243375 2.289355 3.346902 0.000000 20 C 3.346902 1.479337 2.243375 2.266885 0.000000 21 O 2.825307 3.460321 4.494322 1.200859 3.408581 22 O 4.494322 2.434853 2.825307 3.408581 1.200859 23 O 3.340781 2.324202 3.340781 1.398544 1.398544 21 22 23 21 O 0.000000 22 O 4.489138 0.000000 23 O 2.275544 2.275544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1507385 0.8082258 0.6381382 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.8107475173 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000218 0.000199 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000041 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.695300348 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-02 5.93D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.92D-07 8.69D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-10 2.73D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-13 7.89D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242315 0.000145808 0.000339008 2 6 -0.003577066 0.005726610 0.000920989 3 6 -0.003577066 0.005726610 -0.000920989 4 6 -0.000242315 0.000145808 -0.000339008 5 1 0.000011414 -0.000033161 0.000022755 6 1 0.000011414 -0.000033161 -0.000022755 7 6 -0.001646964 0.002061914 0.000023384 8 1 0.000192594 0.000103131 -0.000040286 9 1 -0.000342463 -0.000160375 0.000008536 10 6 -0.001646964 0.002061914 -0.000023384 11 1 0.000192594 0.000103131 0.000040286 12 1 -0.000342463 -0.000160375 -0.000008536 13 1 -0.000486210 0.000765135 -0.000092186 14 1 -0.000486210 0.000765135 0.000092186 15 6 0.005200674 -0.006225380 0.000182295 16 1 0.000272854 -0.000341248 0.000004284 17 6 0.005200674 -0.006225380 -0.000182295 18 1 0.000272854 -0.000341248 -0.000004284 19 6 0.001390015 -0.002148280 0.000034350 20 6 0.001390015 -0.002148280 -0.000034350 21 8 -0.000851548 0.000448735 -0.000040449 22 8 -0.000851548 0.000448735 0.000040449 23 8 0.000158030 -0.000685778 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006225380 RMS 0.001928973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000225 at pt 33 Maximum DWI gradient std dev = 0.003744022 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.34699 # 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 0.687513 2.396004 0.726018 2 6 0 -0.228136 1.684032 1.416646 3 6 0 -0.228136 1.684032 -1.416646 4 6 0 0.687513 2.396004 -0.726018 5 1 0 1.519692 2.866615 1.244988 6 1 0 1.519692 2.866615 -1.244988 7 6 0 -1.483800 1.138198 0.780077 8 1 0 -1.712653 0.144581 1.178565 9 1 0 -2.309891 1.769645 1.136651 10 6 0 -1.483800 1.138198 -0.780077 11 1 0 -1.712653 0.144581 -1.178565 12 1 0 -2.309891 1.769645 -1.136651 13 1 0 -0.147537 1.585898 -2.497450 14 1 0 -0.147537 1.585898 2.497450 15 6 0 1.279533 -0.551846 -0.672713 16 1 0 1.967417 -0.086739 -1.360957 17 6 0 1.279533 -0.551846 0.672713 18 1 0 1.967417 -0.086739 1.360957 19 6 0 0.218120 -1.474422 -1.133303 20 6 0 0.218120 -1.474422 1.133303 21 8 0 -0.099118 -1.799959 -2.244694 22 8 0 -0.099118 -1.799959 2.244694 23 8 0 -0.425767 -1.980946 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349920 0.000000 3 C 2.436458 2.833292 0.000000 4 C 1.452036 2.436458 1.349920 0.000000 5 H 1.087808 2.117280 3.396719 2.190630 0.000000 6 H 2.190630 3.396719 2.117280 1.087808 2.489975 7 C 2.509900 1.509916 2.588478 2.926602 3.496360 8 H 3.321822 2.151832 3.362859 3.802254 4.226338 9 H 3.089559 2.102244 3.295506 3.584173 3.985071 10 C 2.926602 2.588478 1.509916 2.509900 4.013636 11 H 3.802254 3.362859 2.151832 3.321822 4.871461 12 H 3.584173 3.295506 2.102244 3.089559 4.641256 13 H 3.427000 3.916156 1.088239 2.119328 4.292520 14 H 2.119328 1.088239 3.916156 3.427000 2.447152 15 C 3.316136 3.411398 2.797437 3.007182 3.926974 16 H 3.486779 3.958682 2.821203 2.864492 3.964051 17 C 3.007182 2.797437 3.411398 3.316136 3.474341 18 H 2.864492 2.821203 3.958682 3.486779 2.989349 19 C 4.319445 4.083775 3.202383 3.920001 5.118101 20 C 3.920001 3.202383 4.083775 4.319445 4.533339 21 O 5.200964 5.055714 3.583365 4.531144 6.047755 22 O 4.531144 3.583365 5.055714 5.200964 5.039531 23 O 4.574295 3.934209 3.934209 4.574295 5.369697 6 7 8 9 10 6 H 0.000000 7 C 4.013636 0.000000 8 H 4.871461 1.094734 0.000000 9 H 4.641256 1.099225 1.731844 0.000000 10 C 3.496360 1.560154 2.208150 2.180596 0.000000 11 H 4.226338 2.208150 2.357130 2.890978 1.094734 12 H 3.985071 2.180596 2.890978 2.273303 1.099225 13 H 2.447152 3.567663 4.247361 4.232757 2.221577 14 H 4.292520 2.221577 2.503286 2.561506 3.567663 15 C 3.474341 3.550051 3.586840 4.641884 3.240955 16 H 2.989349 4.242098 4.477231 5.289572 3.707937 17 C 3.926974 3.240955 3.113531 4.299828 3.550051 18 H 3.964051 3.707937 3.691841 4.668173 4.242098 19 C 4.533339 3.658325 3.419618 4.697606 3.138006 20 C 5.118101 3.138006 2.520139 4.112763 3.658325 21 O 5.039531 4.438396 4.254813 5.391019 3.563035 22 O 6.047755 3.563035 2.742510 4.342505 4.438396 23 O 5.369697 3.384821 2.750082 4.348428 3.384821 11 12 13 14 15 11 H 0.000000 12 H 1.731844 0.000000 13 H 2.503286 2.561506 0.000000 14 H 4.247361 4.232757 4.994901 0.000000 15 C 3.113531 4.299828 3.152165 4.081227 0.000000 16 H 3.691841 4.668173 2.926152 4.707234 1.078512 17 C 3.586840 4.641884 4.081227 3.152165 1.345427 18 H 4.477231 5.289572 4.707234 2.926152 2.196662 19 C 2.520139 4.112763 3.370484 4.762524 1.479827 20 C 3.419618 4.697606 4.762524 3.370484 2.288983 21 O 2.742510 4.342505 3.395624 5.827032 2.435074 22 O 4.254813 5.391019 5.827032 3.395624 3.459730 23 O 2.750082 4.348428 4.363146 4.363146 2.324418 16 17 18 19 20 16 H 0.000000 17 C 2.196662 0.000000 18 H 2.721913 1.078512 0.000000 19 C 2.244445 2.288983 3.347692 0.000000 20 C 3.347692 1.479827 2.244445 2.266607 0.000000 21 O 2.826072 3.459730 4.495154 1.200751 3.408443 22 O 4.495154 2.435074 2.826072 3.408443 1.200751 23 O 3.341789 2.324418 3.341789 1.398404 1.398404 21 22 23 21 O 0.000000 22 O 4.489388 0.000000 23 O 2.275545 2.275545 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1470021 0.8033634 0.6359196 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.5494569015 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000216 0.000211 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000034 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.696608443 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D-02 6.05D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.91D-07 8.58D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.02D-10 2.66D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-13 7.53D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.12D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 -0.000274861 0.000172482 0.000282236 2 6 -0.003285733 0.005233164 0.000756724 3 6 -0.003285733 0.005233164 -0.000756724 4 6 -0.000274861 0.000172482 -0.000282236 5 1 0.000001918 -0.000020246 0.000019850 6 1 0.000001918 -0.000020246 -0.000019850 7 6 -0.001641753 0.002109550 0.000020512 8 1 0.000159948 0.000116965 -0.000039982 9 1 -0.000312649 -0.000121415 0.000011477 10 6 -0.001641753 0.002109550 -0.000020512 11 1 0.000159948 0.000116965 0.000039982 12 1 -0.000312649 -0.000121415 -0.000011477 13 1 -0.000450954 0.000708388 -0.000070755 14 1 -0.000450954 0.000708388 0.000070755 15 6 0.004815251 -0.005830901 0.000139187 16 1 0.000284787 -0.000354604 0.000003739 17 6 0.004815251 -0.005830901 -0.000139187 18 1 0.000284787 -0.000354604 -0.000003739 19 6 0.001346094 -0.002052739 0.000017950 20 6 0.001346094 -0.002052740 -0.000017950 21 8 -0.000783564 0.000399995 -0.000020881 22 8 -0.000783564 0.000399995 0.000020881 23 8 0.000283035 -0.000721279 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005830901 RMS 0.001797446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000134 at pt 34 Maximum DWI gradient std dev = 0.003683694 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.62591 # 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 0.686743 2.396558 0.726747 2 6 0 -0.237047 1.698107 1.418551 3 6 0 -0.237047 1.698107 -1.418551 4 6 0 0.686743 2.396558 -0.726747 5 1 0 1.519628 2.866013 1.245632 6 1 0 1.519628 2.866013 -1.245632 7 6 0 -1.488326 1.144177 0.780050 8 1 0 -1.708093 0.147930 1.177510 9 1 0 -2.320684 1.766912 1.137454 10 6 0 -1.488326 1.144177 -0.780050 11 1 0 -1.708093 0.147930 -1.177510 12 1 0 -2.320684 1.766912 -1.137454 13 1 0 -0.161930 1.608487 -2.500534 14 1 0 -0.161930 1.608487 2.500534 15 6 0 1.292609 -0.567739 -0.672192 16 1 0 1.977139 -0.098406 -1.361138 17 6 0 1.292609 -0.567739 0.672192 18 1 0 1.977139 -0.098406 1.361138 19 6 0 0.221839 -1.480028 -1.133191 20 6 0 0.221839 -1.480028 1.133191 21 8 0 -0.100715 -1.799193 -2.244791 22 8 0 -0.100715 -1.799193 2.244791 23 8 0 -0.425073 -1.982520 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349004 0.000000 3 C 2.437934 2.837101 0.000000 4 C 1.453495 2.437934 1.349004 0.000000 5 H 1.087808 2.116557 3.398202 2.191886 0.000000 6 H 2.191886 3.398202 2.116557 1.087808 2.491263 7 C 2.510423 1.510040 2.589669 2.927426 3.497038 8 H 3.315833 2.150611 3.362522 3.797073 4.220284 9 H 3.099959 2.103638 3.298399 3.593927 3.995962 10 C 2.927426 2.589669 1.510040 2.510423 4.014461 11 H 3.797073 3.362522 2.150611 3.315833 4.865981 12 H 3.593927 3.298399 2.103638 3.099959 4.651356 13 H 3.428797 3.920829 1.088284 2.118400 4.294504 14 H 2.118400 1.088284 3.920829 3.428797 2.446179 15 C 3.333341 3.441673 2.833894 3.026071 3.939573 16 H 3.499890 3.982053 2.851907 2.879656 3.973958 17 C 3.026071 2.833894 3.441673 3.333341 3.488700 18 H 2.879656 2.851907 3.982053 3.499890 3.001739 19 C 4.324745 4.101524 3.223748 3.925461 5.121633 20 C 3.925461 3.223748 4.101524 4.324745 4.537067 21 O 5.201389 5.066534 3.596160 4.530879 6.047537 22 O 4.530879 3.596160 5.066534 5.201389 5.038649 23 O 4.576092 3.949007 3.949007 4.576092 5.370451 6 7 8 9 10 6 H 0.000000 7 C 4.014461 0.000000 8 H 4.865981 1.094888 0.000000 9 H 4.651356 1.099252 1.731466 0.000000 10 C 3.497038 1.560100 2.207452 2.181155 0.000000 11 H 4.220284 2.207452 2.355019 2.890575 1.094888 12 H 3.995962 2.181155 2.890575 2.274908 1.099252 13 H 2.446179 3.568913 4.248747 4.233234 2.221480 14 H 4.294504 2.221480 2.504843 2.557988 3.568913 15 C 3.488700 3.573970 3.596914 4.667044 3.267398 16 H 3.001739 4.258891 4.481780 5.309770 3.727080 17 C 3.939573 3.267398 3.125979 4.327002 3.573970 18 H 3.973958 3.727080 3.698018 4.690493 4.258891 19 C 4.537067 3.670369 3.422605 4.707745 3.152114 20 C 5.121633 3.152114 2.525242 4.123961 3.670369 21 O 5.038649 4.442809 4.252893 5.393046 3.568523 22 O 6.047537 3.568523 2.741176 4.344141 4.442809 23 O 5.370451 3.393409 2.751634 4.352630 3.393409 11 12 13 14 15 11 H 0.000000 12 H 1.731466 0.000000 13 H 2.504843 2.557988 0.000000 14 H 4.248747 4.233234 5.001068 0.000000 15 C 3.125979 4.327002 3.192880 4.113130 0.000000 16 H 3.698018 4.690493 2.964342 4.733034 1.078657 17 C 3.596914 4.667044 4.113130 3.192880 1.344384 18 H 4.481780 5.309770 4.733034 2.964342 2.196198 19 C 2.525242 4.123961 3.399387 4.784366 1.480318 20 C 3.422605 4.707745 4.784366 3.399387 2.288717 21 O 2.741176 4.344141 3.417812 5.842443 2.435344 22 O 4.252893 5.393046 5.842443 3.417812 3.459280 23 O 2.751634 4.352630 4.383749 4.383749 2.324625 16 17 18 19 20 16 H 0.000000 17 C 2.196198 0.000000 18 H 2.722276 1.078657 0.000000 19 C 2.245422 2.288717 3.348378 0.000000 20 C 3.348378 1.480318 2.245422 2.266382 0.000000 21 O 2.826835 3.459280 4.495874 1.200651 3.408323 22 O 4.495874 2.435344 2.826835 3.408323 1.200651 23 O 3.342635 2.324625 3.342635 1.398254 1.398254 21 22 23 21 O 0.000000 22 O 4.489582 0.000000 23 O 2.275501 2.275501 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1433306 0.7984204 0.6336571 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 798.2817013620 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000213 0.000219 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000025 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.697824450 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.17D-02 6.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.90D-07 8.51D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-10 2.58D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.85D-13 7.05D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.11D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306389 0.000194108 0.000233892 2 6 -0.002999293 0.004749730 0.000611968 3 6 -0.002999293 0.004749730 -0.000611968 4 6 -0.000306389 0.000194108 -0.000233892 5 1 -0.000004608 -0.000012649 0.000016755 6 1 -0.000004608 -0.000012649 -0.000016755 7 6 -0.001619682 0.002133174 0.000018145 8 1 0.000126125 0.000128440 -0.000038199 9 1 -0.000283192 -0.000083053 0.000013021 10 6 -0.001619682 0.002133174 -0.000018145 11 1 0.000126125 0.000128440 0.000038199 12 1 -0.000283192 -0.000083053 -0.000013021 13 1 -0.000411266 0.000644987 -0.000052007 14 1 -0.000411266 0.000644987 0.000052007 15 6 0.004432694 -0.005433023 0.000103950 16 1 0.000289487 -0.000360455 0.000003209 17 6 0.004432694 -0.005433023 -0.000103950 18 1 0.000289487 -0.000360455 -0.000003209 19 6 0.001287101 -0.001940860 0.000004650 20 6 0.001287101 -0.001940860 -0.000004650 21 8 -0.000702168 0.000352589 -0.000002921 22 8 -0.000702168 0.000352589 0.000002921 23 8 0.000382382 -0.000745977 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433023 RMS 0.001666232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 34 Maximum DWI gradient std dev = 0.003637261 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.90483 # 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 0.685825 2.397218 0.727391 2 6 0 -0.245825 1.711867 1.420205 3 6 0 -0.245825 1.711867 -1.420205 4 6 0 0.685825 2.397218 -0.727391 5 1 0 1.519367 2.865571 1.246217 6 1 0 1.519367 2.865571 -1.246217 7 6 0 -1.493145 1.150686 0.780023 8 1 0 -1.704327 0.151990 1.176429 9 1 0 -2.331220 1.765226 1.138305 10 6 0 -1.493145 1.150686 -0.780023 11 1 0 -1.704327 0.151990 -1.176429 12 1 0 -2.331220 1.765226 -1.138305 13 1 0 -0.176046 1.630583 -2.503238 14 1 0 -0.176046 1.630583 2.503238 15 6 0 1.305605 -0.583708 -0.671749 16 1 0 1.987627 -0.111185 -1.361247 17 6 0 1.305605 -0.583708 0.671749 18 1 0 1.987627 -0.111185 1.361247 19 6 0 0.225663 -1.485735 -1.133101 20 6 0 0.225663 -1.485735 1.133101 21 8 0 -0.102246 -1.798470 -2.244860 22 8 0 -0.102246 -1.798470 2.244860 23 8 0 -0.424129 -1.984263 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348209 0.000000 3 C 2.439231 2.840409 0.000000 4 C 1.454782 2.439231 1.348209 0.000000 5 H 1.087809 2.115942 3.399521 2.193006 0.000000 6 H 2.193006 3.399521 2.115942 1.087809 2.492434 7 C 2.510880 1.510153 2.590701 2.928148 3.497627 8 H 3.309911 2.149388 3.361986 3.791887 4.214332 9 H 3.109794 2.105038 3.301165 3.603164 4.006173 10 C 2.928148 2.590701 1.510153 2.510880 4.015185 11 H 3.791887 3.361986 2.149388 3.309911 4.860549 12 H 3.603164 3.301165 2.105038 3.109794 4.660872 13 H 3.430381 3.924905 1.088319 2.117589 4.296282 14 H 2.117589 1.088319 3.924905 3.430381 2.445348 15 C 3.350767 3.471724 2.869980 3.045184 3.952443 16 H 3.514141 4.006033 2.883627 2.896299 3.984873 17 C 3.045184 2.869980 3.471724 3.350767 3.503317 18 H 2.896299 2.883627 4.006033 3.514141 3.015556 19 C 4.330185 4.119020 3.244901 3.931115 5.125298 20 C 3.931115 3.244901 4.119020 4.330185 4.540961 21 O 5.201839 5.076985 3.608758 4.530735 6.047356 22 O 4.530735 3.608758 5.076985 5.201839 5.037875 23 O 4.578042 3.963603 3.963603 4.578042 5.371324 6 7 8 9 10 6 H 0.000000 7 C 4.015185 0.000000 8 H 4.860549 1.095048 0.000000 9 H 4.660872 1.099270 1.731178 0.000000 10 C 3.497627 1.560046 2.206739 2.181745 0.000000 11 H 4.214332 2.206739 2.352859 2.890245 1.095048 12 H 4.006173 2.181745 2.890245 2.276609 1.099270 13 H 2.445348 3.569993 4.249921 4.233643 2.221378 14 H 4.296282 2.221378 2.506452 2.554593 3.569993 15 C 3.503317 3.598439 3.607867 4.692577 3.294366 16 H 3.015556 4.277047 4.487715 5.331146 3.747788 17 C 3.952443 3.294366 3.139370 4.354499 3.598439 18 H 3.984873 3.747788 3.705934 4.714134 4.277047 19 C 4.540961 3.683077 3.426504 4.718652 3.166966 20 C 5.125298 3.166966 2.531576 4.135991 3.683077 21 O 5.037875 4.447700 4.251608 5.395744 3.574614 22 O 6.047356 3.574614 2.740894 4.346575 4.447700 23 O 5.371324 3.402812 2.754354 4.357912 3.402812 11 12 13 14 15 11 H 0.000000 12 H 1.731178 0.000000 13 H 2.506452 2.554593 0.000000 14 H 4.249921 4.233643 5.006476 0.000000 15 C 3.139370 4.354499 3.233068 4.144746 0.000000 16 H 3.705934 4.714134 3.003229 4.759147 1.078814 17 C 3.607867 4.692577 4.144746 3.233068 1.343497 18 H 4.487715 5.331146 4.759147 3.003229 2.195792 19 C 2.531576 4.135991 3.427839 4.805805 1.480801 20 C 3.426504 4.718652 4.805805 3.427839 2.288538 21 O 2.740894 4.346575 3.439565 5.857327 2.435646 22 O 4.251608 5.395744 5.857327 3.439565 3.458944 23 O 2.754354 4.357912 4.403959 4.403959 2.324818 16 17 18 19 20 16 H 0.000000 17 C 2.195792 0.000000 18 H 2.722493 1.078814 0.000000 19 C 2.246320 2.288538 3.348981 0.000000 20 C 3.348981 1.480801 2.246320 2.266201 0.000000 21 O 2.827591 3.458944 4.496499 1.200557 3.408217 22 O 4.496499 2.435646 2.827591 3.408217 1.200557 23 O 3.343349 2.324818 3.343349 1.398098 1.398098 21 22 23 21 O 0.000000 22 O 4.489720 0.000000 23 O 2.275417 2.275417 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1397272 0.7934067 0.6313525 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.0095721776 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.59D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000209 0.000225 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000015 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.698949545 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-02 6.27D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-07 8.47D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.91D-10 2.51D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-13 6.53D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-16 2.62D-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 -0.000334896 0.000210251 0.000193631 2 6 -0.002725378 0.004289160 0.000488307 3 6 -0.002725378 0.004289160 -0.000488307 4 6 -0.000334896 0.000210251 -0.000193631 5 1 -0.000008758 -0.000009128 0.000013782 6 1 -0.000008758 -0.000009128 -0.000013782 7 6 -0.001585103 0.002135333 0.000016126 8 1 0.000092763 0.000137326 -0.000035095 9 1 -0.000255258 -0.000046642 0.000013317 10 6 -0.001585103 0.002135333 -0.000016126 11 1 0.000092763 0.000137326 0.000035095 12 1 -0.000255258 -0.000046642 -0.000013317 13 1 -0.000370409 0.000580135 -0.000036806 14 1 -0.000370409 0.000580135 0.000036806 15 6 0.004065341 -0.005045666 0.000076399 16 1 0.000287918 -0.000359998 0.000002840 17 6 0.004065341 -0.005045666 -0.000076399 18 1 0.000287918 -0.000359998 -0.000002840 19 6 0.001218836 -0.001820354 -0.000005452 20 6 0.001218836 -0.001820354 0.000005452 21 8 -0.000612171 0.000307707 0.000012222 22 8 -0.000612171 0.000307707 -0.000012222 23 8 0.000454231 -0.000756246 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005045666 RMS 0.001539462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 16 Maximum DWI gradient std dev = 0.003572672 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 4.18376 # 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 0.684748 2.397979 0.727960 2 6 0 -0.254465 1.725298 1.421631 3 6 0 -0.254465 1.725298 -1.421631 4 6 0 0.684748 2.397979 -0.727960 5 1 0 1.518962 2.865188 1.246739 6 1 0 1.518962 2.865188 -1.246739 7 6 0 -1.498252 1.157722 0.779998 8 1 0 -1.701461 0.156777 1.175359 9 1 0 -2.341478 1.764671 1.139165 10 6 0 -1.498252 1.157722 -0.779998 11 1 0 -1.701461 0.156777 -1.175359 12 1 0 -2.341478 1.764671 -1.139165 13 1 0 -0.189786 1.652032 -2.505578 14 1 0 -0.189786 1.652032 2.505578 15 6 0 1.318519 -0.599759 -0.671370 16 1 0 1.998790 -0.124975 -1.361300 17 6 0 1.318519 -0.599759 0.671370 18 1 0 1.998790 -0.124975 1.361300 19 6 0 0.229575 -1.491520 -1.133029 20 6 0 0.229575 -1.491520 1.133029 21 8 0 -0.103677 -1.797792 -2.244903 22 8 0 -0.103677 -1.797792 2.244903 23 8 0 -0.422964 -1.986157 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347516 0.000000 3 C 2.440361 2.843262 0.000000 4 C 1.455921 2.440361 1.347516 0.000000 5 H 1.087809 2.115414 3.400675 2.194000 0.000000 6 H 2.194000 3.400675 2.115414 1.087809 2.493479 7 C 2.511261 1.510245 2.591586 2.928765 3.498123 8 H 3.304110 2.148186 3.361311 3.786767 4.208527 9 H 3.119008 2.106409 3.303763 3.611825 4.015682 10 C 2.928765 2.591586 1.510245 2.511261 4.015804 11 H 3.786767 3.361311 2.148186 3.304110 4.855221 12 H 3.611825 3.303763 2.106409 3.119008 4.669762 13 H 3.431766 3.928425 1.088344 2.116878 4.297842 14 H 2.116878 1.088344 3.928425 3.431766 2.444635 15 C 3.368417 3.501546 2.905695 3.064524 3.965499 16 H 3.529450 4.030555 2.916215 2.914297 3.996646 17 C 3.064524 2.905695 3.501546 3.368417 3.518108 18 H 2.914297 2.916215 4.030555 3.529450 3.030583 19 C 4.335743 4.136242 3.265808 3.936937 5.129007 20 C 3.936937 3.265808 4.136242 4.335743 4.544926 21 O 5.202310 5.087079 3.621143 4.530698 6.047140 22 O 4.530698 3.621143 5.087079 5.202310 5.037129 23 O 4.580131 3.977980 3.977980 4.580131 5.372241 6 7 8 9 10 6 H 0.000000 7 C 4.015804 0.000000 8 H 4.855221 1.095214 0.000000 9 H 4.669762 1.099281 1.730970 0.000000 10 C 3.498123 1.559996 2.206038 2.182340 0.000000 11 H 4.208527 2.206038 2.350718 2.889977 1.095214 12 H 4.015682 2.182340 2.889977 2.278331 1.099281 13 H 2.444635 3.570915 4.250911 4.233984 2.221272 14 H 4.297842 2.221272 2.508073 2.551382 3.570915 15 C 3.518108 3.623453 3.619812 4.718490 3.321858 16 H 3.030583 4.296483 4.495095 5.353599 3.769950 17 C 3.965499 3.321858 3.153828 4.382345 3.623453 18 H 3.996646 3.769950 3.715617 4.738991 4.296483 19 C 4.544926 3.696422 3.431390 4.730323 3.182530 20 C 5.129007 3.182530 2.539207 4.148871 3.696422 21 O 5.037129 4.453081 4.251052 5.399150 3.581319 22 O 6.047140 3.581319 2.741747 4.349891 4.453081 23 O 5.372241 3.413006 2.758294 4.364299 3.413006 11 12 13 14 15 11 H 0.000000 12 H 1.730970 0.000000 13 H 2.508073 2.551382 0.000000 14 H 4.250911 4.233984 5.011156 0.000000 15 C 3.153828 4.382345 3.272594 4.175949 0.000000 16 H 3.715617 4.738991 3.042531 4.785433 1.078977 17 C 3.619812 4.718490 4.175949 3.272594 1.342741 18 H 4.495095 5.353599 4.785433 3.042531 2.195436 19 C 2.539207 4.148871 3.455673 4.826722 1.481272 20 C 3.431390 4.730323 4.826722 3.455673 2.288426 21 O 2.741747 4.349891 3.460730 5.871607 2.435966 22 O 4.251052 5.399150 5.871607 3.460730 3.458696 23 O 2.758294 4.364299 4.423654 4.423654 2.324994 16 17 18 19 20 16 H 0.000000 17 C 2.195436 0.000000 18 H 2.722600 1.078977 0.000000 19 C 2.247148 2.288426 3.349514 0.000000 20 C 3.349514 1.481272 2.247148 2.266058 0.000000 21 O 2.828328 3.458696 4.497042 1.200468 3.408120 22 O 4.497042 2.435966 2.828328 3.408120 1.200468 23 O 3.343953 2.324994 3.343953 1.397936 1.397936 21 22 23 21 O 0.000000 22 O 4.489806 0.000000 23 O 2.275306 2.275306 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1361935 0.7883336 0.6290082 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.7349964130 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000206 0.000230 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.699987500 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-02 6.37D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-07 8.45D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-10 2.43D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-13 6.87D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.01D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358454 0.000220991 0.000160577 2 6 -0.002466916 0.003857652 0.000385345 3 6 -0.002466916 0.003857652 -0.000385345 4 6 -0.000358454 0.000220991 -0.000160577 5 1 -0.000011218 -0.000008278 0.000011122 6 1 -0.000011218 -0.000008278 -0.000011122 7 6 -0.001542295 0.002119109 0.000014509 8 1 0.000061345 0.000143606 -0.000031191 9 1 -0.000229563 -0.000013202 0.000012778 10 6 -0.001542295 0.002119109 -0.000014508 11 1 0.000061345 0.000143606 0.000031191 12 1 -0.000229563 -0.000013202 -0.000012778 13 1 -0.000330764 0.000517550 -0.000025170 14 1 -0.000330764 0.000517550 0.000025170 15 6 0.003719055 -0.004675945 0.000055706 16 1 0.000281268 -0.000354593 0.000002677 17 6 0.003719055 -0.004675945 -0.000055706 18 1 0.000281268 -0.000354593 -0.000002677 19 6 0.001146350 -0.001697586 -0.000012810 20 6 0.001146350 -0.001697586 0.000012810 21 8 -0.000518125 0.000265847 0.000024223 22 8 -0.000518125 0.000265847 -0.000024223 23 8 0.000498632 -0.000750304 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004675945 RMS 0.001419229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.003481683 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 4.46268 # 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 0.683509 2.398835 0.728464 2 6 0 -0.262956 1.738386 1.422853 3 6 0 -0.262956 1.738386 -1.422853 4 6 0 0.683509 2.398835 -0.728464 5 1 0 1.518449 2.864791 1.247200 6 1 0 1.518449 2.864791 -1.247200 7 6 0 -1.503646 1.165280 0.779977 8 1 0 -1.699579 0.162297 1.174326 9 1 0 -2.351447 1.765314 1.140010 10 6 0 -1.503646 1.165280 -0.779977 11 1 0 -1.699579 0.162297 -1.174326 12 1 0 -2.351447 1.765314 -1.140010 13 1 0 -0.203088 1.672746 -2.507583 14 1 0 -0.203088 1.672746 2.507583 15 6 0 1.331347 -0.615894 -0.671046 16 1 0 2.010531 -0.139674 -1.361313 17 6 0 1.331347 -0.615894 0.671046 18 1 0 2.010531 -0.139674 1.361313 19 6 0 0.233559 -1.497368 -1.132971 20 6 0 0.233559 -1.497368 1.132971 21 8 0 -0.104977 -1.797164 -2.244923 22 8 0 -0.104977 -1.797164 2.244923 23 8 0 -0.421614 -1.988176 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346909 0.000000 3 C 2.441343 2.845707 0.000000 4 C 1.456928 2.441343 1.346909 0.000000 5 H 1.087808 2.114957 3.401672 2.194877 0.000000 6 H 2.194877 3.401672 2.114957 1.087808 2.494399 7 C 2.511565 1.510315 2.592340 2.929283 3.498527 8 H 3.298485 2.147023 3.360548 3.781775 4.202914 9 H 3.127567 2.107729 3.306174 3.619876 4.024479 10 C 2.929283 2.592340 1.510315 2.511565 4.016322 11 H 3.781775 3.360548 2.147023 3.298485 4.850048 12 H 3.619876 3.306174 2.107729 3.127567 4.678003 13 H 3.432966 3.931440 1.088361 2.116252 4.299192 14 H 2.116252 1.088361 3.931440 3.432966 2.444018 15 C 3.386284 3.531126 2.941029 3.084086 3.978673 16 H 3.545728 4.055544 2.949516 2.933516 4.009151 17 C 3.084086 2.941029 3.531126 3.386284 3.533005 18 H 2.933516 2.949516 4.055544 3.545728 3.046634 19 C 4.341405 4.153176 3.286436 3.942903 5.132698 20 C 3.942903 3.286436 4.153176 4.341405 4.548892 21 O 5.202802 5.096828 3.633300 4.530758 6.046839 22 O 4.530758 3.633300 5.096828 5.202802 5.036347 23 O 4.582338 3.992110 3.992110 4.582338 5.373140 6 7 8 9 10 6 H 0.000000 7 C 4.016322 0.000000 8 H 4.850048 1.095388 0.000000 9 H 4.678003 1.099287 1.730830 0.000000 10 C 3.498527 1.559955 2.205372 2.182924 0.000000 11 H 4.202914 2.205372 2.348651 2.889765 1.095388 12 H 4.024479 2.182924 2.889765 2.280019 1.099287 13 H 2.444018 3.571698 4.251751 4.234259 2.221169 14 H 4.299192 2.221169 2.509685 2.548386 3.571698 15 C 3.533005 3.649004 3.632835 4.744791 3.349870 16 H 3.046634 4.317113 4.503950 5.377030 3.793454 17 C 3.978673 3.349870 3.169446 4.410561 3.649004 18 H 4.009151 3.793454 3.727073 4.764957 4.317113 19 C 4.548892 3.710383 3.437314 4.742762 3.198777 20 C 5.132698 3.198777 2.548180 4.162619 3.710383 21 O 5.036347 4.458965 4.251295 5.403300 3.588651 22 O 6.046839 3.588651 2.743798 4.354161 4.458965 23 O 5.373140 3.423950 2.763470 4.371792 3.423950 11 12 13 14 15 11 H 0.000000 12 H 1.730830 0.000000 13 H 2.509685 2.548386 0.000000 14 H 4.251751 4.234259 5.015165 0.000000 15 C 3.169446 4.410561 3.311379 4.206666 0.000000 16 H 3.727073 4.764957 3.082030 4.811790 1.079141 17 C 3.632835 4.744791 4.206666 3.311379 1.342092 18 H 4.503950 5.377030 4.811790 3.082030 2.195122 19 C 2.548180 4.162619 3.482792 4.847052 1.481725 20 C 3.437314 4.742762 4.847052 3.482792 2.288364 21 O 2.743798 4.354161 3.481220 5.885254 2.436291 22 O 4.251295 5.403300 5.885254 3.481220 3.458511 23 O 2.763470 4.371792 4.442755 4.442755 2.325152 16 17 18 19 20 16 H 0.000000 17 C 2.195122 0.000000 18 H 2.722625 1.079141 0.000000 19 C 2.247911 2.288364 3.349987 0.000000 20 C 3.349987 1.481725 2.247911 2.265942 0.000000 21 O 2.829031 3.458511 4.497509 1.200384 3.408028 22 O 4.497509 2.436291 2.829031 3.408028 1.200384 23 O 3.344467 2.325152 3.344467 1.397772 1.397772 21 22 23 21 O 0.000000 22 O 4.489846 0.000000 23 O 2.275176 2.275176 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1327292 0.7832121 0.6266263 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.4595206967 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000205 0.000235 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.700943134 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.31D-02 6.46D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.40D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-07 8.45D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-10 2.35D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D-13 7.09D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-16 2.55D-09. 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 -0.000375631 0.000226619 0.000133497 2 6 -0.002224140 0.003455615 0.000300987 3 6 -0.002224140 0.003455615 -0.000300987 4 6 -0.000375631 0.000226619 -0.000133497 5 1 -0.000012501 -0.000008934 0.000008861 6 1 -0.000012501 -0.000008934 -0.000008861 7 6 -0.001494060 0.002087298 0.000013207 8 1 0.000032917 0.000147422 -0.000027174 9 1 -0.000206240 0.000016681 0.000011839 10 6 -0.001494060 0.002087298 -0.000013207 11 1 0.000032917 0.000147422 0.000027174 12 1 -0.000206240 0.000016681 -0.000011839 13 1 -0.000293443 0.000458829 -0.000016561 14 1 -0.000293443 0.000458829 0.000016561 15 6 0.003394320 -0.004324116 0.000040161 16 1 0.000270901 -0.000345423 0.000002630 17 6 0.003394320 -0.004324116 -0.000040161 18 1 0.000270901 -0.000345423 -0.000002630 19 6 0.001072629 -0.001576496 -0.000017892 20 6 0.001072629 -0.001576496 0.000017892 21 8 -0.000423753 0.000226661 0.000033145 22 8 -0.000423753 0.000226661 -0.000033146 23 8 0.000518003 -0.000728308 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004324116 RMS 0.001305764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 69 Maximum DWI gradient std dev = 0.003376209 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 4.74160 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682109 2.399777 0.728911 2 6 0 -0.271285 1.751112 1.423895 3 6 0 -0.271285 1.751112 -1.423895 4 6 0 0.682109 2.399777 -0.728911 5 1 0 1.517860 2.864326 1.247601 6 1 0 1.517860 2.864326 -1.247601 7 6 0 -1.509329 1.173355 0.779963 8 1 0 -1.698743 0.168546 1.173341 9 1 0 -2.361127 1.767203 1.140824 10 6 0 -1.509329 1.173355 -0.779963 11 1 0 -1.698743 0.168546 -1.173341 12 1 0 -2.361127 1.767203 -1.140824 13 1 0 -0.215910 1.692663 -2.509286 14 1 0 -0.215910 1.692663 2.509286 15 6 0 1.344080 -0.632109 -0.670766 16 1 0 2.022766 -0.155194 -1.361297 17 6 0 1.344080 -0.632109 0.670766 18 1 0 2.022766 -0.155194 1.361297 19 6 0 0.237605 -1.503267 -1.132923 20 6 0 0.237605 -1.503267 1.132923 21 8 0 -0.106118 -1.796592 -2.244923 22 8 0 -0.106118 -1.796592 2.244923 23 8 0 -0.420123 -1.990287 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346376 0.000000 3 C 2.442192 2.847791 0.000000 4 C 1.457822 2.442192 1.346376 0.000000 5 H 1.087807 2.114559 3.402525 2.195651 0.000000 6 H 2.195651 3.402525 2.114559 1.087807 2.495202 7 C 2.511796 1.510366 2.592980 2.929712 3.498848 8 H 3.293078 2.145910 3.359730 3.776958 4.197532 9 H 3.135459 2.108987 3.308396 3.627305 4.032569 10 C 2.929712 2.592980 1.510366 2.511796 4.016748 11 H 3.776958 3.359730 2.145910 3.293078 4.845072 12 H 3.627305 3.308396 2.108987 3.135459 4.685594 13 H 3.434002 3.934005 1.088373 2.115700 4.300343 14 H 2.115700 1.088373 3.934005 3.434002 2.443481 15 C 3.404355 3.560443 2.975962 3.103856 3.991915 16 H 3.562894 4.080927 2.983386 2.953837 4.022285 17 C 3.103856 2.975962 3.560443 3.404355 3.547956 18 H 2.953837 2.983386 4.080927 3.562894 3.063553 19 C 4.347156 4.169805 3.306753 3.948995 5.136323 20 C 3.948995 3.306753 4.169805 4.347156 4.552809 21 O 5.203317 5.106243 3.645212 4.530906 6.046419 22 O 4.530906 3.645212 5.106243 5.203317 5.035485 23 O 4.584636 4.005958 4.005958 4.584636 5.373969 6 7 8 9 10 6 H 0.000000 7 C 4.016748 0.000000 8 H 4.845072 1.095566 0.000000 9 H 4.685594 1.099288 1.730755 0.000000 10 C 3.498848 1.559925 2.204748 2.183492 0.000000 11 H 4.197532 2.204748 2.346681 2.889604 1.095566 12 H 4.032569 2.183492 2.889604 2.281648 1.099288 13 H 2.443481 3.572362 4.252466 4.234479 2.221075 14 H 4.300343 2.221075 2.511270 2.545623 3.572362 15 C 3.547956 3.675086 3.646992 4.771490 3.378397 16 H 3.063553 4.338863 4.514291 5.401364 3.818205 17 C 3.991915 3.378397 3.186284 4.439167 3.675086 18 H 4.022285 3.818205 3.740290 4.791945 4.338863 19 C 4.552809 3.724945 3.444308 4.755976 3.215691 20 C 5.136323 3.215691 2.558523 4.177253 3.724945 21 O 5.035485 4.465369 4.252382 5.408233 3.596623 22 O 6.046419 3.596623 2.747091 4.359441 4.465369 23 O 5.373969 3.435599 2.769866 4.380377 3.435599 11 12 13 14 15 11 H 0.000000 12 H 1.730755 0.000000 13 H 2.511270 2.545623 0.000000 14 H 4.252466 4.234479 5.018572 0.000000 15 C 3.186284 4.439167 3.349372 4.236846 0.000000 16 H 3.740290 4.791945 3.121559 4.838146 1.079303 17 C 3.646992 4.771490 4.236846 3.349372 1.341532 18 H 4.514291 5.401364 4.838146 3.121559 2.194844 19 C 2.558523 4.177253 3.509134 4.866758 1.482158 20 C 3.444308 4.755976 4.866758 3.509134 2.288340 21 O 2.747091 4.359441 3.500978 5.898259 2.436610 22 O 4.252382 5.408233 5.898259 3.500978 3.458372 23 O 2.769866 4.380377 4.461204 4.461204 2.325293 16 17 18 19 20 16 H 0.000000 17 C 2.194844 0.000000 18 H 2.722593 1.079303 0.000000 19 C 2.248611 2.288340 3.350408 0.000000 20 C 3.350408 1.482158 2.248611 2.265847 0.000000 21 O 2.829687 3.458372 4.497906 1.200304 3.407936 22 O 4.497906 2.436610 2.829687 3.407936 1.200304 23 O 3.344906 2.325293 3.344906 1.397609 1.397609 21 22 23 21 O 0.000000 22 O 4.489846 0.000000 23 O 2.275038 2.275038 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1293331 0.7780526 0.6242092 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.1843082895 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000205 0.000240 0.000000 Rot= 1.000000 0.000000 0.000000 0.000022 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.701821142 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.35D-02 6.54D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-04 2.34D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-07 8.47D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D-10 2.28D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.76D-13 7.11D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.93D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385827 0.000227560 0.000111236 2 6 -0.001996378 0.003080555 0.000232632 3 6 -0.001996378 0.003080555 -0.000232632 4 6 -0.000385827 0.000227560 -0.000111236 5 1 -0.000012958 -0.000010400 0.000007004 6 1 -0.000012958 -0.000010400 -0.000007004 7 6 -0.001441494 0.002041640 0.000011885 8 1 0.000008117 0.000148951 -0.000023629 9 1 -0.000185075 0.000042717 0.000010825 10 6 -0.001441494 0.002041640 -0.000011885 11 1 0.000008117 0.000148951 0.000023629 12 1 -0.000185075 0.000042717 -0.000010825 13 1 -0.000258701 0.000404095 -0.000010334 14 1 -0.000258701 0.000404095 0.000010334 15 6 0.003088808 -0.003986850 0.000028326 16 1 0.000258009 -0.000333353 0.000002608 17 6 0.003088808 -0.003986850 -0.000028326 18 1 0.000258009 -0.000333353 -0.000002608 19 6 0.000998965 -0.001458223 -0.000021259 20 6 0.000998965 -0.001458224 0.000021259 21 8 -0.000331749 0.000189207 0.000039349 22 8 -0.000331749 0.000189207 -0.000039349 23 8 0.000516564 -0.000691794 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003986850 RMS 0.001198279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.003270190 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 5.02052 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680554 2.400797 0.729308 2 6 0 -0.279438 1.763456 1.424778 3 6 0 -0.279438 1.763456 -1.424778 4 6 0 0.680554 2.400797 -0.729308 5 1 0 1.517220 2.863748 1.247949 6 1 0 1.517220 2.863748 -1.247949 7 6 0 -1.515306 1.181948 0.779954 8 1 0 -1.698986 0.175513 1.172399 9 1 0 -2.370524 1.770368 1.141608 10 6 0 -1.515306 1.181948 -0.779954 11 1 0 -1.698986 0.175513 -1.172399 12 1 0 -2.370524 1.770368 -1.141608 13 1 0 -0.228223 1.711731 -2.510723 14 1 0 -0.228223 1.711731 2.510723 15 6 0 1.356713 -0.648393 -0.670523 16 1 0 2.035428 -0.171466 -1.361262 17 6 0 1.356713 -0.648393 0.670523 18 1 0 2.035428 -0.171466 1.361262 19 6 0 0.241707 -1.509207 -1.132883 20 6 0 0.241707 -1.509207 1.132883 21 8 0 -0.107076 -1.796085 -2.244906 22 8 0 -0.107076 -1.796085 2.244906 23 8 0 -0.418528 -1.992454 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345908 0.000000 3 C 2.442924 2.849557 0.000000 4 C 1.458617 2.442924 1.345908 0.000000 5 H 1.087806 2.114212 3.403248 2.196333 0.000000 6 H 2.196333 3.403248 2.114212 1.087806 2.495897 7 C 2.511963 1.510403 2.593523 2.930062 3.499097 8 H 3.287922 2.144848 3.358870 3.772345 4.192410 9 H 3.142691 2.110183 3.310442 3.634122 4.039968 10 C 2.930062 2.593523 1.510403 2.511963 4.017095 11 H 3.772345 3.358870 2.144848 3.287922 4.840317 12 H 3.634122 3.310442 2.110183 3.142691 4.692549 13 H 3.434893 3.936174 1.088381 2.115213 4.301317 14 H 2.115213 1.088381 3.936174 3.434893 2.443013 15 C 3.422612 3.589470 3.010466 3.123812 4.005175 16 H 3.580880 4.106647 3.017708 2.975161 4.035968 17 C 3.123812 3.010466 3.589470 3.422612 3.562908 18 H 2.975161 3.017708 4.106647 3.580880 3.081217 19 C 4.352985 4.186114 3.326728 3.955198 5.139847 20 C 3.955198 3.326728 4.186114 4.352985 4.556634 21 O 5.203857 5.115332 3.656863 4.531138 6.045859 22 O 4.531138 3.656863 5.115332 5.203857 5.034511 23 O 4.586995 4.019477 4.019477 4.586995 5.374681 6 7 8 9 10 6 H 0.000000 7 C 4.017095 0.000000 8 H 4.840317 1.095748 0.000000 9 H 4.692549 1.099286 1.730744 0.000000 10 C 3.499097 1.559907 2.204162 2.184041 0.000000 11 H 4.192410 2.204162 2.344798 2.889490 1.095748 12 H 4.039968 2.184041 2.889490 2.283215 1.099286 13 H 2.443013 3.572926 4.253057 4.234667 2.220994 14 H 4.301317 2.220994 2.512811 2.543102 3.572926 15 C 3.562908 3.701692 3.662305 4.798595 3.407435 16 H 3.081217 4.361679 4.526111 5.426554 3.844133 17 C 4.005175 3.407435 3.204371 4.468178 3.701692 18 H 4.035968 3.844133 3.755251 4.819894 4.361679 19 C 4.556634 3.740101 3.452375 4.769976 3.233259 20 C 5.139847 3.233259 2.570239 4.192784 3.740101 21 O 5.034511 4.472311 4.254333 5.413987 3.605257 22 O 6.045859 3.605257 2.751662 4.365782 4.472311 23 O 5.374681 3.447908 2.777439 4.390032 3.447908 11 12 13 14 15 11 H 0.000000 12 H 1.730744 0.000000 13 H 2.512811 2.543102 0.000000 14 H 4.253057 4.234667 5.021446 0.000000 15 C 3.204371 4.468178 3.386523 4.266442 0.000000 16 H 3.755251 4.819894 3.160982 4.864444 1.079460 17 C 3.662305 4.798595 4.266442 3.386523 1.341047 18 H 4.526111 5.426554 4.864444 3.160982 2.194599 19 C 2.570239 4.192784 3.534645 4.885810 1.482571 20 C 3.452375 4.769976 4.885810 3.534645 2.288343 21 O 2.751662 4.365782 3.519958 5.910622 2.436916 22 O 4.254333 5.413987 5.910622 3.519958 3.458266 23 O 2.777439 4.390032 4.478943 4.478943 2.325421 16 17 18 19 20 16 H 0.000000 17 C 2.194599 0.000000 18 H 2.722524 1.079460 0.000000 19 C 2.249255 2.288343 3.350783 0.000000 20 C 3.350783 1.482571 2.249255 2.265766 0.000000 21 O 2.830290 3.458266 4.498240 1.200227 3.407845 22 O 4.498240 2.436916 2.830290 3.407845 1.200227 23 O 3.345286 2.325421 3.345286 1.397448 1.397448 21 22 23 21 O 0.000000 22 O 4.489813 0.000000 23 O 2.274900 2.274900 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1260031 0.7728646 0.6217591 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.9103383190 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.01D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000207 0.000245 0.000000 Rot= 1.000000 0.000000 0.000000 0.000035 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.702625569 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.39D-02 6.61D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-07 8.50D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-10 2.23D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.74D-13 6.97D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389387 0.000224208 0.000092832 2 6 -0.001782898 0.002729892 0.000177759 3 6 -0.001782898 0.002729892 -0.000177759 4 6 -0.000389387 0.000224208 -0.000092832 5 1 -0.000012849 -0.000012320 0.000005504 6 1 -0.000012849 -0.000012320 -0.000005504 7 6 -0.001384426 0.001982587 0.000010301 8 1 -0.000012760 0.000148322 -0.000020852 9 1 -0.000165761 0.000064679 0.000009914 10 6 -0.001384426 0.001982587 -0.000010301 11 1 -0.000012760 0.000148322 0.000020852 12 1 -0.000165761 0.000064679 -0.000009914 13 1 -0.000226503 0.000353017 -0.000005962 14 1 -0.000226503 0.000353017 0.000005962 15 6 0.002799679 -0.003660369 0.000019131 16 1 0.000243454 -0.000318910 0.000002563 17 6 0.002799679 -0.003660369 -0.000019131 18 1 0.000243454 -0.000318910 -0.000002563 19 6 0.000925699 -0.001342207 -0.000023472 20 6 0.000925699 -0.001342207 0.000023472 21 8 -0.000243890 0.000152497 0.000043319 22 8 -0.000243890 0.000152497 -0.000043319 23 8 0.000499285 -0.000642792 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660369 RMS 0.001095761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003178165 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 5.29944 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678848 2.401883 0.729664 2 6 0 -0.287409 1.775397 1.425523 3 6 0 -0.287409 1.775397 -1.425523 4 6 0 0.678848 2.401883 -0.729664 5 1 0 1.516551 2.863017 1.248248 6 1 0 1.516551 2.863017 -1.248248 7 6 0 -1.521581 1.191055 0.779949 8 1 0 -1.700319 0.183177 1.171482 9 1 0 -2.379653 1.774823 1.142366 10 6 0 -1.521581 1.191055 -0.779949 11 1 0 -1.700319 0.183177 -1.171482 12 1 0 -2.379653 1.774823 -1.142366 13 1 0 -0.240005 1.729892 -2.511925 14 1 0 -0.240005 1.729892 2.511925 15 6 0 1.369237 -0.664729 -0.670312 16 1 0 2.048467 -0.188431 -1.361215 17 6 0 1.369237 -0.664729 0.670312 18 1 0 2.048467 -0.188431 1.361215 19 6 0 0.245857 -1.515178 -1.132849 20 6 0 0.245857 -1.515178 1.132849 21 8 0 -0.107828 -1.795656 -2.244876 22 8 0 -0.107828 -1.795656 2.244876 23 8 0 -0.416866 -1.994638 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345495 0.000000 3 C 2.443556 2.851047 0.000000 4 C 1.459327 2.443556 1.345495 0.000000 5 H 1.087805 2.113910 3.403857 2.196935 0.000000 6 H 2.196935 3.403857 2.113910 1.087805 2.496496 7 C 2.512075 1.510431 2.593983 2.930345 3.499286 8 H 3.283032 2.143833 3.357963 3.767950 4.187564 9 H 3.149278 2.111318 3.312332 3.640347 4.046700 10 C 2.930345 2.593983 1.510431 2.512075 4.017373 11 H 3.767950 3.357963 2.143833 3.283032 4.835793 12 H 3.640347 3.312332 2.111318 3.149278 4.698894 13 H 3.435660 3.937997 1.088388 2.114786 4.302135 14 H 2.114786 1.088388 3.937997 3.435660 2.442610 15 C 3.441029 3.618178 3.044509 3.143926 4.018403 16 H 3.599633 4.132656 3.052388 2.997406 4.050131 17 C 3.143926 3.044509 3.618178 3.441029 3.577807 18 H 2.997406 3.052388 4.132656 3.599633 3.099521 19 C 4.358876 4.202086 3.346329 3.961491 5.143236 20 C 3.961491 3.346329 4.202086 4.358876 4.560326 21 O 5.204429 5.124110 3.668243 4.531453 6.045143 22 O 4.531453 3.668243 5.124110 5.204429 5.033399 23 O 4.589378 4.032621 4.032621 4.589378 5.375224 6 7 8 9 10 6 H 0.000000 7 C 4.017373 0.000000 8 H 4.835793 1.095930 0.000000 9 H 4.698894 1.099281 1.730803 0.000000 10 C 3.499286 1.559899 2.203600 2.184575 0.000000 11 H 4.187564 2.203600 2.342964 2.889416 1.095930 12 H 4.046700 2.184575 2.889416 2.284732 1.099281 13 H 2.442610 3.573405 4.253509 4.234850 2.220928 14 H 4.302135 2.220928 2.514286 2.540827 3.573405 15 C 3.577807 3.728810 3.678767 4.826116 3.436973 16 H 3.099521 4.385523 4.539389 5.452571 3.871188 17 C 4.018403 3.436973 3.223708 4.497602 3.728810 18 H 4.050131 3.871188 3.771935 4.848764 4.385523 19 C 4.560326 3.755840 3.461496 4.784769 3.251472 20 C 5.143236 3.251472 2.583313 4.209216 3.755840 21 O 5.033399 4.479812 4.257149 5.420602 3.614575 22 O 6.045143 3.614575 2.757532 4.373219 4.479812 23 O 5.375224 3.460831 2.786126 4.400723 3.460831 11 12 13 14 15 11 H 0.000000 12 H 1.730803 0.000000 13 H 2.514286 2.540827 0.000000 14 H 4.253509 4.234850 5.023851 0.000000 15 C 3.223708 4.497602 3.422779 4.295405 0.000000 16 H 3.771935 4.848764 3.200188 4.890633 1.079611 17 C 3.678767 4.826116 4.295405 3.422779 1.340624 18 H 4.539389 5.452571 4.890633 3.200188 2.194383 19 C 2.583313 4.209216 3.559269 4.904174 1.482966 20 C 3.461496 4.784769 4.904174 3.559269 2.288370 21 O 2.757532 4.373219 3.538118 5.922341 2.437205 22 O 4.257149 5.420602 5.922341 3.538118 3.458184 23 O 2.786126 4.400723 4.495906 4.495906 2.325541 16 17 18 19 20 16 H 0.000000 17 C 2.194383 0.000000 18 H 2.722430 1.079611 0.000000 19 C 2.249848 2.288370 3.351122 0.000000 20 C 3.351122 1.482966 2.249848 2.265698 0.000000 21 O 2.830837 3.458184 4.498519 1.200152 3.407754 22 O 4.498519 2.437205 2.830837 3.407754 1.200152 23 O 3.345618 2.325541 3.345618 1.397294 1.397294 21 22 23 21 O 0.000000 22 O 4.489752 0.000000 23 O 2.274768 2.274768 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1227376 0.7676574 0.6192786 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.6386532857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.11D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000209 0.000249 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.703359839 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.43D-02 6.68D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.88D-07 8.55D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-10 2.21D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.71D-13 6.93D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387051 0.000216660 0.000077519 2 6 -0.001583857 0.002403524 0.000134190 3 6 -0.001583857 0.002403524 -0.000134190 4 6 -0.000387051 0.000216660 -0.000077519 5 1 -0.000012418 -0.000014482 0.000004284 6 1 -0.000012418 -0.000014482 -0.000004284 7 6 -0.001322028 0.001909649 0.000008486 8 1 -0.000029672 0.000145579 -0.000018780 9 1 -0.000148045 0.000082305 0.000009165 10 6 -0.001322028 0.001909649 -0.000008486 11 1 -0.000029672 0.000145579 0.000018780 12 1 -0.000148045 0.000082305 -0.000009165 13 1 -0.000196838 0.000305463 -0.000003015 14 1 -0.000196838 0.000305463 0.000003015 15 6 0.002525194 -0.003342934 0.000012068 16 1 0.000227700 -0.000302456 0.000002523 17 6 0.002525194 -0.003342934 -0.000012068 18 1 0.000227700 -0.000302456 -0.000002523 19 6 0.000853049 -0.001227474 -0.000024934 20 6 0.000853049 -0.001227474 0.000024935 21 8 -0.000161396 0.000115895 0.000045438 22 8 -0.000161396 0.000115895 -0.000045438 23 8 0.000470723 -0.000583456 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003342934 RMS 0.000997640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.003111318 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 5.57836 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676995 2.403024 0.729982 2 6 0 -0.295194 1.786925 1.426150 3 6 0 -0.295194 1.786925 -1.426150 4 6 0 0.676995 2.403024 -0.729982 5 1 0 1.515870 2.862094 1.248504 6 1 0 1.515870 2.862094 -1.248504 7 6 0 -1.528155 1.200666 0.779948 8 1 0 -1.702727 0.191507 1.170570 9 1 0 -2.388533 1.780551 1.143108 10 6 0 -1.528155 1.200666 -0.779948 11 1 0 -1.702727 0.191507 -1.170570 12 1 0 -2.388533 1.780551 -1.143108 13 1 0 -0.251246 1.747104 -2.512926 14 1 0 -0.251246 1.747104 2.512926 15 6 0 1.381646 -0.681097 -0.670127 16 1 0 2.061841 -0.206036 -1.361160 17 6 0 1.381646 -0.681097 0.670127 18 1 0 2.061841 -0.206036 1.361160 19 6 0 0.250050 -1.521165 -1.132820 20 6 0 0.250050 -1.521165 1.132820 21 8 0 -0.108349 -1.795324 -2.244836 22 8 0 -0.108349 -1.795324 2.244836 23 8 0 -0.415168 -1.996796 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345132 0.000000 3 C 2.444102 2.852300 0.000000 4 C 1.459964 2.444102 1.345132 0.000000 5 H 1.087805 2.113646 3.404367 2.197468 0.000000 6 H 2.197468 3.404367 2.113646 1.087805 2.497008 7 C 2.512141 1.510453 2.594371 2.930571 3.499425 8 H 3.278415 2.142855 3.357001 3.763772 4.182998 9 H 3.155251 2.112397 3.314090 3.646012 4.052802 10 C 2.930571 2.594371 1.510453 2.512141 4.017593 11 H 3.763772 3.357001 2.142855 3.278415 4.831492 12 H 3.646012 3.314090 2.112397 3.155251 4.704668 13 H 3.436323 3.939522 1.088393 2.114415 4.302820 14 H 2.114415 1.088393 3.939522 3.436323 2.442266 15 C 3.459573 3.646547 3.078067 3.164162 4.031547 16 H 3.619099 4.158919 3.087350 3.020494 4.064709 17 C 3.164162 3.078067 3.646547 3.459573 3.592596 18 H 3.020494 3.087350 4.158919 3.619099 3.118365 19 C 4.364811 4.217710 3.365530 3.967849 5.146452 20 C 3.967849 3.365530 4.217710 4.364811 4.563841 21 O 5.205039 5.132597 3.679356 4.531851 6.044258 22 O 4.531851 3.679356 5.132597 5.205039 5.032128 23 O 4.591744 4.045348 4.045348 4.591744 5.375545 6 7 8 9 10 6 H 0.000000 7 C 4.017593 0.000000 8 H 4.831492 1.096112 0.000000 9 H 4.704668 1.099273 1.730937 0.000000 10 C 3.499425 1.559897 2.203043 2.185100 0.000000 11 H 4.182998 2.203043 2.341140 2.889376 1.096112 12 H 4.052802 2.185100 2.889376 2.286216 1.099273 13 H 2.442266 3.573809 4.253801 4.235056 2.220879 14 H 4.302820 2.220879 2.515671 2.538802 3.573809 15 C 3.592596 3.756420 3.696344 4.854048 3.466992 16 H 3.118365 4.410355 4.554083 5.479390 3.899320 17 C 4.031547 3.466992 3.244262 4.527435 3.756420 18 H 4.064709 3.899320 3.790295 4.878514 4.410355 19 C 4.563841 3.772143 3.471626 4.800344 3.270305 20 C 5.146452 3.270305 2.597693 4.226530 3.772143 21 O 5.032128 4.487886 4.260814 5.428101 3.624596 22 O 6.044258 3.624596 2.764704 4.381771 4.487886 23 O 5.375545 3.474309 2.795838 4.412393 3.474309 11 12 13 14 15 11 H 0.000000 12 H 1.730937 0.000000 13 H 2.515671 2.538802 0.000000 14 H 4.253801 4.235056 5.025852 0.000000 15 C 3.244262 4.527435 3.458093 4.323693 0.000000 16 H 3.790295 4.878514 3.239089 4.916673 1.079757 17 C 3.696344 4.854048 4.323693 3.458093 1.340254 18 H 4.554083 5.479390 4.916673 3.239089 2.194191 19 C 2.597693 4.226530 3.582956 4.921823 1.483343 20 C 3.471626 4.800344 4.921823 3.582956 2.288414 21 O 2.764704 4.381771 3.555431 5.933423 2.437477 22 O 4.260814 5.428101 5.933423 3.555431 3.458120 23 O 2.795838 4.412393 4.512034 4.512034 2.325655 16 17 18 19 20 16 H 0.000000 17 C 2.194191 0.000000 18 H 2.722321 1.079757 0.000000 19 C 2.250397 2.288414 3.351430 0.000000 20 C 3.351430 1.483343 2.250397 2.265640 0.000000 21 O 2.831332 3.458120 4.498752 1.200080 3.407663 22 O 4.498752 2.437477 2.831332 3.407663 1.200080 23 O 3.345915 2.325655 3.345915 1.397147 1.397147 21 22 23 21 O 0.000000 22 O 4.489671 0.000000 23 O 2.274646 2.274646 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1195357 0.7624409 0.6167704 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.3706133808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000212 0.000252 0.000000 Rot= 1.000000 0.000000 0.000000 0.000062 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.704027208 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.47D-02 6.74D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.48D-04 2.27D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.88D-07 8.61D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.64D-10 2.17D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-13 7.07D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.68D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379394 0.000204820 0.000064748 2 6 -0.001401085 0.002104765 0.000100096 3 6 -0.001401085 0.002104765 -0.000100096 4 6 -0.000379394 0.000204820 -0.000064748 5 1 -0.000011860 -0.000016722 0.000003260 6 1 -0.000011860 -0.000016722 -0.000003260 7 6 -0.001253515 0.001822471 0.000006683 8 1 -0.000042692 0.000140816 -0.000017091 9 1 -0.000131816 0.000095291 0.000008547 10 6 -0.001253515 0.001822471 -0.000006683 11 1 -0.000042692 0.000140816 0.000017091 12 1 -0.000131816 0.000095291 -0.000008548 13 1 -0.000169873 0.000261836 -0.000001139 14 1 -0.000169873 0.000261836 0.000001139 15 6 0.002265849 -0.003036194 0.000006901 16 1 0.000211061 -0.000284501 0.000002568 17 6 0.002265849 -0.003036194 -0.000006901 18 1 0.000211061 -0.000284501 -0.000002568 19 6 0.000781489 -0.001113961 -0.000025752 20 6 0.000781489 -0.001113961 0.000025752 21 8 -0.000085329 0.000079375 0.000045885 22 8 -0.000085329 0.000079375 -0.000045885 23 8 0.000434331 -0.000515992 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036194 RMS 0.000904189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 15 Maximum DWI gradient std dev = 0.003075204 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 5.85728 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675001 2.404203 0.730269 2 6 0 -0.302805 1.798048 1.426678 3 6 0 -0.302805 1.798048 -1.426678 4 6 0 0.675001 2.404203 -0.730269 5 1 0 1.515188 2.860947 1.248722 6 1 0 1.515188 2.860947 -1.248722 7 6 0 -1.535020 1.210752 0.779949 8 1 0 -1.706155 0.200454 1.169648 9 1 0 -2.397190 1.787488 1.143840 10 6 0 -1.535020 1.210752 -0.779949 11 1 0 -1.706155 0.200454 -1.169648 12 1 0 -2.397190 1.787488 -1.143840 13 1 0 -0.261955 1.763357 -2.513756 14 1 0 -0.261955 1.763357 2.513756 15 6 0 1.393930 -0.697476 -0.669963 16 1 0 2.075508 -0.224230 -1.361100 17 6 0 1.393930 -0.697476 0.669963 18 1 0 2.075508 -0.224230 1.361100 19 6 0 0.254280 -1.527147 -1.132796 20 6 0 0.254280 -1.527147 1.132796 21 8 0 -0.108617 -1.795109 -2.244788 22 8 0 -0.108617 -1.795109 2.244788 23 8 0 -0.413463 -1.998879 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344811 0.000000 3 C 2.444576 2.853356 0.000000 4 C 1.460538 2.444576 1.344811 0.000000 5 H 1.087806 2.113415 3.404794 2.197939 0.000000 6 H 2.197939 3.404794 2.113415 1.087806 2.497444 7 C 2.512168 1.510472 2.594701 2.930747 3.499523 8 H 3.274061 2.141906 3.355981 3.759801 4.178700 9 H 3.160655 2.113422 3.315738 3.651162 4.058327 10 C 2.930747 2.594701 1.510472 2.512168 4.017763 11 H 3.759801 3.355981 2.141906 3.274061 4.827400 12 H 3.651162 3.315738 2.113422 3.160655 4.709923 13 H 3.436898 3.940798 1.088398 2.114094 4.303392 14 H 2.114094 1.088398 3.940798 3.436898 2.441977 15 C 3.478208 3.674569 3.111137 3.184480 4.044557 16 H 3.639218 4.185414 3.122545 3.044344 4.079638 17 C 3.184480 3.111137 3.674569 3.478208 3.607221 18 H 3.044344 3.122545 4.185414 3.639218 3.137659 19 C 4.370759 4.232987 3.384322 3.974236 5.149455 20 C 3.974236 3.384322 4.232987 4.370759 4.567133 21 O 5.205693 5.140831 3.690229 4.532334 6.043196 22 O 4.532334 3.690229 5.140831 5.205693 5.030681 23 O 4.594038 4.057624 4.057624 4.594038 5.375585 6 7 8 9 10 6 H 0.000000 7 C 4.017763 0.000000 8 H 4.827400 1.096291 0.000000 9 H 4.709923 1.099263 1.731148 0.000000 10 C 3.499523 1.559898 2.202480 2.185618 0.000000 11 H 4.178700 2.202480 2.339296 2.889366 1.096291 12 H 4.058327 2.185618 2.889366 2.287680 1.099263 13 H 2.441977 3.574151 4.253921 4.235306 2.220845 14 H 4.303392 2.220845 2.516944 2.537022 3.574151 15 C 3.607221 3.784485 3.714967 4.882368 3.497453 16 H 3.137659 4.436122 4.570122 5.506974 3.928463 17 C 4.044557 3.497453 3.265960 4.557653 3.784485 18 H 4.079638 3.928463 3.810248 4.909097 4.436122 19 C 4.567133 3.788968 3.482694 4.816656 3.289709 20 C 5.149455 3.289709 2.613287 4.244670 3.788968 21 O 5.030681 4.496538 4.265298 5.436485 3.635323 22 O 6.043196 3.635323 2.773143 4.391429 4.496538 23 O 5.375585 3.488258 2.806456 4.424943 3.488258 11 12 13 14 15 11 H 0.000000 12 H 1.731148 0.000000 13 H 2.516944 2.537022 0.000000 14 H 4.253921 4.235306 5.027511 0.000000 15 C 3.265960 4.557653 3.492453 4.351290 0.000000 16 H 3.810248 4.909097 3.277629 4.942544 1.079898 17 C 3.714967 4.882368 4.351290 3.492453 1.339927 18 H 4.570122 5.506974 4.942544 3.277629 2.194021 19 C 2.613287 4.244670 3.605685 4.938750 1.483701 20 C 3.482694 4.816656 4.938750 3.605685 2.288470 21 O 2.773143 4.391429 3.571909 5.943898 2.437728 22 O 4.265298 5.436485 5.943898 3.571909 3.458066 23 O 2.806456 4.424943 4.527289 4.527289 2.325762 16 17 18 19 20 16 H 0.000000 17 C 2.194021 0.000000 18 H 2.722199 1.079898 0.000000 19 C 2.250908 2.288470 3.351713 0.000000 20 C 3.351713 1.483701 2.250908 2.265592 0.000000 21 O 2.831778 3.458066 4.498943 1.200010 3.407575 22 O 4.498943 2.437728 2.831778 3.407575 1.200010 23 O 3.346184 2.325762 3.346184 1.397011 1.397011 21 22 23 21 O 0.000000 22 O 4.489575 0.000000 23 O 2.274539 2.274539 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1163983 0.7572256 0.6142377 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.1080375277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000214 0.000253 0.000000 Rot= 1.000000 0.000000 0.000000 0.000073 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.704631335 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.50D-02 6.79D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.49D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.88D-07 8.69D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.59D-10 2.11D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.63D-13 7.15D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.60D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000366935 0.000189026 0.000054212 2 6 -0.001237284 0.001838242 0.000073761 3 6 -0.001237284 0.001838242 -0.000073761 4 6 -0.000366935 0.000189026 -0.000054212 5 1 -0.000011305 -0.000018876 0.000002379 6 1 -0.000011305 -0.000018876 -0.000002379 7 6 -0.001178973 0.001722086 0.000005161 8 1 -0.000051960 0.000134306 -0.000015413 9 1 -0.000117130 0.000103420 0.000007991 10 6 -0.001178973 0.001722086 -0.000005161 11 1 -0.000051960 0.000134306 0.000015413 12 1 -0.000117130 0.000103420 -0.000007991 13 1 -0.000145956 0.000222989 -0.000000028 14 1 -0.000145956 0.000222989 0.000000028 15 6 0.002024260 -0.002744674 0.000003362 16 1 0.000193948 -0.000265789 0.000002757 17 6 0.002024260 -0.002744674 -0.000003362 18 1 0.000193948 -0.000265789 -0.000002757 19 6 0.000711958 -0.001003022 -0.000025834 20 6 0.000711958 -0.001003022 0.000025834 21 8 -0.000016842 0.000043576 0.000044773 22 8 -0.000016842 0.000043576 -0.000044773 23 8 0.000392438 -0.000442567 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744674 RMS 0.000816376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 29 Maximum DWI gradient std dev = 0.003073586 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 6.13620 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672877 2.405398 0.730529 2 6 0 -0.310266 1.808800 1.427125 3 6 0 -0.310266 1.808800 -1.427125 4 6 0 0.672877 2.405398 -0.730529 5 1 0 1.514514 2.859551 1.248908 6 1 0 1.514514 2.859551 -1.248908 7 6 0 -1.542152 1.221262 0.779952 8 1 0 -1.710508 0.209944 1.168716 9 1 0 -2.405657 1.795516 1.144563 10 6 0 -1.542152 1.221262 -0.779952 11 1 0 -1.710508 0.209944 -1.168716 12 1 0 -2.405657 1.795516 -1.144563 13 1 0 -0.272170 1.778696 -2.514444 14 1 0 -0.272170 1.778696 2.514444 15 6 0 1.406085 -0.713849 -0.669817 16 1 0 2.089429 -0.242963 -1.361034 17 6 0 1.406085 -0.713849 0.669817 18 1 0 2.089429 -0.242963 1.361034 19 6 0 0.258536 -1.533100 -1.132777 20 6 0 0.258536 -1.533100 1.132777 21 8 0 -0.108609 -1.795032 -2.244736 22 8 0 -0.108609 -1.795032 2.244736 23 8 0 -0.411786 -2.000831 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344524 0.000000 3 C 2.444988 2.854249 0.000000 4 C 1.461057 2.444988 1.344524 0.000000 5 H 1.087808 2.113211 3.405151 2.198358 0.000000 6 H 2.198358 3.405151 2.113211 1.087808 2.497816 7 C 2.512165 1.510489 2.594982 2.930884 3.499588 8 H 3.269946 2.140980 3.354908 3.756018 4.174640 9 H 3.165556 2.114398 3.317291 3.655857 4.063348 10 C 2.930884 2.594982 1.510489 2.512165 4.017894 11 H 3.756018 3.354908 2.140980 3.269946 4.823494 12 H 3.655857 3.317291 2.114398 3.165556 4.714723 13 H 3.437400 3.941868 1.088403 2.113817 4.303871 14 H 2.113817 1.088403 3.941868 3.437400 2.441735 15 C 3.496893 3.702267 3.143744 3.204837 4.057395 16 H 3.659928 4.212137 3.157948 3.068872 4.094865 17 C 3.204837 3.143744 3.702267 3.496893 3.621642 18 H 3.068872 3.157948 4.212137 3.659928 3.157324 19 C 4.376683 4.247932 3.402715 3.980609 5.152212 20 C 3.980609 3.402715 4.247932 4.376683 4.570159 21 O 5.206394 5.148867 3.700913 4.532897 6.041955 22 O 4.532897 3.700913 5.148867 5.206394 5.029051 23 O 4.596196 4.069432 4.069432 4.596196 5.375288 6 7 8 9 10 6 H 0.000000 7 C 4.017894 0.000000 8 H 4.823494 1.096469 0.000000 9 H 4.714723 1.099250 1.731431 0.000000 10 C 3.499588 1.559903 2.201911 2.186131 0.000000 11 H 4.174640 2.201911 2.337431 2.889382 1.096469 12 H 4.063348 2.186131 2.889382 2.289127 1.099250 13 H 2.441735 3.574441 4.253876 4.235609 2.220822 14 H 4.303871 2.220822 2.518091 2.535473 3.574441 15 C 3.621642 3.812949 3.734535 4.911035 3.528297 16 H 3.157324 4.462752 4.587405 5.535270 3.958534 17 C 4.057395 3.528297 3.288685 4.588210 3.812949 18 H 4.094865 3.958534 3.831662 4.940451 4.462752 19 C 4.570159 3.806247 3.494597 4.833621 3.309603 20 C 5.152212 3.309603 2.629949 4.263537 3.806247 21 O 5.029051 4.505753 4.270558 5.445715 3.646734 22 O 6.041955 3.646734 2.782774 4.402141 4.505753 23 O 5.375288 3.502561 2.817819 4.438220 3.502561 11 12 13 14 15 11 H 0.000000 12 H 1.731431 0.000000 13 H 2.518091 2.535473 0.000000 14 H 4.253876 4.235609 5.028888 0.000000 15 C 3.288685 4.588210 3.525899 4.378223 0.000000 16 H 3.831662 4.940451 3.315812 4.968258 1.080034 17 C 3.734535 4.911035 4.378223 3.525899 1.339635 18 H 4.587405 5.535270 4.968258 3.315812 2.193867 19 C 2.629949 4.263537 3.627485 4.954984 1.484039 20 C 3.494597 4.833621 4.954984 3.627485 2.288534 21 O 2.782774 4.402141 3.587621 5.953829 2.437955 22 O 4.270558 5.445715 5.953829 3.587621 3.458017 23 O 2.817819 4.438220 4.541668 4.541668 2.325862 16 17 18 19 20 16 H 0.000000 17 C 2.193867 0.000000 18 H 2.722068 1.080034 0.000000 19 C 2.251383 2.288534 3.351972 0.000000 20 C 3.351972 1.484039 2.251383 2.265554 0.000000 21 O 2.832176 3.458017 4.499097 1.199940 3.407492 22 O 4.499097 2.437955 2.832176 3.407492 1.199940 23 O 3.346430 2.325862 3.346430 1.396885 1.396885 21 22 23 21 O 0.000000 22 O 4.489473 0.000000 23 O 2.274447 2.274447 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1133270 0.7520230 0.6116841 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.8531040368 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.39D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000216 0.000251 0.000000 Rot= 1.000000 0.000000 0.000000 0.000081 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.705176604 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.54D-02 6.84D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.51D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-07 8.79D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-10 2.05D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-13 7.14D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.54D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350677 0.000170468 0.000045741 2 6 -0.001094111 0.001606588 0.000053548 3 6 -0.001094111 0.001606588 -0.000053548 4 6 -0.000350677 0.000170468 -0.000045741 5 1 -0.000010841 -0.000020740 0.000001630 6 1 -0.000010841 -0.000020740 -0.000001630 7 6 -0.001099841 0.001611339 0.000004039 8 1 -0.000057868 0.000126534 -0.000013501 9 1 -0.000104082 0.000106848 0.000007429 10 6 -0.001099841 0.001611339 -0.000004039 11 1 -0.000057868 0.000126534 0.000013501 12 1 -0.000104082 0.000106848 -0.000007429 13 1 -0.000125383 0.000189662 0.000000602 14 1 -0.000125383 0.000189662 -0.000000602 15 6 0.001803839 -0.002473811 0.000001024 16 1 0.000176879 -0.000247143 0.000003104 17 6 0.001803839 -0.002473811 -0.000001024 18 1 0.000176879 -0.000247143 -0.000003104 19 6 0.000645743 -0.000896831 -0.000025043 20 6 0.000645743 -0.000896831 0.000025043 21 8 0.000042904 0.000009686 0.000042327 22 8 0.000042904 0.000009686 -0.000042328 23 8 0.000346874 -0.000365202 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473811 RMS 0.000735316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000091 at pt 29 Maximum DWI gradient std dev = 0.003111165 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 6.41513 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670633 2.406586 0.730764 2 6 0 -0.317606 1.819228 1.427504 3 6 0 -0.317606 1.819228 -1.427504 4 6 0 0.670633 2.406586 -0.730764 5 1 0 1.513845 2.857897 1.249068 6 1 0 1.513845 2.857897 -1.249068 7 6 0 -1.549517 1.232123 0.779956 8 1 0 -1.715664 0.219891 1.167785 9 1 0 -2.413969 1.804474 1.145275 10 6 0 -1.549517 1.232123 -0.779956 11 1 0 -1.715664 0.219891 -1.167785 12 1 0 -2.413969 1.804474 -1.145275 13 1 0 -0.281953 1.793217 -2.515016 14 1 0 -0.281953 1.793217 2.515016 15 6 0 1.418112 -0.730205 -0.669685 16 1 0 2.103570 -0.262198 -1.360966 17 6 0 1.418112 -0.730205 0.669685 18 1 0 2.103570 -0.262198 1.360966 19 6 0 0.262808 -1.538999 -1.132762 20 6 0 0.262808 -1.538999 1.132762 21 8 0 -0.108310 -1.795112 -2.244684 22 8 0 -0.108310 -1.795112 2.244684 23 8 0 -0.410176 -2.002586 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344266 0.000000 3 C 2.445348 2.855008 0.000000 4 C 1.461529 2.445348 1.344266 0.000000 5 H 1.087809 2.113028 3.405450 2.198733 0.000000 6 H 2.198733 3.405450 2.113028 1.087809 2.498136 7 C 2.512140 1.510502 2.595222 2.930990 3.499628 8 H 3.266043 2.140070 3.353799 3.752404 4.170782 9 H 3.170036 2.115327 3.318757 3.660168 4.067948 10 C 2.930990 2.595222 1.510502 2.512140 4.017993 11 H 3.752404 3.353799 2.140070 3.266043 4.819750 12 H 3.660168 3.318757 2.115327 3.170036 4.719143 13 H 3.437838 3.942767 1.088408 2.113574 4.304273 14 H 2.113574 1.088408 3.942767 3.437838 2.441528 15 C 3.515600 3.729682 3.175944 3.225200 4.070044 16 H 3.681176 4.239104 3.193565 3.094006 4.110359 17 C 3.225200 3.175944 3.729682 3.515600 3.635840 18 H 3.094006 3.193565 4.239104 3.681176 3.177309 19 C 4.382544 4.262574 3.420738 3.986924 5.154698 20 C 3.986924 3.420738 4.262574 4.382544 4.572890 21 O 5.207140 5.156765 3.711475 4.533538 6.040545 22 O 4.533538 3.711475 5.156765 5.207140 5.027239 23 O 4.598147 4.080760 4.080760 4.598147 5.374600 6 7 8 9 10 6 H 0.000000 7 C 4.017993 0.000000 8 H 4.819750 1.096645 0.000000 9 H 4.719143 1.099236 1.731774 0.000000 10 C 3.499628 1.559912 2.201344 2.186636 0.000000 11 H 4.170782 2.201344 2.335569 2.889425 1.096645 12 H 4.067948 2.186636 2.889425 2.290550 1.099236 13 H 2.441528 3.574687 4.253694 4.235960 2.220806 14 H 4.304273 2.220806 2.519111 2.534130 3.574687 15 C 3.635840 3.841747 3.754934 4.939992 3.559455 16 H 3.177309 4.490166 4.605816 5.564220 3.989439 17 C 4.070044 3.559455 3.312301 4.619051 3.841747 18 H 4.110359 3.989439 3.854385 4.972507 4.490166 19 C 4.572890 3.823890 3.507216 4.851124 3.329883 20 C 5.154698 3.329883 2.647503 4.283002 3.823890 21 O 5.027239 4.515494 4.276537 5.455723 3.658779 22 O 6.040545 3.658779 2.793481 4.413818 4.515494 23 O 5.374600 3.517069 2.829739 4.452027 3.517069 11 12 13 14 15 11 H 0.000000 12 H 1.731774 0.000000 13 H 2.519111 2.534130 0.000000 14 H 4.253694 4.235960 5.030033 0.000000 15 C 3.312301 4.619051 3.558529 4.404566 0.000000 16 H 3.854385 4.972507 3.353697 4.993866 1.080164 17 C 3.754934 4.939992 4.404566 3.558529 1.339369 18 H 4.605816 5.564220 4.993866 3.353697 2.193725 19 C 2.647503 4.283002 3.648432 4.970586 1.484357 20 C 3.507216 4.851124 4.970586 3.648432 2.288600 21 O 2.793481 4.413818 3.602685 5.963305 2.438158 22 O 4.276537 5.455723 5.963305 3.602685 3.457967 23 O 2.829739 4.452027 4.555203 4.555203 2.325955 16 17 18 19 20 16 H 0.000000 17 C 2.193725 0.000000 18 H 2.721933 1.080164 0.000000 19 C 2.251822 2.288600 3.352210 0.000000 20 C 3.352210 1.484357 2.251822 2.265525 0.000000 21 O 2.832525 3.457967 4.499217 1.199872 3.407414 22 O 4.499217 2.438158 2.832525 3.407414 1.199872 23 O 3.346655 2.325955 3.346655 1.396772 1.396772 21 22 23 21 O 0.000000 22 O 4.489369 0.000000 23 O 2.274374 2.274374 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1103242 0.7468445 0.6091140 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 785.6080955012 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000217 0.000247 0.000000 Rot= 1.000000 0.000000 0.000000 0.000087 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.705668020 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.57D-02 6.88D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-07 8.91D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.48D-10 2.06D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.53D-13 7.07D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.54D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332343 0.000151055 0.000039115 2 6 -0.000970757 0.001408165 0.000038033 3 6 -0.000970757 0.001408165 -0.000038033 4 6 -0.000332343 0.000151055 -0.000039115 5 1 -0.000010546 -0.000022108 0.000001017 6 1 -0.000010546 -0.000022108 -0.000001017 7 6 -0.001018590 0.001494309 0.000003212 8 1 -0.000061231 0.000118130 -0.000011325 9 1 -0.000092666 0.000106317 0.000006819 10 6 -0.001018590 0.001494309 -0.000003212 11 1 -0.000061231 0.000118130 0.000011325 12 1 -0.000092666 0.000106317 -0.000006819 13 1 -0.000108142 0.000161929 0.000000977 14 1 -0.000108142 0.000161929 -0.000000977 15 6 0.001606939 -0.002227555 -0.000000640 16 1 0.000160378 -0.000229299 0.000003602 17 6 0.001606939 -0.002227555 0.000000640 18 1 0.000160378 -0.000229299 -0.000003602 19 6 0.000584098 -0.000797347 -0.000023381 20 6 0.000584098 -0.000797347 0.000023382 21 8 0.000093065 -0.000020751 0.000038957 22 8 0.000093065 -0.000020751 -0.000038957 23 8 0.000299589 -0.000285692 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227555 RMS 0.000661677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 45 Maximum DWI gradient std dev = 0.003197760 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 6.69406 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668277 2.407751 0.730979 2 6 0 -0.324858 1.829378 1.427826 3 6 0 -0.324858 1.829378 -1.427826 4 6 0 0.668277 2.407751 -0.730979 5 1 0 1.513169 2.855998 1.249209 6 1 0 1.513169 2.855998 -1.249209 7 6 0 -1.557080 1.243259 0.779962 8 1 0 -1.721513 0.230206 1.166876 9 1 0 -2.422157 1.814196 1.145966 10 6 0 -1.557080 1.243259 -0.779962 11 1 0 -1.721513 0.230206 -1.166876 12 1 0 -2.422157 1.814196 -1.145966 13 1 0 -0.291374 1.807034 -2.515494 14 1 0 -0.291374 1.807034 2.515494 15 6 0 1.430023 -0.746549 -0.669562 16 1 0 2.117912 -0.281913 -1.360899 17 6 0 1.430023 -0.746549 0.669562 18 1 0 2.117912 -0.281913 1.360899 19 6 0 0.267088 -1.544818 -1.132750 20 6 0 0.267088 -1.544818 1.132750 21 8 0 -0.107710 -1.795358 -2.244635 22 8 0 -0.107710 -1.795358 2.244635 23 8 0 -0.408670 -2.004069 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344034 0.000000 3 C 2.445664 2.855652 0.000000 4 C 1.461959 2.445664 1.344034 0.000000 5 H 1.087810 2.112864 3.405703 2.199072 0.000000 6 H 2.199072 3.405703 2.112864 1.087810 2.498419 7 C 2.512102 1.510509 2.595426 2.931075 3.499650 8 H 3.262331 2.139181 3.352683 3.748954 4.167101 9 H 3.174162 2.116209 3.320136 3.664153 4.072199 10 C 2.931075 2.595426 1.510509 2.512102 4.018071 11 H 3.748954 3.352683 2.139181 3.262331 4.816163 12 H 3.664153 3.320136 2.116209 3.174162 4.723242 13 H 3.438223 3.943525 1.088412 2.113358 4.304613 14 H 2.113358 1.088412 3.943525 3.438223 2.441347 15 C 3.534315 3.756867 3.207799 3.245557 4.082517 16 H 3.702930 4.266341 3.229420 3.119701 4.126120 17 C 3.245557 3.207799 3.756867 3.534315 3.649829 18 H 3.119701 3.229420 4.266341 3.702930 3.197605 19 C 4.388307 4.276932 3.438410 3.993141 5.156901 20 C 3.993141 3.438410 4.276932 4.388307 4.575310 21 O 5.207933 5.164575 3.721968 4.534252 6.038983 22 O 4.534252 3.721968 5.164575 5.207933 5.025260 23 O 4.599816 4.091581 4.091581 4.599816 5.373476 6 7 8 9 10 6 H 0.000000 7 C 4.018071 0.000000 8 H 4.816163 1.096822 0.000000 9 H 4.723242 1.099221 1.732157 0.000000 10 C 3.499650 1.559924 2.200794 2.187128 0.000000 11 H 4.167101 2.200794 2.333753 2.889493 1.096822 12 H 4.072199 2.187128 2.889493 2.291932 1.099221 13 H 2.441347 3.574896 4.253414 4.236340 2.220794 14 H 4.304613 2.220794 2.520011 2.532961 3.574896 15 C 3.649829 3.870819 3.776074 4.969191 3.590865 16 H 3.197605 4.518296 4.625267 5.593771 4.021095 17 C 4.082517 3.590865 3.336698 4.650126 3.870819 18 H 4.126120 4.021095 3.878285 5.005207 4.518296 19 C 4.575310 3.841800 3.520443 4.869041 3.350435 20 C 5.156901 3.350435 2.665784 4.302928 3.841800 21 O 5.025260 4.525710 4.283185 5.466418 3.671394 22 O 6.038983 3.671394 2.805144 4.426355 4.525710 23 O 5.373476 3.531618 2.842031 4.466153 3.531618 11 12 13 14 15 11 H 0.000000 12 H 1.732157 0.000000 13 H 2.520011 2.532961 0.000000 14 H 4.253414 4.236340 5.030987 0.000000 15 C 3.336698 4.650126 3.590468 4.430415 0.000000 16 H 3.878285 5.005207 3.391379 5.019440 1.080289 17 C 3.776074 4.969191 4.430415 3.590468 1.339124 18 H 4.625267 5.593771 5.019440 3.391379 2.193593 19 C 2.665784 4.302928 3.668619 4.985626 1.484653 20 C 3.520443 4.869041 4.985626 3.668619 2.288663 21 O 2.805144 4.426355 3.617227 5.972419 2.438335 22 O 4.283185 5.466418 5.972419 3.617227 3.457914 23 O 2.842031 4.466153 4.567929 4.567929 2.326040 16 17 18 19 20 16 H 0.000000 17 C 2.193593 0.000000 18 H 2.721798 1.080289 0.000000 19 C 2.252228 2.288663 3.352427 0.000000 20 C 3.352427 1.484653 2.252228 2.265500 0.000000 21 O 2.832826 3.457914 4.499309 1.199805 3.407341 22 O 4.499309 2.438335 2.832826 3.407341 1.199805 23 O 3.346862 2.326040 3.346862 1.396669 1.396669 21 22 23 21 O 0.000000 22 O 4.489269 0.000000 23 O 2.274318 2.274318 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1073913 0.7417013 0.6065325 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.3751839627 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000218 0.000241 0.000000 Rot= 1.000000 0.000000 0.000000 0.000090 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706110762 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-02 6.92D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-07 9.05D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.43D-10 2.13D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.48D-13 6.95D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.49D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313889 0.000132711 0.000033971 2 6 -0.000864003 0.001237254 0.000026185 3 6 -0.000864003 0.001237254 -0.000026185 4 6 -0.000313888 0.000132711 -0.000033971 5 1 -0.000010469 -0.000022833 0.000000541 6 1 -0.000010469 -0.000022833 -0.000000541 7 6 -0.000937819 0.001375084 0.000002499 8 1 -0.000063072 0.000109710 -0.000009066 9 1 -0.000082683 0.000103040 0.000006141 10 6 -0.000937819 0.001375084 -0.000002499 11 1 -0.000063072 0.000109710 0.000009066 12 1 -0.000082683 0.000103040 -0.000006141 13 1 -0.000093817 0.000139022 0.000001212 14 1 -0.000093817 0.000139022 -0.000001212 15 6 0.001433462 -0.002006837 -0.000002063 16 1 0.000144785 -0.000212685 0.000004248 17 6 0.001433462 -0.002006837 0.000002063 18 1 0.000144785 -0.000212685 -0.000004248 19 6 0.000527793 -0.000705518 -0.000021054 20 6 0.000527793 -0.000705518 0.000021054 21 8 0.000133360 -0.000046125 0.000035130 22 8 0.000133360 -0.000046125 -0.000035130 23 8 0.000252707 -0.000205643 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006837 RMS 0.000595330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 68 Maximum DWI gradient std dev = 0.003359569 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 6.97300 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665807 2.408889 0.731177 2 6 0 -0.332039 1.839269 1.428100 3 6 0 -0.332039 1.839269 -1.428100 4 6 0 0.665807 2.408889 -0.731177 5 1 0 1.512458 2.853885 1.249338 6 1 0 1.512458 2.853885 -1.249338 7 6 0 -1.564809 1.254594 0.779970 8 1 0 -1.727996 0.240818 1.166015 9 1 0 -2.430233 1.824560 1.146623 10 6 0 -1.564809 1.254594 -0.779970 11 1 0 -1.727996 0.240818 -1.166015 12 1 0 -2.430233 1.824560 -1.146623 13 1 0 -0.300490 1.820228 -2.515892 14 1 0 -0.300490 1.820228 2.515892 15 6 0 1.441840 -0.762892 -0.669447 16 1 0 2.132448 -0.302104 -1.360835 17 6 0 1.441840 -0.762892 0.669447 18 1 0 2.132448 -0.302104 1.360835 19 6 0 0.271369 -1.550530 -1.132739 20 6 0 0.271369 -1.550530 1.132739 21 8 0 -0.106812 -1.795769 -2.244589 22 8 0 -0.106812 -1.795769 2.244589 23 8 0 -0.407304 -2.005204 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343824 0.000000 3 C 2.445943 2.856199 0.000000 4 C 1.462354 2.445943 1.343824 0.000000 5 H 1.087810 2.112716 3.405919 2.199382 0.000000 6 H 2.199382 3.405919 2.112716 1.087810 2.498676 7 C 2.512055 1.510510 2.595600 2.931144 3.499658 8 H 3.258820 2.138325 3.351593 3.745686 4.163605 9 H 3.177970 2.117041 3.321420 3.667837 4.076134 10 C 2.931144 2.595600 1.510510 2.512055 4.018133 11 H 3.745686 3.351593 2.138325 3.258820 4.812753 12 H 3.667837 3.321420 2.117041 3.177970 4.727044 13 H 3.438562 3.944164 1.088416 2.113163 4.304902 14 H 2.113163 1.088416 3.944164 3.438562 2.441185 15 C 3.553051 3.783860 3.239359 3.265920 4.094851 16 H 3.725189 4.293871 3.265532 3.145948 4.142180 17 C 3.265920 3.239359 3.783860 3.553051 3.663651 18 H 3.145948 3.265532 4.293871 3.725189 3.218243 19 C 4.393946 4.291006 3.455731 3.999229 5.158824 20 C 3.999229 3.455731 4.291006 4.393946 4.577419 21 O 5.208768 5.172318 3.732410 4.535031 6.037288 22 O 4.535031 3.732410 5.172318 5.208768 5.023131 23 O 4.601130 4.101842 4.101842 4.601130 5.371878 6 7 8 9 10 6 H 0.000000 7 C 4.018133 0.000000 8 H 4.812753 1.096997 0.000000 9 H 4.727044 1.099207 1.732557 0.000000 10 C 3.499658 1.559939 2.200279 2.187597 0.000000 11 H 4.163605 2.200279 2.332030 2.889580 1.096997 12 H 4.076134 2.187597 2.889580 2.293246 1.099207 13 H 2.441185 3.575073 4.253087 4.236725 2.220781 14 H 4.304902 2.220781 2.520809 2.531940 3.575073 15 C 3.663651 3.900128 3.797923 4.998597 3.622486 16 H 3.218243 4.547093 4.645725 5.623886 4.053445 17 C 4.094851 3.622486 3.361826 4.681405 3.900128 18 H 4.142180 4.053445 3.903299 5.038515 4.547093 19 C 4.577419 3.859887 3.534213 4.887267 3.371159 20 C 5.158824 3.371159 2.684678 4.323202 3.859887 21 O 5.023131 4.536344 4.290471 5.477717 3.684505 22 O 6.037288 3.684505 2.817667 4.439662 4.536344 23 O 5.371878 3.546047 2.854546 4.480411 3.546047 11 12 13 14 15 11 H 0.000000 12 H 1.732557 0.000000 13 H 2.520809 2.531940 0.000000 14 H 4.253087 4.236725 5.031783 0.000000 15 C 3.361826 4.681405 3.621820 4.455851 0.000000 16 H 3.903299 5.038515 3.428941 5.045046 1.080408 17 C 3.797923 4.998597 4.455851 3.621820 1.338894 18 H 4.645725 5.623886 5.045046 3.428941 2.193470 19 C 2.684678 4.323202 3.688108 5.000154 1.484929 20 C 3.534213 4.887267 5.000154 3.688108 2.288722 21 O 2.817667 4.439662 3.631329 5.981231 2.438489 22 O 4.290471 5.477717 5.981231 3.631329 3.457855 23 O 2.854546 4.480411 4.579853 4.579853 2.326119 16 17 18 19 20 16 H 0.000000 17 C 2.193470 0.000000 18 H 2.721670 1.080408 0.000000 19 C 2.252600 2.288722 3.352624 0.000000 20 C 3.352624 1.484929 2.252600 2.265479 0.000000 21 O 2.833079 3.457855 4.499377 1.199738 3.407273 22 O 4.499377 2.438489 2.833079 3.407273 1.199738 23 O 3.347052 2.326119 3.347052 1.396576 1.396576 21 22 23 21 O 0.000000 22 O 4.489177 0.000000 23 O 2.274277 2.274277 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1045290 0.7366048 0.6039460 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 783.1563896850 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.64D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000220 0.000234 0.000000 Rot= 1.000000 0.000000 0.000000 0.000091 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706509628 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.64D-02 6.95D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.54D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-07 9.20D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.38D-10 2.22D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.42D-13 6.76D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.49D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296621 0.000116604 0.000029878 2 6 -0.000769369 0.001086053 0.000017304 3 6 -0.000769369 0.001086053 -0.000017304 4 6 -0.000296621 0.000116604 -0.000029878 5 1 -0.000010601 -0.000022887 0.000000185 6 1 -0.000010601 -0.000022887 -0.000000185 7 6 -0.000859508 0.001256815 0.000001856 8 1 -0.000064101 0.000101644 -0.000007019 9 1 -0.000073780 0.000098282 0.000005384 10 6 -0.000859508 0.001256815 -0.000001856 11 1 -0.000064101 0.000101644 0.000007019 12 1 -0.000073780 0.000098282 -0.000005384 13 1 -0.000081741 0.000119677 0.000001318 14 1 -0.000081741 0.000119677 -0.000001318 15 6 0.001280675 -0.001809249 -0.000003503 16 1 0.000130156 -0.000197312 0.000005020 17 6 0.001280675 -0.001809249 0.000003503 18 1 0.000130156 -0.000197312 -0.000005020 19 6 0.000476763 -0.000621165 -0.000018410 20 6 0.000476763 -0.000621165 0.000018410 21 8 0.000164049 -0.000065097 0.000031202 22 8 0.000164049 -0.000065097 -0.000031202 23 8 0.000208156 -0.000126732 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001809249 RMS 0.000535373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000086 at pt 68 Maximum DWI gradient std dev = 0.003644002 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 7.25193 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663212 2.410001 0.731359 2 6 0 -0.339154 1.848885 1.428332 3 6 0 -0.339154 1.848885 -1.428332 4 6 0 0.663212 2.410001 -0.731359 5 1 0 1.511680 2.851596 1.249457 6 1 0 1.511680 2.851596 -1.249457 7 6 0 -1.572682 1.266071 0.779979 8 1 0 -1.735118 0.251681 1.165220 9 1 0 -2.438186 1.835504 1.147231 10 6 0 -1.572682 1.266071 -0.779979 11 1 0 -1.735118 0.251681 -1.165220 12 1 0 -2.438186 1.835504 -1.147231 13 1 0 -0.309327 1.832820 -2.516224 14 1 0 -0.309327 1.832820 2.516224 15 6 0 1.453589 -0.779254 -0.669339 16 1 0 2.147179 -0.322778 -1.360776 17 6 0 1.453589 -0.779254 0.669339 18 1 0 2.147179 -0.322778 1.360776 19 6 0 0.275652 -1.556112 -1.132729 20 6 0 0.275652 -1.556112 1.132729 21 8 0 -0.105621 -1.796331 -2.244548 22 8 0 -0.105621 -1.796331 2.244548 23 8 0 -0.406104 -2.005914 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343636 0.000000 3 C 2.446192 2.856664 0.000000 4 C 1.462719 2.446192 1.343636 0.000000 5 H 1.087810 2.112584 3.406107 2.199668 0.000000 6 H 2.199668 3.406107 2.112584 1.087810 2.498914 7 C 2.512003 1.510505 2.595746 2.931201 3.499655 8 H 3.255544 2.137524 3.350566 3.742639 4.160331 9 H 3.181456 2.117813 3.322595 3.671214 4.079747 10 C 2.931201 2.595746 1.510505 2.512003 4.018182 11 H 3.742639 3.350566 2.137524 3.255544 4.809566 12 H 3.671214 3.322595 2.117813 3.181456 4.730539 13 H 3.438861 3.944701 1.088419 2.112986 4.305151 14 H 2.112986 1.088419 3.944701 3.438861 2.441039 15 C 3.571834 3.810678 3.270644 3.286319 4.107095 16 H 3.747969 4.321701 3.301899 3.172760 4.158585 17 C 3.286319 3.270644 3.810678 3.571834 3.677361 18 H 3.172760 3.301899 4.321701 3.747969 3.239276 19 C 4.399441 4.304768 3.472661 4.005166 5.160472 20 C 4.005166 3.472661 4.304768 4.399441 4.579223 21 O 5.209640 5.179979 3.742772 4.535865 6.035475 22 O 4.535865 3.742772 5.179979 5.209640 5.020866 23 O 4.602024 4.111459 4.111459 4.602024 5.369771 6 7 8 9 10 6 H 0.000000 7 C 4.018182 0.000000 8 H 4.809566 1.097171 0.000000 9 H 4.730539 1.099194 1.732952 0.000000 10 C 3.499655 1.559957 2.199812 2.188033 0.000000 11 H 4.160331 2.199812 2.330440 2.889676 1.097171 12 H 4.079747 2.188033 2.889676 2.294461 1.099194 13 H 2.441039 3.575223 4.252754 4.237092 2.220769 14 H 4.305151 2.220769 2.521526 2.531045 3.575223 15 C 3.677361 3.929655 3.820509 5.028200 3.654300 16 H 3.239276 4.576531 4.667215 5.654543 4.086457 17 C 4.107095 3.654300 3.387710 4.712882 3.929655 18 H 4.158585 4.086457 3.929438 5.072412 4.576531 19 C 4.579223 3.878080 3.548505 4.905731 3.391974 20 C 5.160472 3.391974 2.704140 4.343753 3.878080 21 O 5.020866 4.547343 4.298387 5.489558 3.698044 22 O 6.035475 3.698044 2.831000 4.453671 4.547343 23 O 5.369771 3.560218 2.867186 4.494663 3.560218 11 12 13 14 15 11 H 0.000000 12 H 1.732952 0.000000 13 H 2.521526 2.531045 0.000000 14 H 4.252754 4.237092 5.032448 0.000000 15 C 3.387710 4.712882 3.652642 4.480917 0.000000 16 H 3.929438 5.072412 3.466424 5.070716 1.080520 17 C 3.820509 5.028200 4.480917 3.652642 1.338678 18 H 4.667215 5.654543 5.070716 3.466424 2.193354 19 C 2.704140 4.343753 3.706903 5.014172 1.485184 20 C 3.548505 4.905731 5.014172 3.706903 2.288775 21 O 2.831000 4.453671 3.645002 5.989756 2.438619 22 O 4.298387 5.489558 5.989756 3.645002 3.457790 23 O 2.867186 4.494663 4.590929 4.590929 2.326191 16 17 18 19 20 16 H 0.000000 17 C 2.193354 0.000000 18 H 2.721552 1.080520 0.000000 19 C 2.252938 2.288775 3.352803 0.000000 20 C 3.352803 1.485184 2.252938 2.265458 0.000000 21 O 2.833287 3.457790 4.499425 1.199673 3.407209 22 O 4.499425 2.438619 2.833287 3.407209 1.199673 23 O 3.347224 2.326191 3.347224 1.396491 1.396491 21 22 23 21 O 0.000000 22 O 4.489096 0.000000 23 O 2.274249 2.274249 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1017359 0.7315671 0.6013621 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.9536661117 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000222 0.000225 0.000000 Rot= 1.000000 0.000000 0.000000 0.000090 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706868577 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.68D-02 6.99D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.55D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.85D-07 9.35D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.32D-10 2.32D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.37D-13 6.54D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000280589 0.000102667 0.000026413 2 6 -0.000682551 0.000947185 0.000010778 3 6 -0.000682551 0.000947185 -0.000010778 4 6 -0.000280589 0.000102667 -0.000026413 5 1 -0.000010864 -0.000022372 -0.000000085 6 1 -0.000010864 -0.000022372 0.000000085 7 6 -0.000784698 0.001141296 0.000001420 8 1 -0.000064442 0.000094028 -0.000005475 9 1 -0.000065553 0.000092936 0.000004568 10 6 -0.000784698 0.001141296 -0.000001420 11 1 -0.000064442 0.000094028 0.000005475 12 1 -0.000065553 0.000092936 -0.000004568 13 1 -0.000071232 0.000102639 0.000001265 14 1 -0.000071232 0.000102639 -0.000001265 15 6 0.001144097 -0.001629808 -0.000005132 16 1 0.000116315 -0.000182800 0.000005856 17 6 0.001144097 -0.001629808 0.000005132 18 1 0.000116315 -0.000182800 -0.000005856 19 6 0.000430121 -0.000543357 -0.000015827 20 6 0.000430121 -0.000543358 0.000015827 21 8 0.000185689 -0.000076934 0.000027370 22 8 0.000185689 -0.000076934 -0.000027370 23 8 0.000167415 -0.000050959 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629808 RMS 0.000480423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.004085355 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 7.53086 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660479 2.411088 0.731529 2 6 0 -0.346192 1.858180 1.428530 3 6 0 -0.346192 1.858180 -1.428530 4 6 0 0.660479 2.411088 -0.731529 5 1 0 1.510807 2.849158 1.249567 6 1 0 1.510807 2.849158 -1.249567 7 6 0 -1.580691 1.277654 0.779989 8 1 0 -1.742931 0.262774 1.164500 9 1 0 -2.445995 1.847027 1.147777 10 6 0 -1.580691 1.277654 -0.779989 11 1 0 -1.742931 0.262774 -1.164500 12 1 0 -2.445995 1.847027 -1.147777 13 1 0 -0.317886 1.844771 -2.516501 14 1 0 -0.317886 1.844771 2.516501 15 6 0 1.465295 -0.795652 -0.669236 16 1 0 2.162110 -0.343941 -1.360724 17 6 0 1.465295 -0.795652 0.669236 18 1 0 2.162110 -0.343941 1.360724 19 6 0 0.279939 -1.561542 -1.132718 20 6 0 0.279939 -1.561542 1.132718 21 8 0 -0.104149 -1.797017 -2.244514 22 8 0 -0.104149 -1.797017 2.244514 23 8 0 -0.405088 -2.006130 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343468 0.000000 3 C 2.446415 2.857060 0.000000 4 C 1.463058 2.446415 1.343468 0.000000 5 H 1.087808 2.112466 3.406272 2.199933 0.000000 6 H 2.199933 3.406272 2.112466 1.087808 2.499134 7 C 2.511944 1.510497 2.595872 2.931246 3.499641 8 H 3.252553 2.136799 3.349627 3.739861 4.157335 9 H 3.184589 2.118518 3.323651 3.674253 4.083003 10 C 2.931246 2.595872 1.510497 2.511944 4.018219 11 H 3.739861 3.349627 2.136799 3.252553 4.806653 12 H 3.674253 3.323651 2.118518 3.184589 4.733689 13 H 3.439130 3.945156 1.088422 2.112827 4.305367 14 H 2.112827 1.088422 3.945156 3.439130 2.440909 15 C 3.590690 3.837308 3.301641 3.306780 4.119286 16 H 3.771287 4.349810 3.338490 3.200151 4.175368 17 C 3.306780 3.301641 3.837308 3.590690 3.691003 18 H 3.200151 3.338490 4.349810 3.771287 3.260742 19 C 4.404772 4.318162 3.489131 4.010929 5.161840 20 C 4.010929 3.489131 4.318162 4.404772 4.580717 21 O 5.210532 5.187514 3.752983 4.536731 6.033542 22 O 4.536731 3.752983 5.187514 5.210532 5.018461 23 O 4.602432 4.120322 4.120322 4.602432 5.367112 6 7 8 9 10 6 H 0.000000 7 C 4.018219 0.000000 8 H 4.806653 1.097339 0.000000 9 H 4.733689 1.099184 1.733331 0.000000 10 C 3.499641 1.559978 2.199396 2.188428 0.000000 11 H 4.157335 2.199396 2.329000 2.889772 1.097339 12 H 4.083003 2.188428 2.889772 2.295554 1.099184 13 H 2.440909 3.575353 4.252439 4.237427 2.220760 14 H 4.305367 2.220760 2.522177 2.530269 3.575353 15 C 3.691003 3.959404 3.843900 5.058011 3.686312 16 H 3.260742 4.606602 4.689798 5.685732 4.120119 17 C 4.119286 3.686312 3.414420 4.744570 3.959404 18 H 4.175368 4.120119 3.956760 5.106889 4.606602 19 C 4.580717 3.896335 3.563333 4.924400 3.412828 20 C 5.161840 3.412828 2.724177 4.364548 3.896335 21 O 5.018461 4.558662 4.306939 5.501903 3.711956 22 O 6.033542 3.711956 2.845132 4.468348 4.558662 23 O 5.367112 3.574026 2.879897 4.508826 3.574026 11 12 13 14 15 11 H 0.000000 12 H 1.733331 0.000000 13 H 2.522177 2.530269 0.000000 14 H 4.252439 4.237427 5.033003 0.000000 15 C 3.414420 4.744570 3.682928 4.505607 0.000000 16 H 3.956760 5.106889 3.503807 5.096441 1.080624 17 C 3.843900 5.058011 4.505607 3.682928 1.338472 18 H 4.689798 5.685732 5.096441 3.503807 2.193247 19 C 2.724177 4.364548 3.724945 5.027640 1.485419 20 C 3.563333 4.924400 5.027640 3.724945 2.288820 21 O 2.845132 4.468348 3.658180 5.997964 2.438727 22 O 4.306939 5.501903 5.997964 3.658180 3.457720 23 O 2.879897 4.508826 4.601067 4.601067 2.326255 16 17 18 19 20 16 H 0.000000 17 C 2.193247 0.000000 18 H 2.721447 1.080624 0.000000 19 C 2.253243 2.288820 3.352964 0.000000 20 C 3.352964 1.485419 2.253243 2.265437 0.000000 21 O 2.833451 3.457720 4.499455 1.199609 3.407150 22 O 4.499455 2.438727 2.833451 3.407150 1.199609 23 O 3.347378 2.326255 3.347378 1.396414 1.396414 21 22 23 21 O 0.000000 22 O 4.489029 0.000000 23 O 2.274233 2.274233 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0990096 0.7266017 0.5987900 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.7690677262 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.78D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000225 0.000216 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 23489 IAlg= 4 N= 215 NDim= 215 NE2= 3012564 trying DSYEV. SCF Done: E(RB3LYP) = -612.707190557 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.72D-02 7.01D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-04 2.09D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-07 9.52D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-10 2.41D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.31D-13 6.59D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.43D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000264684 0.000089447 0.000023238 2 6 -0.000600858 0.000816263 0.000006024 3 6 -0.000600858 0.000816263 -0.000006024 4 6 -0.000264684 0.000089447 -0.000023238 5 1 -0.000011135 -0.000021525 -0.000000308 6 1 -0.000011135 -0.000021525 0.000000308 7 6 -0.000713559 0.001029182 0.000001341 8 1 -0.000063792 0.000086733 -0.000004593 9 1 -0.000057682 0.000087366 0.000003737 10 6 -0.000713559 0.001029182 -0.000001341 11 1 -0.000063792 0.000086733 0.000004593 12 1 -0.000057682 0.000087366 -0.000003737 13 1 -0.000061779 0.000087038 0.000001056 14 1 -0.000061779 0.000087038 -0.000001056 15 6 0.001019194 -0.001462963 -0.000007033 16 1 0.000103003 -0.000168612 0.000006675 17 6 0.001019194 -0.001462963 0.000007033 18 1 0.000103003 -0.000168612 -0.000006675 19 6 0.000386625 -0.000470956 -0.000013596 20 6 0.000386625 -0.000470956 0.000013597 21 8 0.000198898 -0.000081630 0.000023727 22 8 0.000198899 -0.000081630 -0.000023727 23 8 0.000131537 0.000019312 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462963 RMS 0.000429160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 69 Maximum DWI gradient std dev = 0.004677694 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 7.80980 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657602 2.412134 0.731686 2 6 0 -0.353139 1.867091 1.428700 3 6 0 -0.353139 1.867091 -1.428700 4 6 0 0.657602 2.412134 -0.731686 5 1 0 1.509828 2.846564 1.249668 6 1 0 1.509828 2.846564 -1.249668 7 6 0 -1.588841 1.289327 0.780000 8 1 0 -1.751494 0.274088 1.163847 9 1 0 -2.453638 1.859152 1.148261 10 6 0 -1.588841 1.289327 -0.780000 11 1 0 -1.751494 0.274088 -1.163847 12 1 0 -2.453638 1.859152 -1.148261 13 1 0 -0.326153 1.856008 -2.516734 14 1 0 -0.326153 1.856008 2.516734 15 6 0 1.476979 -0.812097 -0.669139 16 1 0 2.177232 -0.365585 -1.360680 17 6 0 1.476979 -0.812097 0.669139 18 1 0 2.177232 -0.365585 1.360680 19 6 0 0.284231 -1.566794 -1.132709 20 6 0 0.284231 -1.566794 1.132709 21 8 0 -0.102411 -1.797795 -2.244491 22 8 0 -0.102411 -1.797795 2.244491 23 8 0 -0.404265 -2.005789 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343316 0.000000 3 C 2.446618 2.857401 0.000000 4 C 1.463373 2.446618 1.343316 0.000000 5 H 1.087807 2.112361 3.406416 2.200178 0.000000 6 H 2.200178 3.406416 2.112361 1.087807 2.499335 7 C 2.511879 1.510491 2.595983 2.931280 3.499619 8 H 3.249884 2.136165 3.348784 3.737383 4.154663 9 H 3.187340 2.119152 3.324588 3.676929 4.085870 10 C 2.931280 2.595983 1.510491 2.511879 4.018246 11 H 3.737383 3.348784 2.136165 3.249884 4.804052 12 H 3.676929 3.324588 2.119152 3.187340 4.736466 13 H 3.439373 3.945542 1.088425 2.112687 4.305556 14 H 2.112687 1.088425 3.945542 3.439373 2.440797 15 C 3.609620 3.863717 3.332313 3.327305 4.131429 16 H 3.795128 4.378157 3.375240 3.228100 4.192522 17 C 3.327305 3.332313 3.863717 3.609620 3.704578 18 H 3.228100 3.375240 4.378157 3.795128 3.282629 19 C 4.409902 4.331122 3.505055 4.016477 5.162900 20 C 4.016477 3.505055 4.331122 4.409902 4.581866 21 O 5.211406 5.194861 3.762946 4.537587 6.031462 22 O 4.537587 3.762946 5.194861 5.211406 5.015881 23 O 4.602278 4.128316 4.128316 4.602278 5.363837 6 7 8 9 10 6 H 0.000000 7 C 4.018246 0.000000 8 H 4.804052 1.097499 0.000000 9 H 4.736466 1.099177 1.733689 0.000000 10 C 3.499619 1.560001 2.199024 2.188782 0.000000 11 H 4.154663 2.199024 2.327694 2.889858 1.097499 12 H 4.085870 2.188782 2.889858 2.296521 1.099177 13 H 2.440797 3.575467 4.252146 4.237734 2.220755 14 H 4.305556 2.220755 2.522770 2.529609 3.575467 15 C 3.704578 3.989391 3.868162 5.088051 3.718538 16 H 3.282629 4.637300 4.713524 5.717447 4.154423 17 C 4.131429 3.718538 3.442030 4.776492 3.989391 18 H 4.192522 4.154423 3.985325 5.141939 4.637300 19 C 4.581866 3.914624 3.578714 4.943264 3.433690 20 C 5.162900 3.433690 2.744812 4.385576 3.914624 21 O 5.015881 4.570267 4.316126 5.514734 3.726195 22 O 6.031462 3.726195 2.860064 4.483665 4.570267 23 O 5.363837 3.587395 2.892647 4.522853 3.587395 11 12 13 14 15 11 H 0.000000 12 H 1.733689 0.000000 13 H 2.522770 2.529609 0.000000 14 H 4.252146 4.237734 5.033468 0.000000 15 C 3.442030 4.776492 3.712637 4.529884 0.000000 16 H 3.985325 5.141939 3.541027 5.122182 1.080721 17 C 3.868162 5.088051 4.529884 3.712637 1.338278 18 H 4.713524 5.717447 5.122182 3.541027 2.193147 19 C 2.744812 4.385576 3.742147 5.040493 1.485635 20 C 3.578714 4.943264 5.040493 3.742147 2.288858 21 O 2.860064 4.483665 3.670756 6.005796 2.438812 22 O 4.316126 5.514734 6.005796 3.670756 3.457645 23 O 2.892647 4.522853 4.610154 4.610154 2.326311 16 17 18 19 20 16 H 0.000000 17 C 2.193147 0.000000 18 H 2.721360 1.080721 0.000000 19 C 2.253515 2.288858 3.353110 0.000000 20 C 3.353110 1.485635 2.253515 2.265417 0.000000 21 O 2.833571 3.457645 4.499473 1.199547 3.407100 22 O 4.499473 2.438812 2.833571 3.407100 1.199547 23 O 3.347514 2.326311 3.347514 1.396342 1.396342 21 22 23 21 O 0.000000 22 O 4.488981 0.000000 23 O 2.274229 2.274229 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0963463 0.7217242 0.5962410 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.6050272473 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000229 0.000205 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707477723 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.23D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.77D-02 7.04D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-04 2.08D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-07 9.68D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.22D-10 2.49D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D-13 6.63D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.45D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247384 0.000074588 0.000020186 2 6 -0.000523929 0.000693038 0.000002528 3 6 -0.000523929 0.000693038 -0.000002528 4 6 -0.000247384 0.000074588 -0.000020186 5 1 -0.000011290 -0.000020675 -0.000000524 6 1 -0.000011290 -0.000020675 0.000000524 7 6 -0.000645706 0.000920657 0.000001628 8 1 -0.000061737 0.000079504 -0.000004329 9 1 -0.000050038 0.000081505 0.000002944 10 6 -0.000645706 0.000920657 -0.000001628 11 1 -0.000061737 0.000079504 0.000004329 12 1 -0.000050038 0.000081505 -0.000002944 13 1 -0.000053149 0.000072594 0.000000753 14 1 -0.000053149 0.000072594 -0.000000753 15 6 0.000902825 -0.001304755 -0.000009141 16 1 0.000090103 -0.000154329 0.000007386 17 6 0.000902825 -0.001304755 0.000009141 18 1 0.000090103 -0.000154329 -0.000007386 19 6 0.000345330 -0.000403201 -0.000011846 20 6 0.000345330 -0.000403201 0.000011846 21 8 0.000204290 -0.000079734 0.000020350 22 8 0.000204291 -0.000079734 -0.000020350 23 8 0.000101370 0.000081615 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304755 RMS 0.000380807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 35 Maximum DWI gradient std dev = 0.005384794 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 8.08873 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654592 2.413087 0.731832 2 6 0 -0.359988 1.875569 1.428848 3 6 0 -0.359988 1.875569 -1.428848 4 6 0 0.654592 2.413087 -0.731832 5 1 0 1.508758 2.843756 1.249758 6 1 0 1.508758 2.843756 -1.249758 7 6 0 -1.597141 1.301077 0.780013 8 1 0 -1.760829 0.285612 1.163242 9 1 0 -2.461107 1.871885 1.148690 10 6 0 -1.597141 1.301077 -0.780013 11 1 0 -1.760829 0.285612 -1.163242 12 1 0 -2.461107 1.871885 -1.148690 13 1 0 -0.334129 1.866477 -2.516930 14 1 0 -0.334129 1.866477 2.516930 15 6 0 1.488655 -0.828587 -0.669048 16 1 0 2.192534 -0.387680 -1.360646 17 6 0 1.488655 -0.828587 0.669048 18 1 0 2.192534 -0.387680 1.360646 19 6 0 0.288532 -1.571842 -1.132701 20 6 0 0.288532 -1.571842 1.132701 21 8 0 -0.100425 -1.798621 -2.244479 22 8 0 -0.100425 -1.798621 2.244479 23 8 0 -0.403634 -2.004838 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343179 0.000000 3 C 2.446802 2.857697 0.000000 4 C 1.463665 2.446802 1.343179 0.000000 5 H 1.087806 2.112267 3.406542 2.200404 0.000000 6 H 2.200404 3.406542 2.112267 1.087806 2.499516 7 C 2.511810 1.510489 2.596085 2.931304 3.499590 8 H 3.247541 2.135618 3.348022 3.735200 4.152323 9 H 3.189710 2.119718 3.325420 3.679245 4.088347 10 C 2.931304 2.596085 1.510489 2.511810 4.018263 11 H 3.735200 3.348022 2.135618 3.247541 4.801757 12 H 3.679245 3.325420 2.119718 3.189710 4.738873 13 H 3.439595 3.945874 1.088427 2.112564 4.305723 14 H 2.112564 1.088427 3.945874 3.439595 2.440703 15 C 3.628578 3.889873 3.362624 3.347844 4.143468 16 H 3.819428 4.406693 3.412084 3.256528 4.209981 17 C 3.347844 3.362624 3.889873 3.628578 3.718028 18 H 3.256528 3.412084 4.406693 3.819428 3.304849 19 C 4.414764 4.343588 3.520358 4.021735 5.163581 20 C 4.021735 3.520358 4.343588 4.414764 4.582593 21 O 5.212194 5.201959 3.772572 4.538352 6.029164 22 O 4.538352 3.772572 5.201959 5.212194 5.013043 23 O 4.601466 4.135345 4.135345 4.601466 5.359851 6 7 8 9 10 6 H 0.000000 7 C 4.018263 0.000000 8 H 4.801757 1.097646 0.000000 9 H 4.738873 1.099173 1.734031 0.000000 10 C 3.499590 1.560026 2.198682 2.189099 0.000000 11 H 4.152323 2.198682 2.326484 2.889928 1.097646 12 H 4.088347 2.189099 2.889928 2.297380 1.099173 13 H 2.440703 3.575572 4.251856 4.238023 2.220756 14 H 4.305723 2.220756 2.523307 2.529061 3.575572 15 C 3.718028 4.019625 3.893312 5.118335 3.750990 16 H 3.304849 4.668614 4.738398 5.749677 4.189352 17 C 4.143468 3.750990 3.470564 4.808662 4.019625 18 H 4.209981 4.189352 4.015143 5.177542 4.668614 19 C 4.582593 3.932925 3.594631 4.962310 3.454535 20 C 5.163581 3.454535 2.766035 4.406816 3.932925 21 O 5.013043 4.582121 4.325913 5.528022 3.740714 22 O 6.029164 3.740714 2.875768 4.499576 4.582121 23 O 5.359851 3.600272 2.905387 4.536703 3.600272 11 12 13 14 15 11 H 0.000000 12 H 1.734031 0.000000 13 H 2.523307 2.529061 0.000000 14 H 4.251856 4.238023 5.033861 0.000000 15 C 3.470564 4.808662 3.741735 4.553720 0.000000 16 H 4.015143 5.177542 3.578022 5.147897 1.080811 17 C 3.893312 5.118335 4.553720 3.741735 1.338096 18 H 4.738398 5.749677 5.147897 3.578022 2.193058 19 C 2.766035 4.406816 3.758435 5.052677 1.485832 20 C 3.594631 4.962310 5.052677 3.758435 2.288891 21 O 2.875768 4.499576 3.682633 6.013200 2.438878 22 O 4.325913 5.528022 6.013200 3.682633 3.457569 23 O 2.905387 4.536703 4.618100 4.618100 2.326360 16 17 18 19 20 16 H 0.000000 17 C 2.193058 0.000000 18 H 2.721292 1.080811 0.000000 19 C 2.253757 2.288891 3.353243 0.000000 20 C 3.353243 1.485832 2.253757 2.265402 0.000000 21 O 2.833650 3.457569 4.499482 1.199486 3.407060 22 O 4.499482 2.438878 2.833650 3.407060 1.199486 23 O 3.347633 2.326360 3.347633 1.396278 1.396278 21 22 23 21 O 0.000000 22 O 4.488957 0.000000 23 O 2.274235 2.274235 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0937412 0.7169530 0.5937289 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.4646493430 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.90D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000233 0.000193 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707731904 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-02 7.06D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.83D-07 9.84D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.22D-10 2.56D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.19D-13 6.62D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.50D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227669 0.000056008 0.000017336 2 6 -0.000453225 0.000580361 -0.000000101 3 6 -0.000453225 0.000580361 0.000000101 4 6 -0.000227669 0.000056008 -0.000017336 5 1 -0.000011245 -0.000020142 -0.000000761 6 1 -0.000011245 -0.000020142 0.000000761 7 6 -0.000580576 0.000815984 0.000002114 8 1 -0.000058158 0.000072198 -0.000004431 9 1 -0.000042729 0.000075090 0.000002239 10 6 -0.000580576 0.000815984 -0.000002114 11 1 -0.000058158 0.000072198 0.000004431 12 1 -0.000042729 0.000075090 -0.000002239 13 1 -0.000045363 0.000059533 0.000000452 14 1 -0.000045363 0.000059533 -0.000000452 15 6 0.000793836 -0.001153818 -0.000011235 16 1 0.000077668 -0.000140030 0.000008025 17 6 0.000793836 -0.001153818 0.000011235 18 1 0.000077668 -0.000140030 -0.000008025 19 6 0.000306050 -0.000340024 -0.000010543 20 6 0.000306050 -0.000340024 0.000010543 21 8 0.000202603 -0.000072056 0.000017366 22 8 0.000202603 -0.000072056 -0.000017366 23 8 0.000077616 0.000133795 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153818 RMS 0.000335262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 37 Maximum DWI gradient std dev = 0.006245076 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 8.36766 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651477 2.413855 0.731967 2 6 0 -0.366751 1.883596 1.428979 3 6 0 -0.366751 1.883596 -1.428979 4 6 0 0.651477 2.413855 -0.731967 5 1 0 1.507634 2.840617 1.249837 6 1 0 1.507634 2.840617 -1.249837 7 6 0 -1.605598 1.312886 0.780026 8 1 0 -1.770892 0.297312 1.162659 9 1 0 -2.468423 1.885170 1.149082 10 6 0 -1.605598 1.312886 -0.780026 11 1 0 -1.770892 0.297312 -1.162659 12 1 0 -2.468423 1.885170 -1.149082 13 1 0 -0.341847 1.876187 -2.517099 14 1 0 -0.341847 1.876187 2.517099 15 6 0 1.500336 -0.845110 -0.668964 16 1 0 2.207999 -0.410192 -1.360623 17 6 0 1.500336 -0.845110 0.668964 18 1 0 2.207999 -0.410192 1.360623 19 6 0 0.292845 -1.576655 -1.132697 20 6 0 0.292845 -1.576655 1.132697 21 8 0 -0.098216 -1.799442 -2.244479 22 8 0 -0.098216 -1.799442 2.244479 23 8 0 -0.403183 -2.003239 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343052 0.000000 3 C 2.446968 2.857959 0.000000 4 C 1.463934 2.446968 1.343052 0.000000 5 H 1.087806 2.112180 3.406651 2.200609 0.000000 6 H 2.200609 3.406651 2.112180 1.087806 2.499673 7 C 2.511738 1.510494 2.596181 2.931321 3.499557 8 H 3.245477 2.135142 3.347312 3.733260 4.150269 9 H 3.191750 2.120229 3.326173 3.681254 4.090485 10 C 2.931321 2.596181 1.510494 2.511738 4.018274 11 H 3.733260 3.347312 2.135142 3.245477 4.799716 12 H 3.681254 3.326173 2.120229 3.191750 4.740962 13 H 3.439798 3.946164 1.088430 2.112457 4.305869 14 H 2.112457 1.088430 3.946164 3.439798 2.440627 15 C 3.647468 3.915766 3.392562 3.368291 4.155290 16 H 3.844079 4.435391 3.448982 3.285303 4.227621 17 C 3.368291 3.392562 3.915766 3.647468 3.731227 18 H 3.285303 3.448982 4.435391 3.844079 3.327243 19 C 4.419249 4.355524 3.534995 4.026583 5.163766 20 C 4.026583 3.534995 4.355524 4.419249 4.582765 21 O 5.212786 5.208760 3.781788 4.538899 6.026537 22 O 4.538899 3.781788 5.208760 5.212786 5.009812 23 O 4.599870 4.141352 4.141352 4.599870 5.355022 6 7 8 9 10 6 H 0.000000 7 C 4.018274 0.000000 8 H 4.799716 1.097780 0.000000 9 H 4.740962 1.099172 1.734367 0.000000 10 C 3.499557 1.560053 2.198349 2.189391 0.000000 11 H 4.150269 2.198349 2.325319 2.889981 1.097780 12 H 4.090485 2.189391 2.889981 2.298163 1.099172 13 H 2.440627 3.575669 4.251545 4.238312 2.220765 14 H 4.305869 2.220765 2.523791 2.528612 3.575669 15 C 3.731227 4.050105 3.919299 5.148862 3.783664 16 H 3.327243 4.700522 4.764357 5.782407 4.224881 17 C 4.155290 3.783664 3.499971 4.841074 4.050105 18 H 4.227621 4.224881 4.046150 5.213671 4.700522 19 C 4.582765 3.951208 3.611014 4.981501 3.475329 20 C 5.163766 3.475329 2.787770 4.428217 3.951208 21 O 5.009812 4.594172 4.336221 5.541706 3.755450 22 O 6.026537 3.755450 2.892154 4.515988 4.594172 23 O 5.355022 3.612607 2.918037 4.550311 3.612607 11 12 13 14 15 11 H 0.000000 12 H 1.734367 0.000000 13 H 2.523791 2.528612 0.000000 14 H 4.251545 4.238312 5.034198 0.000000 15 C 3.499971 4.841074 3.770238 4.577127 0.000000 16 H 4.046150 5.213671 3.614786 5.173584 1.080894 17 C 3.919299 5.148862 4.577127 3.770238 1.337928 18 H 4.764357 5.782407 5.173584 3.614786 2.192981 19 C 2.787770 4.428217 3.773794 5.064184 1.486016 20 C 3.611014 4.981501 5.064184 3.773794 2.288925 21 O 2.892154 4.515988 3.693768 6.020152 2.438928 22 O 4.336221 5.541706 6.020152 3.693768 3.457495 23 O 2.918037 4.550311 4.624877 4.624877 2.326406 16 17 18 19 20 16 H 0.000000 17 C 2.192981 0.000000 18 H 2.721247 1.080894 0.000000 19 C 2.253975 2.288925 3.353371 0.000000 20 C 3.353371 1.486016 2.253975 2.265393 0.000000 21 O 2.833698 3.457495 4.499490 1.199426 3.407034 22 O 4.499490 2.438928 2.833698 3.407034 1.199426 23 O 3.347741 2.326406 3.347741 1.396220 1.396220 21 22 23 21 O 0.000000 22 O 4.488959 0.000000 23 O 2.274253 2.274253 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0911899 0.7123097 0.5912702 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.3518331803 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.95D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000238 0.000177 0.000000 Rot= 1.000000 0.000000 0.000000 0.000090 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.707955064 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-02 7.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-07 9.99D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.28D-10 2.63D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.23D-13 6.56D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205663 0.000033207 0.000014954 2 6 -0.000390454 0.000481365 -0.000002193 3 6 -0.000390454 0.000481365 0.000002193 4 6 -0.000205663 0.000033207 -0.000014954 5 1 -0.000011007 -0.000020095 -0.000001026 6 1 -0.000011007 -0.000020095 0.000001026 7 6 -0.000518014 0.000716057 0.000002575 8 1 -0.000053357 0.000064856 -0.000004551 9 1 -0.000036002 0.000067993 0.000001651 10 6 -0.000518014 0.000716057 -0.000002575 11 1 -0.000053357 0.000064856 0.000004551 12 1 -0.000036002 0.000067993 -0.000001651 13 1 -0.000038539 0.000048250 0.000000240 14 1 -0.000038539 0.000048250 -0.000000240 15 6 0.000692714 -0.001011451 -0.000013016 16 1 0.000065856 -0.000126024 0.000008656 17 6 0.000692714 -0.001011451 0.000013016 18 1 0.000065856 -0.000126024 -0.000008656 19 6 0.000269281 -0.000281943 -0.000009543 20 6 0.000269281 -0.000281943 0.000009543 21 8 0.000194876 -0.000059492 0.000014934 22 8 0.000194876 -0.000059492 -0.000014934 23 8 0.000060621 0.000174554 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011451 RMS 0.000292935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 41 Maximum DWI gradient std dev = 0.007345912 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 8.64658 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648298 2.414311 0.732091 2 6 0 -0.373460 1.891185 1.429097 3 6 0 -0.373460 1.891185 -1.429097 4 6 0 0.648298 2.414311 -0.732091 5 1 0 1.506510 2.836996 1.249904 6 1 0 1.506510 2.836996 -1.249904 7 6 0 -1.614214 1.324723 0.780040 8 1 0 -1.781583 0.309138 1.162079 9 1 0 -2.475629 1.898895 1.149451 10 6 0 -1.614214 1.324723 -0.780040 11 1 0 -1.781583 0.309138 -1.162079 12 1 0 -2.475629 1.898895 -1.149451 13 1 0 -0.349374 1.885212 -2.517247 14 1 0 -0.349374 1.885212 2.517247 15 6 0 1.512033 -0.861649 -0.668886 16 1 0 2.223616 -0.433080 -1.360610 17 6 0 1.512033 -0.861649 0.668886 18 1 0 2.223616 -0.433080 1.360610 19 6 0 0.297173 -1.581200 -1.132697 20 6 0 0.297173 -1.581200 1.132697 21 8 0 -0.095815 -1.800187 -2.244492 22 8 0 -0.095815 -1.800187 2.244492 23 8 0 -0.402888 -2.000963 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342932 0.000000 3 C 2.447118 2.858195 0.000000 4 C 1.464182 2.447118 1.342932 0.000000 5 H 1.087806 2.112097 3.406742 2.200794 0.000000 6 H 2.200794 3.406742 2.112097 1.087806 2.499808 7 C 2.511664 1.510505 2.596273 2.931330 3.499522 8 H 3.243604 2.134709 3.346622 3.731481 4.148414 9 H 3.193550 2.120702 3.326873 3.683039 4.092378 10 C 2.931330 2.596273 1.510505 2.511664 4.018278 11 H 3.731481 3.346622 2.134709 3.243604 4.797841 12 H 3.683039 3.326873 2.120702 3.193550 4.742823 13 H 3.439984 3.946422 1.088432 2.112363 4.305998 14 H 2.112363 1.088432 3.946422 3.439984 2.440565 15 C 3.666154 3.941410 3.422148 3.388502 4.166744 16 H 3.868935 4.464245 3.485929 3.314257 4.245282 17 C 3.388502 3.422148 3.941410 3.666154 3.744006 18 H 3.314257 3.485929 4.464245 3.868935 3.349610 19 C 4.423215 4.366921 3.548952 4.030867 5.163307 20 C 4.030867 3.548952 4.366921 4.423215 4.582214 21 O 5.213036 5.215226 3.790539 4.539059 6.023431 22 O 4.539059 3.790539 5.215226 5.213036 5.006008 23 O 4.597346 4.146324 4.146324 4.597346 5.349196 6 7 8 9 10 6 H 0.000000 7 C 4.018278 0.000000 8 H 4.797841 1.097898 0.000000 9 H 4.742823 1.099170 1.734702 0.000000 10 C 3.499522 1.560080 2.198011 2.189668 0.000000 11 H 4.148414 2.198011 2.324157 2.890017 1.097898 12 H 4.092378 2.189668 2.890017 2.298902 1.099170 13 H 2.440565 3.575761 4.251196 4.238611 2.220778 14 H 4.305998 2.220778 2.524225 2.528243 3.575761 15 C 3.744006 4.080812 3.946020 5.179614 3.816542 16 H 3.349610 4.732990 4.791290 5.815619 4.260970 17 C 4.166744 3.816542 3.530139 4.873704 4.080812 18 H 4.245282 4.260970 4.078225 5.250295 4.732990 19 C 4.582214 3.969427 3.627754 5.000770 3.496020 20 C 5.163307 3.496020 2.809887 4.449694 3.969427 21 O 5.006008 4.606343 4.346929 5.555680 3.770308 22 O 6.023431 3.770308 2.909069 4.532752 4.606343 23 O 5.349196 3.624356 2.930493 4.563594 3.624356 11 12 13 14 15 11 H 0.000000 12 H 1.734702 0.000000 13 H 2.524225 2.528243 0.000000 14 H 4.251196 4.238611 5.034494 0.000000 15 C 3.530139 4.873704 3.798225 4.600166 0.000000 16 H 4.078225 5.250295 3.651378 5.199282 1.080974 17 C 3.946020 5.179614 4.600166 3.798225 1.337773 18 H 4.791290 5.815619 5.199282 3.651378 2.192916 19 C 2.809887 4.449694 3.788273 5.075049 1.486189 20 C 3.627754 5.000770 5.075049 3.788273 2.288961 21 O 2.909069 4.532752 3.704167 6.026659 2.438968 22 O 4.346929 5.555680 6.026659 3.704167 3.457427 23 O 2.930493 4.563594 4.630524 4.630524 2.326449 16 17 18 19 20 16 H 0.000000 17 C 2.192916 0.000000 18 H 2.721221 1.080974 0.000000 19 C 2.254176 2.288961 3.353497 0.000000 20 C 3.353497 1.486189 2.254176 2.265394 0.000000 21 O 2.833724 3.457427 4.499501 1.199368 3.407022 22 O 4.499501 2.438968 2.833724 3.407022 1.199368 23 O 3.347841 2.326449 3.347841 1.396169 1.396169 21 22 23 21 O 0.000000 22 O 4.488985 0.000000 23 O 2.274280 2.274280 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0886887 0.7078181 0.5888834 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.2711367140 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.00D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000242 0.000158 0.000000 Rot= 1.000000 0.000000 0.000000 0.000092 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708149562 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.93D-02 7.08D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-10 2.69D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.30D-13 6.65D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000182617 0.000007690 0.000013285 2 6 -0.000336244 0.000397109 -0.000004047 3 6 -0.000336244 0.000397109 0.000004047 4 6 -0.000182617 0.000007690 -0.000013285 5 1 -0.000010672 -0.000020491 -0.000001312 6 1 -0.000010672 -0.000020491 0.000001312 7 6 -0.000458640 0.000622497 0.000002862 8 1 -0.000047948 0.000057662 -0.000004420 9 1 -0.000030079 0.000060422 0.000001188 10 6 -0.000458640 0.000622497 -0.000002862 11 1 -0.000047948 0.000057662 0.000004420 12 1 -0.000030079 0.000060422 -0.000001188 13 1 -0.000032712 0.000038919 0.000000150 14 1 -0.000032712 0.000038919 -0.000000150 15 6 0.000600695 -0.000880261 -0.000014387 16 1 0.000054847 -0.000112733 0.000009338 17 6 0.000600695 -0.000880261 0.000014387 18 1 0.000054847 -0.000112733 -0.000009338 19 6 0.000235759 -0.000229653 -0.000008701 20 6 0.000235759 -0.000229653 0.000008701 21 8 0.000182523 -0.000043022 0.000013198 22 8 0.000182523 -0.000043022 -0.000013198 23 8 0.000050175 0.000203724 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880261 RMS 0.000254410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 47 Maximum DWI gradient std dev = 0.008778821 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 8.92551 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645095 2.414320 0.732204 2 6 0 -0.380152 1.898358 1.429205 3 6 0 -0.380152 1.898358 -1.429205 4 6 0 0.645095 2.414320 -0.732204 5 1 0 1.505436 2.832727 1.249961 6 1 0 1.505436 2.832727 -1.249961 7 6 0 -1.622986 1.336545 0.780052 8 1 0 -1.792789 0.321024 1.161490 9 1 0 -2.482774 1.912923 1.149812 10 6 0 -1.622986 1.336545 -0.780052 11 1 0 -1.792789 0.321024 -1.161490 12 1 0 -2.482774 1.912923 -1.149812 13 1 0 -0.356788 1.893650 -2.517379 14 1 0 -0.356788 1.893650 2.517379 15 6 0 1.523757 -0.878186 -0.668816 16 1 0 2.239378 -0.456306 -1.360604 17 6 0 1.523757 -0.878186 0.668816 18 1 0 2.239378 -0.456306 1.360604 19 6 0 0.301522 -1.585440 -1.132702 20 6 0 0.301522 -1.585440 1.132702 21 8 0 -0.093260 -1.800770 -2.244515 22 8 0 -0.093260 -1.800770 2.244515 23 8 0 -0.402711 -1.997998 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342818 0.000000 3 C 2.447252 2.858410 0.000000 4 C 1.464409 2.447252 1.342818 0.000000 5 H 1.087806 2.112018 3.406819 2.200961 0.000000 6 H 2.200961 3.406819 2.112018 1.087806 2.499921 7 C 2.511589 1.510519 2.596360 2.931333 3.499485 8 H 3.241829 2.134290 3.345926 3.729778 4.146657 9 H 3.195209 2.121153 3.327545 3.684691 4.094129 10 C 2.931333 2.596360 1.510519 2.511589 4.018275 11 H 3.729778 3.345926 2.134290 3.241829 4.796043 12 H 3.684691 3.327545 2.121153 3.195209 4.744551 13 H 3.440154 3.946656 1.088435 2.112277 4.306111 14 H 2.112277 1.088435 3.946656 3.440154 2.440511 15 C 3.684495 3.966832 3.451414 3.408323 4.177669 16 H 3.893851 4.493263 3.522937 3.343219 4.262799 17 C 3.408323 3.451414 3.966832 3.684495 3.756187 18 H 3.343219 3.522937 4.493263 3.893851 3.371742 19 C 4.426511 4.377772 3.562224 4.034418 5.162043 20 C 4.034418 3.562224 4.377772 4.426511 4.580760 21 O 5.212774 5.221309 3.798761 4.538639 6.019675 22 O 4.538639 3.798761 5.221309 5.212774 5.001426 23 O 4.593754 4.150268 4.150268 4.593754 5.342221 6 7 8 9 10 6 H 0.000000 7 C 4.018275 0.000000 8 H 4.796043 1.098003 0.000000 9 H 4.744551 1.099168 1.735039 0.000000 10 C 3.499485 1.560105 2.197658 2.189937 0.000000 11 H 4.146657 2.197658 2.322979 2.890041 1.098003 12 H 4.094129 2.189937 2.890041 2.299624 1.099168 13 H 2.440511 3.575846 4.250803 4.238925 2.220794 14 H 4.306111 2.220794 2.524616 2.527930 3.575846 15 C 3.756187 4.111720 3.973361 5.210565 3.849597 16 H 3.371742 4.765981 4.819083 5.849286 4.297581 17 C 4.177669 3.849597 3.560942 4.906520 4.111720 18 H 4.262799 4.297581 4.111235 5.287381 4.765981 19 C 4.580760 3.987525 3.644730 5.020032 3.516545 20 C 5.162043 3.516545 2.832238 4.471146 3.987525 21 O 5.001426 4.618530 4.357898 5.569808 3.785163 22 O 6.019675 3.785163 2.926321 4.549689 4.618530 23 O 5.342221 3.635482 2.942658 4.576465 3.635482 11 12 13 14 15 11 H 0.000000 12 H 1.735039 0.000000 13 H 2.524616 2.527930 0.000000 14 H 4.250803 4.238925 5.034758 0.000000 15 C 3.560942 4.906520 3.825795 4.622917 0.000000 16 H 4.111235 5.287381 3.687884 5.225047 1.081049 17 C 3.973361 5.210565 4.622917 3.825795 1.337631 18 H 4.819083 5.849286 5.225047 3.687884 2.192861 19 C 2.832238 4.471146 3.801943 5.085325 1.486357 20 C 3.644730 5.020032 5.085325 3.801943 2.289002 21 O 2.926321 4.549689 3.713845 6.032729 2.439003 22 O 4.357898 5.569808 6.032729 3.713845 3.457369 23 O 2.942658 4.576465 4.635108 4.635108 2.326494 16 17 18 19 20 16 H 0.000000 17 C 2.192861 0.000000 18 H 2.721209 1.081049 0.000000 19 C 2.254367 2.289002 3.353626 0.000000 20 C 3.353626 1.486357 2.254367 2.265403 0.000000 21 O 2.833740 3.457369 4.499519 1.199312 3.407024 22 O 4.499519 2.439003 2.833740 3.407024 1.199312 23 O 3.347938 2.326494 3.347938 1.396123 1.396123 21 22 23 21 O 0.000000 22 O 4.489030 0.000000 23 O 2.274315 2.274315 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0862355 0.7035036 0.5865884 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 775.2275764000 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.00D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000245 0.000134 0.000000 Rot= 1.000000 0.000000 0.000000 0.000094 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708318199 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.99D-02 7.09D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-04 2.20D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.81D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.44D-10 2.74D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.38D-13 6.86D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.72D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.000160334 -0.000017787 0.000012400 2 6 -0.000290060 0.000326441 -0.000005818 3 6 -0.000290060 0.000326441 0.000005818 4 6 -0.000160334 -0.000017787 -0.000012400 5 1 -0.000010378 -0.000021142 -0.000001602 6 1 -0.000010378 -0.000021142 0.000001602 7 6 -0.000403642 0.000537018 0.000002943 8 1 -0.000042585 0.000050806 -0.000003954 9 1 -0.000025030 0.000052849 0.000000829 10 6 -0.000403642 0.000537018 -0.000002943 11 1 -0.000042585 0.000050806 0.000003954 12 1 -0.000025030 0.000052849 -0.000000829 13 1 -0.000027792 0.000031363 0.000000160 14 1 -0.000027792 0.000031363 -0.000000160 15 6 0.000519052 -0.000762879 -0.000015457 16 1 0.000044818 -0.000100681 0.000010115 17 6 0.000519052 -0.000762879 0.000015457 18 1 0.000044818 -0.000100681 -0.000010115 19 6 0.000206046 -0.000183530 -0.000007936 20 6 0.000206046 -0.000183530 0.000007936 21 8 0.000167195 -0.000023723 0.000012228 22 8 0.000167195 -0.000023723 -0.000012228 23 8 0.000045418 0.000222526 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762879 RMS 0.000220206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 16 Maximum DWI gradient std dev = 0.010630855 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 9.20443 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641897 2.413765 0.732308 2 6 0 -0.386859 1.905114 1.429303 3 6 0 -0.386859 1.905114 -1.429303 4 6 0 0.641897 2.413765 -0.732308 5 1 0 1.504445 2.827675 1.250009 6 1 0 1.504445 2.827675 -1.250009 7 6 0 -1.631907 1.348292 0.780064 8 1 0 -1.804415 0.332899 1.160893 9 1 0 -2.489894 1.927120 1.150171 10 6 0 -1.631907 1.348292 -0.780064 11 1 0 -1.804415 0.332899 -1.160893 12 1 0 -2.489894 1.927120 -1.150171 13 1 0 -0.364148 1.901562 -2.517498 14 1 0 -0.364148 1.901562 2.517498 15 6 0 1.535529 -0.894715 -0.668751 16 1 0 2.255291 -0.479856 -1.360602 17 6 0 1.535529 -0.894715 0.668751 18 1 0 2.255291 -0.479856 1.360602 19 6 0 0.305897 -1.589334 -1.132710 20 6 0 0.305897 -1.589334 1.132710 21 8 0 -0.090595 -1.801083 -2.244544 22 8 0 -0.090595 -1.801083 2.244544 23 8 0 -0.402612 -1.994337 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342708 0.000000 3 C 2.447371 2.858605 0.000000 4 C 1.464617 2.447371 1.342708 0.000000 5 H 1.087807 2.111940 3.406884 2.201112 0.000000 6 H 2.201112 3.406884 2.111940 1.087807 2.500018 7 C 2.511513 1.510532 2.596439 2.931329 3.499447 8 H 3.240082 2.133863 3.345212 3.728091 4.144925 9 H 3.196802 2.121593 3.328201 3.686281 4.095816 10 C 2.931329 2.596439 1.510532 2.511513 4.018267 11 H 3.728091 3.345212 2.133863 3.240082 4.794258 12 H 3.686281 3.328201 2.121593 3.196802 4.746220 13 H 3.440308 3.946867 1.088438 2.112198 4.306208 14 H 2.112198 1.088438 3.946867 3.440308 2.440461 15 C 3.702376 3.992048 3.480382 3.427632 4.187935 16 H 3.918719 4.522456 3.560022 3.372067 4.280049 17 C 3.427632 3.480382 3.992048 3.702376 3.767627 18 H 3.372067 3.560022 4.522456 3.918719 3.393488 19 C 4.428995 4.388051 3.574779 4.037081 5.159829 20 C 4.037081 3.574779 4.388051 4.428995 4.578236 21 O 5.211827 5.226933 3.806349 4.537439 6.015103 22 O 4.537439 3.806349 5.226933 5.211827 4.995864 23 O 4.588969 4.153177 4.153177 4.588969 5.333966 6 7 8 9 10 6 H 0.000000 7 C 4.018267 0.000000 8 H 4.794258 1.098096 0.000000 9 H 4.746220 1.099164 1.735378 0.000000 10 C 3.499447 1.560127 2.197293 2.190202 0.000000 11 H 4.144925 2.197293 2.321787 2.890059 1.098096 12 H 4.095816 2.190202 2.890059 2.300341 1.099164 13 H 2.440461 3.575924 4.250369 4.239250 2.220810 14 H 4.306208 2.220810 2.524965 2.527654 3.575924 15 C 3.767627 4.142801 4.001233 5.241685 3.882799 16 H 3.393488 4.799468 4.847652 5.883392 4.334682 17 C 4.187935 3.882799 3.592279 4.939489 4.142801 18 H 4.280049 4.334682 4.145078 5.324903 4.799468 19 C 4.578236 4.005426 3.661832 5.039191 3.536820 20 C 5.159829 3.536820 2.854679 4.492461 4.005426 21 O 4.995864 4.630601 4.368989 5.583926 3.799857 22 O 6.015103 3.799857 2.943698 4.566595 4.630601 23 O 5.333966 3.645935 2.954447 4.588842 3.645935 11 12 13 14 15 11 H 0.000000 12 H 1.735378 0.000000 13 H 2.524965 2.527654 0.000000 14 H 4.250369 4.239250 5.034995 0.000000 15 C 3.592279 4.939489 3.853025 4.645441 0.000000 16 H 4.145078 5.324903 3.724382 5.250931 1.081122 17 C 4.001233 5.241685 4.645441 3.853025 1.337502 18 H 4.847652 5.883392 5.250931 3.724382 2.192816 19 C 2.854679 4.492461 3.814833 5.095030 1.486522 20 C 3.661832 5.039191 5.095030 3.814833 2.289051 21 O 2.943698 4.566595 3.722757 6.038332 2.439038 22 O 4.368989 5.583926 6.038332 3.722757 3.457321 23 O 2.954447 4.588842 4.638675 4.638675 2.326540 16 17 18 19 20 16 H 0.000000 17 C 2.192816 0.000000 18 H 2.721205 1.081122 0.000000 19 C 2.254554 2.289051 3.353757 0.000000 20 C 3.353757 1.486522 2.254554 2.265421 0.000000 21 O 2.833757 3.457321 4.499545 1.199257 3.407036 22 O 4.499545 2.439038 2.833757 3.407036 1.199257 23 O 3.348036 2.326540 3.348036 1.396082 1.396082 21 22 23 21 O 0.000000 22 O 4.489088 0.000000 23 O 2.274353 2.274353 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0838309 0.6993933 0.5844063 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.2266342558 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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= -0.000247 0.000104 0.000000 Rot= 1.000000 0.000000 0.000000 0.000095 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708464114 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.05D-02 7.10D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-04 2.23D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-10 2.79D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-13 7.06D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.83D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000140489 -0.000040437 0.000012193 2 6 -0.000250850 0.000267150 -0.000007477 3 6 -0.000250850 0.000267150 0.000007477 4 6 -0.000140489 -0.000040437 -0.000012193 5 1 -0.000010250 -0.000021802 -0.000001883 6 1 -0.000010250 -0.000021802 0.000001883 7 6 -0.000354135 0.000460497 0.000002885 8 1 -0.000037724 0.000044386 -0.000003234 9 1 -0.000020793 0.000045723 0.000000543 10 6 -0.000354135 0.000460497 -0.000002885 11 1 -0.000037724 0.000044386 0.000003234 12 1 -0.000020793 0.000045723 -0.000000543 13 1 -0.000023646 0.000025232 0.000000215 14 1 -0.000023646 0.000025232 -0.000000215 15 6 0.000448703 -0.000661317 -0.000016373 16 1 0.000035824 -0.000090312 0.000011019 17 6 0.000448704 -0.000661317 0.000016373 18 1 0.000035824 -0.000090312 -0.000011019 19 6 0.000180406 -0.000143418 -0.000007244 20 6 0.000180406 -0.000143419 0.000007244 21 8 0.000150555 -0.000002605 0.000012016 22 8 0.000150555 -0.000002605 -0.000012016 23 8 0.000044794 0.000233809 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661317 RMS 0.000190642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.012997510 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 9.48335 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638707 2.412570 0.732404 2 6 0 -0.393593 1.911423 1.429390 3 6 0 -0.393593 1.911423 -1.429390 4 6 0 0.638707 2.412570 -0.732404 5 1 0 1.503533 2.821768 1.250052 6 1 0 1.503533 2.821768 -1.250052 7 6 0 -1.640960 1.359876 0.780074 8 1 0 -1.816388 0.344667 1.160300 9 1 0 -2.497001 1.941347 1.150526 10 6 0 -1.640960 1.359876 -0.780074 11 1 0 -1.816388 0.344667 -1.160300 12 1 0 -2.497001 1.941347 -1.150526 13 1 0 -0.371481 1.908945 -2.517603 14 1 0 -0.371481 1.908945 2.517603 15 6 0 1.547376 -0.911246 -0.668692 16 1 0 2.271386 -0.503758 -1.360602 17 6 0 1.547376 -0.911246 0.668692 18 1 0 2.271386 -0.503758 1.360602 19 6 0 0.310302 -1.592831 -1.132722 20 6 0 0.310302 -1.592831 1.132722 21 8 0 -0.087869 -1.801000 -2.244575 22 8 0 -0.087869 -1.801000 2.244575 23 8 0 -0.402559 -1.989955 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342602 0.000000 3 C 2.447478 2.858781 0.000000 4 C 1.464808 2.447478 1.342602 0.000000 5 H 1.087808 2.111866 3.406938 2.201249 0.000000 6 H 2.201249 3.406938 2.111866 1.087808 2.500104 7 C 2.511437 1.510543 2.596509 2.931320 3.499406 8 H 3.238334 2.133420 3.344483 3.726398 4.143182 9 H 3.198366 2.122024 3.328842 3.687837 4.097477 10 C 2.931320 2.596509 1.510543 2.511437 4.018255 11 H 3.726398 3.344483 2.133420 3.238334 4.792463 12 H 3.687837 3.328842 2.122024 3.198366 4.747861 13 H 3.440446 3.947056 1.088440 2.112121 4.306292 14 H 2.112121 1.088440 3.947056 3.440446 2.440412 15 C 3.719745 4.017060 3.509057 3.446373 4.197487 16 H 3.943512 4.551843 3.597214 3.400771 4.297003 17 C 3.446373 3.509057 4.017060 3.719745 3.778267 18 H 3.400771 3.597214 4.551843 3.943512 3.414813 19 C 4.430550 4.397691 3.586541 4.038730 5.156559 20 C 4.038730 3.586541 4.397691 4.430550 4.574522 21 O 5.210038 5.231977 3.813146 4.535278 6.009573 22 O 4.535278 3.813146 5.231977 5.210038 4.989151 23 O 4.582889 4.154996 4.154996 4.582889 5.324331 6 7 8 9 10 6 H 0.000000 7 C 4.018255 0.000000 8 H 4.792463 1.098179 0.000000 9 H 4.747861 1.099159 1.735718 0.000000 10 C 3.499406 1.560147 2.196924 2.190463 0.000000 11 H 4.143182 2.196924 2.320600 2.890076 1.098179 12 H 4.097477 2.190463 2.890076 2.301052 1.099159 13 H 2.440412 3.575993 4.249905 4.239582 2.220825 14 H 4.306292 2.220825 2.525271 2.527407 3.575993 15 C 3.778267 4.174015 4.029570 5.272933 3.916106 16 H 3.414813 4.833433 4.876953 5.917924 4.372253 17 C 4.197487 3.916106 3.624072 4.972568 4.174015 18 H 4.297003 4.372253 4.179694 5.362853 4.833433 19 C 4.574522 4.023020 3.678948 5.058120 3.556721 20 C 5.156559 3.556721 2.877059 4.513500 4.023020 21 O 4.989151 4.642384 4.380050 5.597838 3.814183 22 O 6.009573 3.814183 2.960966 4.583233 4.642384 23 O 5.324331 3.655615 2.965749 4.600602 3.655615 11 12 13 14 15 11 H 0.000000 12 H 1.735718 0.000000 13 H 2.525271 2.527407 0.000000 14 H 4.249905 4.239582 5.035206 0.000000 15 C 3.624072 4.972568 3.879943 4.667758 0.000000 16 H 4.179694 5.362853 3.760922 5.276965 1.081192 17 C 4.029570 5.272933 4.667758 3.879943 1.337384 18 H 4.876953 5.917924 5.276965 3.760922 2.192777 19 C 2.877059 4.513500 3.826899 5.104129 1.486685 20 C 3.678948 5.058120 5.104129 3.826899 2.289105 21 O 2.960966 4.583233 3.730774 6.043383 2.439077 22 O 4.380050 5.597838 6.043383 3.730774 3.457284 23 O 2.965749 4.600602 4.641197 4.641197 2.326587 16 17 18 19 20 16 H 0.000000 17 C 2.192777 0.000000 18 H 2.721203 1.081192 0.000000 19 C 2.254742 2.289105 3.353892 0.000000 20 C 3.353892 1.486685 2.254742 2.265443 0.000000 21 O 2.833785 3.457284 4.499581 1.199205 3.407053 22 O 4.499581 2.439077 2.833785 3.407053 1.199205 23 O 3.348134 2.326587 3.348134 1.396043 1.396043 21 22 23 21 O 0.000000 22 O 4.489151 0.000000 23 O 2.274390 2.274390 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0814780 0.6955177 0.5823603 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 773.2745585697 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000248 0.000068 0.000000 Rot= 1.000000 0.000000 0.000000 0.000095 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708590591 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.11D-02 7.11D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.62D-10 2.83D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.56D-13 7.21D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124159 -0.000058420 0.000012400 2 6 -0.000217567 0.000216946 -0.000008874 3 6 -0.000217567 0.000216946 0.000008874 4 6 -0.000124159 -0.000058420 -0.000012400 5 1 -0.000010338 -0.000022229 -0.000002136 6 1 -0.000010338 -0.000022229 0.000002136 7 6 -0.000310627 0.000392582 0.000002781 8 1 -0.000033652 0.000038494 -0.000002413 9 1 -0.000017261 0.000039240 0.000000302 10 6 -0.000310627 0.000392582 -0.000002781 11 1 -0.000033652 0.000038494 0.000002413 12 1 -0.000017261 0.000039240 -0.000000302 13 1 -0.000020188 0.000020190 0.000000271 14 1 -0.000020188 0.000020190 -0.000000271 15 6 0.000389872 -0.000576557 -0.000017248 16 1 0.000027768 -0.000081848 0.000012075 17 6 0.000389872 -0.000576557 0.000017248 18 1 0.000027768 -0.000081848 -0.000012075 19 6 0.000158853 -0.000108772 -0.000006712 20 6 0.000158853 -0.000108772 0.000006712 21 8 0.000134061 0.000019579 0.000012513 22 8 0.000134061 0.000019579 -0.000012513 23 8 0.000046475 0.000241592 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576557 RMS 0.000165781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 81 Maximum DWI gradient std dev = 0.015991134 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27890 NET REACTION COORDINATE UP TO THIS POINT = 9.76225 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635503 2.410711 0.732493 2 6 0 -0.400353 1.917211 1.429468 3 6 0 -0.400353 1.917211 -1.429468 4 6 0 0.635503 2.410711 -0.732493 5 1 0 1.502654 2.815023 1.250092 6 1 0 1.502654 2.815023 -1.250092 7 6 0 -1.650107 1.371159 0.780082 8 1 0 -1.828635 0.356189 1.159725 9 1 0 -2.504085 1.955432 1.150871 10 6 0 -1.650107 1.371159 -0.780082 11 1 0 -1.828635 0.356189 -1.159725 12 1 0 -2.504085 1.955432 -1.150871 13 1 0 -0.378781 1.915726 -2.517695 14 1 0 -0.378781 1.915726 2.517695 15 6 0 1.559336 -0.927812 -0.668639 16 1 0 2.287712 -0.528089 -1.360601 17 6 0 1.559336 -0.927812 0.668639 18 1 0 2.287712 -0.528089 1.360601 19 6 0 0.314734 -1.595865 -1.132734 20 6 0 0.314734 -1.595865 1.132734 21 8 0 -0.085132 -1.800379 -2.244604 22 8 0 -0.085132 -1.800379 2.244604 23 8 0 -0.402543 -1.984782 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342503 0.000000 3 C 2.447573 2.858936 0.000000 4 C 1.464985 2.447573 1.342503 0.000000 5 H 1.087809 2.111795 3.406984 2.201377 0.000000 6 H 2.201377 3.406984 2.111795 1.087809 2.500183 7 C 2.511364 1.510550 2.596569 2.931308 3.499365 8 H 3.236597 2.132965 3.343755 3.724718 4.141439 9 H 3.199896 2.122443 3.329459 3.689356 4.099110 10 C 2.931308 2.596569 1.510550 2.511364 4.018240 11 H 3.724718 3.343755 2.132965 3.236597 4.790675 12 H 3.689356 3.329459 2.122443 3.199896 4.749471 13 H 3.440568 3.947223 1.088442 2.112045 4.306362 14 H 2.112045 1.088442 3.947223 3.440568 2.440359 15 C 3.736626 4.041855 3.537428 3.464575 4.206370 16 H 3.968298 4.581449 3.634547 3.429412 4.313749 17 C 3.464575 3.537428 4.041855 3.736626 3.788155 18 H 3.429412 3.634547 4.581449 3.968298 3.435830 19 C 4.431096 4.406578 3.597375 4.039274 5.152179 20 C 4.039274 3.597375 4.406578 4.431096 4.569558 21 O 5.207274 5.236282 3.818938 4.532006 6.002991 22 O 4.532006 3.818938 5.236282 5.207274 4.981170 23 O 4.575417 4.155591 4.155591 4.575417 5.313251 6 7 8 9 10 6 H 0.000000 7 C 4.018240 0.000000 8 H 4.790675 1.098255 0.000000 9 H 4.749471 1.099153 1.736055 0.000000 10 C 3.499365 1.560164 2.196562 2.190715 0.000000 11 H 4.141439 2.196562 2.319450 2.890097 1.098255 12 H 4.099110 2.190715 2.890097 2.301742 1.099153 13 H 2.440359 3.576054 4.249429 4.239914 2.220839 14 H 4.306362 2.220839 2.525532 2.527192 3.576054 15 C 3.788155 4.205304 4.058314 5.304253 3.949457 16 H 3.435830 4.867863 4.906965 5.952872 4.410280 17 C 4.206370 3.949457 3.656251 5.005700 4.205304 18 H 4.313749 4.410280 4.215046 5.401221 4.867863 19 C 4.569558 4.040135 3.695932 5.076642 3.576058 20 C 5.152179 3.576058 2.899185 4.534068 4.040135 21 O 4.981170 4.653657 4.390904 5.611300 3.827874 22 O 6.002991 3.827874 2.977843 4.599315 4.653657 23 O 5.313251 3.664325 2.976381 4.611536 3.664325 11 12 13 14 15 11 H 0.000000 12 H 1.736055 0.000000 13 H 2.525532 2.527192 0.000000 14 H 4.249429 4.239914 5.035391 0.000000 15 C 3.656251 5.005700 3.906536 4.689854 0.000000 16 H 4.215046 5.401221 3.797537 5.303170 1.081260 17 C 4.058314 5.304253 4.689854 3.906536 1.337277 18 H 4.906965 5.952872 5.303170 3.797537 2.192744 19 C 2.899185 4.534068 3.838014 5.112521 1.486847 20 C 3.695932 5.076642 5.112521 3.838014 2.289164 21 O 2.977843 4.599315 3.737679 6.047740 2.439122 22 O 4.390904 5.611300 6.047740 3.737679 3.457258 23 O 2.976381 4.611536 4.642555 4.642555 2.326635 16 17 18 19 20 16 H 0.000000 17 C 2.192744 0.000000 18 H 2.721203 1.081260 0.000000 19 C 2.254931 2.289164 3.354029 0.000000 20 C 3.354029 1.486847 2.254931 2.265468 0.000000 21 O 2.833827 3.457258 4.499625 1.199156 3.407071 22 O 4.499625 2.439122 2.833827 3.407071 1.199156 23 O 3.348233 2.326635 3.348233 1.396005 1.396005 21 22 23 21 O 0.000000 22 O 4.489208 0.000000 23 O 2.274423 2.274423 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0791824 0.6919130 0.5804771 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.3788651980 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000246 0.000023 0.000000 Rot= 1.000000 0.000000 0.000000 0.000091 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 23489 IAlg= 4 N= 215 NDim= 215 NE2= 3012564 trying DSYEV. SCF Done: E(RB3LYP) = -612.708700862 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.16D-02 7.12D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.60D-04 2.29D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.86D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.71D-10 2.86D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.65D-13 7.33D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.95D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000111652 -0.000071333 0.000012735 2 6 -0.000189500 0.000173746 -0.000009839 3 6 -0.000189500 0.000173746 0.000009839 4 6 -0.000111652 -0.000071333 -0.000012735 5 1 -0.000010531 -0.000022235 -0.000002324 6 1 -0.000010531 -0.000022235 0.000002324 7 6 -0.000273049 0.000332303 0.000002709 8 1 -0.000030451 0.000033270 -0.000001641 9 1 -0.000014330 0.000033400 0.000000094 10 6 -0.000273049 0.000332303 -0.000002709 11 1 -0.000030451 0.000033270 0.000001641 12 1 -0.000014330 0.000033400 -0.000000094 13 1 -0.000017352 0.000015991 0.000000306 14 1 -0.000017352 0.000015991 -0.000000306 15 6 0.000341828 -0.000508291 -0.000018197 16 1 0.000020490 -0.000075305 0.000013294 17 6 0.000341828 -0.000508291 0.000018197 18 1 0.000020490 -0.000075305 -0.000013294 19 6 0.000141196 -0.000078836 -0.000006608 20 6 0.000141195 -0.000078836 0.000006608 21 8 0.000118828 0.000042382 0.000013728 22 8 0.000118828 0.000042382 -0.000013728 23 8 0.000049047 0.000249816 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508291 RMS 0.000145456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 93 Maximum DWI gradient std dev = 0.019705247 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27889 NET REACTION COORDINATE UP TO THIS POINT = 10.04114 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632244 2.408207 0.732575 2 6 0 -0.407120 1.922372 1.429535 3 6 0 -0.407120 1.922372 -1.429535 4 6 0 0.632244 2.408207 -0.732575 5 1 0 1.501730 2.807531 1.250130 6 1 0 1.501730 2.807531 -1.250130 7 6 0 -1.659295 1.381955 0.780090 8 1 0 -1.841076 0.367283 1.159185 9 1 0 -2.511113 1.969162 1.151195 10 6 0 -1.659295 1.381955 -0.780090 11 1 0 -1.841076 0.367283 -1.159185 12 1 0 -2.511113 1.969162 -1.151195 13 1 0 -0.386022 1.921781 -2.517775 14 1 0 -0.386022 1.921781 2.517775 15 6 0 1.571448 -0.944456 -0.668589 16 1 0 2.304324 -0.552951 -1.360602 17 6 0 1.571448 -0.944456 0.668589 18 1 0 2.304324 -0.552951 1.360602 19 6 0 0.319184 -1.598354 -1.132745 20 6 0 0.319184 -1.598354 1.132745 21 8 0 -0.082430 -1.799066 -2.244628 22 8 0 -0.082430 -1.799066 2.244628 23 8 0 -0.402581 -1.978696 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342411 0.000000 3 C 2.447659 2.859071 0.000000 4 C 1.465149 2.447659 1.342411 0.000000 5 H 1.087809 2.111729 3.407025 2.201495 0.000000 6 H 2.201495 3.407025 2.111729 1.087809 2.500260 7 C 2.511295 1.510554 2.596621 2.931297 3.499326 8 H 3.234916 2.132515 3.343054 3.723096 4.139738 9 H 3.201358 2.122840 3.330037 3.690805 4.100677 10 C 2.931297 2.596621 1.510554 2.511295 4.018226 11 H 3.723096 3.343054 2.132515 3.234916 4.788942 12 H 3.690805 3.330037 2.122840 3.201358 4.751013 13 H 3.440675 3.947366 1.088444 2.111969 4.306421 14 H 2.111969 1.088444 3.947366 3.440675 2.440304 15 C 3.753094 4.066394 3.565455 3.482319 4.214707 16 H 3.993207 4.611292 3.672043 3.458139 4.330464 17 C 3.482319 3.565455 4.066394 3.753094 3.797428 18 H 3.458139 3.672043 4.611292 3.993207 3.456762 19 C 4.430570 4.414556 3.607091 4.038647 5.146681 20 C 4.038647 3.607091 4.414556 4.430570 4.563334 21 O 5.203426 5.239656 3.823467 4.527495 5.995301 22 O 4.527495 3.823467 5.239656 5.203426 4.971853 23 O 4.566447 4.154746 4.154746 4.566447 5.300678 6 7 8 9 10 6 H 0.000000 7 C 4.018226 0.000000 8 H 4.788942 1.098324 0.000000 9 H 4.751013 1.099147 1.736384 0.000000 10 C 3.499326 1.560180 2.196222 2.190951 0.000000 11 H 4.139738 2.196222 2.318371 2.890125 1.098324 12 H 4.100677 2.190951 2.890125 2.302390 1.099147 13 H 2.440304 3.576108 4.248963 4.240235 2.220853 14 H 4.306421 2.220853 2.525750 2.527013 3.576108 15 C 3.797428 4.236574 4.087388 5.335550 3.982753 16 H 3.456762 4.902724 4.937662 5.988206 4.448722 17 C 4.214707 3.982753 3.688722 5.038788 4.236574 18 H 4.330464 4.448722 4.251087 5.439976 4.902724 19 C 4.563334 4.056545 3.712600 5.094520 3.594577 20 C 5.146681 3.594577 2.920813 4.553909 4.056545 21 O 4.971853 4.664152 4.401346 5.624025 3.840608 22 O 5.995301 3.840608 2.994009 4.614503 4.664152 23 O 5.300678 3.671763 2.986067 4.621335 3.671763 11 12 13 14 15 11 H 0.000000 12 H 1.736384 0.000000 13 H 2.525750 2.527013 0.000000 14 H 4.248963 4.240235 5.035549 0.000000 15 C 3.688722 5.038788 3.932746 4.711679 0.000000 16 H 4.251087 5.439976 3.834228 5.329546 1.081325 17 C 4.087388 5.335550 4.711679 3.932746 1.337179 18 H 4.937662 5.988206 5.329546 3.834228 2.192715 19 C 2.920813 4.553909 3.847982 5.120055 1.487007 20 C 3.712600 5.094520 5.120055 3.847982 2.289226 21 O 2.994009 4.614503 3.743191 6.051227 2.439174 22 O 4.401346 5.624025 6.051227 3.743191 3.457240 23 O 2.986067 4.621335 4.642540 4.642540 2.326683 16 17 18 19 20 16 H 0.000000 17 C 2.192715 0.000000 18 H 2.721204 1.081325 0.000000 19 C 2.255120 2.289226 3.354166 0.000000 20 C 3.354166 1.487007 2.255120 2.265491 0.000000 21 O 2.833884 3.457240 4.499675 1.199109 3.407085 22 O 4.499675 2.439174 2.833884 3.407085 1.199109 23 O 3.348330 2.326683 3.348330 1.395964 1.395964 21 22 23 21 O 0.000000 22 O 4.489256 0.000000 23 O 2.274449 2.274449 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0769528 0.6886228 0.5787880 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 771.5488264599 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000241 -0.000032 0.000000 Rot= 1.000000 0.000000 0.000000 0.000082 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708797947 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.21D-02 7.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.94D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-10 2.88D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.71D-13 7.51D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102257 -0.000080077 0.000012568 2 6 -0.000165858 0.000136012 -0.000010244 3 6 -0.000165858 0.000136012 0.000010244 4 6 -0.000102257 -0.000080077 -0.000012568 5 1 -0.000010824 -0.000021876 -0.000002453 6 1 -0.000010824 -0.000021876 0.000002453 7 6 -0.000241247 0.000278724 0.000002658 8 1 -0.000027920 0.000028787 -0.000001056 9 1 -0.000011939 0.000028189 -0.000000090 10 6 -0.000241247 0.000278724 -0.000002658 11 1 -0.000027919 0.000028787 0.000001056 12 1 -0.000011939 0.000028189 0.000000090 13 1 -0.000015149 0.000012425 0.000000257 14 1 -0.000015149 0.000012425 -0.000000257 15 6 0.000303190 -0.000454731 -0.000019368 16 1 0.000013753 -0.000070540 0.000014714 17 6 0.000303190 -0.000454731 0.000019367 18 1 0.000013753 -0.000070540 -0.000014714 19 6 0.000126928 -0.000053035 -0.000006681 20 6 0.000126928 -0.000053035 0.000006681 21 8 0.000105433 0.000065498 0.000015328 22 8 0.000105433 0.000065498 -0.000015328 23 8 0.000051781 0.000261249 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454731 RMS 0.000129335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 109 Maximum DWI gradient std dev = 0.024252912 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27886 NET REACTION COORDINATE UP TO THIS POINT = 10.32000 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628895 2.405084 0.732651 2 6 0 -0.413857 1.926776 1.429593 3 6 0 -0.413857 1.926776 -1.429593 4 6 0 0.628895 2.405084 -0.732651 5 1 0 1.500681 2.799410 1.250167 6 1 0 1.500681 2.799410 -1.250167 7 6 0 -1.668453 1.392054 0.780097 8 1 0 -1.853619 0.377740 1.158695 9 1 0 -2.518036 1.982302 1.151487 10 6 0 -1.668453 1.392054 -0.780097 11 1 0 -1.853619 0.377740 -1.158695 12 1 0 -2.518036 1.982302 -1.151487 13 1 0 -0.393157 1.926958 -2.517842 14 1 0 -0.393157 1.926958 2.517842 15 6 0 1.583728 -0.961206 -0.668544 16 1 0 2.321245 -0.578430 -1.360606 17 6 0 1.583728 -0.961206 0.668544 18 1 0 2.321245 -0.578430 1.360606 19 6 0 0.323633 -1.600207 -1.132755 20 6 0 0.323633 -1.600207 1.132755 21 8 0 -0.079804 -1.796920 -2.244645 22 8 0 -0.079804 -1.796920 2.244645 23 8 0 -0.402708 -1.971545 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342326 0.000000 3 C 2.447736 2.859187 0.000000 4 C 1.465302 2.447736 1.342326 0.000000 5 H 1.087809 2.111668 3.407061 2.201607 0.000000 6 H 2.201607 3.407061 2.111668 1.087809 2.500334 7 C 2.511232 1.510557 2.596665 2.931287 3.499290 8 H 3.233344 2.132091 3.342404 3.721585 4.138138 9 H 3.202709 2.123204 3.330560 3.692140 4.102133 10 C 2.931287 2.596665 1.510557 2.511232 4.018213 11 H 3.721585 3.342404 2.132091 3.233344 4.787320 12 H 3.692140 3.330560 2.123204 3.202709 4.752442 13 H 3.440770 3.947489 1.088445 2.111895 4.306470 14 H 2.111895 1.088445 3.947489 3.440770 2.440245 15 C 3.769212 4.090595 3.593047 3.499675 4.222627 16 H 4.018349 4.641342 3.709664 3.487081 4.347329 17 C 3.499675 3.593047 4.090595 3.769212 3.806234 18 H 3.487081 3.709664 4.641342 4.018349 3.477834 19 C 4.428914 4.421440 3.615469 4.036783 5.140077 20 C 4.036783 3.615469 4.421440 4.428914 4.555860 21 O 5.198402 5.241902 3.826463 4.521639 5.986476 22 O 4.521639 3.826463 5.241902 5.198402 4.961166 23 O 4.555861 4.152201 4.152201 4.555861 5.286570 6 7 8 9 10 6 H 0.000000 7 C 4.018213 0.000000 8 H 4.787320 1.098388 0.000000 9 H 4.752442 1.099143 1.736698 0.000000 10 C 3.499290 1.560195 2.195914 2.191165 0.000000 11 H 4.138138 2.195914 2.317391 2.890158 1.098388 12 H 4.102133 2.191165 2.890158 2.302975 1.099143 13 H 2.440245 3.576158 4.248523 4.240537 2.220868 14 H 4.306470 2.220868 2.525926 2.526875 3.576158 15 C 3.806234 4.267678 4.116666 5.366677 4.015838 16 H 3.477834 4.937926 4.968967 6.023837 4.487481 17 C 4.222627 4.015838 3.721342 5.071681 4.267678 18 H 4.347329 4.487481 4.287718 5.479026 4.937926 19 C 4.555860 4.071981 3.728732 5.111478 3.611980 20 C 5.140077 3.611980 2.941662 4.572723 4.071981 21 O 4.961166 4.673589 4.411156 5.635709 3.852047 22 O 5.986476 3.852047 3.009129 4.628444 4.673589 23 O 5.286570 3.677562 2.994472 4.629627 3.677562 11 12 13 14 15 11 H 0.000000 12 H 1.736698 0.000000 13 H 2.525926 2.526875 0.000000 14 H 4.248523 4.240537 5.035683 0.000000 15 C 3.721342 5.071681 3.958468 4.733141 0.000000 16 H 4.287718 5.479026 3.870936 5.356053 1.081387 17 C 4.116666 5.366677 4.733141 3.958468 1.337088 18 H 4.968967 6.023837 5.356053 3.870936 2.192692 19 C 2.941662 4.572723 3.856572 5.126552 1.487163 20 C 3.728732 5.111478 5.126552 3.856572 2.289288 21 O 3.009129 4.628444 3.747012 6.053655 2.439231 22 O 4.411156 5.635709 6.053655 3.747012 3.457228 23 O 2.994472 4.629627 4.640900 4.640900 2.326728 16 17 18 19 20 16 H 0.000000 17 C 2.192692 0.000000 18 H 2.721212 1.081387 0.000000 19 C 2.255305 2.289288 3.354300 0.000000 20 C 3.354300 1.487163 2.255305 2.265509 0.000000 21 O 2.833951 3.457228 4.499732 1.199065 3.407093 22 O 4.499732 2.439231 2.833951 3.407093 1.199065 23 O 3.348423 2.326728 3.348423 1.395921 1.395921 21 22 23 21 O 0.000000 22 O 4.489290 0.000000 23 O 2.274465 2.274465 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0748007 0.6856978 0.5773283 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.7954150563 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000232 -0.000098 0.000000 Rot= 1.000000 0.000000 0.000000 0.000069 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708884532 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D-02 7.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.01D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-10 2.89D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D-13 7.55D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.06D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094969 -0.000086516 0.000012005 2 6 -0.000146315 0.000102595 -0.000010083 3 6 -0.000146315 0.000102595 0.000010083 4 6 -0.000094969 -0.000086516 -0.000012005 5 1 -0.000010901 -0.000021216 -0.000002480 6 1 -0.000010901 -0.000021216 0.000002480 7 6 -0.000214510 0.000231348 0.000002665 8 1 -0.000025610 0.000025149 -0.000000846 9 1 -0.000009946 0.000023566 -0.000000258 10 6 -0.000214510 0.000231348 -0.000002665 11 1 -0.000025610 0.000025149 0.000000846 12 1 -0.000009946 0.000023566 0.000000258 13 1 -0.000013438 0.000009384 0.000000204 14 1 -0.000013438 0.000009384 -0.000000204 15 6 0.000271407 -0.000413020 -0.000020868 16 1 0.000007452 -0.000067177 0.000016272 17 6 0.000271407 -0.000413020 0.000020868 18 1 0.000007452 -0.000067177 -0.000016272 19 6 0.000115452 -0.000030831 -0.000007471 20 6 0.000115452 -0.000030831 0.000007472 21 8 0.000094096 0.000088472 0.000017416 22 8 0.000094096 0.000088472 -0.000017416 23 8 0.000054564 0.000276494 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413020 RMS 0.000116912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 125 Maximum DWI gradient std dev = 0.029550291 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27883 NET REACTION COORDINATE UP TO THIS POINT = 10.59884 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625456 2.401349 0.732721 2 6 0 -0.420515 1.930310 1.429643 3 6 0 -0.420515 1.930310 -1.429643 4 6 0 0.625456 2.401349 -0.732721 5 1 0 1.499475 2.790745 1.250203 6 1 0 1.499475 2.790745 -1.250203 7 6 0 -1.677500 1.401273 0.780104 8 1 0 -1.866153 0.387377 1.158258 9 1 0 -2.524798 1.994637 1.151742 10 6 0 -1.677500 1.401273 -0.780104 11 1 0 -1.866153 0.387377 -1.158258 12 1 0 -2.524798 1.994637 -1.151742 13 1 0 -0.400137 1.931133 -2.517898 14 1 0 -0.400137 1.931133 2.517898 15 6 0 1.596143 -0.978044 -0.668503 16 1 0 2.338435 -0.604539 -1.360615 17 6 0 1.596143 -0.978044 0.668503 18 1 0 2.338435 -0.604539 1.360615 19 6 0 0.328047 -1.601341 -1.132762 20 6 0 0.328047 -1.601341 1.132762 21 8 0 -0.077289 -1.793833 -2.244655 22 8 0 -0.077289 -1.793833 2.244655 23 8 0 -0.402964 -1.963197 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342249 0.000000 3 C 2.447806 2.859287 0.000000 4 C 1.465443 2.447806 1.342249 0.000000 5 H 1.087808 2.111613 3.407093 2.201710 0.000000 6 H 2.201710 3.407093 2.111613 1.087808 2.500405 7 C 2.511175 1.510560 2.596704 2.931279 3.499256 8 H 3.231915 2.131704 3.341818 3.720215 4.136675 9 H 3.203918 2.123529 3.331021 3.693334 4.103444 10 C 2.931279 2.596704 1.510560 2.511175 4.018201 11 H 3.720215 3.341818 2.131704 3.231915 4.785845 12 H 3.693334 3.331021 2.123529 3.203918 4.753725 13 H 3.440853 3.947595 1.088446 2.111824 4.306512 14 H 2.111824 1.088446 3.947595 3.440853 2.440186 15 C 3.784965 4.114322 3.620050 3.516625 4.230194 16 H 4.043725 4.671488 3.747269 3.516235 4.364421 17 C 3.516625 3.620050 4.114322 3.784965 3.814641 18 H 3.516235 3.747269 4.671488 4.043725 3.499142 19 C 4.426060 4.427056 3.622297 4.033610 5.132366 20 C 4.033610 3.622297 4.427056 4.426060 4.547137 21 O 5.192126 5.242853 3.827700 4.514349 5.976501 22 O 4.514349 3.827700 5.242853 5.192126 4.949088 23 O 4.543543 4.147720 4.147720 4.543543 5.270886 6 7 8 9 10 6 H 0.000000 7 C 4.018201 0.000000 8 H 4.785845 1.098443 0.000000 9 H 4.753725 1.099141 1.736992 0.000000 10 C 3.499256 1.560208 2.195638 2.191352 0.000000 11 H 4.136675 2.195638 2.316516 2.890191 1.098443 12 H 4.103444 2.191352 2.890191 2.303485 1.099141 13 H 2.440186 3.576203 4.248119 4.240812 2.220886 14 H 4.306512 2.220886 2.526065 2.526777 3.576203 15 C 3.814641 4.298412 4.145952 5.397432 4.048498 16 H 3.499142 4.973297 5.000717 6.059594 4.526367 17 C 4.230194 4.048498 3.753894 5.104165 4.298412 18 H 4.364421 4.526367 4.324742 5.518186 4.973297 19 C 4.547137 4.086192 3.744099 5.127254 3.627985 20 C 5.132366 3.627985 2.961445 4.590222 4.086192 21 O 4.949088 4.681725 4.420127 5.646089 3.861902 22 O 5.976501 3.861902 3.022907 4.640825 4.681725 23 O 5.270886 3.681394 3.001279 4.636069 3.681394 11 12 13 14 15 11 H 0.000000 12 H 1.736992 0.000000 13 H 2.526065 2.526777 0.000000 14 H 4.248119 4.240812 5.035797 0.000000 15 C 3.753894 5.104165 3.983554 4.754113 0.000000 16 H 4.324742 5.518186 3.907519 5.382589 1.081445 17 C 4.145952 5.397432 4.754113 3.983554 1.337005 18 H 5.000717 6.059594 5.382589 3.907519 2.192674 19 C 2.961445 4.590222 3.863576 5.131855 1.487314 20 C 3.744099 5.127254 5.131855 3.863576 2.289349 21 O 3.022907 4.640825 3.748901 6.054875 2.439292 22 O 4.420127 5.646089 6.054875 3.748901 3.457221 23 O 3.001279 4.636069 4.637415 4.637415 2.326768 16 17 18 19 20 16 H 0.000000 17 C 2.192674 0.000000 18 H 2.721229 1.081445 0.000000 19 C 2.255480 2.289349 3.354430 0.000000 20 C 3.354430 1.487314 2.255480 2.265524 0.000000 21 O 2.834020 3.457221 4.499791 1.199024 3.407095 22 O 4.499791 2.439292 2.834020 3.407095 1.199024 23 O 3.348506 2.326768 3.348506 1.395875 1.395875 21 22 23 21 O 0.000000 22 O 4.489311 0.000000 23 O 2.274473 2.274473 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0727415 0.6831884 0.5761317 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 770.1299993849 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000219 -0.000173 0.000000 Rot= 1.000000 0.000000 0.000000 0.000055 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.708962830 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-02 7.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.07D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-10 2.89D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.84D-13 7.54D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.10D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088444 -0.000092332 0.000011076 2 6 -0.000129856 0.000073026 -0.000009593 3 6 -0.000129856 0.000073026 0.000009593 4 6 -0.000088444 -0.000092332 -0.000011076 5 1 -0.000010726 -0.000020472 -0.000002431 6 1 -0.000010726 -0.000020472 0.000002431 7 6 -0.000191930 0.000189942 0.000002739 8 1 -0.000023058 0.000022096 -0.000001043 9 1 -0.000008274 0.000019532 -0.000000400 10 6 -0.000191930 0.000189942 -0.000002739 11 1 -0.000023058 0.000022096 0.000001043 12 1 -0.000008274 0.000019532 0.000000400 13 1 -0.000012097 0.000006782 0.000000137 14 1 -0.000012097 0.000006782 -0.000000137 15 6 0.000243894 -0.000379375 -0.000022704 16 1 0.000001493 -0.000064703 0.000017914 17 6 0.000243894 -0.000379375 0.000022704 18 1 0.000001493 -0.000064703 -0.000017914 19 6 0.000105790 -0.000011736 -0.000008720 20 6 0.000105790 -0.000011736 0.000008720 21 8 0.000084501 0.000110277 0.000019653 22 8 0.000084501 0.000110277 -0.000019653 23 8 0.000057415 0.000293925 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379375 RMS 0.000107441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 127 Maximum DWI gradient std dev = 0.035476257 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27881 NET REACTION COORDINATE UP TO THIS POINT = 10.87764 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621971 2.396974 0.732786 2 6 0 -0.427031 1.932895 1.429687 3 6 0 -0.427031 1.932895 -1.429687 4 6 0 0.621971 2.396974 -0.732786 5 1 0 1.498139 2.781551 1.250235 6 1 0 1.498139 2.781551 -1.250235 7 6 0 -1.686354 1.409491 0.780109 8 1 0 -1.878548 0.396061 1.157862 9 1 0 -2.531340 2.006007 1.151965 10 6 0 -1.686354 1.409491 -0.780109 11 1 0 -1.878548 0.396061 -1.157862 12 1 0 -2.531340 2.006007 -1.151965 13 1 0 -0.406908 1.934239 -2.517947 14 1 0 -0.406908 1.934239 2.517947 15 6 0 1.608604 -0.994906 -0.668465 16 1 0 2.355775 -0.631201 -1.360630 17 6 0 1.608604 -0.994906 0.668465 18 1 0 2.355775 -0.631201 1.360630 19 6 0 0.332379 -1.601699 -1.132768 20 6 0 0.332379 -1.601699 1.132768 21 8 0 -0.074920 -1.789749 -2.244662 22 8 0 -0.074920 -1.789749 2.244662 23 8 0 -0.403387 -1.953572 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342179 0.000000 3 C 2.447869 2.859374 0.000000 4 C 1.465571 2.447869 1.342179 0.000000 5 H 1.087806 2.111562 3.407121 2.201803 0.000000 6 H 2.201803 3.407121 2.111562 1.087806 2.500470 7 C 2.511121 1.510563 2.596738 2.931270 3.499223 8 H 3.230625 2.131349 3.341283 3.718978 4.135348 9 H 3.204986 2.123815 3.331424 3.694389 4.104610 10 C 2.931270 2.596738 1.510563 2.511121 4.018189 11 H 3.718978 3.341283 2.131349 3.230625 4.784506 12 H 3.694389 3.331424 2.123815 3.204986 4.754863 13 H 3.440927 3.947686 1.088447 2.111757 4.306546 14 H 2.111757 1.088447 3.947686 3.440927 2.440130 15 C 3.800236 4.137399 3.646270 3.533048 4.237362 16 H 4.069190 4.701539 3.784622 3.545435 4.381669 17 C 3.533048 3.646270 4.137399 3.800236 3.822601 18 H 3.545435 3.784622 4.701539 4.069190 3.520596 19 C 4.421938 4.431279 3.627426 4.029049 5.123531 20 C 4.029049 3.627426 4.431279 4.421938 4.537143 21 O 5.184545 5.242414 3.827042 4.505561 5.965367 22 O 4.505561 3.827042 5.242414 5.184545 4.935603 23 O 4.529413 4.141158 4.141158 4.529413 5.253596 6 7 8 9 10 6 H 0.000000 7 C 4.018189 0.000000 8 H 4.784506 1.098488 0.000000 9 H 4.754863 1.099140 1.737268 0.000000 10 C 3.499223 1.560218 2.195384 2.191516 0.000000 11 H 4.135348 2.195384 2.315724 2.890219 1.098488 12 H 4.104610 2.191516 2.890219 2.303929 1.099140 13 H 2.440130 3.576243 4.247739 4.241062 2.220906 14 H 4.306546 2.220906 2.526172 2.526711 3.576243 15 C 3.822601 4.328538 4.174983 5.427576 4.080482 16 H 3.520596 5.008593 5.032649 6.095235 4.565111 17 C 4.237362 4.080482 3.786096 5.135989 4.328538 18 H 4.381669 4.565111 4.361866 5.557185 5.008593 19 C 4.537143 4.098981 3.758488 5.141637 3.642378 20 C 5.123531 3.642378 2.979911 4.606170 4.098981 21 O 4.935603 4.688401 4.428093 5.654984 3.869984 22 O 5.965367 3.869984 3.035123 4.651425 4.688401 23 O 5.253596 3.683037 3.006246 4.640417 3.683037 11 12 13 14 15 11 H 0.000000 12 H 1.737268 0.000000 13 H 2.526172 2.526711 0.000000 14 H 4.247739 4.241062 5.035894 0.000000 15 C 3.786096 5.135989 4.007837 4.774453 0.000000 16 H 4.361866 5.557185 3.943765 5.408998 1.081498 17 C 4.174983 5.427576 4.774453 4.007837 1.336930 18 H 5.032649 6.095235 5.408998 3.943765 2.192664 19 C 2.979911 4.606170 3.868865 5.135866 1.487455 20 C 3.758488 5.141637 5.135866 3.868865 2.289408 21 O 3.035123 4.651425 3.748731 6.054812 2.439349 22 O 4.428093 5.654984 6.054812 3.748731 3.457216 23 O 3.006246 4.640417 4.631969 4.631969 2.326799 16 17 18 19 20 16 H 0.000000 17 C 2.192664 0.000000 18 H 2.721260 1.081498 0.000000 19 C 2.255641 2.289408 3.354554 0.000000 20 C 3.354554 1.487455 2.255641 2.265537 0.000000 21 O 2.834083 3.457216 4.499850 1.198985 3.407095 22 O 4.499850 2.439349 2.834083 3.407095 1.198985 23 O 3.348575 2.326799 3.348575 1.395826 1.395826 21 22 23 21 O 0.000000 22 O 4.489325 0.000000 23 O 2.274475 2.274475 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0707927 0.6811358 0.5752250 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.5624718572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000205 -0.000254 0.000000 Rot= 1.000000 0.000000 0.000000 0.000044 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709034464 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.34D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.32D-02 7.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.13D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.04D-10 2.89D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-13 7.49D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.16D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081603 -0.000098320 0.000010114 2 6 -0.000115311 0.000047063 -0.000009068 3 6 -0.000115311 0.000047063 0.000009068 4 6 -0.000081603 -0.000098320 -0.000010114 5 1 -0.000010307 -0.000019777 -0.000002342 6 1 -0.000010307 -0.000019777 0.000002342 7 6 -0.000172223 0.000154112 0.000002896 8 1 -0.000020123 0.000019224 -0.000001434 9 1 -0.000006834 0.000016034 -0.000000507 10 6 -0.000172223 0.000154112 -0.000002896 11 1 -0.000020123 0.000019224 0.000001434 12 1 -0.000006834 0.000016034 0.000000507 13 1 -0.000010954 0.000004574 0.000000071 14 1 -0.000010954 0.000004574 -0.000000071 15 6 0.000218466 -0.000350330 -0.000024723 16 1 -0.000004110 -0.000062537 0.000019537 17 6 0.000218466 -0.000350330 0.000024723 18 1 -0.000004110 -0.000062537 -0.000019537 19 6 0.000096832 0.000005051 -0.000010088 20 6 0.000096832 0.000005051 0.000010088 21 8 0.000076001 0.000129623 0.000021803 22 8 0.000076001 0.000129623 -0.000021803 23 8 0.000060330 0.000310565 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350330 RMS 0.000100021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.041820991 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27879 NET REACTION COORDINATE UP TO THIS POINT = 11.15643 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618525 2.391909 0.732844 2 6 0 -0.433334 1.934498 1.429725 3 6 0 -0.433334 1.934498 -1.429725 4 6 0 0.618525 2.391909 -0.732844 5 1 0 1.496755 2.771789 1.250263 6 1 0 1.496755 2.771789 -1.250263 7 6 0 -1.694937 1.416647 0.780112 8 1 0 -1.890668 0.403719 1.157489 9 1 0 -2.537603 2.016314 1.152165 10 6 0 -1.694937 1.416647 -0.780112 11 1 0 -1.890668 0.403719 -1.157489 12 1 0 -2.537603 2.016314 -1.152165 13 1 0 -0.413419 1.936270 -2.517988 14 1 0 -0.413419 1.936270 2.517988 15 6 0 1.620989 -1.011698 -0.668432 16 1 0 2.373104 -0.658283 -1.360650 17 6 0 1.620989 -1.011698 0.668432 18 1 0 2.373104 -0.658283 1.360650 19 6 0 0.336573 -1.601247 -1.132774 20 6 0 0.336573 -1.601247 1.132774 21 8 0 -0.072732 -1.784660 -2.244668 22 8 0 -0.072732 -1.784660 2.244668 23 8 0 -0.404006 -1.942650 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342116 0.000000 3 C 2.447925 2.859450 0.000000 4 C 1.465687 2.447925 1.342116 0.000000 5 H 1.087805 2.111517 3.407144 2.201887 0.000000 6 H 2.201887 3.407144 2.111517 1.087805 2.500526 7 C 2.511070 1.510566 2.596766 2.931259 3.499192 8 H 3.229438 2.131013 3.340776 3.717836 4.134125 9 H 3.205939 2.124072 3.331787 3.695331 4.105656 10 C 2.931259 2.596766 1.510566 2.511070 4.018175 11 H 3.717836 3.340776 2.131013 3.229438 4.783268 12 H 3.695331 3.331787 2.124072 3.205939 4.755886 13 H 3.440992 3.947764 1.088447 2.111695 4.306573 14 H 2.111695 1.088447 3.947764 3.440992 2.440079 15 C 3.814847 4.159637 3.671496 3.548751 4.244007 16 H 4.094501 4.731258 3.821436 3.574404 4.398891 17 C 3.548751 3.671496 4.159637 3.814847 3.829979 18 H 3.574404 3.821436 4.731258 4.094501 3.541971 19 C 4.416483 4.434033 3.630761 4.023026 5.113543 20 C 4.023026 3.630761 4.434033 4.416483 4.525844 21 O 5.175630 5.240547 3.824434 4.495240 5.953071 22 O 4.495240 3.824434 5.240547 5.175630 4.920706 23 O 4.513429 4.132463 4.132463 4.513429 5.234691 6 7 8 9 10 6 H 0.000000 7 C 4.018175 0.000000 8 H 4.783268 1.098520 0.000000 9 H 4.755886 1.099140 1.737531 0.000000 10 C 3.499192 1.560225 2.195139 2.191662 0.000000 11 H 4.134125 2.195139 2.314979 2.890241 1.098520 12 H 4.105656 2.191662 2.890241 2.304331 1.099140 13 H 2.440079 3.576278 4.247365 4.241296 2.220925 14 H 4.306573 2.220925 2.526248 2.526665 3.576278 15 C 3.829979 4.357810 4.203466 5.456860 4.111532 16 H 3.541971 5.043526 5.064447 6.130477 4.603403 17 C 4.244007 4.111532 3.817632 5.166889 4.357810 18 H 4.398891 4.603403 4.398735 5.595711 5.043526 19 C 4.525844 4.110213 3.771710 5.154472 3.655008 20 C 5.113543 3.655008 2.996848 4.620390 4.110213 21 O 4.920706 4.693528 4.434926 5.662284 3.876189 22 O 5.953071 3.876189 3.045628 4.660102 4.693528 23 O 5.234691 3.682385 3.009218 4.642533 3.682385 11 12 13 14 15 11 H 0.000000 12 H 1.737531 0.000000 13 H 2.526248 2.526665 0.000000 14 H 4.247365 4.241296 5.035977 0.000000 15 C 3.817632 5.166889 4.031153 4.794018 0.000000 16 H 4.398735 5.595711 3.979428 5.435095 1.081548 17 C 4.203466 5.456860 4.794018 4.031153 1.336864 18 H 5.064447 6.130477 5.435095 3.979428 2.192659 19 C 2.996848 4.620390 3.872380 5.138539 1.487584 20 C 3.771710 5.154472 5.138539 3.872380 2.289462 21 O 3.045628 4.660102 3.746477 6.053452 2.439401 22 O 4.434926 5.662284 6.053452 3.746477 3.457211 23 O 3.009218 4.642533 4.624540 4.624540 2.326817 16 17 18 19 20 16 H 0.000000 17 C 2.192659 0.000000 18 H 2.721301 1.081548 0.000000 19 C 2.255785 2.289462 3.354669 0.000000 20 C 3.354669 1.487584 2.255785 2.265549 0.000000 21 O 2.834136 3.457211 4.499906 1.198948 3.407094 22 O 4.499906 2.439401 2.834136 3.407094 1.198948 23 O 3.348628 2.326817 3.348628 1.395777 1.395777 21 22 23 21 O 0.000000 22 O 4.489335 0.000000 23 O 2.274475 2.274475 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0689718 0.6795705 0.5746269 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.1005543237 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000189 -0.000337 0.000000 Rot= 1.000000 0.000000 0.000000 0.000041 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709100526 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.34D-02 7.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.10D-10 2.87D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.95D-13 7.41D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.21D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073909 -0.000104390 0.000009362 2 6 -0.000101788 0.000024522 -0.000008657 3 6 -0.000101788 0.000024522 0.000008657 4 6 -0.000073909 -0.000104390 -0.000009362 5 1 -0.000009699 -0.000019176 -0.000002238 6 1 -0.000009699 -0.000019176 0.000002238 7 6 -0.000154165 0.000123207 0.000003084 8 1 -0.000017311 0.000016345 -0.000001621 9 1 -0.000005563 0.000012996 -0.000000567 10 6 -0.000154165 0.000123207 -0.000003084 11 1 -0.000017311 0.000016345 0.000001621 12 1 -0.000005563 0.000012996 0.000000567 13 1 -0.000009866 0.000002702 0.000000012 14 1 -0.000009866 0.000002702 -0.000000012 15 6 0.000194328 -0.000323985 -0.000026688 16 1 -0.000009372 -0.000060353 0.000021105 17 6 0.000194328 -0.000323985 0.000026688 18 1 -0.000009372 -0.000060353 -0.000021105 19 6 0.000087826 0.000020379 -0.000011177 20 6 0.000087826 0.000020379 0.000011177 21 8 0.000067925 0.000145692 0.000023714 22 8 0.000067925 0.000145692 -0.000023714 23 8 0.000063190 0.000324122 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324122 RMS 0.000093960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 35 Maximum DWI gradient std dev = 0.048504004 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27878 NET REACTION COORDINATE UP TO THIS POINT = 11.43521 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615217 2.386109 0.732896 2 6 0 -0.439344 1.935104 1.429757 3 6 0 -0.439344 1.935104 -1.429757 4 6 0 0.615217 2.386109 -0.732896 5 1 0 1.495428 2.761412 1.250287 6 1 0 1.495428 2.761412 -1.250287 7 6 0 -1.703165 1.422723 0.780114 8 1 0 -1.902399 0.410322 1.157132 9 1 0 -2.543518 2.025515 1.152354 10 6 0 -1.703165 1.422723 -0.780114 11 1 0 -1.902399 0.410322 -1.157132 12 1 0 -2.543518 2.025515 -1.152354 13 1 0 -0.419604 1.937238 -2.518023 14 1 0 -0.419604 1.937238 2.518023 15 6 0 1.633164 -1.028323 -0.668403 16 1 0 2.390242 -0.685627 -1.360674 17 6 0 1.633164 -1.028323 0.668403 18 1 0 2.390242 -0.685627 1.360674 19 6 0 0.340562 -1.599968 -1.132781 20 6 0 0.340562 -1.599968 1.132781 21 8 0 -0.070769 -1.778584 -2.244671 22 8 0 -0.070769 -1.778584 2.244671 23 8 0 -0.404846 -1.930461 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342058 0.000000 3 C 2.447973 2.859514 0.000000 4 C 1.465792 2.447973 1.342058 0.000000 5 H 1.087803 2.111477 3.407163 2.201962 0.000000 6 H 2.201962 3.407163 2.111477 1.087803 2.500573 7 C 2.511024 1.510568 2.596788 2.931247 3.499164 8 H 3.228329 2.130684 3.340282 3.716764 4.132981 9 H 3.206802 2.124306 3.332119 3.696187 4.106606 10 C 2.931247 2.596788 1.510568 2.511024 4.018160 11 H 3.716764 3.340282 2.130684 3.228329 4.782104 12 H 3.696187 3.332119 2.124306 3.206802 4.756817 13 H 3.441048 3.947830 1.088447 2.111639 4.306596 14 H 2.111639 1.088447 3.947830 3.441048 2.440033 15 C 3.828603 4.180845 3.695517 3.563526 4.249992 16 H 4.119382 4.760387 3.857403 3.602829 4.415867 17 C 3.563526 3.695517 4.180845 3.828603 3.836619 18 H 3.602829 3.857403 4.760387 4.119382 3.562997 19 C 4.409648 4.435266 3.632242 4.015489 5.102388 20 C 4.015489 3.632242 4.435266 4.409648 4.513220 21 O 5.165380 5.237246 3.819870 4.483382 5.939635 22 O 4.483382 3.819870 5.237246 5.165380 4.904420 23 O 4.495603 4.121649 4.121649 4.495603 5.214205 6 7 8 9 10 6 H 0.000000 7 C 4.018160 0.000000 8 H 4.782104 1.098542 0.000000 9 H 4.756817 1.099141 1.737787 0.000000 10 C 3.499164 1.560228 2.194897 2.191799 0.000000 11 H 4.132981 2.194897 2.314264 2.890261 1.098542 12 H 4.106606 2.191799 2.890261 2.304708 1.099141 13 H 2.440033 3.576306 4.246989 4.241517 2.220942 14 H 4.306596 2.220942 2.526298 2.526629 3.576306 15 C 3.836619 4.385992 4.231133 5.485048 4.141401 16 H 3.562997 5.077804 5.095803 6.165029 4.640924 17 C 4.249992 4.141401 3.848215 5.196614 4.385992 18 H 4.415867 4.640924 4.435008 5.633442 5.077804 19 C 4.513220 4.119788 3.783628 5.165644 3.665768 20 C 5.102388 3.665768 3.012097 4.632755 4.119788 21 O 4.904420 4.697064 4.440545 5.667930 3.880465 22 O 5.939635 3.880465 3.054327 4.666777 4.697064 23 O 5.214205 3.679410 3.010130 4.642368 3.679410 11 12 13 14 15 11 H 0.000000 12 H 1.737787 0.000000 13 H 2.526298 2.526629 0.000000 14 H 4.246989 4.241517 5.036046 0.000000 15 C 3.848215 5.196614 4.053332 4.812662 0.000000 16 H 4.435008 5.633442 4.014238 5.460672 1.081594 17 C 4.231133 5.485048 4.812662 4.053332 1.336807 18 H 5.095803 6.165029 5.460672 4.014238 2.192661 19 C 3.012097 4.632755 3.874090 5.139849 1.487698 20 C 3.783628 5.165644 5.139849 3.874090 2.289512 21 O 3.054327 4.666777 3.742157 6.050808 2.439447 22 O 4.440545 5.667930 6.050808 3.742157 3.457208 23 O 3.010130 4.642368 4.615166 4.615166 2.326822 16 17 18 19 20 16 H 0.000000 17 C 2.192661 0.000000 18 H 2.721347 1.081594 0.000000 19 C 2.255913 2.289512 3.354776 0.000000 20 C 3.354776 1.487698 2.255913 2.265562 0.000000 21 O 2.834181 3.457208 4.499960 1.198915 3.407093 22 O 4.499960 2.439447 2.834181 3.407093 1.198915 23 O 3.348666 2.326822 3.348666 1.395726 1.395726 21 22 23 21 O 0.000000 22 O 4.489343 0.000000 23 O 2.274472 2.274472 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0672948 0.6785134 0.5743504 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.7498063090 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.01D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000172 -0.000419 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709161891 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-02 7.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.22D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.16D-10 2.85D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.00D-13 7.29D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.28D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000065512 -0.000110316 0.000008833 2 6 -0.000089251 0.000005195 -0.000008293 3 6 -0.000089251 0.000005195 0.000008293 4 6 -0.000065512 -0.000110316 -0.000008833 5 1 -0.000008969 -0.000018702 -0.000002130 6 1 -0.000008969 -0.000018702 0.000002130 7 6 -0.000137355 0.000096832 0.000003201 8 1 -0.000015230 0.000013697 -0.000001400 9 1 -0.000004418 0.000010396 -0.000000593 10 6 -0.000137355 0.000096832 -0.000003201 11 1 -0.000015230 0.000013697 0.000001400 12 1 -0.000004418 0.000010396 0.000000593 13 1 -0.000008789 0.000001083 -0.000000033 14 1 -0.000008789 0.000001083 0.000000033 15 6 0.000171984 -0.000300440 -0.000028251 16 1 -0.000014148 -0.000058206 0.000022543 17 6 0.000171985 -0.000300440 0.000028251 18 1 -0.000014148 -0.000058206 -0.000022543 19 6 0.000078851 0.000034434 -0.000011930 20 6 0.000078851 0.000034434 0.000011930 21 8 0.000059995 0.000158739 0.000025351 22 8 0.000059995 0.000158739 -0.000025351 23 8 0.000065683 0.000334572 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334572 RMS 0.000089080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 39 Maximum DWI gradient std dev = 0.055243646 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27877 NET REACTION COORDINATE UP TO THIS POINT = 11.71398 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612150 2.379563 0.732943 2 6 0 -0.444976 1.934726 1.429782 3 6 0 -0.444976 1.934726 -1.429782 4 6 0 0.612150 2.379563 -0.732943 5 1 0 1.494264 2.750402 1.250308 6 1 0 1.494264 2.750402 -1.250308 7 6 0 -1.710964 1.427746 0.780115 8 1 0 -1.913679 0.415897 1.156797 9 1 0 -2.549000 2.033648 1.152530 10 6 0 -1.710964 1.427746 -0.780115 11 1 0 -1.913679 0.415897 -1.156797 12 1 0 -2.549000 2.033648 -1.152530 13 1 0 -0.425383 1.937167 -2.518050 14 1 0 -0.425383 1.937167 2.518050 15 6 0 1.644994 -1.044690 -0.668380 16 1 0 2.407010 -0.713078 -1.360696 17 6 0 1.644994 -1.044690 0.668380 18 1 0 2.407010 -0.713078 1.360696 19 6 0 0.344279 -1.597873 -1.132788 20 6 0 0.344279 -1.597873 1.132788 21 8 0 -0.069080 -1.771574 -2.244672 22 8 0 -0.069080 -1.771574 2.244672 23 8 0 -0.405923 -1.917083 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342007 0.000000 3 C 2.448015 2.859564 0.000000 4 C 1.465885 2.448015 1.342007 0.000000 5 H 1.087802 2.111443 3.407178 2.202028 0.000000 6 H 2.202028 3.407178 2.111443 1.087802 2.500615 7 C 2.510983 1.510569 2.596805 2.931238 3.499141 8 H 3.227298 2.130364 3.339808 3.715765 4.131917 9 H 3.207582 2.124516 3.332422 3.696963 4.107466 10 C 2.931238 2.596805 1.510569 2.510983 4.018149 11 H 3.715765 3.339808 2.130364 3.227298 4.781019 12 H 3.696963 3.332422 2.124516 3.207582 4.757662 13 H 3.441096 3.947882 1.088447 2.111587 4.306613 14 H 2.111587 1.088447 3.947882 3.441096 2.439993 15 C 3.841351 4.200854 3.718148 3.577211 4.255209 16 H 4.143582 4.788680 3.892231 3.630430 4.432396 17 C 3.577211 3.718148 4.200854 3.841351 3.842406 18 H 3.630430 3.892231 4.788680 4.143582 3.583432 19 C 4.401443 4.434968 3.631856 4.006448 5.090099 20 C 4.006448 3.631856 4.434968 4.401443 4.499308 21 O 5.153853 5.232549 3.813398 4.470049 5.925132 22 O 4.470049 3.813398 5.232549 5.153853 4.886826 23 O 4.476030 4.108799 4.108799 4.476030 5.192244 6 7 8 9 10 6 H 0.000000 7 C 4.018149 0.000000 8 H 4.781019 1.098555 0.000000 9 H 4.757662 1.099143 1.738036 0.000000 10 C 3.499141 1.560229 2.194666 2.191925 0.000000 11 H 4.131917 2.194666 2.313593 2.890284 1.098555 12 H 4.107466 2.191925 2.890284 2.305061 1.099143 13 H 2.439993 3.576328 4.246621 4.241724 2.220957 14 H 4.306613 2.220957 2.526322 2.526599 3.576328 15 C 3.842405 4.412882 4.257785 5.511938 4.169877 16 H 3.583432 5.111155 5.126471 6.198616 4.677383 17 C 4.255209 4.169877 3.877631 5.224954 4.412882 18 H 4.432396 4.677383 4.470404 5.670085 5.111155 19 C 4.499308 4.127661 3.794185 5.175102 3.674612 20 C 5.090099 3.674612 3.025594 4.643210 4.127661 21 O 4.886826 4.699018 4.444949 5.671922 3.882829 22 O 5.925132 3.882829 3.061217 4.671455 4.699018 23 O 5.192244 3.674180 3.009037 4.639977 3.674180 11 12 13 14 15 11 H 0.000000 12 H 1.738036 0.000000 13 H 2.526322 2.526599 0.000000 14 H 4.246621 4.241724 5.036101 0.000000 15 C 3.877631 5.224954 4.074213 4.830245 0.000000 16 H 4.470404 5.670085 4.047928 5.485519 1.081636 17 C 4.257785 5.511938 4.830245 4.074213 1.336759 18 H 5.126471 6.198616 5.485519 4.047928 2.192666 19 C 3.025594 4.643210 3.873995 5.139796 1.487799 20 C 3.794185 5.175102 5.139796 3.873995 2.289558 21 O 3.061217 4.671455 3.735833 6.046920 2.439489 22 O 4.444949 5.671922 6.046920 3.735833 3.457207 23 O 3.009037 4.639977 4.603933 4.603933 2.326813 16 17 18 19 20 16 H 0.000000 17 C 2.192666 0.000000 18 H 2.721392 1.081636 0.000000 19 C 2.256028 2.289558 3.354875 0.000000 20 C 3.354875 1.487799 2.256028 2.265576 0.000000 21 O 2.834228 3.457207 4.500013 1.198884 3.407092 22 O 4.500013 2.439489 2.834228 3.407092 1.198884 23 O 3.348688 2.326813 3.348688 1.395674 1.395674 21 22 23 21 O 0.000000 22 O 4.489344 0.000000 23 O 2.274464 2.274464 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0657751 0.6779685 0.5743966 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.5120172330 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.00D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000156 -0.000496 0.000000 Rot= 1.000000 0.000000 0.000000 0.000069 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709219527 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-02 7.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.21D-10 2.81D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.04D-13 7.16D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.33D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057041 -0.000116222 0.000008441 2 6 -0.000078311 -0.000011107 -0.000007876 3 6 -0.000078311 -0.000011107 0.000007875 4 6 -0.000057041 -0.000116222 -0.000008441 5 1 -0.000008205 -0.000018427 -0.000002030 6 1 -0.000008205 -0.000018427 0.000002030 7 6 -0.000122398 0.000075060 0.000003181 8 1 -0.000013818 0.000011564 -0.000001005 9 1 -0.000003361 0.000008284 -0.000000616 10 6 -0.000122398 0.000075060 -0.000003181 11 1 -0.000013818 0.000011564 0.000001005 12 1 -0.000003361 0.000008284 0.000000616 13 1 -0.000007767 -0.000000340 -0.000000056 14 1 -0.000007767 -0.000000340 0.000000056 15 6 0.000152352 -0.000280712 -0.000029151 16 1 -0.000018310 -0.000056315 0.000023790 17 6 0.000152352 -0.000280712 0.000029151 18 1 -0.000018311 -0.000056315 -0.000023790 19 6 0.000070769 0.000046789 -0.000012756 20 6 0.000070769 0.000046789 0.000012756 21 8 0.000052425 0.000169770 0.000026736 22 8 0.000052426 0.000169770 -0.000026736 23 8 0.000067328 0.000343312 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343312 RMS 0.000085538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 47 Maximum DWI gradient std dev = 0.061539483 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27878 NET REACTION COORDINATE UP TO THIS POINT = 11.99276 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609399 2.372307 0.732985 2 6 0 -0.450173 1.933425 1.429801 3 6 0 -0.450173 1.933425 -1.429801 4 6 0 0.609399 2.372307 -0.732985 5 1 0 1.493347 2.738782 1.250326 6 1 0 1.493347 2.738782 -1.250326 7 6 0 -1.718283 1.431802 0.780115 8 1 0 -1.924488 0.420538 1.156492 9 1 0 -2.553987 2.040821 1.152692 10 6 0 -1.718283 1.431802 -0.780115 11 1 0 -1.924488 0.420538 -1.156492 12 1 0 -2.553987 2.040821 -1.152692 13 1 0 -0.430701 1.936122 -2.518071 14 1 0 -0.430701 1.936122 2.518071 15 6 0 1.656365 -1.060738 -0.668360 16 1 0 2.423250 -0.740498 -1.360714 17 6 0 1.656365 -1.060738 0.668360 18 1 0 2.423250 -0.740498 1.360714 19 6 0 0.347680 -1.595019 -1.132796 20 6 0 0.347680 -1.595019 1.132796 21 8 0 -0.067691 -1.763730 -2.244669 22 8 0 -0.067691 -1.763730 2.244669 23 8 0 -0.407229 -1.902658 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341962 0.000000 3 C 2.448051 2.859602 0.000000 4 C 1.465970 2.448051 1.341962 0.000000 5 H 1.087801 2.111416 3.407191 2.202088 0.000000 6 H 2.202088 3.407191 2.111416 1.087801 2.500653 7 C 2.510951 1.510570 2.596817 2.931232 3.499123 8 H 3.226351 2.130054 3.339363 3.714850 4.130939 9 H 3.208277 2.124702 3.332692 3.697657 4.108234 10 C 2.931232 2.596817 1.510570 2.510951 4.018141 11 H 3.714850 3.339363 2.130054 3.226351 4.780024 12 H 3.697657 3.332692 2.124702 3.208277 4.758419 13 H 3.441138 3.947921 1.088447 2.111539 4.306628 14 H 2.111539 1.088447 3.947921 3.441138 2.439959 15 C 3.853012 4.219572 3.739292 3.589723 4.259611 16 H 4.166916 4.815952 3.925709 3.657001 4.448330 17 C 3.589723 3.739292 4.219572 3.853012 3.847286 18 H 3.657001 3.925709 4.815952 4.166916 3.603095 19 C 4.391960 4.433214 3.629697 3.996001 5.076776 20 C 3.996001 3.629697 4.433214 4.391960 4.484217 21 O 5.141174 5.226564 3.805162 4.455383 5.909691 22 O 4.455383 3.805162 5.226564 5.141174 4.868077 23 O 4.454899 4.094107 4.094107 4.454899 5.168991 6 7 8 9 10 6 H 0.000000 7 C 4.018141 0.000000 8 H 4.780024 1.098560 0.000000 9 H 4.758419 1.099145 1.738275 0.000000 10 C 3.499123 1.560229 2.194452 2.192042 0.000000 11 H 4.130939 2.194452 2.312985 2.890314 1.098560 12 H 4.108234 2.192042 2.890314 2.305384 1.099145 13 H 2.439959 3.576344 4.246270 4.241910 2.220968 14 H 4.306628 2.220968 2.526319 2.526571 3.576344 15 C 3.847286 4.438365 4.283314 5.537414 4.196843 16 H 3.603095 5.143377 5.156274 6.231038 4.712566 17 C 4.259611 4.196843 3.905760 5.251791 4.438365 18 H 4.448330 4.712566 4.504724 5.705427 5.143377 19 C 4.484217 4.133893 3.803427 5.182901 3.681607 20 C 5.076776 3.681607 3.037397 4.651817 4.133893 21 O 4.868077 4.699488 4.448216 5.674358 3.883400 22 O 5.909691 3.883400 3.066407 4.674258 4.699488 23 O 5.168991 3.666887 3.006126 4.635547 3.666887 11 12 13 14 15 11 H 0.000000 12 H 1.738275 0.000000 13 H 2.526319 2.526571 0.000000 14 H 4.246270 4.241910 5.036142 0.000000 15 C 3.905760 5.251791 4.093708 4.846685 0.000000 16 H 4.504724 5.705427 4.080295 5.509474 1.081675 17 C 4.283314 5.537414 4.846685 4.093708 1.336720 18 H 5.156274 6.231038 5.509474 4.080295 2.192671 19 C 3.037397 4.651817 3.872186 5.138449 1.487889 20 C 3.803427 5.182901 5.138449 3.872186 2.289601 21 O 3.066407 4.674258 3.727658 6.041885 2.439532 22 O 4.448216 5.674358 6.041885 3.727658 3.457210 23 O 3.006126 4.635547 4.591020 4.591020 2.326791 16 17 18 19 20 16 H 0.000000 17 C 2.192671 0.000000 18 H 2.721428 1.081675 0.000000 19 C 2.256135 2.289601 3.354964 0.000000 20 C 3.354964 1.487889 2.256135 2.265591 0.000000 21 O 2.834284 3.457210 4.500064 1.198857 3.407090 22 O 4.500064 2.439532 2.834284 3.407090 1.198857 23 O 3.348697 2.326791 3.348697 1.395620 1.395620 21 22 23 21 O 0.000000 22 O 4.489337 0.000000 23 O 2.274450 2.274450 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.0644219 0.6779116 0.5747471 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.3828383852 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.00D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000141 -0.000566 0.000000 Rot= 1.000000 0.000000 0.000000 0.000100 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709274500 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-02 7.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.26D-10 2.77D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.07D-13 7.02D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.39D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049338 -0.000122248 0.000008123 2 6 -0.000069278 -0.000024584 -0.000007433 3 6 -0.000069278 -0.000024584 0.000007433 4 6 -0.000049338 -0.000122248 -0.000008123 5 1 -0.000007456 -0.000018375 -0.000001929 6 1 -0.000007456 -0.000018375 0.000001929 7 6 -0.000109953 0.000057909 0.000003155 8 1 -0.000012715 0.000009926 -0.000000739 9 1 -0.000002413 0.000006642 -0.000000667 10 6 -0.000109953 0.000057909 -0.000003155 11 1 -0.000012715 0.000009926 0.000000739 12 1 -0.000002412 0.000006642 0.000000667 13 1 -0.000006877 -0.000001602 -0.000000042 14 1 -0.000006877 -0.000001602 0.000000042 15 6 0.000136111 -0.000265057 -0.000029731 16 1 -0.000021671 -0.000054699 0.000024714 17 6 0.000136112 -0.000265057 0.000029731 18 1 -0.000021671 -0.000054699 -0.000024714 19 6 0.000063799 0.000057056 -0.000013351 20 6 0.000063799 0.000057056 0.000013352 21 8 0.000045680 0.000179542 0.000027578 22 8 0.000045680 0.000179542 -0.000027578 23 8 0.000068224 0.000350978 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350978 RMS 0.000083294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 45 Maximum DWI gradient std dev = 0.066432380 at pt 379 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27880 NET REACTION COORDINATE UP TO THIS POINT = 12.27157 # 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 0.606987 2.364416 0.733023 2 6 0 -0.454927 1.931313 1.429815 3 6 0 -0.454927 1.931313 -1.429815 4 6 0 0.606987 2.364416 -0.733023 5 1 0 1.492712 2.726606 1.250344 6 1 0 1.492712 2.726606 -1.250344 7 6 0 -1.725125 1.435022 0.780114 8 1 0 -1.934843 0.424380 1.156221 9 1 0 -2.558471 2.047177 1.152838 10 6 0 -1.725125 1.435022 -0.780114 11 1 0 -1.934843 0.424380 -1.156221 12 1 0 -2.558471 2.047177 -1.152838 13 1 0 -0.435556 1.934217 -2.518086 14 1 0 -0.435556 1.934217 2.518086 15 6 0 1.667210 -1.076434 -0.668344 16 1 0 2.438852 -0.767771 -1.360726 17 6 0 1.667210 -1.076434 0.668344 18 1 0 2.438852 -0.767771 1.360726 19 6 0 0.350764 -1.591504 -1.132805 20 6 0 0.350764 -1.591504 1.132805 21 8 0 -0.066590 -1.755178 -2.244661 22 8 0 -0.066590 -1.755178 2.244661 23 8 0 -0.408718 -1.887381 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341923 0.000000 3 C 2.448082 2.859629 0.000000 4 C 1.466047 2.448082 1.341923 0.000000 5 H 1.087801 2.111397 3.407204 2.202143 0.000000 6 H 2.202143 3.407204 2.111397 1.087801 2.500688 7 C 2.510924 1.510569 2.596824 2.931229 3.499111 8 H 3.225483 2.129754 3.338949 3.714012 4.130041 9 H 3.208896 2.124863 3.332930 3.698276 4.108919 10 C 2.931229 2.596824 1.510569 2.510924 4.018137 11 H 3.714012 3.338949 2.129754 3.225483 4.779114 12 H 3.698276 3.332930 2.124863 3.208896 4.759096 13 H 3.441174 3.947949 1.088447 2.111496 4.306642 14 H 2.111496 1.088447 3.947949 3.441174 2.439932 15 C 3.863593 4.237012 3.758968 3.601070 4.263206 16 H 4.189286 4.842120 3.957750 3.682437 4.463579 17 C 3.601070 3.758968 4.237012 3.863593 3.851270 18 H 3.682437 3.957750 4.842120 4.189286 3.621883 19 C 4.381355 4.430169 3.625961 3.984317 5.062561 20 C 3.984317 3.625961 4.430169 4.381355 4.468102 21 O 5.127511 5.219463 3.795391 4.439573 5.893460 22 O 4.439573 3.795391 5.219463 5.127511 4.848348 23 O 4.432467 4.077858 4.077858 4.432467 5.144674 6 7 8 9 10 6 H 0.000000 7 C 4.018137 0.000000 8 H 4.779114 1.098560 0.000000 9 H 4.759096 1.099147 1.738504 0.000000 10 C 3.499111 1.560228 2.194258 2.192146 0.000000 11 H 4.130041 2.194258 2.312441 2.890352 1.098560 12 H 4.108919 2.192146 2.890352 2.305677 1.099147 13 H 2.439932 3.576354 4.245939 4.242077 2.220975 14 H 4.306642 2.220975 2.526291 2.526545 3.576354 15 C 3.851270 4.462441 4.307699 5.561478 4.222302 16 H 3.621883 5.174379 5.185119 6.262203 4.746379 17 C 4.263206 4.222302 3.932589 5.277127 4.462441 18 H 4.463579 4.746379 4.537870 5.739373 5.174379 19 C 4.468102 4.138651 3.811486 5.189202 3.686945 20 C 5.062561 3.686945 3.047678 4.658761 4.138651 21 O 4.848348 4.698657 4.450487 5.675419 3.882397 22 O 5.893460 3.882397 3.070105 4.675409 4.698657 23 O 5.144674 3.657850 3.001690 4.629387 3.657850 11 12 13 14 15 11 H 0.000000 12 H 1.738504 0.000000 13 H 2.526291 2.526545 0.000000 14 H 4.245939 4.242077 5.036171 0.000000 15 C 3.932589 5.277127 4.111835 4.861993 0.000000 16 H 4.537870 5.739373 4.111258 5.532462 1.081710 17 C 4.307699 5.561478 4.861993 4.111835 1.336688 18 H 5.185119 6.262203 5.532462 4.111258 2.192676 19 C 3.047678 4.658761 3.868851 5.135953 1.487969 20 C 3.811486 5.189202 5.135953 3.868851 2.289643 21 O 3.070105 4.675409 3.717866 6.035853 2.439577 22 O 4.450487 5.675419 6.035853 3.717866 3.457218 23 O 3.001690 4.629387 4.576689 4.576689 2.326757 16 17 18 19 20 16 H 0.000000 17 C 2.192676 0.000000 18 H 2.721452 1.081710 0.000000 19 C 2.256235 2.289643 3.355048 0.000000 20 C 3.355048 1.487969 2.256235 2.265610 0.000000 21 O 2.834353 3.457218 4.500115 1.198832 3.407088 22 O 4.500115 2.439577 2.834353 3.407088 1.198832 23 O 3.348695 2.326757 3.348695 1.395565 1.395565 21 22 23 21 O 0.000000 22 O 4.489323 0.000000 23 O 2.274430 2.274430 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0632389 0.6782909 0.5753644 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.3518980267 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000129 -0.000625 0.000000 Rot= 1.000000 0.000000 0.000000 0.000135 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709327753 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-02 7.12D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.29D-10 2.72D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.10D-13 6.86D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.46D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042817 -0.000128164 0.000007875 2 6 -0.000062052 -0.000035571 -0.000007077 3 6 -0.000062052 -0.000035571 0.000007077 4 6 -0.000042817 -0.000128164 -0.000007875 5 1 -0.000006824 -0.000018507 -0.000001848 6 1 -0.000006824 -0.000018507 0.000001848 7 6 -0.000100178 0.000044668 0.000003106 8 1 -0.000011782 0.000008789 -0.000000648 9 1 -0.000001610 0.000005412 -0.000000717 10 6 -0.000100179 0.000044668 -0.000003106 11 1 -0.000011782 0.000008789 0.000000648 12 1 -0.000001610 0.000005412 0.000000717 13 1 -0.000006132 -0.000002686 -0.000000010 14 1 -0.000006132 -0.000002686 0.000000010 15 6 0.000122815 -0.000252956 -0.000029850 16 1 -0.000024259 -0.000053218 0.000025285 17 6 0.000122815 -0.000252956 0.000029850 18 1 -0.000024259 -0.000053218 -0.000025285 19 6 0.000058378 0.000065479 -0.000014031 20 6 0.000058378 0.000065479 0.000014031 21 8 0.000040158 0.000188215 0.000028130 22 8 0.000040158 0.000188215 -0.000028130 23 8 0.000068603 0.000357074 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357074 RMS 0.000082015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 47 Maximum DWI gradient std dev = 0.069656681 at pt 284 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27884 NET REACTION COORDINATE UP TO THIS POINT = 12.55040 # 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 0.604891 2.355978 0.733059 2 6 0 -0.459283 1.928518 1.429823 3 6 0 -0.459283 1.928518 -1.429823 4 6 0 0.604891 2.355978 -0.733059 5 1 0 1.492346 2.713935 1.250362 6 1 0 1.492346 2.713935 -1.250362 7 6 0 -1.731541 1.437556 0.780113 8 1 0 -1.944804 0.427571 1.155978 9 1 0 -2.562500 2.052873 1.152971 10 6 0 -1.731541 1.437556 -0.780113 11 1 0 -1.944804 0.427571 -1.155978 12 1 0 -2.562500 2.052873 -1.152971 13 1 0 -0.439994 1.931583 -2.518095 14 1 0 -0.439994 1.931583 2.518095 15 6 0 1.677515 -1.091769 -0.668331 16 1 0 2.453764 -0.794806 -1.360731 17 6 0 1.677515 -1.091769 0.668331 18 1 0 2.453764 -0.794806 1.360731 19 6 0 0.353569 -1.587441 -1.132816 20 6 0 0.353569 -1.587441 1.132816 21 8 0 -0.065731 -1.746045 -2.244651 22 8 0 -0.065731 -1.746045 2.244651 23 8 0 -0.410310 -1.871464 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341890 0.000000 3 C 2.448112 2.859647 0.000000 4 C 1.466118 2.448112 1.341890 0.000000 5 H 1.087801 2.111384 3.407217 2.202196 0.000000 6 H 2.202196 3.407217 2.111384 1.087801 2.500723 7 C 2.510901 1.510565 2.596825 2.931229 3.499103 8 H 3.224680 2.129461 3.338560 3.713241 4.129209 9 H 3.209449 2.125002 3.333138 3.698831 4.109533 10 C 2.931229 2.596825 1.510565 2.510901 4.018135 11 H 3.713241 3.338560 2.129461 3.224680 4.778277 12 H 3.698831 3.333138 2.125002 3.209449 4.759704 13 H 3.441206 3.947967 1.088447 2.111457 4.306655 14 H 2.111457 1.088447 3.947967 3.441206 2.439910 15 C 3.873160 4.253268 3.777288 3.611325 4.266034 16 H 4.210668 4.867189 3.988372 3.706716 4.478101 17 C 3.611325 3.777288 4.253268 3.873160 3.854403 18 H 3.706716 3.988372 4.867189 4.210668 3.639748 19 C 4.369806 4.426038 3.620899 3.971589 5.047592 20 C 3.971589 3.620899 4.426038 4.369806 4.451119 21 O 5.113031 5.211435 3.784341 4.422808 5.876575 22 O 4.422808 3.784341 5.211435 5.113031 4.827798 23 O 4.408998 4.060376 4.060376 4.408998 5.119510 6 7 8 9 10 6 H 0.000000 7 C 4.018135 0.000000 8 H 4.778277 1.098556 0.000000 9 H 4.759704 1.099150 1.738724 0.000000 10 C 3.499103 1.560225 2.194083 2.192241 0.000000 11 H 4.129209 2.194083 2.311957 2.890398 1.098556 12 H 4.109533 2.192241 2.890398 2.305942 1.099150 13 H 2.439910 3.576357 4.245624 4.242225 2.220977 14 H 4.306655 2.220977 2.526236 2.526521 3.576357 15 C 3.854403 4.485212 4.331016 5.584231 4.246368 16 H 3.639748 5.204174 5.213006 6.292128 4.778842 17 C 4.266034 4.246368 3.958206 5.301073 4.485212 18 H 4.478101 4.778842 4.569850 5.771944 5.204174 19 C 4.451119 4.142172 3.818557 5.194243 3.690893 20 C 5.047592 3.690893 3.056687 4.664306 4.142172 21 O 4.827798 4.696747 4.451944 5.675338 3.880091 22 O 5.876575 3.880091 3.072577 4.675189 4.696747 23 O 5.119510 3.647443 2.996085 4.621870 3.647443 11 12 13 14 15 11 H 0.000000 12 H 1.738724 0.000000 13 H 2.526236 2.526521 0.000000 14 H 4.245624 4.242225 5.036191 0.000000 15 C 3.958206 5.301073 4.128695 4.876250 0.000000 16 H 4.569850 5.771944 4.140836 5.554487 1.081742 17 C 4.331016 5.584231 4.876250 4.128695 1.336662 18 H 5.213006 6.292128 5.554487 4.140836 2.192679 19 C 3.056687 4.664306 3.864230 5.132487 1.488042 20 C 3.818557 5.194243 5.132487 3.864230 2.289684 21 O 3.072577 4.675189 3.706722 6.028994 2.439625 22 O 4.451944 5.675338 6.028994 3.706722 3.457231 23 O 2.996085 4.621870 4.561233 4.561233 2.326715 16 17 18 19 20 16 H 0.000000 17 C 2.192679 0.000000 18 H 2.721461 1.081742 0.000000 19 C 2.256332 2.289684 3.355125 0.000000 20 C 3.355125 1.488042 2.256332 2.265632 0.000000 21 O 2.834435 3.457231 4.500165 1.198810 3.407089 22 O 4.500165 2.439625 2.834435 3.407089 1.198810 23 O 3.348685 2.326715 3.348685 1.395511 1.395511 21 22 23 21 O 0.000000 22 O 4.489303 0.000000 23 O 2.274406 2.274406 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0622250 0.6790411 0.5762017 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.4055782328 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.96D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000119 -0.000672 0.000000 Rot= 1.000000 0.000000 0.000000 0.000166 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709379929 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.34D-02 7.11D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.31D-10 2.66D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.12D-13 6.70D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.50D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037627 -0.000133655 0.000007685 2 6 -0.000056254 -0.000044439 -0.000006873 3 6 -0.000056254 -0.000044439 0.000006872 4 6 -0.000037627 -0.000133655 -0.000007685 5 1 -0.000006336 -0.000018747 -0.000001787 6 1 -0.000006336 -0.000018747 0.000001787 7 6 -0.000092751 0.000034615 0.000003109 8 1 -0.000011052 0.000008020 -0.000000642 9 1 -0.000000948 0.000004487 -0.000000766 10 6 -0.000092751 0.000034615 -0.000003109 11 1 -0.000011052 0.000008020 0.000000642 12 1 -0.000000948 0.000004487 0.000000766 13 1 -0.000005529 -0.000003599 0.000000036 14 1 -0.000005529 -0.000003599 -0.000000036 15 6 0.000111803 -0.000243123 -0.000029658 16 1 -0.000026130 -0.000051694 0.000025494 17 6 0.000111803 -0.000243123 0.000029658 18 1 -0.000026130 -0.000051694 -0.000025494 19 6 0.000054289 0.000072231 -0.000014599 20 6 0.000054289 0.000072231 0.000014599 21 8 0.000036040 0.000195534 0.000028396 22 8 0.000036040 0.000195534 -0.000028396 23 8 0.000068991 0.000360742 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360742 RMS 0.000081230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 47 Maximum DWI gradient std dev = 0.071305575 at pt 378 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27887 NET REACTION COORDINATE UP TO THIS POINT = 12.82927 # 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 0.603057 2.347063 0.733093 2 6 0 -0.463315 1.925156 1.429828 3 6 0 -0.463315 1.925156 -1.429828 4 6 0 0.603057 2.347063 -0.733093 5 1 0 1.492208 2.700810 1.250380 6 1 0 1.492208 2.700810 -1.250380 7 6 0 -1.737614 1.439551 0.780110 8 1 0 -1.954470 0.430260 1.155762 9 1 0 -2.566145 2.058065 1.153092 10 6 0 -1.737614 1.439551 -0.780110 11 1 0 -1.954470 0.430261 -1.155763 12 1 0 -2.566145 2.058065 -1.153092 13 1 0 -0.444089 1.928338 -2.518100 14 1 0 -0.444089 1.928338 2.518100 15 6 0 1.687300 -1.106745 -0.668320 16 1 0 2.467976 -0.821534 -1.360729 17 6 0 1.687300 -1.106745 0.668320 18 1 0 2.467976 -0.821534 1.360729 19 6 0 0.356155 -1.582933 -1.132830 20 6 0 0.356155 -1.582933 1.132830 21 8 0 -0.065045 -1.736442 -2.244640 22 8 0 -0.065045 -1.736442 2.244640 23 8 0 -0.411912 -1.855098 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341862 0.000000 3 C 2.448138 2.859656 0.000000 4 C 1.466186 2.448138 1.341862 0.000000 5 H 1.087801 2.111376 3.407230 2.202246 0.000000 6 H 2.202246 3.407230 2.111376 1.087801 2.500759 7 C 2.510882 1.510557 2.596821 2.931229 3.499096 8 H 3.223930 2.129171 3.338193 3.712526 4.128430 9 H 3.209947 2.125122 3.333322 3.699332 4.110087 10 C 2.931229 2.596821 1.510557 2.510882 4.018135 11 H 3.712526 3.338193 2.129171 3.223930 4.777499 12 H 3.699332 3.333322 2.125122 3.209947 4.760255 13 H 3.441236 3.947976 1.088447 2.111420 4.306669 14 H 2.111420 1.088447 3.947976 3.441236 2.439892 15 C 3.881794 4.268465 3.794399 3.620575 4.268131 16 H 4.231078 4.891214 4.017654 3.729860 4.491872 17 C 3.620575 3.794399 4.268465 3.881794 3.856725 18 H 3.729860 4.017654 4.891214 4.231078 3.656666 19 C 4.357464 4.421022 3.614752 3.957982 5.031973 20 C 3.957982 3.614752 4.421022 4.357464 4.433383 21 O 5.097868 5.202656 3.772245 4.405240 5.859129 22 O 4.405240 3.772245 5.202656 5.097868 4.806536 23 O 4.384717 4.041952 4.041952 4.384717 5.093665 6 7 8 9 10 6 H 0.000000 7 C 4.018135 0.000000 8 H 4.777499 1.098548 0.000000 9 H 4.760255 1.099154 1.738937 0.000000 10 C 3.499096 1.560221 2.193923 2.192326 0.000000 11 H 4.128430 2.193923 2.311525 2.890450 1.098548 12 H 4.110087 2.192326 2.890451 2.306184 1.099154 13 H 2.439892 3.576355 4.245321 4.242358 2.220974 14 H 4.306669 2.220974 2.526153 2.526499 3.576355 15 C 3.856725 4.506840 4.353407 5.605833 4.269210 16 H 3.656666 5.232846 5.240013 6.320899 4.810053 17 C 4.268131 4.269210 3.982772 5.323798 4.506840 18 H 4.491872 4.810053 4.600763 5.803239 5.232846 19 C 4.433383 4.144710 3.824865 5.198283 3.693737 20 C 5.031973 3.693737 3.064713 4.668739 4.144710 21 O 4.806536 4.693989 4.452781 5.674361 3.876759 22 O 5.859129 3.876759 3.074114 4.673892 4.693989 23 O 5.093665 3.636038 2.989671 4.613371 3.636038 11 12 13 14 15 11 H 0.000000 12 H 1.738937 0.000000 13 H 2.526153 2.526499 0.000000 14 H 4.245321 4.242358 5.036200 0.000000 15 C 3.982772 5.323798 4.144422 4.889563 0.000000 16 H 4.600763 5.803239 4.169104 5.575593 1.081772 17 C 4.353407 5.605833 4.889563 4.144422 1.336640 18 H 5.240014 6.320899 5.575593 4.169104 2.192678 19 C 3.064713 4.668739 3.858548 5.128227 1.488110 20 C 3.824865 5.198283 5.128227 3.858548 2.289725 21 O 3.074114 4.673892 3.694464 6.021460 2.439675 22 O 4.452782 5.674361 6.021460 3.694464 3.457248 23 O 2.989672 4.613371 4.544915 4.544915 2.326667 16 17 18 19 20 16 H 0.000000 17 C 2.192678 0.000000 18 H 2.721458 1.081772 0.000000 19 C 2.256424 2.289725 3.355197 0.000000 20 C 3.355197 1.488110 2.256424 2.265660 0.000000 21 O 2.834527 3.457248 4.500215 1.198790 3.407092 22 O 4.500215 2.439675 2.834527 3.407092 1.198790 23 O 3.348670 2.326667 3.348670 1.395459 1.395459 21 22 23 21 O 0.000000 22 O 4.489280 0.000000 23 O 2.274380 2.274380 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0613760 0.6800974 0.5772130 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.5301538289 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000114 -0.000708 0.000000 Rot= 1.000000 0.000000 0.000000 0.000190 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709431340 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.33D-02 7.11D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.32D-10 2.59D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.13D-13 6.54D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.53D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033642 -0.000138468 0.000007567 2 6 -0.000051549 -0.000051548 -0.000006834 3 6 -0.000051549 -0.000051549 0.000006834 4 6 -0.000033642 -0.000138468 -0.000007567 5 1 -0.000006008 -0.000019036 -0.000001755 6 1 -0.000006008 -0.000019036 0.000001755 7 6 -0.000087141 0.000027080 0.000003171 8 1 -0.000010509 0.000007534 -0.000000672 9 1 -0.000000382 0.000003775 -0.000000816 10 6 -0.000087141 0.000027080 -0.000003171 11 1 -0.000010509 0.000007534 0.000000672 12 1 -0.000000382 0.000003775 0.000000816 13 1 -0.000005045 -0.000004350 0.000000088 14 1 -0.000005045 -0.000004350 -0.000000088 15 6 0.000102204 -0.000234100 -0.000029199 16 1 -0.000027410 -0.000050020 0.000025393 17 6 0.000102204 -0.000234100 0.000029199 18 1 -0.000027410 -0.000050020 -0.000025393 19 6 0.000051311 0.000077408 -0.000015063 20 6 0.000051311 0.000077408 0.000015063 21 8 0.000033309 0.000201118 0.000028450 22 8 0.000033309 0.000201118 -0.000028450 23 8 0.000069725 0.000361214 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361214 RMS 0.000080501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 47 Maximum DWI gradient std dev = 0.071879272 at pt 378 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27889 NET REACTION COORDINATE UP TO THIS POINT = 13.10816 # 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 0.601427 2.337716 0.733125 2 6 0 -0.467098 1.921319 1.429828 3 6 0 -0.467098 1.921319 -1.429828 4 6 0 0.601427 2.337716 -0.733125 5 1 0 1.492255 2.687240 1.250399 6 1 0 1.492255 2.687240 -1.250399 7 6 0 -1.743436 1.441137 0.780108 8 1 0 -1.963953 0.432581 1.155570 9 1 0 -2.569483 2.062904 1.153203 10 6 0 -1.743436 1.441137 -0.780108 11 1 0 -1.963953 0.432581 -1.155570 12 1 0 -2.569483 2.062905 -1.153203 13 1 0 -0.447919 1.924574 -2.518100 14 1 0 -0.447919 1.924574 2.518100 15 6 0 1.696604 -1.121361 -0.668310 16 1 0 2.481505 -0.847896 -1.360721 17 6 0 1.696604 -1.121361 0.668310 18 1 0 2.481505 -0.847896 1.360721 19 6 0 0.358587 -1.578063 -1.132846 20 6 0 0.358587 -1.578063 1.132846 21 8 0 -0.064461 -1.726455 -2.244629 22 8 0 -0.064461 -1.726455 2.244629 23 8 0 -0.413442 -1.838442 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341837 0.000000 3 C 2.448162 2.859656 0.000000 4 C 1.466250 2.448162 1.341837 0.000000 5 H 1.087802 2.111372 3.407244 2.202296 0.000000 6 H 2.202296 3.407244 2.111372 1.087802 2.500798 7 C 2.510865 1.510546 2.596811 2.931230 3.499091 8 H 3.223224 2.128881 3.337843 3.711857 4.127693 9 H 3.210399 2.125228 3.333485 3.699788 4.110591 10 C 2.931230 2.596811 1.510546 2.510865 4.018137 11 H 3.711857 3.337843 2.128881 3.223224 4.776771 12 H 3.699787 3.333485 2.125228 3.210398 4.760758 13 H 3.441261 3.947976 1.088446 2.111386 4.306683 14 H 2.111386 1.088446 3.947976 3.441261 2.439878 15 C 3.889556 4.282720 3.810435 3.628888 4.269502 16 H 4.250530 4.914263 4.045687 3.751892 4.504858 17 C 3.628888 3.810435 4.282720 3.889556 3.858242 18 H 3.751892 4.045687 4.914263 4.250530 3.672598 19 C 4.344438 4.415283 3.607718 3.943611 5.015762 20 C 3.943611 3.607718 4.415283 4.344438 4.414955 21 O 5.082116 5.193265 3.759291 4.386973 5.841171 22 O 4.386973 3.759291 5.193265 5.082116 4.784617 23 O 4.359785 4.022821 4.022821 4.359785 5.067245 6 7 8 9 10 6 H 0.000000 7 C 4.018137 0.000000 8 H 4.776771 1.098538 0.000000 9 H 4.760758 1.099158 1.739145 0.000000 10 C 3.499091 1.560215 2.193778 2.192405 0.000000 11 H 4.127693 2.193778 2.311140 2.890511 1.098538 12 H 4.110591 2.192405 2.890511 2.306406 1.099158 13 H 2.439878 3.576345 4.245026 4.242480 2.220966 14 H 4.306683 2.220966 2.526042 2.526482 3.576345 15 C 3.858242 4.527492 4.375037 5.626451 4.291010 16 H 3.672598 5.260509 5.266255 6.348627 4.840136 17 C 4.269502 4.291010 4.006474 5.345481 4.527492 18 H 4.504858 4.840136 4.630746 5.833379 5.260509 19 C 4.414955 4.146500 3.830630 5.201563 3.695740 20 C 5.015762 3.695740 3.072035 4.672328 4.146500 21 O 4.784617 4.690590 4.453186 5.672711 3.872651 22 O 5.841171 3.872650 3.074989 4.671787 4.690590 23 O 5.067245 3.623961 2.982779 4.604226 3.623961 11 12 13 14 15 11 H 0.000000 12 H 1.739145 0.000000 13 H 2.526042 2.526482 0.000000 14 H 4.245027 4.242480 5.036200 0.000000 15 C 4.006474 5.345481 4.159137 4.902031 0.000000 16 H 4.630746 5.833379 4.196146 5.595835 1.081798 17 C 4.375037 5.626451 4.902031 4.159137 1.336620 18 H 5.266255 6.348627 5.595835 4.196146 2.192675 19 C 3.072035 4.672329 3.851992 5.123312 1.488173 20 C 3.830631 5.201563 5.123312 3.851993 2.289766 21 O 3.074989 4.671787 3.681282 6.013372 2.439727 22 O 4.453186 5.672711 6.013372 3.681282 3.457268 23 O 2.982780 4.604226 4.527947 4.527947 2.326615 16 17 18 19 20 16 H 0.000000 17 C 2.192675 0.000000 18 H 2.721442 1.081798 0.000000 19 C 2.256514 2.289766 3.355265 0.000000 20 C 3.355265 1.488173 2.256514 2.265692 0.000000 21 O 2.834625 3.457268 4.500262 1.198771 3.407100 22 O 4.500262 2.439727 2.834625 3.407100 1.198771 23 O 3.348651 2.326615 3.348651 1.395409 1.395409 21 22 23 21 O 0.000000 22 O 4.489259 0.000000 23 O 2.274355 2.274355 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0606865 0.6814059 0.5783604 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.7139923382 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.91D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000113 -0.000735 0.000000 Rot= 1.000000 0.000000 0.000000 0.000204 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709482000 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.41D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.31D-02 7.10D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.28D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.33D-10 2.54D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D-13 6.48D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.57D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030609 -0.000142422 0.000007536 2 6 -0.000047641 -0.000057148 -0.000006935 3 6 -0.000047640 -0.000057149 0.000006935 4 6 -0.000030609 -0.000142422 -0.000007536 5 1 -0.000005841 -0.000019325 -0.000001756 6 1 -0.000005841 -0.000019325 0.000001756 7 6 -0.000082761 0.000021505 0.000003286 8 1 -0.000010088 0.000007270 -0.000000727 9 1 0.000000145 0.000003202 -0.000000872 10 6 -0.000082761 0.000021506 -0.000003286 11 1 -0.000010088 0.000007271 0.000000727 12 1 0.000000146 0.000003202 0.000000872 13 1 -0.000004653 -0.000004950 0.000000137 14 1 -0.000004653 -0.000004950 -0.000000137 15 6 0.000093337 -0.000224579 -0.000028516 16 1 -0.000028246 -0.000048136 0.000025057 17 6 0.000093337 -0.000224579 0.000028516 18 1 -0.000028246 -0.000048136 -0.000025057 19 6 0.000049089 0.000081084 -0.000015434 20 6 0.000049089 0.000081084 0.000015434 21 8 0.000031799 0.000204559 0.000028337 22 8 0.000031799 0.000204558 -0.000028337 23 8 0.000070937 0.000357882 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357882 RMS 0.000079481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 47 Maximum DWI gradient std dev = 0.071937639 at pt 378 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27890 NET REACTION COORDINATE UP TO THIS POINT = 13.38706 # 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 0.599951 2.327951 0.733156 2 6 0 -0.470701 1.917070 1.429824 3 6 0 -0.470701 1.917069 -1.429824 4 6 0 0.599951 2.327951 -0.733156 5 1 0 1.492451 2.673203 1.250420 6 1 0 1.492451 2.673203 -1.250420 7 6 0 -1.749091 1.442423 0.780104 8 1 0 -1.973366 0.434647 1.155397 9 1 0 -2.572579 2.067520 1.153307 10 6 0 -1.749091 1.442423 -0.780104 11 1 0 -1.973367 0.434647 -1.155398 12 1 0 -2.572579 2.067520 -1.153307 13 1 0 -0.451553 1.920353 -2.518095 14 1 0 -0.451553 1.920353 2.518095 15 6 0 1.705463 -1.135607 -0.668301 16 1 0 2.494379 -0.873835 -1.360708 17 6 0 1.705463 -1.135607 0.668301 18 1 0 2.494379 -0.873835 1.360708 19 6 0 0.360920 -1.572890 -1.132864 20 6 0 0.360920 -1.572890 1.132864 21 8 0 -0.063916 -1.716149 -2.244620 22 8 0 -0.063916 -1.716149 2.244620 23 8 0 -0.414832 -1.821615 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341815 0.000000 3 C 2.448183 2.859648 0.000000 4 C 1.466312 2.448183 1.341815 0.000000 5 H 1.087804 2.111372 3.407258 2.202346 0.000000 6 H 2.202346 3.407258 2.111372 1.087804 2.500839 7 C 2.510850 1.510532 2.596796 2.931231 3.499088 8 H 3.222554 2.128589 3.337506 3.711226 4.126991 9 H 3.210810 2.125321 3.333630 3.700205 4.111052 10 C 2.931231 2.596796 1.510532 2.510850 4.018139 11 H 3.711226 3.337507 2.128589 3.222554 4.776085 12 H 3.700204 3.333630 2.125321 3.210810 4.761220 13 H 3.441283 3.947966 1.088444 2.111351 4.306697 14 H 2.111351 1.088444 3.947966 3.441283 2.439864 15 C 3.896469 4.296120 3.825498 3.636289 4.270117 16 H 4.269023 4.936387 4.072545 3.772813 4.517005 17 C 3.636289 3.825498 4.296120 3.896469 3.858921 18 H 3.772813 4.072546 4.936387 4.269023 3.687480 19 C 4.330788 4.408943 3.599943 3.928545 4.998971 20 C 3.928545 3.599944 4.408943 4.330788 4.395849 21 O 5.065828 5.183367 3.745616 4.368065 5.822714 22 O 4.368065 3.745617 5.183367 5.065828 4.762051 23 O 4.334306 4.003159 4.003159 4.334305 5.040305 6 7 8 9 10 6 H 0.000000 7 C 4.018139 0.000000 8 H 4.776084 1.098525 0.000000 9 H 4.761221 1.099163 1.739349 0.000000 10 C 3.499088 1.560208 2.193645 2.192477 0.000000 11 H 4.126991 2.193645 2.310795 2.890579 1.098525 12 H 4.111052 2.192477 2.890579 2.306614 1.099163 13 H 2.439864 3.576330 4.244736 4.242593 2.220954 14 H 4.306697 2.220954 2.525902 2.526470 3.576330 15 C 3.858921 4.547313 4.396061 5.646230 4.311923 16 H 3.687480 5.287265 5.291848 6.375414 4.869209 17 C 4.270116 4.311923 4.029484 5.366274 4.547313 18 H 4.517005 4.869209 4.659938 5.862478 5.287265 19 C 4.395849 4.147735 3.836044 5.204284 3.697120 20 C 4.998971 3.697120 3.078896 4.675298 4.147735 21 O 4.762050 4.686720 4.453318 5.670577 3.867971 22 O 5.822714 3.867971 3.075440 4.669101 4.686720 23 O 5.040304 3.611475 2.975683 4.594710 3.611476 11 12 13 14 15 11 H 0.000000 12 H 1.739349 0.000000 13 H 2.525902 2.526471 0.000000 14 H 4.244736 4.242593 5.036189 0.000000 15 C 4.029485 5.366274 4.172930 4.913728 0.000000 16 H 4.659939 5.862478 4.222031 5.615258 1.081823 17 C 4.396062 5.646230 4.913728 4.172930 1.336602 18 H 5.291849 6.375414 5.615258 4.222032 2.192667 19 C 3.078897 4.675299 3.844700 5.117847 1.488231 20 C 3.836045 5.204285 5.117847 3.844701 2.289805 21 O 3.075440 4.669101 3.667315 6.004820 2.439778 22 O 4.453319 5.670578 6.004820 3.667315 3.457288 23 O 2.975684 4.594710 4.510485 4.510485 2.326561 16 17 18 19 20 16 H 0.000000 17 C 2.192667 0.000000 18 H 2.721416 1.081823 0.000000 19 C 2.256599 2.289805 3.355328 0.000000 20 C 3.355328 1.488231 2.256599 2.265729 0.000000 21 O 2.834725 3.457288 4.500307 1.198754 3.407112 22 O 4.500307 2.439778 2.834725 3.407112 1.198754 23 O 3.348630 2.326561 3.348630 1.395362 1.395362 21 22 23 21 O 0.000000 22 O 4.489241 0.000000 23 O 2.274332 2.274332 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0601516 0.6829268 0.5796158 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.9483143154 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.89D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000114 -0.000755 0.000000 Rot= 1.000000 0.000000 0.000000 0.000211 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709531708 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.41D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.29D-02 7.09D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.33D-10 2.56D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D-13 6.52D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.59D-16 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028254 -0.000145343 0.000007597 2 6 -0.000044267 -0.000061344 -0.000007126 3 6 -0.000044267 -0.000061346 0.000007126 4 6 -0.000028254 -0.000145345 -0.000007597 5 1 -0.000005826 -0.000019570 -0.000001792 6 1 -0.000005826 -0.000019571 0.000001792 7 6 -0.000079070 0.000017434 0.000003449 8 1 -0.000009718 0.000007183 -0.000000809 9 1 0.000000680 0.000002707 -0.000000938 10 6 -0.000079070 0.000017436 -0.000003449 11 1 -0.000009718 0.000007184 0.000000809 12 1 0.000000681 0.000002707 0.000000938 13 1 -0.000004325 -0.000005410 0.000000179 14 1 -0.000004325 -0.000005410 -0.000000179 15 6 0.000084713 -0.000213685 -0.000027659 16 1 -0.000028770 -0.000046002 0.000024557 17 6 0.000084713 -0.000213685 0.000027659 18 1 -0.000028770 -0.000046002 -0.000024557 19 6 0.000047310 0.000083339 -0.000015685 20 6 0.000047310 0.000083339 0.000015685 21 8 0.000031249 0.000205482 0.000028070 22 8 0.000031249 0.000205482 -0.000028069 23 8 0.000072555 0.000350419 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350419 RMS 0.000077934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 47 Maximum DWI gradient std dev = 0.071950347 at pt 378 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 13.66597 # 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 0.598592 2.317765 0.733185 2 6 0 -0.474179 1.912452 1.429815 3 6 0 -0.474179 1.912452 -1.429815 4 6 0 0.598592 2.317765 -0.733185 5 1 0 1.492771 2.658661 1.250442 6 1 0 1.492771 2.658660 -1.250442 7 6 0 -1.754648 1.443493 0.780099 8 1 0 -1.982804 0.436548 1.155242 9 1 0 -2.575483 2.072018 1.153405 10 6 0 -1.754648 1.443494 -0.780099 11 1 0 -1.982805 0.436549 -1.155242 12 1 0 -2.575482 2.072019 -1.153405 13 1 0 -0.455047 1.915723 -2.518084 14 1 0 -0.455047 1.915723 2.518084 15 6 0 1.713912 -1.149459 -0.668292 16 1 0 2.506623 -0.899297 -1.360691 17 6 0 1.713912 -1.149459 0.668292 18 1 0 2.506623 -0.899297 1.360691 19 6 0 0.363198 -1.567454 -1.132885 20 6 0 0.363198 -1.567454 1.132885 21 8 0 -0.063360 -1.705576 -2.244614 22 8 0 -0.063359 -1.705576 2.244614 23 8 0 -0.416032 -1.804708 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341794 0.000000 3 C 2.448201 2.859631 0.000000 4 C 1.466370 2.448201 1.341794 0.000000 5 H 1.087805 2.111373 3.407272 2.202395 0.000000 6 H 2.202395 3.407272 2.111373 1.087805 2.500885 7 C 2.510835 1.510515 2.596776 2.931232 3.499084 8 H 3.221912 2.128293 3.337179 3.710625 4.126314 9 H 3.211188 2.125404 3.333762 3.700590 4.111478 10 C 2.931232 2.596776 1.510515 2.510835 4.018142 11 H 3.710626 3.337179 2.128293 3.221912 4.775430 12 H 3.700590 3.333761 2.125404 3.211188 4.761650 13 H 3.441300 3.947947 1.088442 2.111317 4.306709 14 H 2.111317 1.088442 3.947947 3.441300 2.439850 15 C 3.902528 4.308723 3.839656 3.642773 4.269920 16 H 4.286536 4.957625 4.098279 3.792602 4.528242 17 C 3.642773 3.839657 4.308723 3.902527 3.858702 18 H 3.792603 4.098279 4.957624 4.286536 3.701231 19 C 4.316545 4.402088 3.591534 3.912812 4.981589 20 C 3.912813 3.591534 4.402088 4.316545 4.376049 21 O 5.049034 5.173039 3.731326 4.348548 5.803751 22 O 4.348548 3.731326 5.173039 5.049034 4.738827 23 O 4.308342 3.983093 3.983093 4.308342 5.012863 6 7 8 9 10 6 H 0.000000 7 C 4.018142 0.000000 8 H 4.775429 1.098510 0.000000 9 H 4.761651 1.099168 1.739550 0.000000 10 C 3.499084 1.560199 2.193522 2.192545 0.000000 11 H 4.126314 2.193522 2.310484 2.890654 1.098510 12 H 4.111478 2.192545 2.890655 2.306810 1.099168 13 H 2.439850 3.576308 4.244446 4.242701 2.220936 14 H 4.306709 2.220936 2.525735 2.526465 3.576308 15 C 3.858701 4.566415 4.416605 5.665281 4.332068 16 H 3.701231 5.313199 5.316893 6.401343 4.897366 17 C 4.269920 4.332068 4.051944 5.386294 4.566416 18 H 4.528242 4.897365 4.688459 5.890627 5.313199 19 C 4.376048 4.148564 3.841260 5.206604 3.698045 20 C 4.981589 3.698045 3.085490 4.677823 4.148565 21 O 4.738826 4.682519 4.453312 5.668114 3.862887 22 O 5.803750 3.862887 3.075661 4.666017 4.682520 23 O 5.012862 3.598786 2.968600 4.585038 3.598786 11 12 13 14 15 11 H 0.000000 12 H 1.739550 0.000000 13 H 2.525735 2.526465 0.000000 14 H 4.244447 4.242701 5.036169 0.000000 15 C 4.051945 5.386294 4.185863 4.924705 0.000000 16 H 4.688460 5.890627 4.246808 5.633891 1.081845 17 C 4.416607 5.665281 4.924704 4.185864 1.336584 18 H 5.316895 6.401343 5.633890 4.246809 2.192657 19 C 3.085492 4.677824 3.836772 5.111910 1.488286 20 C 3.841261 5.206605 5.111910 3.836773 2.289844 21 O 3.075662 4.666018 3.652671 5.995876 2.439826 22 O 4.453313 5.668114 5.995875 3.652672 3.457309 23 O 2.968601 4.585039 4.492647 4.492647 2.326506 16 17 18 19 20 16 H 0.000000 17 C 2.192657 0.000000 18 H 2.721382 1.081845 0.000000 19 C 2.256679 2.289844 3.355388 0.000000 20 C 3.355388 1.488286 2.256679 2.265770 0.000000 21 O 2.834822 3.457309 4.500347 1.198737 3.407129 22 O 4.500347 2.439826 2.834822 3.407129 1.198737 23 O 3.348606 2.326506 3.348606 1.395320 1.395320 21 22 23 21 O 0.000000 22 O 4.489229 0.000000 23 O 2.274313 2.274313 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0597673 0.6846321 0.5809593 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 769.2268323748 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000118 -0.000769 0.000000 Rot= 1.000000 0.000000 0.000000 0.000211 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.709580120 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641718. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-01 1.42D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-02 7.09D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-04 2.28D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.28D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.33D-10 2.58D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.13D-13 6.56D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.57D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026344 -0.000147019 0.000007736 2 6 -0.000041202 -0.000064118 -0.000007357 3 6 -0.000041202 -0.000064122 0.000007357 4 6 -0.000026343 -0.000147022 -0.000007736 5 1 -0.000005948 -0.000019726 -0.000001861 6 1 -0.000005948 -0.000019727 0.000001861 7 6 -0.000075616 0.000014520 0.000003650 8 1 -0.000009338 0.000007233 -0.000000915 9 1 0.000001248 0.000002246 -0.000001015 10 6 -0.000075619 0.000014525 -0.000003651 11 1 -0.000009339 0.000007236 0.000000915 12 1 0.000001249 0.000002247 0.000001015 13 1 -0.000004037 -0.000005739 0.000000212 14 1 -0.000004037 -0.000005738 -0.000000212 15 6 0.000076101 -0.000201077 -0.000026684 16 1 -0.000029089 -0.000043580 0.000023942 17 6 0.000076101 -0.000201078 0.000026684 18 1 -0.000029089 -0.000043580 -0.000023942 19 6 0.000045679 0.000084202 -0.000015768 20 6 0.000045679 0.000084202 0.000015768 21 8 0.000031353 0.000203614 0.000027646 22 8 0.000031353 0.000203613 -0.000027646 23 8 0.000074388 0.000338887 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338887 RMS 0.000075733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 47 Maximum DWI gradient std dev = 0.072238528 at pt 284 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 13.94489 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -612.679311 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03027 -13.94489 2 -0.03022 -13.66597 3 -0.03017 -13.38706 4 -0.03012 -13.10816 5 -0.03007 -12.82927 6 -0.03002 -12.55040 7 -0.02996 -12.27157 8 -0.02991 -11.99276 9 -0.02985 -11.71398 10 -0.02979 -11.43521 11 -0.02972 -11.15643 12 -0.02965 -10.87764 13 -0.02957 -10.59884 14 -0.02949 -10.32000 15 -0.02939 -10.04114 16 -0.02928 -9.76225 17 -0.02915 -9.48335 18 -0.02901 -9.20443 19 -0.02884 -8.92551 20 -0.02864 -8.64658 21 -0.02842 -8.36766 22 -0.02817 -8.08873 23 -0.02788 -7.80980 24 -0.02756 -7.53086 25 -0.02720 -7.25193 26 -0.02680 -6.97300 27 -0.02636 -6.69406 28 -0.02587 -6.41513 29 -0.02532 -6.13620 30 -0.02472 -5.85728 31 -0.02405 -5.57836 32 -0.02331 -5.29944 33 -0.02251 -5.02052 34 -0.02163 -4.74160 35 -0.02068 -4.46268 36 -0.01964 -4.18376 37 -0.01851 -3.90483 38 -0.01730 -3.62591 39 -0.01599 -3.34699 40 -0.01459 -3.06807 41 -0.01311 -2.78915 42 -0.01156 -2.51022 43 -0.00995 -2.23130 44 -0.00830 -1.95239 45 -0.00665 -1.67347 46 -0.00503 -1.39456 47 -0.00350 -1.11565 48 -0.00214 -0.83674 49 -0.00103 -0.55784 50 -0.00028 -0.27896 51 0.00000 0.00000 52 -0.00032 0.27897 53 -0.00133 0.55786 54 -0.00311 0.83677 55 -0.00570 1.11569 56 -0.00911 1.39462 57 -0.01328 1.67354 58 -0.01813 1.95247 59 -0.02357 2.23140 60 -0.02946 2.51032 61 -0.03567 2.78925 62 -0.04203 3.06817 63 -0.04837 3.34709 64 -0.05450 3.62600 65 -0.06021 3.90490 66 -0.06527 4.18377 67 -0.06948 4.46257 68 -0.07263 4.74113 69 -0.07463 5.01882 70 -0.07557 5.29128 71 -0.07595 5.55753 72 -0.07619 5.83507 73 -0.07635 6.11374 74 -0.07644 6.39228 -------------------------------------------------------------------------- Total number of points: 73 Total number of gradient calculations: 74 Total number of Hessian calculations: 74 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598592 2.317765 0.733185 2 6 0 -0.474179 1.912452 1.429815 3 6 0 -0.474179 1.912452 -1.429815 4 6 0 0.598592 2.317765 -0.733185 5 1 0 1.492771 2.658661 1.250442 6 1 0 1.492771 2.658660 -1.250442 7 6 0 -1.754648 1.443493 0.780099 8 1 0 -1.982804 0.436548 1.155242 9 1 0 -2.575483 2.072018 1.153405 10 6 0 -1.754648 1.443494 -0.780099 11 1 0 -1.982805 0.436549 -1.155242 12 1 0 -2.575482 2.072019 -1.153405 13 1 0 -0.455047 1.915723 -2.518084 14 1 0 -0.455047 1.915723 2.518084 15 6 0 1.713912 -1.149459 -0.668292 16 1 0 2.506623 -0.899297 -1.360691 17 6 0 1.713912 -1.149459 0.668292 18 1 0 2.506623 -0.899297 1.360691 19 6 0 0.363198 -1.567454 -1.132885 20 6 0 0.363198 -1.567454 1.132885 21 8 0 -0.063360 -1.705576 -2.244614 22 8 0 -0.063359 -1.705576 2.244614 23 8 0 -0.416032 -1.804708 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341794 0.000000 3 C 2.448201 2.859631 0.000000 4 C 1.466370 2.448201 1.341794 0.000000 5 H 1.087805 2.111373 3.407272 2.202395 0.000000 6 H 2.202395 3.407272 2.111373 1.087805 2.500885 7 C 2.510835 1.510515 2.596776 2.931232 3.499084 8 H 3.221912 2.128293 3.337179 3.710625 4.126314 9 H 3.211188 2.125404 3.333762 3.700590 4.111478 10 C 2.931232 2.596776 1.510515 2.510835 4.018142 11 H 3.710626 3.337179 2.128293 3.221912 4.775430 12 H 3.700590 3.333761 2.125404 3.211188 4.761650 13 H 3.441300 3.947947 1.088442 2.111317 4.306709 14 H 2.111317 1.088442 3.947947 3.441300 2.439850 15 C 3.902528 4.308723 3.839656 3.642773 4.269920 16 H 4.286536 4.957625 4.098279 3.792602 4.528242 17 C 3.642773 3.839657 4.308723 3.902527 3.858702 18 H 3.792603 4.098279 4.957624 4.286536 3.701231 19 C 4.316545 4.402088 3.591534 3.912812 4.981589 20 C 3.912813 3.591534 4.402088 4.316545 4.376049 21 O 5.049034 5.173039 3.731326 4.348548 5.803751 22 O 4.348548 3.731326 5.173039 5.049034 4.738827 23 O 4.308342 3.983093 3.983093 4.308342 5.012863 6 7 8 9 10 6 H 0.000000 7 C 4.018142 0.000000 8 H 4.775429 1.098510 0.000000 9 H 4.761651 1.099168 1.739550 0.000000 10 C 3.499084 1.560199 2.193522 2.192545 0.000000 11 H 4.126314 2.193522 2.310484 2.890654 1.098510 12 H 4.111478 2.192545 2.890655 2.306810 1.099168 13 H 2.439850 3.576308 4.244446 4.242701 2.220936 14 H 4.306709 2.220936 2.525735 2.526465 3.576308 15 C 3.858701 4.566415 4.416605 5.665281 4.332068 16 H 3.701231 5.313199 5.316893 6.401343 4.897366 17 C 4.269920 4.332068 4.051944 5.386294 4.566416 18 H 4.528242 4.897365 4.688459 5.890627 5.313199 19 C 4.376048 4.148564 3.841260 5.206604 3.698045 20 C 4.981589 3.698045 3.085490 4.677823 4.148565 21 O 4.738826 4.682519 4.453312 5.668114 3.862887 22 O 5.803750 3.862887 3.075661 4.666017 4.682520 23 O 5.012862 3.598786 2.968600 4.585038 3.598786 11 12 13 14 15 11 H 0.000000 12 H 1.739550 0.000000 13 H 2.525735 2.526465 0.000000 14 H 4.244447 4.242701 5.036169 0.000000 15 C 4.051945 5.386294 4.185863 4.924705 0.000000 16 H 4.688460 5.890627 4.246808 5.633891 1.081845 17 C 4.416607 5.665281 4.924704 4.185864 1.336584 18 H 5.316895 6.401343 5.633890 4.246809 2.192657 19 C 3.085492 4.677824 3.836772 5.111910 1.488286 20 C 3.841261 5.206605 5.111910 3.836773 2.289844 21 O 3.075662 4.666018 3.652671 5.995876 2.439826 22 O 4.453313 5.668114 5.995875 3.652672 3.457309 23 O 2.968601 4.585039 4.492647 4.492647 2.326506 16 17 18 19 20 16 H 0.000000 17 C 2.192657 0.000000 18 H 2.721382 1.081845 0.000000 19 C 2.256679 2.289844 3.355388 0.000000 20 C 3.355388 1.488286 2.256679 2.265770 0.000000 21 O 2.834822 3.457309 4.500347 1.198737 3.407129 22 O 4.500347 2.439826 2.834822 3.407129 1.198737 23 O 3.348606 2.326506 3.348606 1.395320 1.395320 21 22 23 21 O 0.000000 22 O 4.489229 0.000000 23 O 2.274313 2.274313 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0597673 0.6846321 0.5809593 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22166 -19.17369 -19.17369 -10.34780 -10.34778 Alpha occ. eigenvalues -- -10.24921 -10.24834 -10.18943 -10.18938 -10.18918 Alpha occ. eigenvalues -- -10.18906 -10.18603 -10.18571 -1.14562 -1.08291 Alpha occ. eigenvalues -- -1.04455 -0.84978 -0.83251 -0.74338 -0.74069 Alpha occ. eigenvalues -- -0.70272 -0.63559 -0.62191 -0.59845 -0.58998 Alpha occ. eigenvalues -- -0.51680 -0.50513 -0.50251 -0.48123 -0.47443 Alpha occ. eigenvalues -- -0.46495 -0.45063 -0.44532 -0.42488 -0.42091 Alpha occ. eigenvalues -- -0.41441 -0.41405 -0.38661 -0.36394 -0.34161 Alpha occ. eigenvalues -- -0.33290 -0.32670 -0.32297 -0.32025 -0.30554 Alpha occ. eigenvalues -- -0.29299 -0.20952 Alpha virt. eigenvalues -- -0.10899 -0.02502 0.03111 0.05831 0.08386 Alpha virt. eigenvalues -- 0.09881 0.09958 0.11711 0.12689 0.12952 Alpha virt. eigenvalues -- 0.14320 0.16016 0.16191 0.17019 0.18612 Alpha virt. eigenvalues -- 0.19357 0.22123 0.22433 0.23082 0.24711 Alpha virt. eigenvalues -- 0.26514 0.30243 0.30648 0.33522 0.39845 Alpha virt. eigenvalues -- 0.39976 0.40589 0.44889 0.47392 0.48044 Alpha virt. eigenvalues -- 0.48718 0.50141 0.52376 0.52886 0.53321 Alpha virt. eigenvalues -- 0.57928 0.58214 0.58397 0.58478 0.60775 Alpha virt. eigenvalues -- 0.62146 0.62975 0.64289 0.65895 0.66428 Alpha virt. eigenvalues -- 0.67725 0.67952 0.71396 0.73039 0.74323 Alpha virt. eigenvalues -- 0.74462 0.77183 0.77749 0.78643 0.80494 Alpha virt. eigenvalues -- 0.82347 0.83111 0.83858 0.84379 0.87061 Alpha virt. eigenvalues -- 0.87683 0.88277 0.90436 0.92305 0.92966 Alpha virt. eigenvalues -- 0.93072 0.93608 0.95050 0.95450 0.97323 Alpha virt. eigenvalues -- 0.97406 1.01908 1.03721 1.04863 1.04953 Alpha virt. eigenvalues -- 1.08086 1.10047 1.11542 1.14743 1.15644 Alpha virt. eigenvalues -- 1.21204 1.22878 1.26687 1.30589 1.32375 Alpha virt. eigenvalues -- 1.34401 1.35830 1.35936 1.41650 1.45939 Alpha virt. eigenvalues -- 1.47683 1.47700 1.50172 1.50957 1.52953 Alpha virt. eigenvalues -- 1.54085 1.60570 1.69088 1.69819 1.71480 Alpha virt. eigenvalues -- 1.74220 1.74568 1.77474 1.78608 1.80663 Alpha virt. eigenvalues -- 1.82014 1.82965 1.84040 1.84400 1.88087 Alpha virt. eigenvalues -- 1.90301 1.91570 1.92213 1.93851 1.97825 Alpha virt. eigenvalues -- 2.00779 2.00849 2.02114 2.05928 2.06825 Alpha virt. eigenvalues -- 2.09879 2.13856 2.14760 2.20825 2.20891 Alpha virt. eigenvalues -- 2.22716 2.23973 2.26630 2.31084 2.31285 Alpha virt. eigenvalues -- 2.34655 2.35510 2.45384 2.49457 2.50171 Alpha virt. eigenvalues -- 2.52505 2.54202 2.58340 2.60153 2.62108 Alpha virt. eigenvalues -- 2.63841 2.64413 2.66721 2.67483 2.71267 Alpha virt. eigenvalues -- 2.71814 2.75354 2.80889 2.92493 2.97260 Alpha virt. eigenvalues -- 2.97272 3.01881 3.13074 3.20639 3.21608 Alpha virt. eigenvalues -- 3.94568 3.98891 4.08040 4.11727 4.19848 Alpha virt. eigenvalues -- 4.21572 4.31846 4.34183 4.37555 4.44402 Alpha virt. eigenvalues -- 4.44873 4.67604 4.86221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849309 0.669677 -0.032087 0.416446 0.362168 -0.049580 2 C 0.669677 4.903918 -0.028366 -0.032087 -0.050654 0.006154 3 C -0.032087 -0.028366 4.903918 0.669677 0.006154 -0.050654 4 C 0.416446 -0.032087 0.669677 4.849309 -0.049580 0.362168 5 H 0.362168 -0.050654 0.006154 -0.049580 0.619896 -0.005801 6 H -0.049580 0.006154 -0.050654 0.362168 -0.005801 0.619896 7 C -0.026551 0.373446 -0.027350 -0.031131 0.006524 -0.000130 8 H -0.001320 -0.034402 0.001665 0.001347 -0.000172 0.000011 9 H -0.001310 -0.033424 0.001603 0.001351 -0.000177 0.000011 10 C -0.031131 -0.027350 0.373446 -0.026551 -0.000130 0.006524 11 H 0.001347 0.001665 -0.034402 -0.001320 0.000011 -0.000172 12 H 0.001351 0.001603 -0.033424 -0.001310 0.000011 -0.000177 13 H 0.005624 0.000066 0.361927 -0.037658 -0.000151 -0.008562 14 H -0.037658 0.361927 0.000066 0.005624 -0.008562 -0.000151 15 C -0.001814 -0.001009 0.002334 0.003692 -0.000017 0.000050 16 H -0.000049 -0.000009 0.000128 0.000263 -0.000002 0.000067 17 C 0.003692 0.002334 -0.001009 -0.001814 0.000050 -0.000017 18 H 0.000263 0.000128 -0.000009 -0.000049 0.000067 -0.000002 19 C -0.000032 0.000054 0.003064 0.000551 0.000000 0.000008 20 C 0.000551 0.003064 0.000054 -0.000032 0.000008 0.000000 21 O 0.000005 0.000012 -0.000337 -0.000210 0.000000 -0.000001 22 O -0.000210 -0.000337 0.000012 0.000005 -0.000001 0.000000 23 O -0.000028 -0.000365 -0.000365 -0.000028 0.000000 0.000000 7 8 9 10 11 12 1 C -0.026551 -0.001320 -0.001310 -0.031131 0.001347 0.001351 2 C 0.373446 -0.034402 -0.033424 -0.027350 0.001665 0.001603 3 C -0.027350 0.001665 0.001603 0.373446 -0.034402 -0.033424 4 C -0.031131 0.001347 0.001351 -0.026551 -0.001320 -0.001310 5 H 0.006524 -0.000172 -0.000177 -0.000130 0.000011 0.000011 6 H -0.000130 0.000011 0.000011 0.006524 -0.000172 -0.000177 7 C 5.070410 0.364483 0.365342 0.338896 -0.030633 -0.030676 8 H 0.364483 0.568224 -0.038341 -0.030633 -0.010777 0.004335 9 H 0.365342 -0.038341 0.590062 -0.030676 0.004335 -0.011226 10 C 0.338896 -0.030633 -0.030676 5.070410 0.364483 0.365342 11 H -0.030633 -0.010777 0.004335 0.364483 0.568224 -0.038341 12 H -0.030676 0.004335 -0.011226 0.365342 -0.038341 0.590062 13 H 0.004169 -0.000119 -0.000124 -0.051338 -0.000679 -0.000740 14 H -0.051338 -0.000679 -0.000740 0.004169 -0.000119 -0.000124 15 C 0.000098 -0.000025 -0.000003 -0.000281 0.000089 0.000006 16 H 0.000000 0.000000 0.000000 0.000004 -0.000007 0.000000 17 C -0.000281 0.000089 0.000006 0.000098 -0.000025 -0.000003 18 H 0.000004 -0.000007 0.000000 0.000000 0.000000 0.000000 19 C 0.000156 0.000039 -0.000004 -0.000673 0.001286 0.000031 20 C -0.000673 0.001286 0.000031 0.000156 0.000039 -0.000004 21 O -0.000017 -0.000015 0.000000 -0.001028 0.002941 -0.000002 22 O -0.001028 0.002941 -0.000002 -0.000017 -0.000015 0.000000 23 O 0.000317 0.001070 0.000026 0.000317 0.001070 0.000026 13 14 15 16 17 18 1 C 0.005624 -0.037658 -0.001814 -0.000049 0.003692 0.000263 2 C 0.000066 0.361927 -0.001009 -0.000009 0.002334 0.000128 3 C 0.361927 0.000066 0.002334 0.000128 -0.001009 -0.000009 4 C -0.037658 0.005624 0.003692 0.000263 -0.001814 -0.000049 5 H -0.000151 -0.008562 -0.000017 -0.000002 0.000050 0.000067 6 H -0.008562 -0.000151 0.000050 0.000067 -0.000017 -0.000002 7 C 0.004169 -0.051338 0.000098 0.000000 -0.000281 0.000004 8 H -0.000119 -0.000679 -0.000025 0.000000 0.000089 -0.000007 9 H -0.000124 -0.000740 -0.000003 0.000000 0.000006 0.000000 10 C -0.051338 0.004169 -0.000281 0.000004 0.000098 0.000000 11 H -0.000679 -0.000119 0.000089 -0.000007 -0.000025 0.000000 12 H -0.000740 -0.000124 0.000006 0.000000 -0.000003 0.000000 13 H 0.594414 0.000008 -0.000004 0.000006 -0.000001 0.000000 14 H 0.000008 0.594414 -0.000001 0.000000 -0.000004 0.000006 15 C -0.000004 -0.000001 5.196714 0.358142 0.466722 -0.030421 16 H 0.000006 0.000000 0.358142 0.507874 -0.030421 -0.001981 17 C -0.000001 -0.000004 0.466722 -0.030421 5.196714 0.358142 18 H 0.000000 0.000006 -0.030421 -0.001981 0.358142 0.507874 19 C -0.000027 0.000003 0.343522 -0.027974 -0.025601 0.004259 20 C 0.000003 -0.000027 -0.025601 0.004259 0.343522 -0.027974 21 O 0.000097 0.000000 -0.067517 -0.000182 0.004243 -0.000036 22 O 0.000000 0.000097 0.004243 -0.000036 -0.067517 -0.000182 23 O -0.000002 -0.000002 -0.095227 0.002407 -0.095227 0.002407 19 20 21 22 23 1 C -0.000032 0.000551 0.000005 -0.000210 -0.000028 2 C 0.000054 0.003064 0.000012 -0.000337 -0.000365 3 C 0.003064 0.000054 -0.000337 0.000012 -0.000365 4 C 0.000551 -0.000032 -0.000210 0.000005 -0.000028 5 H 0.000000 0.000008 0.000000 -0.000001 0.000000 6 H 0.000008 0.000000 -0.000001 0.000000 0.000000 7 C 0.000156 -0.000673 -0.000017 -0.001028 0.000317 8 H 0.000039 0.001286 -0.000015 0.002941 0.001070 9 H -0.000004 0.000031 0.000000 -0.000002 0.000026 10 C -0.000673 0.000156 -0.001028 -0.000017 0.000317 11 H 0.001286 0.000039 0.002941 -0.000015 0.001070 12 H 0.000031 -0.000004 -0.000002 0.000000 0.000026 13 H -0.000027 0.000003 0.000097 0.000000 -0.000002 14 H 0.000003 -0.000027 0.000000 0.000097 -0.000002 15 C 0.343522 -0.025601 -0.067517 0.004243 -0.095227 16 H -0.027974 0.004259 -0.000182 -0.000036 0.002407 17 C -0.025601 0.343522 0.004243 -0.067517 -0.095227 18 H 0.004259 -0.027974 -0.000036 -0.000182 0.002407 19 C 4.296476 -0.039185 0.592205 -0.000300 0.223367 20 C -0.039185 4.296476 -0.000300 0.592205 0.223367 21 O 0.592205 -0.000300 7.966760 -0.000029 -0.062463 22 O -0.000300 0.592205 -0.000029 7.966760 -0.062463 23 O 0.223367 0.223367 -0.062463 -0.062463 8.336664 Mulliken charges: 1 1 C -0.128661 2 C -0.116046 3 C -0.116046 4 C -0.128661 5 H 0.120357 6 H 0.120357 7 C -0.324035 8 H 0.170998 9 H 0.153261 10 C -0.324035 11 H 0.170998 12 H 0.153261 13 H 0.133091 14 H 0.133091 15 C -0.153693 16 H 0.187510 17 C -0.153693 18 H 0.187510 19 C 0.628776 20 C 0.628776 21 O -0.434125 22 O -0.434125 23 O -0.474866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008304 2 C 0.017045 3 C 0.017045 4 C -0.008304 7 C 0.000224 10 C 0.000224 15 C 0.033818 17 C 0.033818 19 C 0.628776 20 C 0.628776 21 O -0.434125 22 O -0.434125 23 O -0.474866 APT charges: 1 1 C -0.514674 2 C -0.542404 3 C -0.542404 4 C -0.514674 5 H 0.534164 6 H 0.534163 7 C -0.907743 8 H 0.269796 9 H 0.642811 10 C -0.907743 11 H 0.269796 12 H 0.642811 13 H 0.528004 14 H 0.528004 15 C -0.500463 16 H 0.608218 17 C -0.500463 18 H 0.608218 19 C -0.266780 20 C -0.266780 21 O 0.279820 22 O 0.279820 23 O -0.261498 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019490 2 C -0.014400 3 C -0.014400 4 C 0.019489 7 C 0.004864 10 C 0.004864 15 C 0.107755 17 C 0.107755 19 C -0.266780 20 C -0.266780 21 O 0.279820 22 O 0.279820 23 O -0.261498 Electronic spatial extent (au): = 2198.4635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0120 Y= 1.4260 Z= 0.0000 Tot= 3.3325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4011 YY= -78.9788 ZZ= -81.2862 XY= -4.8959 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.8209 YY= -3.7567 ZZ= -6.0642 XY= -4.8959 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7320 YYY= -43.2126 ZZZ= 0.0000 XYY= 8.9819 XXY= -8.8004 XXZ= 0.0000 XZZ= 6.3797 YZZ= 12.4875 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.0234 YYYY= -1464.9508 ZZZZ= -853.8232 XXXY= 131.8146 XXXZ= 0.0000 YYYX= 147.6881 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -326.6216 XXZZ= -220.8757 YYZZ= -394.1039 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.7001 N-N= 7.692268323748D+02 E-N=-2.965882575356D+03 KE= 6.070517419755D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 161.039 18.901 110.041 0.000 0.000 247.314 This type of calculation cannot be archived. IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 1 days 2 hours 6 minutes 7.6 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 8 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 30 20:47:38 2015.