Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10026949/Gau-15373.inp" -scrdir="/home/scan-user-1/run/10026949/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15374. 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 21-Feb-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3709043.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) b3lyp/6-31g(d) geom=connectivity int=gri d=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=200,44=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=-5,75=-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=4,42=200,44=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=-5,75=-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=4,42=200,44=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; ------------------------- ex2 endo irc b3lyp 6-31gd ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81366 0.70542 1.46692 C -0.81392 -0.70602 1.46666 C -1.10308 -1.36644 0.28671 C 0.75585 -0.69166 -0.88998 C 0.75581 0.69173 -0.88987 H -0.37084 -1.24588 2.29971 H -0.37036 1.24482 2.30016 O 1.79726 -1.14409 -0.0833 O 1.79739 1.14406 -0.08328 C -1.10267 1.36636 0.28722 H -0.96362 2.44528 0.23879 C -2.08269 0.77912 -0.70717 H -3.08769 1.1401 -0.44859 H -1.88291 1.17238 -1.71303 C -2.08272 -0.77855 -0.70767 C 2.58741 -0.00002 0.20787 H 2.85497 -0.00009 1.26821 H 3.495 -0.00005 -0.42161 H 0.45049 1.34633 -1.69467 H 0.45059 -1.34614 -1.69491 H -3.08784 -1.13965 -0.44974 H -1.88255 -1.17118 -1.7137 H -0.96437 -2.44539 0.23791 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 = 200 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 -0.813664 0.705423 1.466923 2 6 0 -0.813924 -0.706020 1.466659 3 6 0 -1.103083 -1.366435 0.286706 4 6 0 0.755845 -0.691659 -0.889981 5 6 0 0.755814 0.691732 -0.889869 6 1 0 -0.370842 -1.245877 2.299710 7 1 0 -0.370360 1.244817 2.300156 8 8 0 1.797259 -1.144090 -0.083295 9 8 0 1.797392 1.144056 -0.083283 10 6 0 -1.102666 1.366357 0.287218 11 1 0 -0.963621 2.445283 0.238793 12 6 0 -2.082692 0.779123 -0.707173 13 1 0 -3.087693 1.140096 -0.448588 14 1 0 -1.882914 1.172379 -1.713028 15 6 0 -2.082718 -0.778545 -0.707672 16 6 0 2.587410 -0.000021 0.207871 17 1 0 2.854972 -0.000085 1.268210 18 1 0 3.495002 -0.000052 -0.421607 19 1 0 0.450491 1.346326 -1.694674 20 1 0 0.450594 -1.346137 -1.694907 21 1 0 -3.087840 -1.139649 -0.449738 22 1 0 -1.882554 -1.171177 -1.713698 23 1 0 -0.964370 -2.445387 0.237908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401931 1.382769 0.000000 4 C 3.157561 2.831631 2.301201 0.000000 5 C 2.831593 3.157691 3.012620 1.383391 0.000000 6 H 2.167302 1.087079 2.145436 3.427931 3.898345 7 H 1.087079 2.167310 3.377795 3.898109 3.427890 8 O 3.555389 3.067986 2.932290 1.392831 2.259516 9 O 3.068086 3.555850 3.853857 2.259520 1.392861 10 C 1.382773 2.401916 2.732792 3.012522 2.301000 11 H 2.134925 3.385377 3.814569 3.751146 2.702827 12 C 2.518443 2.922493 2.559463 3.202173 2.845722 13 H 3.004885 3.499477 3.280554 4.280530 3.894651 14 H 3.387245 3.844676 3.324552 3.333931 2.805619 15 C 2.922588 2.518494 1.514624 2.845738 3.201902 16 C 3.694613 3.694869 3.936120 2.244610 2.244616 17 H 3.741139 3.741460 4.300751 3.089077 3.089074 18 H 4.756978 4.757182 4.848824 2.863682 2.863736 19 H 3.464757 3.975537 3.701153 2.212274 1.081400 20 H 3.975477 3.464716 2.518157 1.081400 2.212274 21 H 3.499965 3.005213 2.129094 3.894666 4.280344 22 H 3.844542 3.387183 2.155764 2.805280 3.333183 23 H 3.385379 2.134915 1.088926 2.703116 3.751324 6 7 8 9 10 6 H 0.000000 7 H 2.490694 0.000000 8 O 3.223311 4.010771 0.000000 9 O 4.011443 3.223365 2.288146 0.000000 10 C 3.377789 2.145452 3.853465 2.932068 0.000000 11 H 4.268891 2.458108 4.539801 3.069221 1.088926 12 C 4.009040 3.491845 4.375156 3.946830 1.514631 13 H 4.541727 3.866582 5.404970 4.898726 2.129069 14 H 4.923047 4.289372 4.643892 4.025112 2.155783 15 C 3.491886 4.009139 3.946858 4.375101 2.559475 16 C 3.831345 3.830885 1.420567 1.420497 3.935727 17 H 3.608582 3.607972 2.062540 2.062539 4.300280 18 H 4.889008 4.888631 2.074996 2.074928 4.848511 19 H 4.832102 4.079555 3.257683 2.109890 2.518054 20 H 4.079433 4.831929 2.109887 3.257646 3.701224 21 H 3.866889 4.542278 4.898826 5.405098 3.280867 22 H 4.289324 4.922883 4.024919 4.643335 3.324300 23 H 2.458074 4.268878 3.069713 4.540330 3.814571 11 12 13 14 15 11 H 0.000000 12 C 2.218842 0.000000 13 H 2.586056 1.098724 0.000000 14 H 2.504993 1.098320 1.746809 0.000000 15 C 3.541361 1.557668 2.181349 2.203807 0.000000 16 C 4.311646 4.822263 5.825599 5.004815 4.822283 17 H 4.649858 5.374926 6.289887 5.719267 5.375025 18 H 5.127876 5.639090 6.680759 5.653702 5.639046 19 H 2.635472 2.777390 3.756861 2.339952 3.450565 20 H 4.484871 3.451070 4.500460 3.433440 2.777492 21 H 4.223520 2.181348 2.279745 2.897106 1.098725 22 H 4.211347 2.203819 2.897386 2.343556 1.098323 23 H 4.890670 3.541368 4.223206 4.211663 2.218825 16 17 18 19 20 16 C 0.000000 17 H 1.093576 0.000000 18 H 1.104521 1.806964 0.000000 19 H 3.162080 4.046360 3.564054 0.000000 20 H 3.162052 4.046350 3.563939 2.692463 0.000000 21 H 5.825776 6.290228 6.680814 4.499969 3.756807 22 H 5.004459 5.719037 5.653242 3.432387 2.339774 23 H 4.312292 4.650634 5.128413 4.484840 2.635573 21 22 23 21 H 0.000000 22 H 1.746798 0.000000 23 H 2.585911 2.505083 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533377 0.9990132 0.9274069 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1380512835 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586538 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.50D-07 9.70D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.67D-10 3.58D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.86D-13 8.15D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.36D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60787 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45311 -0.45144 -0.43987 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37955 -0.36267 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32854 -0.32253 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19049 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14564 0.15451 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17519 0.18003 0.19724 Alpha virt. eigenvalues -- 0.20299 0.21249 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32869 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50572 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69179 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81304 0.82472 0.83568 Alpha virt. eigenvalues -- 0.84779 0.84912 0.85908 0.86660 0.88226 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95053 0.96228 0.97336 0.98563 1.01138 Alpha virt. eigenvalues -- 1.05340 1.07604 1.12047 1.12964 1.14031 Alpha virt. eigenvalues -- 1.14806 1.19961 1.20298 1.25151 1.28992 Alpha virt. eigenvalues -- 1.31436 1.32928 1.39995 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46297 1.48674 1.53314 1.56373 1.58421 Alpha virt. eigenvalues -- 1.62901 1.64397 1.67994 1.73241 1.74687 Alpha virt. eigenvalues -- 1.75981 1.79210 1.85799 1.87093 1.89378 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01310 2.01545 2.02324 2.05918 2.07780 Alpha virt. eigenvalues -- 2.09878 2.11357 2.18132 2.18382 2.23780 Alpha virt. eigenvalues -- 2.26187 2.27811 2.27957 2.31624 2.31861 Alpha virt. eigenvalues -- 2.37237 2.41458 2.44861 2.45988 2.46409 Alpha virt. eigenvalues -- 2.48233 2.51086 2.55049 2.59076 2.63366 Alpha virt. eigenvalues -- 2.64871 2.67413 2.69191 2.70149 2.75472 Alpha virt. eigenvalues -- 2.76768 2.80341 2.88865 2.89669 2.94339 Alpha virt. eigenvalues -- 3.13273 3.13759 4.01196 4.12425 4.12772 Alpha virt. eigenvalues -- 4.22313 4.28833 4.36075 4.37987 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60324 4.87091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863801 0.513822 -0.040452 -0.027139 -0.014274 -0.050073 2 C 0.513822 4.863728 0.567586 -0.014266 -0.027129 0.366953 3 C -0.040452 0.567586 4.996716 0.108661 -0.005095 -0.049077 4 C -0.027139 -0.014266 0.108661 4.925724 0.511416 0.000047 5 C -0.014274 -0.027129 -0.005095 0.511416 4.925742 0.000247 6 H -0.050073 0.366953 -0.049077 0.000047 0.000247 0.612046 7 H 0.366955 -0.050071 0.005862 0.000247 0.000047 -0.007056 8 O 0.002496 0.001628 -0.020431 0.232670 -0.040890 0.000453 9 O 0.001626 0.002490 -0.000063 -0.040893 0.232674 -0.000013 10 C 0.567556 -0.040453 -0.023077 -0.005097 0.108673 0.005863 11 H -0.038391 0.007059 0.000197 0.000945 -0.008928 -0.000146 12 C -0.024798 -0.030115 -0.035095 -0.008678 -0.016337 -0.000116 13 H -0.005810 0.001829 0.002203 0.000388 0.002106 -0.000002 14 H 0.003491 0.000899 0.001631 0.000463 -0.005287 0.000016 15 C -0.030123 -0.024798 0.371245 -0.016321 -0.008676 0.005622 16 C 0.002093 0.002091 0.001061 -0.062504 -0.062509 0.000109 17 H -0.000027 -0.000028 0.000223 0.005084 0.005081 0.000088 18 H 0.000173 0.000173 -0.000104 0.005053 0.005055 0.000002 19 H -0.000241 0.001155 0.001566 -0.045541 0.363413 0.000012 20 H 0.001156 -0.000243 -0.025381 0.363417 -0.045549 -0.000105 21 H 0.001826 -0.005804 -0.034288 0.002106 0.000388 -0.000064 22 H 0.000900 0.003488 -0.037714 -0.005291 0.000464 -0.000185 23 H 0.007059 -0.038390 0.361727 -0.008922 0.000944 -0.007911 7 8 9 10 11 12 1 C 0.366955 0.002496 0.001626 0.567556 -0.038391 -0.024798 2 C -0.050071 0.001628 0.002490 -0.040453 0.007059 -0.030115 3 C 0.005862 -0.020431 -0.000063 -0.023077 0.000197 -0.035095 4 C 0.000247 0.232670 -0.040893 -0.005097 0.000945 -0.008678 5 C 0.000047 -0.040890 0.232674 0.108673 -0.008928 -0.016337 6 H -0.007056 0.000453 -0.000013 0.005863 -0.000146 -0.000116 7 H 0.612044 -0.000013 0.000454 -0.049079 -0.007911 0.005622 8 O -0.000013 8.198832 -0.045998 -0.000064 -0.000014 0.000172 9 O 0.000454 -0.045998 8.198832 -0.020440 0.000695 0.000367 10 C -0.049079 -0.000064 -0.020440 4.996769 0.361728 0.371225 11 H -0.007911 -0.000014 0.000695 0.361728 0.610154 -0.053191 12 C 0.005622 0.000172 0.000367 0.371225 -0.053191 5.075106 13 H -0.000064 -0.000001 -0.000024 -0.034291 -0.000541 0.368641 14 H -0.000185 -0.000004 0.000142 -0.037705 -0.001213 0.356913 15 C -0.000116 0.000366 0.000171 -0.035087 0.005215 0.329143 16 C 0.000109 0.265657 0.265680 0.001061 -0.000074 0.000003 17 H 0.000088 -0.034097 -0.034098 0.000224 0.000003 -0.000003 18 H 0.000002 -0.050448 -0.050461 -0.000104 0.000000 0.000003 19 H -0.000105 0.002096 -0.034866 -0.025387 0.000007 -0.002063 20 H 0.000012 -0.034865 0.002095 0.001566 -0.000045 0.000178 21 H -0.000002 -0.000024 -0.000001 0.002207 -0.000109 -0.035155 22 H 0.000016 0.000142 -0.000004 0.001627 -0.000165 -0.028741 23 H -0.000146 0.000694 -0.000014 0.000197 -0.000003 0.005215 13 14 15 16 17 18 1 C -0.005810 0.003491 -0.030123 0.002093 -0.000027 0.000173 2 C 0.001829 0.000899 -0.024798 0.002091 -0.000028 0.000173 3 C 0.002203 0.001631 0.371245 0.001061 0.000223 -0.000104 4 C 0.000388 0.000463 -0.016321 -0.062504 0.005084 0.005053 5 C 0.002106 -0.005287 -0.008676 -0.062509 0.005081 0.005055 6 H -0.000002 0.000016 0.005622 0.000109 0.000088 0.000002 7 H -0.000064 -0.000185 -0.000116 0.000109 0.000088 0.000002 8 O -0.000001 -0.000004 0.000366 0.265657 -0.034097 -0.050448 9 O -0.000024 0.000142 0.000171 0.265680 -0.034098 -0.050461 10 C -0.034291 -0.037705 -0.035087 0.001061 0.000224 -0.000104 11 H -0.000541 -0.001213 0.005215 -0.000074 0.000003 0.000000 12 C 0.368641 0.356913 0.329143 0.000003 -0.000003 0.000003 13 H 0.601469 -0.043447 -0.035155 0.000000 0.000000 0.000000 14 H -0.043447 0.625237 -0.028744 -0.000011 -0.000001 0.000001 15 C -0.035155 -0.028744 5.075096 0.000003 -0.000003 0.000003 16 C 0.000000 -0.000011 0.000003 4.653357 0.370044 0.344938 17 H 0.000000 -0.000001 -0.000003 0.370044 0.603153 -0.067671 18 H 0.000000 0.000001 0.000003 0.344938 -0.067671 0.685910 19 H -0.000275 0.007911 0.000177 0.005512 -0.000316 0.000719 20 H 0.000014 -0.000510 -0.002069 0.005512 -0.000316 0.000720 21 H -0.010679 0.004710 0.368640 0.000000 0.000000 0.000000 22 H 0.004712 -0.011486 0.356904 -0.000011 -0.000001 0.000001 23 H -0.000109 -0.000165 -0.053194 -0.000074 0.000003 0.000000 19 20 21 22 23 1 C -0.000241 0.001156 0.001826 0.000900 0.007059 2 C 0.001155 -0.000243 -0.005804 0.003488 -0.038390 3 C 0.001566 -0.025381 -0.034288 -0.037714 0.361727 4 C -0.045541 0.363417 0.002106 -0.005291 -0.008922 5 C 0.363413 -0.045549 0.000388 0.000464 0.000944 6 H 0.000012 -0.000105 -0.000064 -0.000185 -0.007911 7 H -0.000105 0.000012 -0.000002 0.000016 -0.000146 8 O 0.002096 -0.034865 -0.000024 0.000142 0.000694 9 O -0.034866 0.002095 -0.000001 -0.000004 -0.000014 10 C -0.025387 0.001566 0.002207 0.001627 0.000197 11 H 0.000007 -0.000045 -0.000109 -0.000165 -0.000003 12 C -0.002063 0.000178 -0.035155 -0.028741 0.005215 13 H -0.000275 0.000014 -0.010679 0.004712 -0.000109 14 H 0.007911 -0.000510 0.004710 -0.011486 -0.000165 15 C 0.000177 -0.002069 0.368640 0.356904 -0.053194 16 C 0.005512 0.005512 0.000000 -0.000011 -0.000074 17 H -0.000316 -0.000316 0.000000 -0.000001 0.000003 18 H 0.000719 0.000720 0.000000 0.000001 0.000000 19 H 0.566931 -0.000242 0.000014 -0.000511 -0.000045 20 H -0.000242 0.566927 -0.000275 0.007916 0.000008 21 H 0.000014 -0.000275 0.601478 -0.043453 -0.000543 22 H -0.000511 0.007916 -0.043453 0.625261 -0.001210 23 H -0.000045 0.000008 -0.000543 -0.001210 0.610161 Mulliken charges: 1 1 C -0.101624 2 C -0.101606 3 C -0.147902 4 C 0.078432 5 C 0.078424 6 H 0.123291 7 H 0.123291 8 O -0.478357 9 O -0.478352 10 C -0.147911 11 H 0.124728 12 C -0.278296 13 H 0.149032 14 H 0.127346 15 C -0.278300 16 C 0.207952 17 H 0.152568 18 H 0.126038 19 H 0.160081 20 H 0.160081 21 H 0.149025 22 H 0.127342 23 H 0.124718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021666 2 C 0.021686 3 C -0.023184 4 C 0.238513 5 C 0.238504 8 O -0.478357 9 O -0.478352 10 C -0.023183 12 C -0.001918 15 C -0.001934 16 C 0.486558 APT charges: 1 1 C -0.457319 2 C -0.457278 3 C -0.547943 4 C -0.367763 5 C -0.367706 6 H 0.484442 7 H 0.484412 8 O -0.292995 9 O -0.292988 10 C -0.547899 11 H 0.474754 12 C -0.928996 13 H 0.582094 14 H 0.388724 15 C -0.928930 16 C -0.634844 17 H 0.466976 18 H 0.553715 19 H 0.471976 20 H 0.472002 21 H 0.582148 22 H 0.388617 23 H 0.474800 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027093 2 C 0.027164 3 C -0.073143 4 C 0.104239 5 C 0.104270 8 O -0.292995 9 O -0.292988 10 C -0.073145 12 C 0.041823 15 C 0.041835 16 C 0.385847 Electronic spatial extent (au): = 1485.2065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0002 Z= -1.0835 Tot= 1.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5595 YY= -66.3033 ZZ= -62.1436 XY= -0.0003 XZ= 2.8260 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4426 YY= -2.3012 ZZ= 1.8586 XY= -0.0003 XZ= 2.8260 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7677 YYY= 0.0001 ZZZ= -0.9051 XYY= -4.0794 XXY= -0.0010 XXZ= 0.4507 XZZ= 11.0204 YZZ= -0.0011 YYZ= -2.8070 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9235 YYYY= -453.5247 ZZZZ= -374.8436 XXXY= -0.0049 XXXZ= 18.8590 YYYX= 0.0035 YYYZ= -0.0012 ZZZX= 10.3908 ZZZY= -0.0024 XXYY= -281.2290 XXZZ= -255.2386 YYZZ= -134.5050 XXYZ= 0.0027 YYXZ= 1.1877 ZZXY= -0.0006 N-N= 6.491380512835D+02 E-N=-2.463383596007D+03 KE= 4.958692171686D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.479 0.007 176.006 -16.893 0.004 166.126 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001125 0.000000044 -0.000002204 2 6 0.000002801 -0.000000015 -0.000003297 3 6 -0.000001099 -0.000000069 0.000004835 4 6 0.000001650 0.000003601 -0.000006702 5 6 0.000014178 -0.000005541 -0.000002056 6 1 -0.000000691 0.000000059 -0.000000523 7 1 -0.000000307 -0.000000813 -0.000000636 8 8 0.000003975 0.000012341 0.000007995 9 8 -0.000021990 0.000014476 0.000009412 10 6 -0.000001405 0.000000017 0.000001765 11 1 -0.000001891 0.000000376 0.000002110 12 6 0.000000095 -0.000001584 -0.000001639 13 1 0.000000368 -0.000000006 -0.000002207 14 1 0.000001257 -0.000000698 -0.000001195 15 6 -0.000000841 0.000002668 -0.000002314 16 6 -0.000001903 -0.000022176 -0.000005320 17 1 0.000000348 0.000002071 0.000002322 18 1 0.000001337 -0.000003000 0.000001942 19 1 0.000003375 -0.000001869 -0.000001791 20 1 -0.000001818 -0.000000252 0.000001155 21 1 0.000000715 0.000000370 -0.000001588 22 1 0.000000917 0.000000596 -0.000000933 23 1 -0.000000196 -0.000000595 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022176 RMS 0.000005356 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 0.2657 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 -0.849194 0.708763 1.453786 2 6 0 -0.849456 -0.709353 1.453520 3 6 0 -1.152851 -1.371080 0.285915 4 6 0 0.735592 -0.686613 -0.913975 5 6 0 0.735563 0.686693 -0.913869 6 1 0 -0.395174 -1.245787 2.282806 7 1 0 -0.394686 1.244731 2.283250 8 8 0 1.763106 -1.144281 -0.093889 9 8 0 1.763238 1.144254 -0.093876 10 6 0 -1.152434 1.371010 0.286432 11 1 0 -1.005551 2.448553 0.232473 12 6 0 -2.117724 0.779260 -0.718352 13 1 0 -3.125489 1.138931 -0.468258 14 1 0 -1.911798 1.172770 -1.722919 15 6 0 -2.117749 -0.778675 -0.718850 16 6 0 2.553755 -0.000017 0.197223 17 1 0 2.821630 -0.000081 1.257235 18 1 0 3.460575 -0.000048 -0.433722 19 1 0 0.404715 1.354698 -1.696436 20 1 0 0.404809 -1.354508 -1.696662 21 1 0 -3.125629 -1.138473 -0.469408 22 1 0 -1.911434 -1.171563 -1.723586 23 1 0 -1.006307 -2.448651 0.231589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418117 0.000000 3 C 2.404554 1.375948 0.000000 4 C 3.172524 2.849197 2.339754 0.000000 5 C 2.849163 3.172659 3.039741 1.373305 0.000000 6 H 2.171100 1.087129 2.139474 3.436672 3.902791 7 H 1.087129 2.171108 3.377370 3.902546 3.436632 8 O 3.557131 3.067428 2.949321 1.392044 2.254036 9 O 3.067525 3.557592 3.869719 2.254039 1.392072 10 C 1.375950 2.404538 2.742091 3.039643 2.339561 11 H 2.131413 3.389350 3.822846 3.764994 2.729419 12 C 2.516410 2.922585 2.561932 3.213793 2.861476 13 H 3.010119 3.505669 3.280279 4.294090 3.912903 14 H 3.381698 3.841969 3.329052 3.334721 2.810579 15 C 2.922679 2.516459 1.513778 2.861486 3.213522 16 C 3.696130 3.696387 3.953050 2.238725 2.238731 17 H 3.743800 3.744124 4.315044 3.088209 3.088208 18 H 4.758068 4.758273 4.866345 2.850885 2.850937 19 H 3.451581 3.969317 3.712896 2.211035 1.080788 20 H 3.969248 3.451529 2.521347 1.080787 2.211032 21 H 3.506154 3.010443 2.125200 3.912908 4.293901 22 H 3.841832 3.381633 2.157162 2.810230 3.333969 23 H 3.389354 2.131403 1.088846 2.729709 3.765179 6 7 8 9 10 6 H 0.000000 7 H 2.490518 0.000000 8 O 3.212033 4.001779 0.000000 9 O 4.002456 3.212080 2.288535 0.000000 10 C 3.377363 2.139488 3.869329 2.949100 0.000000 11 H 4.269025 2.455205 4.547574 3.077968 1.088846 12 C 4.009357 3.492153 4.376164 3.947791 1.513785 13 H 4.550808 3.878050 5.408472 4.903043 2.125174 14 H 4.918882 4.284413 4.639761 4.020010 2.157180 15 C 3.492191 4.009454 3.947819 4.376106 2.561947 16 C 3.820704 3.820237 1.420989 1.420920 3.952658 17 H 3.598806 3.598187 2.062814 2.062813 4.314572 18 H 4.878339 4.877956 2.075128 2.075061 4.866033 19 H 4.820447 4.060669 3.264702 2.111414 2.521258 20 H 4.060537 4.820263 2.111409 3.264669 3.712966 21 H 3.878349 4.551356 4.903140 5.408594 3.280595 22 H 4.284359 4.918712 4.019814 4.639200 3.328803 23 H 2.455170 4.269012 3.078469 4.548107 3.822849 11 12 13 14 15 11 H 0.000000 12 C 2.219805 0.000000 13 H 2.588488 1.098862 0.000000 14 H 2.504488 1.098367 1.745956 0.000000 15 C 3.543586 1.557936 2.180722 2.204248 0.000000 16 C 4.320347 4.823719 5.830426 5.000353 4.823737 17 H 4.657602 5.376573 6.296260 5.715088 5.376670 18 H 5.136705 5.639659 6.683913 5.648001 5.639615 19 H 2.627937 2.765950 3.743970 2.323797 3.445254 20 H 4.491542 3.445756 4.493241 3.428482 2.766043 21 H 4.225415 2.180722 2.277404 2.895949 1.098863 22 H 4.213316 2.204260 2.896231 2.344333 1.098371 23 H 4.897205 3.543592 4.225099 4.213633 2.219787 16 17 18 19 20 16 C 0.000000 17 H 1.093336 0.000000 18 H 1.104724 1.807647 0.000000 19 H 3.168528 4.049824 3.573243 0.000000 20 H 3.168503 4.049815 3.573134 2.709206 0.000000 21 H 5.830599 6.296596 6.683964 4.492753 3.743904 22 H 4.999994 5.714854 5.647538 3.427431 2.323613 23 H 4.320999 4.658385 5.137250 4.491518 2.628032 21 22 23 21 H 0.000000 22 H 1.745945 0.000000 23 H 2.588337 2.504579 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9476155 0.9951174 0.9241672 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.4944138184 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.065923 0.000007 -0.022003 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490925112 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-02 3.88D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.44D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.84D-10 2.83D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.05D-13 7.81D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.70D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063609 0.000567186 -0.000115619 2 6 -0.000062293 -0.000567316 -0.000117005 3 6 -0.003213357 -0.001098469 0.002116201 4 6 0.003040089 0.000217762 -0.002954751 5 6 0.003053227 -0.000219706 -0.002951258 6 1 0.000147580 0.000017957 -0.000126137 7 1 0.000148048 -0.000018771 -0.000126340 8 8 0.000221200 -0.000002892 0.000322232 9 8 0.000194745 0.000029739 0.000323916 10 6 -0.003213545 0.001098685 0.002114274 11 1 -0.000169785 0.000046837 0.000122622 12 6 -0.000106125 0.000049749 0.000165763 13 1 -0.000035893 -0.000029425 -0.000171144 14 1 0.000123403 0.000004046 0.000059035 15 6 -0.000106700 -0.000048723 0.000165100 16 6 0.000254791 -0.000022155 0.000249281 17 1 0.000035285 0.000002086 0.000021978 18 1 -0.000004773 -0.000002991 -0.000005654 19 1 -0.000078245 -0.000129052 0.000447023 20 1 -0.000083540 0.000126906 0.000450234 21 1 -0.000035423 0.000029856 -0.000170513 22 1 0.000123128 -0.000004189 0.000059374 23 1 -0.000168210 -0.000047122 0.000121389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213545 RMS 0.001007349 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 = 0.000003298 at pt 1 Maximum DWI gradient std dev = 0.053570716 at pt 21 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.26563 # 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 -0.849691 0.711807 1.452618 2 6 0 -0.849947 -0.712398 1.452352 3 6 0 -1.167893 -1.375852 0.296486 4 6 0 0.750372 -0.682537 -0.926559 5 6 0 0.750370 0.682618 -0.926470 6 1 0 -0.385752 -1.245853 2.278006 7 1 0 -0.385263 1.244790 2.278446 8 8 0 1.763940 -1.144449 -0.092754 9 8 0 1.764043 1.144442 -0.092726 10 6 0 -1.167482 1.375784 0.297007 11 1 0 -1.014802 2.452215 0.238884 12 6 0 -2.118208 0.779399 -0.717690 13 1 0 -3.128792 1.137900 -0.477036 14 1 0 -1.905353 1.172957 -1.720816 15 6 0 -2.118233 -0.778812 -0.718182 16 6 0 2.554935 -0.000042 0.198390 17 1 0 2.823234 -0.000074 1.258076 18 1 0 3.460869 -0.000073 -0.434116 19 1 0 0.395101 1.362054 -1.686674 20 1 0 0.395106 -1.361906 -1.686825 21 1 0 -3.128925 -1.137430 -0.478157 22 1 0 -1.905007 -1.171759 -1.721472 23 1 0 -1.015531 -2.452309 0.237980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424205 0.000000 3 C 2.407533 1.370141 0.000000 4 C 3.188241 2.867251 2.378290 0.000000 5 C 2.867247 3.188397 3.068004 1.365155 0.000000 6 H 2.174613 1.087086 2.134260 3.446352 3.908764 7 H 1.087086 2.174614 3.377638 3.908493 3.446329 8 O 3.558782 3.066989 2.966597 1.391371 2.249573 9 O 3.067061 3.559221 3.885822 2.249590 1.391381 10 C 1.370144 2.407520 2.751636 3.067892 2.378136 11 H 2.128246 3.393295 3.831560 3.781636 2.757781 12 C 2.514744 2.922846 2.564519 3.226397 2.877793 13 H 3.016524 3.512731 3.280612 4.308593 3.931561 14 H 3.376057 3.838937 3.333134 3.335653 2.815010 15 C 2.922929 2.514792 1.512996 2.877775 3.226150 16 C 3.697472 3.697714 3.970129 2.233329 2.233335 17 H 3.746331 3.746652 4.329724 3.087902 3.087891 18 H 4.758936 4.759128 4.883849 2.838142 2.838184 19 H 3.439110 3.963203 3.724513 2.210055 1.079704 20 H 3.963068 3.438961 2.525210 1.079704 2.210075 21 H 3.513186 3.016830 2.121925 3.931531 4.308420 22 H 3.838797 3.375992 2.158043 2.814652 3.334932 23 H 3.393299 2.128240 1.088759 2.758017 3.781813 6 7 8 9 10 6 H 0.000000 7 H 2.490644 0.000000 8 O 3.201868 3.993761 0.000000 9 O 3.994433 3.201881 2.288891 0.000000 10 C 3.377638 2.134274 3.885450 2.966353 0.000000 11 H 4.269594 2.452347 4.557124 3.089048 1.088758 12 C 4.009644 3.492351 4.377534 3.949139 1.512998 13 H 4.560351 3.889865 5.412542 4.907908 2.121901 14 H 4.914306 4.279010 4.635155 4.014468 2.158055 15 C 3.492386 4.009729 3.949192 4.377461 2.564531 16 C 3.811100 3.810644 1.421304 1.421303 3.969762 17 H 3.590238 3.589610 2.063114 2.063120 4.329255 18 H 4.868682 4.868307 2.075017 2.075014 4.883560 19 H 4.809324 4.042882 3.270605 2.112351 2.525241 20 H 4.042659 4.809077 2.112358 3.270614 3.724542 21 H 3.890140 4.560867 4.908025 5.412636 3.280911 22 H 4.278954 4.914130 4.014304 4.634601 3.332893 23 H 2.452317 4.269576 3.089553 4.557632 3.831562 11 12 13 14 15 11 H 0.000000 12 C 2.220551 0.000000 13 H 2.590157 1.098962 0.000000 14 H 2.503998 1.098388 1.744999 0.000000 15 C 3.545852 1.558211 2.180175 2.204539 0.000000 16 C 4.331077 4.825452 5.835740 4.995342 4.825462 17 H 4.667225 5.378575 6.303349 5.710458 5.378673 18 H 5.147648 5.640398 6.687336 5.641625 5.640347 19 H 2.623748 2.755927 3.732464 2.308465 3.440658 20 H 4.499302 3.441098 4.486700 3.423272 2.755929 21 H 4.227199 2.180174 2.275330 2.894687 1.098961 22 H 4.215287 2.204552 2.894960 2.344716 1.098391 23 H 4.904524 3.545862 4.226904 4.215592 2.220539 16 17 18 19 20 16 C 0.000000 17 H 1.093123 0.000000 18 H 1.104890 1.808340 0.000000 19 H 3.173902 4.052501 3.580953 0.000000 20 H 3.173889 4.052510 3.580890 2.723960 0.000000 21 H 5.835891 6.303672 6.687369 4.486278 3.732300 22 H 4.994985 5.710237 5.641167 3.422268 2.308219 23 H 4.331675 4.667993 5.148138 4.499282 2.623690 21 22 23 21 H 0.000000 22 H 1.744988 0.000000 23 H 2.590018 2.504083 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9414214 0.9910037 0.9207464 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.7841077729 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000123 -0.000001 0.000113 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491843179 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-01 1.44D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-02 3.95D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.43D-07 1.23D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.18D-10 3.04D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.37D-13 7.65D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.30D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131412 0.000983502 -0.000278116 2 6 -0.000131161 -0.000983507 -0.000278720 3 6 -0.005668363 -0.001855489 0.003787919 4 6 0.005463291 0.000799401 -0.004973392 5 6 0.005465634 -0.000800641 -0.004974776 6 1 0.000268817 0.000011955 -0.000176517 7 1 0.000268800 -0.000011968 -0.000176627 8 8 0.000441530 -0.000040325 0.000543563 9 8 0.000439992 0.000039354 0.000545689 10 6 -0.005669361 0.001856026 0.003789972 11 1 -0.000321009 0.000111370 0.000219457 12 6 -0.000252337 0.000077414 0.000297482 13 1 -0.000084223 -0.000044157 -0.000297450 14 1 0.000213277 0.000004638 0.000094493 15 6 -0.000252018 -0.000077344 0.000298679 16 6 0.000466080 0.000000144 0.000466926 17 1 0.000056012 -0.000000068 0.000032466 18 1 -0.000000687 0.000000135 -0.000009258 19 1 -0.000190533 -0.000018496 0.000534760 20 1 -0.000190247 0.000019704 0.000536481 21 1 -0.000084128 0.000044347 -0.000297109 22 1 0.000213145 -0.000004794 0.000094669 23 1 -0.000321098 -0.000111202 0.000219407 ------------------------------------------------------------------- Cartesian Forces: Max 0.005669361 RMS 0.001768100 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 = 0.000003653 at pt 14 Maximum DWI gradient std dev = 0.033197229 at pt 24 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 0.53117 # 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 -0.850104 0.714599 1.451642 2 6 0 -0.850359 -0.715189 1.451375 3 6 0 -1.183036 -1.380645 0.306857 4 6 0 0.765274 -0.679058 -0.939266 5 6 0 0.765275 0.679139 -0.939183 6 1 0 -0.376965 -1.245955 2.273486 7 1 0 -0.376476 1.244890 2.273925 8 8 0 1.764921 -1.144589 -0.091673 9 8 0 1.765021 1.144580 -0.091642 10 6 0 -1.182627 1.380578 0.307382 11 1 0 -1.025474 2.456128 0.245970 12 6 0 -2.118948 0.779548 -0.716902 13 1 0 -3.132372 1.136916 -0.486271 14 1 0 -1.898659 1.173061 -1.718451 15 6 0 -2.118974 -0.778960 -0.717391 16 6 0 2.556178 -0.000042 0.199644 17 1 0 2.824859 -0.000074 1.259023 18 1 0 3.461209 -0.000071 -0.434396 19 1 0 0.386536 1.368704 -1.677308 20 1 0 0.386532 -1.368557 -1.677450 21 1 0 -3.132499 -1.136439 -0.487384 22 1 0 -1.898316 -1.171868 -1.719101 23 1 0 -1.026205 -2.456221 0.245065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429788 0.000000 3 C 2.410689 1.365074 0.000000 4 C 3.204399 2.885609 2.416807 0.000000 5 C 2.885612 3.204558 3.096973 1.358197 0.000000 6 H 2.177856 1.087052 2.129677 3.456568 3.915602 7 H 1.087052 2.177858 3.378362 3.915325 3.456549 8 O 3.560443 3.066769 2.984124 1.390837 2.245784 9 O 3.066837 3.560879 3.902128 2.245800 1.390846 10 C 1.365075 2.410677 2.761224 3.096862 2.416664 11 H 2.125399 3.397192 3.840489 3.800126 2.787304 12 C 2.513318 2.923180 2.567187 3.239709 2.894519 13 H 3.023674 3.520276 3.281323 4.323727 3.950487 14 H 3.370333 3.835651 3.336975 3.336767 2.819178 15 C 2.923261 2.513363 1.512312 2.894494 3.239465 16 C 3.698779 3.699022 3.987390 2.228344 2.228351 17 H 3.748762 3.749082 4.344631 3.087942 3.087932 18 H 4.759760 4.759953 4.901474 2.825595 2.825632 19 H 3.427458 3.957421 3.736227 2.209407 1.078783 20 H 3.957274 3.427292 2.530051 1.078781 2.209421 21 H 3.520723 3.023971 2.119166 3.950447 4.323551 22 H 3.835507 3.370265 2.158638 2.818814 3.336048 23 H 3.397196 2.125393 1.088704 2.787534 3.800306 6 7 8 9 10 6 H 0.000000 7 H 2.490845 0.000000 8 O 3.192480 3.986382 0.000000 9 O 3.987053 3.192488 2.289168 0.000000 10 C 3.378362 2.129690 3.901763 2.983881 0.000000 11 H 4.270456 2.449672 4.567873 3.101774 1.088703 12 C 4.009936 3.492534 4.379230 3.950876 1.512314 13 H 4.570186 3.901961 5.417052 4.913273 2.119142 14 H 4.909456 4.273320 4.630305 4.008724 2.158650 15 C 3.492567 4.010017 3.950930 4.379153 2.567200 16 C 3.802163 3.801704 1.421598 1.421596 3.987027 17 H 3.582322 3.581690 2.063434 2.063440 4.344164 18 H 4.859674 4.859296 2.074795 2.074792 4.901188 19 H 4.798766 4.026135 3.275794 2.113005 2.530101 20 H 4.025898 4.798504 2.113009 3.275801 3.736250 21 H 3.902226 4.570692 4.913388 5.417136 3.281621 22 H 4.273260 4.909274 4.008562 4.629751 3.336739 23 H 2.449643 4.270438 3.102283 4.568379 3.840492 11 12 13 14 15 11 H 0.000000 12 C 2.221200 0.000000 13 H 2.591431 1.099059 0.000000 14 H 2.503530 1.098400 1.744025 0.000000 15 C 3.548183 1.558508 2.179673 2.204778 0.000000 16 C 4.343172 4.827486 5.841468 4.990073 4.827495 17 H 4.678062 5.380829 6.310895 5.705543 5.380925 18 H 5.160052 5.641434 6.691095 5.635000 5.641383 19 H 2.622072 2.747169 3.722232 2.293923 3.436784 20 H 4.507939 3.437214 4.480958 3.418128 2.747161 21 H 4.228936 2.179672 2.273356 2.893385 1.099058 22 H 4.217311 2.204792 2.893657 2.344929 1.098403 23 H 4.912349 3.548192 4.228643 4.217613 2.221186 16 17 18 19 20 16 C 0.000000 17 H 1.092919 0.000000 18 H 1.105029 1.809036 0.000000 19 H 3.178642 4.054752 3.587756 0.000000 20 H 3.178628 4.054757 3.587698 2.737261 0.000000 21 H 5.841614 6.311211 6.691123 4.480544 3.722058 22 H 4.989717 5.705322 5.634544 3.417133 2.293676 23 H 4.343771 4.678831 5.160546 4.507928 2.622003 21 22 23 21 H 0.000000 22 H 1.744016 0.000000 23 H 2.591289 2.503615 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9349917 0.9866934 0.9171773 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.0246960017 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000145 0.000000 0.000124 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special 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= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.493191970 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-01 1.47D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.84D-02 3.92D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.66D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.44D-07 1.30D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.61D-10 3.17D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.78D-13 7.67D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.77D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141480 0.001190784 -0.000325812 2 6 -0.000141433 -0.001190897 -0.000326363 3 6 -0.007456401 -0.002397240 0.004911912 4 6 0.007229670 0.000988499 -0.006451097 5 6 0.007231479 -0.000988465 -0.006453889 6 1 0.000329579 0.000006738 -0.000202531 7 1 0.000329644 -0.000006818 -0.000202635 8 8 0.000689940 -0.000038788 0.000677954 9 8 0.000688081 0.000038197 0.000679724 10 6 -0.007457114 0.002397941 0.004914485 11 1 -0.000482886 0.000163627 0.000315193 12 6 -0.000469031 0.000097032 0.000438404 13 1 -0.000128367 -0.000051311 -0.000405338 14 1 0.000286835 0.000000386 0.000126823 15 6 -0.000468679 -0.000096948 0.000439454 16 6 0.000641980 -0.000000060 0.000653642 17 1 0.000070925 -0.000000015 0.000045477 18 1 0.000006643 0.000000059 -0.000005123 19 1 -0.000217335 0.000032881 0.000566066 20 1 -0.000217647 -0.000032935 0.000566506 21 1 -0.000128132 0.000051564 -0.000405037 22 1 0.000286751 -0.000000578 0.000127069 23 1 -0.000483019 -0.000163653 0.000315116 ------------------------------------------------------------------- Cartesian Forces: Max 0.007457114 RMS 0.002314858 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 = 0.000003328 at pt 28 Maximum DWI gradient std dev = 0.019718144 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 0.79674 # 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 -0.850422 0.717105 1.450854 2 6 0 -0.850677 -0.717696 1.450585 3 6 0 -1.198278 -1.385419 0.317017 4 6 0 0.780288 -0.676186 -0.952064 5 6 0 0.780292 0.676267 -0.951986 6 1 0 -0.368972 -1.246099 2.269341 7 1 0 -0.368480 1.245032 2.269778 8 8 0 1.766089 -1.144680 -0.090655 9 8 0 1.766186 1.144671 -0.090621 10 6 0 -1.197870 1.385353 0.317548 11 1 0 -1.037883 2.460321 0.253886 12 6 0 -2.120014 0.779700 -0.715984 13 1 0 -3.136282 1.136028 -0.496040 14 1 0 -1.891684 1.173035 -1.715809 15 6 0 -2.120039 -0.779112 -0.716471 16 6 0 2.557506 -0.000042 0.201009 17 1 0 2.826463 -0.000074 1.260120 18 1 0 3.461674 -0.000070 -0.434462 19 1 0 0.379621 1.374495 -1.668936 20 1 0 0.379609 -1.374350 -1.669069 21 1 0 -3.136403 -1.135545 -0.497148 22 1 0 -1.891342 -1.171846 -1.716453 23 1 0 -1.038619 -2.460415 0.252979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434800 0.000000 3 C 2.413958 1.360756 0.000000 4 C 3.220945 2.904220 2.455259 0.000000 5 C 2.904228 3.221109 3.126605 1.352453 0.000000 6 H 2.180799 1.087020 2.125730 3.467427 3.923423 7 H 1.087020 2.180800 3.379513 3.923138 3.467411 8 O 3.562109 3.066790 3.001936 1.390437 2.242662 9 O 3.066855 3.562542 3.918618 2.242677 1.390446 10 C 1.360756 2.413945 2.770772 3.126494 2.455127 11 H 2.122894 3.401018 3.849601 3.820699 2.818287 12 C 2.512164 2.923599 2.569909 3.253781 2.911731 13 H 3.031674 3.528403 3.282471 4.339539 3.969738 14 H 3.364498 3.832050 3.340491 3.338017 2.823059 15 C 2.923677 2.512207 1.511737 2.911699 3.253539 16 C 3.700052 3.700294 4.004826 2.223792 2.223799 17 H 3.751028 3.751349 4.359720 3.088319 3.088311 18 H 4.760560 4.760753 4.919254 2.813339 2.813374 19 H 3.417346 3.952507 3.748453 2.209012 1.077997 20 H 3.952351 3.417169 2.536610 1.077994 2.209023 21 H 3.528842 3.031963 2.116986 3.969688 4.339359 22 H 3.831903 3.364427 2.158924 2.822690 3.337298 23 H 3.401022 2.122888 1.088673 2.818514 3.820883 6 7 8 9 10 6 H 0.000000 7 H 2.491130 0.000000 8 O 3.184078 3.979793 0.000000 9 O 3.980465 3.184079 2.289351 0.000000 10 C 3.379513 2.125742 3.918259 3.001693 0.000000 11 H 4.271657 2.447212 4.580066 3.116477 1.088671 12 C 4.010259 3.492732 4.381333 3.953080 1.511739 13 H 4.580378 3.914378 5.422103 4.919211 2.116962 14 H 4.904313 4.267345 4.625174 4.002756 2.158934 15 C 3.492762 4.010336 3.953135 4.381253 2.569922 16 C 3.794064 3.793601 1.421832 1.421831 4.004466 17 H 3.575179 3.574543 2.063761 2.063766 4.359255 18 H 4.851494 4.851111 2.074451 2.074448 4.918970 19 H 4.789356 4.011220 3.280169 2.113400 2.536674 20 H 4.010972 4.789082 2.113401 3.280176 3.748473 21 H 3.914634 4.580875 4.919323 5.422179 3.282768 22 H 4.267280 4.904125 4.002594 4.624618 3.340259 23 H 2.447184 4.271639 3.116990 4.580571 3.849605 11 12 13 14 15 11 H 0.000000 12 C 2.221743 0.000000 13 H 2.592184 1.099156 0.000000 14 H 2.503154 1.098407 1.743052 0.000000 15 C 3.550575 1.558813 2.179244 2.204927 0.000000 16 C 4.356949 4.829914 5.847713 4.984535 4.829922 17 H 4.690333 5.383370 6.318952 5.700285 5.383465 18 H 5.174299 5.642920 6.695337 5.628185 5.642868 19 H 2.624039 2.740452 3.714044 2.280704 3.434169 20 H 4.517936 3.434592 4.476548 3.413228 2.740436 21 H 4.230613 2.179243 2.271574 2.892058 1.099155 22 H 4.219392 2.204941 2.892329 2.344882 1.098410 23 H 4.920736 3.550585 4.230322 4.219693 2.221729 16 17 18 19 20 16 C 0.000000 17 H 1.092727 0.000000 18 H 1.105145 1.809724 0.000000 19 H 3.182645 4.056580 3.593384 0.000000 20 H 3.182632 4.056584 3.593331 2.748845 0.000000 21 H 5.847853 6.319260 6.695360 4.476138 3.713861 22 H 4.984178 5.700063 5.627730 3.412241 2.280455 23 H 4.357550 4.691105 5.174796 4.517930 2.623962 21 22 23 21 H 0.000000 22 H 1.743042 0.000000 23 H 2.592039 2.503240 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9283508 0.9821590 0.9134481 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.2118055149 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000166 0.000000 0.000128 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494835314 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.50D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-02 3.80D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.63D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.43D-07 1.32D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.96D-10 3.38D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.18D-13 7.71D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.17D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125544 0.001235820 -0.000310897 2 6 -0.000125668 -0.001236158 -0.000311486 3 6 -0.008632134 -0.002710843 0.005577576 4 6 0.008407732 0.000963139 -0.007396530 5 6 0.008409534 -0.000963146 -0.007399460 6 1 0.000345231 0.000001435 -0.000205041 7 1 0.000345333 -0.000001537 -0.000205157 8 8 0.000947500 -0.000012948 0.000720128 9 8 0.000945628 0.000012475 0.000721591 10 6 -0.008632590 0.002711531 0.005580371 11 1 -0.000639496 0.000205477 0.000401567 12 6 -0.000735800 0.000110641 0.000572774 13 1 -0.000164857 -0.000052323 -0.000489059 14 1 0.000340415 -0.000006726 0.000156341 15 6 -0.000735308 -0.000110520 0.000573785 16 6 0.000791648 -0.000000021 0.000816307 17 1 0.000077949 0.000000002 0.000059027 18 1 0.000018251 0.000000063 0.000006439 19 1 -0.000186829 0.000057006 0.000530993 20 1 -0.000187103 -0.000057048 0.000531427 21 1 -0.000164572 0.000052630 -0.000488793 22 1 0.000340359 0.000006533 0.000156629 23 1 -0.000639678 -0.000205482 0.000401466 ------------------------------------------------------------------- Cartesian Forces: Max 0.008632590 RMS 0.002667297 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 = 0.000002828 at pt 28 Maximum DWI gradient std dev = 0.014056493 at pt 24 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 1.06230 # 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 -0.850663 0.719320 1.450233 2 6 0 -0.850918 -0.719911 1.449964 3 6 0 -1.213597 -1.390109 0.326972 4 6 0 0.795399 -0.673866 -0.964894 5 6 0 0.795407 0.673947 -0.964822 6 1 0 -0.361858 -1.246281 2.265627 7 1 0 -0.361364 1.245212 2.266061 8 8 0 1.767475 -1.144715 -0.089734 9 8 0 1.767570 1.144705 -0.089699 10 6 0 -1.213190 1.390045 0.327508 11 1 0 -1.052147 2.464774 0.262684 12 6 0 -2.121455 0.779852 -0.714929 13 1 0 -3.140528 1.135274 -0.506308 14 1 0 -1.884468 1.172869 -1.712869 15 6 0 -2.121478 -0.779264 -0.715415 16 6 0 2.558943 -0.000042 0.202503 17 1 0 2.827981 -0.000074 1.261406 18 1 0 3.462358 -0.000068 -0.434208 19 1 0 0.374628 1.379408 -1.661928 20 1 0 0.374610 -1.379265 -1.662054 21 1 0 -3.140642 -1.134784 -0.507412 22 1 0 -1.884127 -1.171684 -1.713507 23 1 0 -1.052886 -2.464868 0.261775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439231 0.000000 3 C 2.417256 1.357134 0.000000 4 C 3.237797 2.923016 2.493590 0.000000 5 C 2.923029 3.237965 3.156764 1.347813 0.000000 6 H 2.183434 1.086992 2.122387 3.478961 3.932218 7 H 1.086992 2.183435 3.381018 3.931925 3.478947 8 O 3.563814 3.067102 3.020042 1.390157 2.240140 9 O 3.067163 3.564244 3.935259 2.240153 1.390164 10 C 1.357133 2.417243 2.780154 3.156654 2.493467 11 H 2.120727 3.404754 3.858799 3.843363 2.850840 12 C 2.511275 2.924092 2.572643 3.268611 2.929461 13 H 3.040486 3.537092 3.284049 4.356009 3.989316 14 H 3.358523 3.828101 3.343633 3.339400 2.826699 15 C 2.924167 2.511316 1.511274 2.929424 3.268370 16 C 3.701314 3.701557 4.022418 2.219672 2.219678 17 H 3.753079 3.753401 4.374897 3.088980 3.088973 18 H 4.761385 4.761578 4.937222 2.801481 2.801513 19 H 3.409194 3.948794 3.761438 2.208810 1.077352 20 H 3.948630 3.409006 2.545338 1.077350 2.208819 21 H 3.537524 3.040768 2.115393 3.989255 4.355825 22 H 3.827949 3.358447 2.158906 2.826324 3.338680 23 H 3.404758 2.120721 1.088662 2.851063 3.843551 6 7 8 9 10 6 H 0.000000 7 H 2.491493 0.000000 8 O 3.176806 3.974101 0.000000 9 O 3.974776 3.176802 2.289420 0.000000 10 C 3.381018 2.122398 3.934903 3.019799 0.000000 11 H 4.273197 2.445001 4.593787 3.133299 1.088660 12 C 4.010624 3.492962 4.383902 3.955824 1.511276 13 H 4.590907 3.927069 5.427741 4.925757 2.115369 14 H 4.898883 4.261099 4.619790 3.996606 2.158915 15 C 3.492989 4.010698 3.955880 4.383820 2.572659 16 C 3.786908 3.786440 1.422006 1.422005 4.022059 17 H 3.568832 3.568192 2.064087 2.064092 4.374433 18 H 4.844252 4.843865 2.074007 2.074005 4.936940 19 H 4.781458 3.998599 3.283751 2.113594 2.545415 20 H 3.998343 4.781174 2.113594 3.283758 3.761455 21 H 3.927316 4.591396 4.925867 5.427808 3.284344 22 H 4.261029 4.898689 3.996444 4.619232 3.343404 23 H 2.444973 4.273179 3.133815 4.594293 3.858804 11 12 13 14 15 11 H 0.000000 12 C 2.222186 0.000000 13 H 2.592345 1.099253 0.000000 14 H 2.502916 1.098412 1.742092 0.000000 15 C 3.553017 1.559115 2.178908 2.204974 0.000000 16 C 4.372518 4.832809 5.854513 4.978783 4.832815 17 H 4.704074 5.386195 6.327474 5.694672 5.386288 18 H 5.190555 5.645001 6.700171 5.621326 5.644948 19 H 2.630178 2.736184 3.708285 2.269090 3.433118 20 H 4.529557 3.433536 4.473795 3.408725 2.736162 21 H 4.232219 2.178907 2.270058 2.890737 1.099252 22 H 4.221534 2.204988 2.891007 2.344553 1.098415 23 H 4.929642 3.553026 4.231928 4.221833 2.222172 16 17 18 19 20 16 C 0.000000 17 H 1.092546 0.000000 18 H 1.105241 1.810398 0.000000 19 H 3.185941 4.058053 3.597822 0.000000 20 H 3.185929 4.058056 3.597774 2.758673 0.000000 21 H 5.854647 6.327775 6.700189 4.473387 3.708094 22 H 4.978425 5.694448 5.620871 3.407742 2.268839 23 H 4.373122 4.704848 5.191055 4.529557 2.630094 21 22 23 21 H 0.000000 22 H 1.742084 0.000000 23 H 2.592199 2.503003 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215709 0.9773874 0.9095560 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 645.3474762049 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000185 0.000000 0.000130 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.496656951 A.U. after 12 cycles NFock= 12 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-02 3.60D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.35D-07 1.31D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.16D-10 3.44D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.48D-13 8.81D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.16D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103943 0.001171532 -0.000265369 2 6 -0.000104170 -0.001172093 -0.000265903 3 6 -0.009290100 -0.002821118 0.005883884 4 6 0.009086345 0.000824008 -0.007882745 5 6 0.009088106 -0.000824053 -0.007885700 6 1 0.000327197 -0.000003355 -0.000190634 7 1 0.000327319 0.000003241 -0.000190754 8 8 0.001205437 0.000029295 0.000677071 9 8 0.001203578 -0.000029657 0.000678259 10 6 -0.009290319 0.002821756 0.005886709 11 1 -0.000780075 0.000233944 0.000474698 12 6 -0.001028213 0.000116801 0.000692997 13 1 -0.000192777 -0.000047963 -0.000546638 14 1 0.000373746 -0.000015327 0.000181954 15 6 -0.001027621 -0.000116592 0.000693973 16 6 0.000920395 0.000000041 0.000955840 17 1 0.000076462 0.000000015 0.000073260 18 1 0.000035107 0.000000064 0.000025972 19 1 -0.000113599 0.000060091 0.000446138 20 1 -0.000113854 -0.000060148 0.000446550 21 1 -0.000192458 0.000048314 -0.000546405 22 1 0.000373713 0.000015137 0.000182272 23 1 -0.000780279 -0.000233931 0.000474569 ------------------------------------------------------------------- Cartesian Forces: Max 0.009290319 RMS 0.002858425 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 = 0.000002278 at pt 28 Maximum DWI gradient std dev = 0.010702010 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 1.32787 # 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 -0.850853 0.721251 1.449756 2 6 0 -0.851109 -0.721844 1.449485 3 6 0 -1.228968 -1.394650 0.336728 4 6 0 0.810591 -0.672028 -0.977693 5 6 0 0.810601 0.672108 -0.977626 6 1 0 -0.355695 -1.246502 2.262382 7 1 0 -0.355199 1.245431 2.262814 8 8 0 1.769113 -1.144689 -0.088949 9 8 0 1.769206 1.144679 -0.088913 10 6 0 -1.228562 1.394586 0.337268 11 1 0 -1.068300 2.469434 0.272378 12 6 0 -2.123310 0.779997 -0.713733 13 1 0 -3.145099 1.134689 -0.516995 14 1 0 -1.877081 1.172558 -1.709618 15 6 0 -2.123332 -0.779409 -0.714217 16 6 0 2.560515 -0.000042 0.204144 17 1 0 2.829331 -0.000074 1.262928 18 1 0 3.463363 -0.000067 -0.433510 19 1 0 0.371766 1.383455 -1.656597 20 1 0 0.371743 -1.383314 -1.656717 21 1 0 -3.145207 -1.134192 -0.518094 22 1 0 -1.876740 -1.171376 -1.710250 23 1 0 -1.069043 -2.469527 0.271466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443095 0.000000 3 C 2.420504 1.354133 0.000000 4 C 3.254863 2.941925 2.531736 0.000000 5 C 2.941943 3.255035 3.187296 1.344137 0.000000 6 H 2.185771 1.086969 2.119598 3.491179 3.941949 7 H 1.086969 2.185772 3.382796 3.941650 3.491166 8 O 3.565609 3.067759 3.038449 1.389978 2.238134 9 O 3.067817 3.566038 3.952013 2.238146 1.389984 10 C 1.354132 2.420490 2.789235 3.187187 2.531621 11 H 2.118878 3.408373 3.867958 3.868035 2.884988 12 C 2.510633 2.924643 2.575345 3.284178 2.947730 13 H 3.050017 3.546287 3.286024 4.373094 4.009205 14 H 3.352382 3.823782 3.346362 3.340927 2.830176 15 C 2.924715 2.510672 1.510925 2.947686 3.283938 16 C 3.702600 3.702844 4.040135 2.215974 2.215980 17 H 3.754859 3.755182 4.390044 3.089857 3.089852 18 H 4.762295 4.762489 4.955411 2.790138 2.790166 19 H 3.403343 3.946576 3.775389 2.208731 1.076844 20 H 3.946404 3.403146 2.556604 1.076842 2.208738 21 H 3.546711 3.050293 2.114363 4.009135 4.372906 22 H 3.823626 3.352301 2.158605 2.829794 3.340206 23 H 3.408378 2.118873 1.088667 2.885208 3.868225 6 7 8 9 10 6 H 0.000000 7 H 2.491933 0.000000 8 O 3.170794 3.969404 0.000000 9 O 3.970080 3.170783 2.289368 0.000000 10 C 3.382796 2.119608 3.951662 3.038206 0.000000 11 H 4.275056 2.443058 4.609051 3.152292 1.088666 12 C 4.011037 3.493233 4.386995 3.959175 1.510926 13 H 4.601715 3.939942 5.433992 4.932925 2.114338 14 H 4.893184 4.254604 4.614209 3.990347 2.158614 15 C 3.493259 4.011108 3.959232 4.386909 2.575361 16 C 3.780779 3.780305 1.422125 1.422125 4.039778 17 H 3.563269 3.562623 2.064408 2.064413 4.389580 18 H 4.838041 4.837648 2.073491 2.073489 4.955130 19 H 4.775382 3.988649 3.286581 2.113643 2.556692 20 H 3.988385 4.775088 2.113641 3.286587 3.775404 21 H 3.940182 4.602195 4.933033 5.434050 3.286319 22 H 4.254530 4.892983 3.990184 4.613649 3.346135 23 H 2.443031 4.275039 3.152812 4.609557 3.867964 11 12 13 14 15 11 H 0.000000 12 C 2.222534 0.000000 13 H 2.591862 1.099348 0.000000 14 H 2.502862 1.098417 1.741165 0.000000 15 C 3.555480 1.559406 2.178687 2.204912 0.000000 16 C 4.389905 4.836235 5.861884 4.972900 4.836241 17 H 4.719236 5.389281 6.336373 5.688709 5.389373 18 H 5.208904 5.647826 6.705700 5.614610 5.647772 19 H 2.640849 2.734695 3.705256 2.259337 3.433887 20 H 4.542994 3.434300 4.472972 3.404774 2.734667 21 H 4.233735 2.178685 2.268882 2.889458 1.099347 22 H 4.223729 2.204926 2.889728 2.343934 1.098420 23 H 4.938961 3.555489 4.233445 4.224027 2.222520 16 17 18 19 20 16 C 0.000000 17 H 1.092376 0.000000 18 H 1.105322 1.811049 0.000000 19 H 3.188581 4.059237 3.601118 0.000000 20 H 3.188569 4.059239 3.601073 2.766769 0.000000 21 H 5.862012 6.336669 6.705713 4.472565 3.705058 22 H 4.972541 5.688483 5.614155 3.403795 2.259083 23 H 4.390510 4.720013 5.209408 4.542998 2.640759 21 22 23 21 H 0.000000 22 H 1.741156 0.000000 23 H 2.591714 2.502951 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9147330 0.9723721 0.9055010 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 644.4358235553 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000204 0.000000 0.000129 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.498564040 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-02 3.78D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.23D-07 1.26D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.16D-10 3.37D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.59D-13 9.72D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.10D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092575 0.001046376 -0.000212457 2 6 -0.000092852 -0.001047115 -0.000212852 3 6 -0.009535321 -0.002764927 0.005925084 4 6 0.009366699 0.000648259 -0.007997489 5 6 0.009368402 -0.000648331 -0.008000332 6 1 0.000286936 -0.000007526 -0.000165561 7 1 0.000287062 0.000007400 -0.000165679 8 8 0.001455297 0.000077222 0.000562070 9 8 0.001453462 -0.000077508 0.000562970 10 6 -0.009535320 0.002765477 0.005927810 11 1 -0.000896057 0.000247783 0.000531704 12 6 -0.001321737 0.000115367 0.000794385 13 1 -0.000211775 -0.000039539 -0.000578126 14 1 0.000387887 -0.000024210 0.000203004 15 6 -0.001321100 -0.000115026 0.000795309 16 6 0.001029614 0.000000129 0.001074500 17 1 0.000066613 0.000000022 0.000088105 18 1 0.000056964 0.000000060 0.000052933 19 1 -0.000016067 0.000052079 0.000328646 20 1 -0.000016301 -0.000052164 0.000329018 21 1 -0.000211442 0.000039917 -0.000577924 22 1 0.000387877 0.000024024 0.000203337 23 1 -0.000896263 -0.000247771 0.000531546 ------------------------------------------------------------------- Cartesian Forces: Max 0.009535321 RMS 0.002923572 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 = 0.000001754 at pt 33 Maximum DWI gradient std dev = 0.008375184 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 1.59344 # 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 -0.851029 0.722917 1.449394 2 6 0 -0.851285 -0.723511 1.449123 3 6 0 -1.244361 -1.398972 0.346288 4 6 0 0.825841 -0.670594 -0.990395 5 6 0 0.825854 0.670674 -0.990332 6 1 0 -0.350532 -1.246763 2.259628 7 1 0 -0.350033 1.245689 2.260058 8 8 0 1.771034 -1.144604 -0.088344 9 8 0 1.771125 1.144593 -0.088307 10 6 0 -1.243954 1.398909 0.346832 11 1 0 -1.086292 2.474221 0.282938 12 6 0 -2.125610 0.780130 -0.712392 13 1 0 -3.149974 1.134306 -0.527981 14 1 0 -1.869614 1.172103 -1.706050 15 6 0 -2.125632 -0.779541 -0.712875 16 6 0 2.562239 -0.000042 0.205954 17 1 0 2.830415 -0.000073 1.264737 18 1 0 3.464797 -0.000066 -0.432232 19 1 0 0.371166 1.386687 -1.653172 20 1 0 0.371138 -1.386547 -1.653285 21 1 0 -3.150075 -1.133801 -0.529078 22 1 0 -1.869273 -1.170924 -1.706675 23 1 0 -1.087039 -2.474313 0.282023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446428 0.000000 3 C 2.423627 1.351666 0.000000 4 C 3.272053 2.960878 2.569629 0.000000 5 C 2.960899 3.272230 3.218040 1.341268 0.000000 6 H 2.187834 1.086952 2.117302 3.504065 3.952554 7 H 1.086952 2.187835 3.384756 3.952248 3.504053 8 O 3.567560 3.068824 3.057158 1.389881 2.236556 9 O 3.068880 3.567988 3.968848 2.236566 1.389887 10 C 1.351665 2.423613 2.797882 3.217930 2.569521 11 H 2.117317 3.411847 3.876935 3.894546 2.920668 12 C 2.510209 2.925233 2.577963 3.300447 2.966542 13 H 3.060131 3.555896 3.288344 4.390739 4.029383 14 H 3.346059 3.819092 3.348651 3.342630 2.833590 15 C 2.925303 2.510245 1.510682 2.966493 3.300208 16 C 3.703945 3.704190 4.057943 2.212683 2.212689 17 H 3.756306 3.756630 4.405027 3.090879 3.090874 18 H 4.763357 4.763553 4.973852 2.779432 2.779459 19 H 3.400039 3.946081 3.790471 2.208712 1.076463 20 H 3.945902 3.399834 2.570659 1.076461 2.208717 21 H 3.556313 3.060400 2.113842 4.029303 4.390546 22 H 3.818930 3.345973 2.158050 2.833201 3.341907 23 H 3.411852 2.117312 1.088686 2.920884 3.894739 6 7 8 9 10 6 H 0.000000 7 H 2.492452 0.000000 8 O 3.166141 3.965781 0.000000 9 O 3.966460 3.166125 2.289196 0.000000 10 C 3.384756 2.117311 3.968500 3.056914 0.000000 11 H 4.277191 2.441387 4.625803 3.173416 1.088685 12 C 4.011496 3.493549 4.390658 3.963188 1.510683 13 H 4.612714 3.952877 5.440866 4.940712 2.113818 14 H 4.887241 4.247888 4.608516 3.984072 2.158059 15 C 3.493572 4.011563 3.963246 4.390568 2.577980 16 C 3.775728 3.775250 1.422195 1.422195 4.057587 17 H 3.558435 3.557785 2.064719 2.064724 4.404564 18 H 4.832918 4.832521 2.072935 2.072933 4.973571 19 H 4.771364 3.981631 3.288730 2.113598 2.570755 20 H 3.981361 4.771060 2.113596 3.288737 3.790483 21 H 3.953110 4.613187 4.940817 5.440916 3.288638 22 H 4.247809 4.887032 3.983908 4.607953 3.348427 23 H 2.441361 4.277174 3.173938 4.626308 3.876941 11 12 13 14 15 11 H 0.000000 12 C 2.222793 0.000000 13 H 2.590703 1.099440 0.000000 14 H 2.503034 1.098423 1.740286 0.000000 15 C 3.557926 1.559672 2.178594 2.204736 0.000000 16 C 4.409045 4.840244 5.869819 4.966991 4.840248 17 H 4.735679 5.392582 6.345526 5.682415 5.392672 18 H 5.229338 5.651536 6.712016 5.608256 5.651481 19 H 2.656208 2.736215 3.705156 2.251652 3.436671 20 H 4.558354 3.437081 4.474286 3.401536 2.736181 21 H 4.235138 2.178593 2.268108 2.888259 1.099438 22 H 4.225956 2.204750 2.888529 2.343028 1.098426 23 H 4.948534 3.557934 4.234848 4.226252 2.222779 16 17 18 19 20 16 C 0.000000 17 H 1.092218 0.000000 18 H 1.105392 1.811669 0.000000 19 H 3.190637 4.060197 3.603378 0.000000 20 H 3.190625 4.060198 3.603336 2.773234 0.000000 21 H 5.869941 6.345815 6.712024 4.473878 3.704951 22 H 4.966630 5.682187 5.607800 3.400559 2.251396 23 H 4.409653 4.736458 5.229845 4.558362 2.656113 21 22 23 21 H 0.000000 22 H 1.740278 0.000000 23 H 2.590554 2.503125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9079196 0.9671128 0.9012857 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 643.4823526832 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000221 0.000000 0.000129 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.500486658 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-01 1.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-02 4.24D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.07D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.98D-10 3.35D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.49D-13 1.01D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.81D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101281 0.000896859 -0.000164383 2 6 -0.000101600 -0.000897801 -0.000164713 3 6 -0.009470734 -0.002585746 0.005781457 4 6 0.009346947 0.000481264 -0.007833818 5 6 0.009348481 -0.000481468 -0.007836504 6 1 0.000234664 -0.000011011 -0.000135410 7 1 0.000234787 0.000010894 -0.000135519 8 8 0.001690525 0.000120632 0.000392260 9 8 0.001688822 -0.000120786 0.000392945 10 6 -0.009470554 0.002586210 0.005783936 11 1 -0.000981858 0.000247291 0.000571050 12 6 -0.001595692 0.000107266 0.000875218 13 1 -0.000222513 -0.000028701 -0.000585569 14 1 0.000385088 -0.000032380 0.000219227 15 6 -0.001595008 -0.000106830 0.000876108 16 6 0.001118743 0.000000175 0.001175364 17 1 0.000049201 0.000000037 0.000103270 18 1 0.000082476 0.000000064 0.000085990 19 1 0.000089423 0.000040182 0.000196844 20 1 0.000089227 -0.000040243 0.000197204 21 1 -0.000222173 0.000029104 -0.000585403 22 1 0.000385090 0.000032221 0.000219573 23 1 -0.000982062 -0.000247234 0.000570873 ------------------------------------------------------------------- Cartesian Forces: Max 0.009470734 RMS 0.002896299 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 = 0.000001326 at pt 33 Maximum DWI gradient std dev = 0.006787278 at pt 47 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 1.85900 # 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 -0.851232 0.724341 1.449123 2 6 0 -0.851489 -0.724937 1.448852 3 6 0 -1.259745 -1.403017 0.355656 4 6 0 0.841128 -0.669487 -1.002938 5 6 0 0.841143 0.669567 -1.002880 6 1 0 -0.346387 -1.247064 2.257365 7 1 0 -0.345885 1.245988 2.257794 8 8 0 1.773271 -1.144466 -0.087961 9 8 0 1.773360 1.144456 -0.087924 10 6 0 -1.259338 1.402955 0.356204 11 1 0 -1.105989 2.479034 0.294296 12 6 0 -2.128378 0.780246 -0.710903 13 1 0 -3.155123 1.134143 -0.539123 14 1 0 -1.862178 1.171513 -1.702164 15 6 0 -2.128398 -0.779656 -0.711384 16 6 0 2.564128 -0.000041 0.207954 17 1 0 2.831122 -0.000072 1.266886 18 1 0 3.466761 -0.000065 -0.430233 19 1 0 0.372870 1.389186 -1.651778 20 1 0 0.372838 -1.389047 -1.651885 21 1 0 -3.155217 -1.133631 -0.540218 22 1 0 -1.861836 -1.170336 -1.702783 23 1 0 -1.106740 -2.479125 0.293377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449278 0.000000 3 C 2.426563 1.349645 0.000000 4 C 3.289292 2.979815 2.607203 0.000000 5 C 2.979841 3.289473 3.248839 1.339055 0.000000 6 H 2.189649 1.086940 2.115429 3.517579 3.963950 7 H 1.086940 2.189650 3.386812 3.963637 3.517568 8 O 3.569746 3.070369 3.076172 1.389848 2.235320 9 O 3.070422 3.570173 3.985738 2.235329 1.389853 10 C 1.349644 2.426549 2.805972 3.248729 2.607103 11 H 2.116004 3.415142 3.885579 3.922661 2.957729 12 C 2.509968 2.925844 2.580447 3.317375 2.985893 13 H 3.070663 3.565803 3.290937 4.408880 4.049820 14 H 3.339549 3.814042 3.350485 3.344557 2.837057 15 C 2.925910 2.510002 1.510534 2.985838 3.317136 16 C 3.705390 3.705636 4.075802 2.209784 2.209789 17 H 3.757355 3.757680 4.419704 3.091972 3.091968 18 H 4.764641 4.764838 4.992570 2.769489 2.769513 19 H 3.399416 3.947464 3.806786 2.208709 1.076197 20 H 3.947278 3.399203 2.587613 1.076194 2.208713 21 H 3.566214 3.070927 2.113758 4.049730 4.408681 22 H 3.813874 3.339459 2.157273 2.836662 3.343831 23 H 3.415147 2.115999 1.088714 2.957941 3.922856 6 7 8 9 10 6 H 0.000000 7 H 2.493052 0.000000 8 O 3.162915 3.963289 0.000000 9 O 3.963972 3.162894 2.288922 0.000000 10 C 3.386811 2.115438 3.985393 3.075927 0.000000 11 H 4.279538 2.439976 4.643922 3.196536 1.088713 12 C 4.011994 3.493903 4.394933 3.967910 1.510535 13 H 4.623796 3.965737 5.448365 4.949104 2.113734 14 H 4.881087 4.240985 4.602814 3.977894 2.157281 15 C 3.493924 4.012057 3.967968 4.394841 2.580465 16 C 3.771770 3.771287 1.422227 1.422227 4.075446 17 H 3.554237 3.553581 2.065017 2.065021 4.419240 18 H 4.828901 4.828499 2.072369 2.072368 4.992290 19 H 4.769543 3.977671 3.290295 2.113506 2.587718 20 H 3.977396 4.769230 2.113502 3.290300 3.806796 21 H 3.965963 4.624262 4.949207 5.448405 3.291230 22 H 4.240902 4.880870 3.977729 4.602248 3.350262 23 H 2.439951 4.279521 3.197061 4.644428 3.885586 11 12 13 14 15 11 H 0.000000 12 C 2.222968 0.000000 13 H 2.588874 1.099526 0.000000 14 H 2.503455 1.098431 1.739473 0.000000 15 C 3.560305 1.559901 2.178638 2.204445 0.000000 16 C 4.429788 4.844869 5.878293 4.961176 4.844871 17 H 4.753182 5.396034 6.354781 5.675820 5.396123 18 H 5.251754 5.656257 6.719199 5.602499 5.656202 19 H 2.676191 2.740856 3.708069 2.246187 3.441592 20 H 4.575653 3.441999 4.477860 3.399160 2.740817 21 H 4.236401 2.178636 2.267774 2.887171 1.099524 22 H 4.228183 2.204459 2.887441 2.341849 1.098434 23 H 4.958160 3.560312 4.236111 4.228478 2.222955 16 17 18 19 20 16 C 0.000000 17 H 1.092073 0.000000 18 H 1.105454 1.812250 0.000000 19 H 3.192204 4.060990 3.604768 0.000000 20 H 3.192192 4.060990 3.604729 2.778233 0.000000 21 H 5.878409 6.355063 6.719201 4.477451 3.707858 22 H 4.960813 5.675589 5.602042 3.398185 2.245928 23 H 4.430398 4.753965 5.252263 4.575664 2.676091 21 22 23 21 H 0.000000 22 H 1.739465 0.000000 23 H 2.588724 2.503549 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9012074 0.9616143 0.8969137 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 642.4932055342 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000236 0.000000 0.000129 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special 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= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.502375190 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-01 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-02 4.63D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.89D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.70D-10 3.17D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.25D-13 1.00D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.26D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134237 0.000746908 -0.000124842 2 6 -0.000134559 -0.000747959 -0.000125044 3 6 -0.009187486 -0.002327550 0.005516605 4 6 0.009114208 0.000343491 -0.007479258 5 6 0.009115588 -0.000343760 -0.007481703 6 1 0.000178634 -0.000013682 -0.000104660 7 1 0.000178746 0.000013565 -0.000104758 8 8 0.001906376 0.000151457 0.000186130 9 8 0.001904779 -0.000151534 0.000186568 10 6 -0.009187163 0.002327908 0.005518827 11 1 -0.001035147 0.000234122 0.000592591 12 6 -0.001835610 0.000094422 0.000936234 13 1 -0.000226403 -0.000017169 -0.000572630 14 1 0.000368403 -0.000039150 0.000230635 15 6 -0.001834944 -0.000093866 0.000937057 16 6 0.001186102 0.000000245 0.001261472 17 1 0.000025693 0.000000043 0.000118322 18 1 0.000109919 0.000000059 0.000123259 19 1 0.000190128 0.000028704 0.000066995 20 1 0.000189958 -0.000028779 0.000067317 21 1 -0.000226072 0.000017575 -0.000572497 22 1 0.000368423 0.000039010 0.000230978 23 1 -0.001035335 -0.000234061 0.000592400 ------------------------------------------------------------------- Cartesian Forces: Max 0.009187486 RMS 0.002805869 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 = 0.000000959 at pt 33 Maximum DWI gradient std dev = 0.005552277 at pt 47 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.12457 # 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 -0.851511 0.725550 1.448926 2 6 0 -0.851769 -0.726148 1.448654 3 6 0 -1.275089 -1.406736 0.364829 4 6 0 0.856431 -0.668639 -1.015271 5 6 0 0.856448 0.668718 -1.015216 6 1 0 -0.343247 -1.247403 2.255574 7 1 0 -0.342743 1.246325 2.256001 8 8 0 1.775855 -1.144292 -0.087842 9 8 0 1.775942 1.144281 -0.087804 10 6 0 -1.274681 1.406674 0.365381 11 1 0 -1.127177 2.483763 0.306343 12 6 0 -2.131623 0.780338 -0.709264 13 1 0 -3.160518 1.134207 -0.550265 14 1 0 -1.854892 1.170799 -1.697968 15 6 0 -2.131642 -0.779747 -0.709744 16 6 0 2.566186 -0.000041 0.210167 17 1 0 2.831337 -0.000071 1.269428 18 1 0 3.469343 -0.000063 -0.427373 19 1 0 0.376829 1.391057 -1.652426 20 1 0 0.376793 -1.390920 -1.652527 21 1 0 -3.160606 -1.133686 -0.551357 22 1 0 -1.854550 -1.169625 -1.698580 23 1 0 -1.127932 -2.483854 0.305420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451698 0.000000 3 C 2.429264 1.347990 0.000000 4 C 3.306523 2.998696 2.644398 0.000000 5 C 2.998725 3.306707 3.279556 1.337358 0.000000 6 H 2.191246 1.086933 2.113914 3.531659 3.976036 7 H 1.086933 2.191247 3.388884 3.975717 3.531650 8 O 3.572256 3.072470 3.095488 1.389860 2.234354 9 O 3.072520 3.572683 4.002668 2.234362 1.389864 10 C 1.347988 2.429252 2.813410 3.279446 2.644304 11 H 2.114900 3.418224 3.893749 3.952089 2.995943 12 C 2.509874 2.926454 2.582754 3.334912 3.005767 13 H 3.081440 3.575880 3.293725 4.427456 4.070489 14 H 3.332860 3.808660 3.351863 3.346771 2.840704 15 C 2.926518 2.509906 1.510465 3.005707 3.334674 16 C 3.706974 3.707222 4.093667 2.207257 2.207262 17 H 3.757941 3.758268 4.433931 3.093070 3.093067 18 H 4.766214 4.766412 5.011582 2.760422 2.760444 19 H 3.401485 3.950785 3.824368 2.208695 1.076031 20 H 3.950593 3.401266 2.607430 1.076029 2.208698 21 H 3.576284 3.081697 2.114030 4.070389 4.427251 22 H 3.808486 3.332765 2.156305 2.840302 3.346042 23 H 3.418229 2.114895 1.088746 2.996152 3.952285 6 7 8 9 10 6 H 0.000000 7 H 2.493728 0.000000 8 O 3.161142 3.961957 0.000000 9 O 3.962642 3.161116 2.288573 0.000000 10 C 3.388883 2.113922 4.002325 3.095243 0.000000 11 H 4.282015 2.438802 4.663235 3.221438 1.088745 12 C 4.012517 3.494285 4.399857 3.973377 1.510466 13 H 4.634848 3.978386 5.456479 4.958085 2.114007 14 H 4.874758 4.233930 4.597224 3.971937 2.156314 15 C 3.494305 4.012576 3.973435 4.399762 2.582772 16 C 3.768872 3.768385 1.422232 1.422232 4.093312 17 H 3.550536 3.549875 2.065300 2.065304 4.433466 18 H 4.825961 4.825555 2.071821 2.071821 5.011301 19 H 4.769952 3.976748 3.291381 2.113400 2.607541 20 H 3.976469 4.769631 2.113395 3.291386 3.824376 21 H 3.978606 4.635306 4.958185 5.456511 3.294017 22 H 4.233842 4.874534 3.971770 4.596654 3.351641 23 H 2.438779 4.282000 3.221965 4.663740 3.893756 11 12 13 14 15 11 H 0.000000 12 C 2.223067 0.000000 13 H 2.586418 1.099604 0.000000 14 H 2.504138 1.098442 1.738742 0.000000 15 C 3.562567 1.560086 2.178816 2.204044 0.000000 16 C 4.451906 4.850129 5.887267 4.955580 4.850130 17 H 4.771457 5.399558 6.363976 5.668961 5.399646 18 H 5.275958 5.662094 6.727312 5.597572 5.662038 19 H 2.700521 2.748610 3.713967 2.243025 3.448690 20 H 4.594809 3.449095 4.483728 3.397777 2.748566 21 H 4.237502 2.178813 2.267893 2.886218 1.099602 22 H 4.230370 2.204058 2.886489 2.340424 1.098445 23 H 4.967617 3.562573 4.237212 4.230664 2.223054 16 17 18 19 20 16 C 0.000000 17 H 1.091942 0.000000 18 H 1.105509 1.812783 0.000000 19 H 3.193382 4.061659 3.605498 0.000000 20 H 3.193371 4.061658 3.605462 2.781977 0.000000 21 H 5.887377 6.364253 6.727310 4.483315 3.713749 22 H 4.955214 5.668726 5.597113 3.396802 2.242762 23 H 4.452517 4.772243 5.276471 4.594823 2.700417 21 22 23 21 H 0.000000 22 H 1.738733 0.000000 23 H 2.586268 2.504234 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8946610 0.9558859 0.8923898 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 641.4744587974 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000249 0.000000 0.000132 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.504196582 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-01 1.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.32D-02 4.94D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.74D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.40D-10 2.88D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.11D-13 9.71D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.14D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191203 0.000609945 -0.000092551 2 6 -0.000191517 -0.000611074 -0.000092657 3 6 -0.008759312 -0.002029246 0.005178283 4 6 0.008739540 0.000239410 -0.007008381 5 6 0.008740744 -0.000239756 -0.007010569 6 1 0.000124845 -0.000015407 -0.000076387 7 1 0.000124945 0.000015298 -0.000076466 8 8 0.002099427 0.000165511 -0.000038637 9 8 0.002097964 -0.000165508 -0.000038417 10 6 -0.008758897 0.002029508 0.005180223 11 1 -0.001056469 0.000211229 0.000597348 12 6 -0.002033520 0.000079220 0.000979619 13 1 -0.000225239 -0.000006328 -0.000543838 14 1 0.000341178 -0.000044124 0.000237447 15 6 -0.002032887 -0.000078576 0.000980366 16 6 0.001230606 0.000000295 0.001335232 17 1 -0.000002164 0.000000050 0.000132651 18 1 0.000137247 0.000000056 0.000162668 19 1 0.000277602 0.000019524 -0.000048709 20 1 0.000277458 -0.000019600 -0.000048419 21 1 -0.000224923 0.000006727 -0.000543737 22 1 0.000341212 0.000044008 0.000237781 23 1 -0.001056638 -0.000211160 0.000597152 ------------------------------------------------------------------- Cartesian Forces: Max 0.008759312 RMS 0.002675803 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 = 0.000000668 at pt 33 Maximum DWI gradient std dev = 0.004615112 at pt 47 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.39014 # 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 -0.851919 0.726571 1.448790 2 6 0 -0.852177 -0.727171 1.448519 3 6 0 -1.290363 -1.410096 0.373803 4 6 0 0.871732 -0.667990 -1.027356 5 6 0 0.871751 0.668068 -1.027305 6 1 0 -0.341064 -1.247774 2.254216 7 1 0 -0.340558 1.246694 2.254642 8 8 0 1.778813 -1.144098 -0.088023 9 8 0 1.778898 1.144087 -0.087984 10 6 0 -1.289954 1.410035 0.374358 11 1 0 -1.149581 2.488302 0.318940 12 6 0 -2.135349 0.780406 -0.707471 13 1 0 -3.166138 1.134487 -0.561249 14 1 0 -1.847877 1.169980 -1.693473 15 6 0 -2.135367 -0.779814 -0.707950 16 6 0 2.568411 -0.000040 0.212619 17 1 0 2.830948 -0.000070 1.272411 18 1 0 3.472616 -0.000062 -0.423522 19 1 0 0.382913 1.392414 -1.655022 20 1 0 0.382874 -1.392280 -1.655117 21 1 0 -3.166219 -1.133958 -0.562340 22 1 0 -1.847534 -1.168808 -1.694078 23 1 0 -1.150339 -2.488391 0.318013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453742 0.000000 3 C 2.431702 1.346628 0.000000 4 C 3.323714 3.017502 2.681161 0.000000 5 C 3.017534 3.323902 3.310077 1.336058 0.000000 6 H 2.192652 1.086929 2.112693 3.546229 3.988703 7 H 1.086929 2.192653 3.390902 3.988379 3.546220 8 O 3.575185 3.075207 3.115105 1.389900 2.233597 9 O 3.075255 3.575612 4.019634 2.233605 1.389904 10 C 1.346626 2.431690 2.820131 3.309966 2.681072 11 H 2.113968 3.421061 3.901324 3.982510 3.035030 12 C 2.509891 2.927048 2.584851 3.353015 3.026147 13 H 3.092291 3.585993 3.296628 4.446411 4.091369 14 H 3.326013 3.802987 3.352797 3.349346 2.844657 15 C 2.927108 2.509921 1.510455 3.026081 3.352776 16 C 3.708738 3.708988 4.111493 2.205088 2.205093 17 H 3.758008 3.758337 4.447569 3.094118 3.094116 18 H 4.768139 4.768339 5.030894 2.752333 2.752353 19 H 3.406143 3.956015 3.843182 2.208658 1.075950 20 H 3.955817 3.405918 2.629935 1.075948 2.208661 21 H 3.586391 3.092542 2.114581 4.091261 4.446200 22 H 3.802806 3.325912 2.155178 2.844248 3.348614 23 H 3.421066 2.113963 1.088779 3.035234 3.982708 6 7 8 9 10 6 H 0.000000 7 H 2.494468 0.000000 8 O 3.160808 3.961779 0.000000 9 O 3.962466 3.160778 2.288185 0.000000 10 C 3.390901 2.112700 4.019293 3.114858 0.000000 11 H 4.284537 2.437837 4.683528 3.247843 1.088777 12 C 4.013050 3.494683 4.405462 3.979617 1.510456 13 H 4.645757 3.990706 5.465202 4.967640 2.114557 14 H 4.868293 4.226761 4.591874 3.966329 2.155187 15 C 3.494701 4.013106 3.979675 4.405362 2.584869 16 C 3.766962 3.766470 1.422223 1.422224 4.111138 17 H 3.547163 3.546498 2.065567 2.065570 4.447104 18 H 4.824025 4.823614 2.071315 2.071315 5.030612 19 H 4.772513 3.978708 3.292099 2.113302 2.630053 20 H 3.978424 4.772185 2.113297 3.292103 3.843188 21 H 3.990921 4.646208 4.967738 5.465225 3.296918 22 H 4.226667 4.868060 3.966159 4.591299 3.352574 23 H 2.437815 4.284522 3.248372 4.684032 3.901331 11 12 13 14 15 11 H 0.000000 12 C 2.223098 0.000000 13 H 2.583418 1.099673 0.000000 14 H 2.505074 1.098456 1.738103 0.000000 15 C 3.564668 1.560220 2.179119 2.203543 0.000000 16 C 4.475110 4.856029 5.896700 4.950327 4.856029 17 H 4.790168 5.403071 6.372956 5.661880 5.403157 18 H 5.301689 5.669129 6.736410 5.593695 5.669072 19 H 2.728742 2.759356 3.722718 2.242182 3.457926 20 H 4.615650 3.458329 4.491835 3.397484 2.759307 21 H 4.238425 2.179116 2.268445 2.885414 1.099671 22 H 4.232473 2.203557 2.885686 2.338788 1.098459 23 H 4.976692 3.564673 4.238135 4.232766 2.223086 16 17 18 19 20 16 C 0.000000 17 H 1.091826 0.000000 18 H 1.105560 1.813264 0.000000 19 H 3.194278 4.062234 3.605807 0.000000 20 H 3.194267 4.062233 3.605773 2.784694 0.000000 21 H 5.896805 6.373227 6.736402 4.491419 3.722493 22 H 4.949958 5.661643 5.593235 3.396510 2.241914 23 H 4.475723 4.790956 5.302204 4.615666 2.728634 21 22 23 21 H 0.000000 22 H 1.738095 0.000000 23 H 2.583270 2.505172 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8883284 0.9499398 0.8877183 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 640.4315574087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000261 0.000000 0.000138 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.505930242 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-02 5.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.60D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.13D-10 2.73D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.13D-13 9.31D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.21D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268781 0.000491743 -0.000064259 2 6 -0.000269082 -0.000492908 -0.000064328 3 6 -0.008241641 -0.001721597 0.004800217 4 6 0.008277070 0.000164709 -0.006478652 5 6 0.008278089 -0.000165142 -0.006480593 6 1 0.000076998 -0.000016117 -0.000052289 7 1 0.000077080 0.000016013 -0.000052365 8 8 0.002267024 0.000162321 -0.000266677 9 8 0.002265712 -0.000162236 -0.000266638 10 6 -0.008241171 0.001721778 0.004801880 11 1 -0.001048608 0.000182135 0.000587189 12 6 -0.002186881 0.000063980 0.001008247 13 1 -0.000220695 0.000002908 -0.000503788 14 1 0.000306604 -0.000047184 0.000239975 15 6 -0.002186282 -0.000063286 0.001008913 16 6 0.001252244 0.000000323 0.001397830 17 1 -0.000032496 0.000000057 0.000145588 18 1 0.000162624 0.000000054 0.000202196 19 1 0.000347409 0.000012925 -0.000143142 20 1 0.000347291 -0.000012992 -0.000142878 21 1 -0.000220398 -0.000002523 -0.000503718 22 1 0.000306646 0.000047094 0.000240296 23 1 -0.001048757 -0.000182055 0.000586994 ------------------------------------------------------------------- Cartesian Forces: Max 0.008278089 RMS 0.002523576 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 = 0.000000450 at pt 33 Maximum DWI gradient std dev = 0.003980033 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.65571 # 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 -0.852509 0.727431 1.448714 2 6 0 -0.852768 -0.728033 1.448442 3 6 0 -1.305535 -1.413083 0.382571 4 6 0 0.887017 -0.667490 -1.039170 5 6 0 0.887038 0.667568 -1.039123 6 1 0 -0.339767 -1.248167 2.253243 7 1 0 -0.339259 1.247084 2.253667 8 8 0 1.782171 -1.143904 -0.088536 9 8 0 1.782254 1.143894 -0.088498 10 6 0 -1.305126 1.413021 0.383129 11 1 0 -1.172885 2.492554 0.331928 12 6 0 -2.139554 0.780450 -0.705521 13 1 0 -3.171970 1.134965 -0.571931 14 1 0 -1.841256 1.169075 -1.688697 15 6 0 -2.139571 -0.779856 -0.705998 16 6 0 2.570794 -0.000040 0.215332 17 1 0 2.829847 -0.000069 1.275877 18 1 0 3.476630 -0.000061 -0.418563 19 1 0 0.390935 1.393369 -1.659392 20 1 0 0.390893 -1.393237 -1.659482 21 1 0 -3.172044 -1.134427 -0.573021 22 1 0 -1.840911 -1.167904 -1.689295 23 1 0 -1.173647 -2.492642 0.330996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455463 0.000000 3 C 2.433864 1.345502 0.000000 4 C 3.340857 3.036237 2.717451 0.000000 5 C 3.036271 3.341049 3.340314 1.335058 0.000000 6 H 2.193890 1.086928 2.111710 3.561203 4.001845 7 H 1.086928 2.193892 3.392812 4.001515 3.561195 8 O 3.578627 3.078661 3.135016 1.389955 2.233005 9 O 3.078707 3.579054 4.036642 2.233011 1.389959 10 C 1.345500 2.433852 2.826104 3.340203 2.717367 11 H 2.113176 3.423632 3.908217 4.013600 3.074677 12 C 2.509986 2.927610 2.586719 3.371645 3.047014 13 H 3.103061 3.596020 3.299575 4.465706 4.112453 14 H 3.319039 3.797074 3.353310 3.352362 2.849042 15 C 2.927666 2.510013 1.510488 3.046944 3.371406 16 C 3.710721 3.710971 4.129236 2.203263 2.203268 17 H 3.757509 3.757840 4.460493 3.095074 3.095072 18 H 4.770473 4.770675 5.050500 2.745307 2.745325 19 H 3.413203 3.963051 3.863133 2.208600 1.075936 20 H 3.962848 3.412973 2.654853 1.075934 2.208602 21 H 3.596411 3.103307 2.115339 4.112336 4.465488 22 H 3.796885 3.318932 2.153919 2.848626 3.351625 23 H 3.423637 2.113172 1.088808 3.074877 4.013798 6 7 8 9 10 6 H 0.000000 7 H 2.495250 0.000000 8 O 3.161869 3.962727 0.000000 9 O 3.963417 3.161835 2.287798 0.000000 10 C 3.392811 2.111716 4.036302 3.134769 0.000000 11 H 4.287019 2.437049 4.704569 3.275437 1.088807 12 C 4.013578 3.495083 4.411773 3.986651 1.510489 13 H 4.656425 4.002601 5.474525 4.977762 2.115316 14 H 4.861730 4.219515 4.586895 3.961198 2.153928 15 C 3.495099 4.013630 3.986709 4.411670 2.586738 16 C 3.765935 3.765439 1.422212 1.422213 4.128880 17 H 3.543931 3.543261 2.065819 2.065822 4.460025 18 H 4.822987 4.822572 2.070866 2.070866 5.050218 19 H 4.777065 3.983292 3.292549 2.113224 2.654976 20 H 3.983005 4.776730 2.113218 3.292553 3.863137 21 H 4.002811 4.656869 4.977857 5.474539 3.299864 22 H 4.219417 4.861489 3.961026 4.586315 3.353086 23 H 2.437028 4.287005 3.275966 4.705073 3.908224 11 12 13 14 15 11 H 0.000000 12 C 2.223073 0.000000 13 H 2.579990 1.099731 0.000000 14 H 2.506240 1.098474 1.737565 0.000000 15 C 3.566573 1.560307 2.179532 2.202958 0.000000 16 C 4.499083 4.862563 5.906551 4.945537 4.862562 17 H 4.808958 5.406487 6.381575 5.654627 5.406572 18 H 5.328635 5.677418 6.746531 5.591067 5.677360 19 H 2.760271 2.772890 3.734118 2.243623 3.469198 20 H 4.637940 3.469600 4.502062 3.398351 2.772836 21 H 4.239170 2.179529 2.269392 2.884762 1.099729 22 H 4.234449 2.202972 2.885035 2.336980 1.098477 23 H 4.985196 3.566578 4.238880 4.234741 2.223062 16 17 18 19 20 16 C 0.000000 17 H 1.091726 0.000000 18 H 1.105605 1.813686 0.000000 19 H 3.194990 4.062729 3.605942 0.000000 20 H 3.194979 4.062727 3.605910 2.786606 0.000000 21 H 5.906651 6.381841 6.746519 4.501642 3.733886 22 H 4.945165 5.654385 5.590605 3.397375 2.243349 23 H 4.499697 4.809749 5.329153 4.637957 2.760159 21 22 23 21 H 0.000000 22 H 1.737557 0.000000 23 H 2.579843 2.506342 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8822407 0.9437897 0.8829034 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 639.3689496914 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000271 0.000000 0.000147 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.507564475 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-01 1.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.36D-02 5.30D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.50D-07 1.22D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.91D-10 2.96D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.12D-13 8.88D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.24D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361940 0.000393562 -0.000036846 2 6 -0.000362208 -0.000394708 -0.000036864 3 6 -0.007674756 -0.001426265 0.004405437 4 6 0.007766734 0.000112275 -0.005931008 5 6 0.007767597 -0.000112747 -0.005932698 6 1 0.000036808 -0.000015858 -0.000032918 7 1 0.000036877 0.000015761 -0.000032975 8 8 0.002407174 0.000144524 -0.000485471 9 8 0.002405988 -0.000144388 -0.000485612 10 6 -0.007674233 0.001426370 0.004406848 11 1 -0.001015908 0.000150299 0.000564530 12 6 -0.002296418 0.000050311 0.001024835 13 1 -0.000214252 0.000010126 -0.000456524 14 1 0.000267383 -0.000048480 0.000238758 15 6 -0.002295862 -0.000049582 0.001025402 16 6 0.001252095 0.000000353 0.001449105 17 1 -0.000063498 0.000000060 0.000156345 18 1 0.000184553 0.000000048 0.000240078 19 1 0.000398273 0.000008412 -0.000213784 20 1 0.000398173 -0.000008487 -0.000213553 21 1 -0.000213978 -0.000009768 -0.000456482 22 1 0.000267435 0.000048410 0.000239058 23 1 -0.001016036 -0.000150227 0.000564342 ------------------------------------------------------------------- Cartesian Forces: Max 0.007767597 RMS 0.002361503 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 = 0.000000289 at pt 33 Maximum DWI gradient std dev = 0.003622054 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.92128 # 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 -0.853335 0.728154 1.448701 2 6 0 -0.853594 -0.728758 1.448429 3 6 0 -1.320575 -1.415695 0.391123 4 6 0 0.902278 -0.667104 -1.050704 5 6 0 0.902300 0.667181 -1.050660 6 1 0 -0.339273 -1.248567 2.252599 7 1 0 -0.338764 1.247482 2.253022 8 8 0 1.785951 -1.143730 -0.089406 9 8 0 1.786032 1.143720 -0.089368 10 6 0 -1.320164 1.415634 0.391683 11 1 0 -1.196756 2.496448 0.345136 12 6 0 -2.144234 0.780472 -0.703409 13 1 0 -3.178008 1.135612 -0.582175 14 1 0 -1.835142 1.168106 -1.683662 15 6 0 -2.144250 -0.779877 -0.703885 16 6 0 2.573322 -0.000039 0.218325 17 1 0 2.827944 -0.000068 1.279857 18 1 0 3.481417 -0.000060 -0.412400 19 1 0 0.400672 1.394022 -1.665311 20 1 0 0.400628 -1.393891 -1.665396 21 1 0 -3.178076 -1.135066 -0.583265 22 1 0 -1.834796 -1.166936 -1.684254 23 1 0 -1.197521 -2.496534 0.344200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456911 0.000000 3 C 2.435749 1.344564 0.000000 4 C 3.357968 3.054923 2.753240 0.000000 5 C 3.054960 3.358163 3.370206 1.334285 0.000000 6 H 2.194980 1.086930 2.110919 3.576501 4.015360 7 H 1.086930 2.194981 3.394574 4.015025 3.576493 8 O 3.582674 3.082910 3.155214 1.390016 2.232543 9 O 3.082955 3.583102 4.053700 2.232548 1.390019 10 C 1.344562 2.435738 2.831330 3.370094 2.753159 11 H 2.112501 3.425926 3.914372 4.045043 3.114563 12 C 2.510127 2.928128 2.588352 3.390770 3.068353 13 H 3.113612 3.605846 3.302504 4.485313 4.133742 14 H 3.311979 3.790979 3.353437 3.355905 2.853981 15 C 2.928181 2.510152 1.510546 3.068278 3.390531 16 C 3.712959 3.713211 4.146851 2.201772 2.201776 17 H 3.756411 3.756744 4.472590 3.095908 3.095906 18 H 4.773266 4.773469 5.070385 2.739406 2.739422 19 H 3.422423 3.971744 3.884086 2.208526 1.075975 20 H 3.971536 3.422190 2.681843 1.075973 2.208528 21 H 3.606230 3.113854 2.116246 4.133615 4.485089 22 H 3.790783 3.311866 2.152555 2.853557 3.355163 23 H 3.425930 2.112497 1.088833 3.114759 4.045242 6 7 8 9 10 6 H 0.000000 7 H 2.496049 0.000000 8 O 3.164262 3.964754 0.000000 9 O 3.965447 3.164224 2.287450 0.000000 10 C 3.394573 2.110925 4.053362 3.154965 0.000000 11 H 4.289386 2.436410 4.726126 3.303891 1.088832 12 C 4.014084 3.495469 4.418812 3.994494 1.510546 13 H 4.666762 4.013996 5.484442 4.988448 2.116222 14 H 4.855109 4.212236 4.582417 3.956674 2.152564 15 C 3.495484 4.014133 3.994553 4.418707 2.588369 16 C 3.765674 3.765174 1.422210 1.422211 4.146494 17 H 3.540655 3.539981 2.066058 2.066061 4.472121 18 H 4.822723 4.822304 2.070486 2.070486 5.070101 19 H 4.783389 3.990184 3.292819 2.113165 2.681971 20 H 3.989894 4.783048 2.113159 3.292822 3.884088 21 H 4.014201 4.667200 4.988540 5.484448 3.302792 22 H 4.212133 4.854860 3.956499 4.581832 3.353212 23 H 2.436391 4.289373 3.304421 4.726629 3.914379 11 12 13 14 15 11 H 0.000000 12 C 2.223002 0.000000 13 H 2.576265 1.099778 0.000000 14 H 2.507599 1.098496 1.737130 0.000000 15 C 3.568262 1.560349 2.180038 2.202305 0.000000 16 C 4.523496 4.869715 5.916781 4.941323 4.869713 17 H 4.827474 5.409726 6.389709 5.647251 5.409810 18 H 5.356465 5.686991 6.757701 5.589859 5.686934 19 H 2.794462 2.788951 3.747921 2.247274 3.482356 20 H 4.661396 3.482757 4.514243 3.400416 2.788892 21 H 4.239747 2.180034 2.270678 2.884258 1.099775 22 H 4.236260 2.202318 2.884531 2.335041 1.098499 23 H 4.992983 3.568266 4.239455 4.236552 2.222991 16 17 18 19 20 16 C 0.000000 17 H 1.091642 0.000000 18 H 1.105646 1.814046 0.000000 19 H 3.195605 4.063145 3.606139 0.000000 20 H 3.195595 4.063142 3.606110 2.787913 0.000000 21 H 5.916875 6.389970 6.757684 4.513817 3.747682 22 H 4.940947 5.647006 5.589395 3.399438 2.246995 23 H 4.524112 4.828267 5.356985 4.661414 2.794347 21 22 23 21 H 0.000000 22 H 1.737122 0.000000 23 H 2.576119 2.507703 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8764131 0.9374503 0.8779487 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 638.2901144303 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000280 0.000000 0.000161 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.509093826 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.36D-02 5.38D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.41D-07 1.26D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.74D-10 3.33D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.08D-13 8.46D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.22D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465135 0.000313942 -0.000007718 2 6 -0.000465379 -0.000315043 -0.000007714 3 6 -0.007087960 -0.001157174 0.004009678 4 6 0.007238215 0.000075796 -0.005393247 5 6 0.007238922 -0.000076301 -0.005394708 6 1 0.000004478 -0.000014809 -0.000018077 7 1 0.000004533 0.000014719 -0.000018121 8 8 0.002518290 0.000116197 -0.000685384 9 8 0.002517231 -0.000116017 -0.000685674 10 6 -0.007087370 0.001157219 0.004010842 11 1 -0.000963608 0.000118753 0.000532066 12 6 -0.002365391 0.000038849 0.001031808 13 1 -0.000206821 0.000015221 -0.000405437 14 1 0.000225895 -0.000048226 0.000234164 15 6 -0.002364868 -0.000038113 0.001032273 16 6 0.001232883 0.000000368 0.001488050 17 1 -0.000093576 0.000000062 0.000164313 18 1 0.000201948 0.000000043 0.000274797 19 1 0.000431064 0.000005341 -0.000261513 20 1 0.000430981 -0.000005419 -0.000261310 21 1 -0.000206570 -0.000014892 -0.000405422 22 1 0.000225957 0.000048175 0.000234442 23 1 -0.000963719 -0.000118690 0.000531891 ------------------------------------------------------------------- Cartesian Forces: Max 0.007238922 RMS 0.002198099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000169 at pt 33 Maximum DWI gradient std dev = 0.003469035 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 3.18685 # 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 -0.854450 0.728762 1.448761 2 6 0 -0.854709 -0.729369 1.448489 3 6 0 -1.335451 -1.417947 0.399447 4 6 0 0.917510 -0.666803 -1.061960 5 6 0 0.917534 0.666879 -1.061919 6 1 0 -0.339497 -1.248963 2.252233 7 1 0 -0.338986 1.247876 2.252655 8 8 0 1.790168 -1.143593 -0.090651 9 8 0 1.790248 1.143582 -0.090614 10 6 0 -1.335039 1.417887 0.400010 11 1 0 -1.220861 2.499934 0.358390 12 6 0 -2.149378 0.780475 -0.701129 13 1 0 -3.184254 1.136395 -0.591860 14 1 0 -1.829646 1.167091 -1.678396 15 6 0 -2.149393 -0.779878 -0.701604 16 6 0 2.575977 -0.000038 0.221613 17 1 0 2.825163 -0.000066 1.284366 18 1 0 3.486986 -0.000059 -0.404959 19 1 0 0.411885 1.394453 -1.672530 20 1 0 0.411839 -1.394325 -1.672610 21 1 0 -3.184316 -1.135841 -0.592951 22 1 0 -1.829298 -1.165922 -1.678981 23 1 0 -1.221629 -2.500019 0.357449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458131 0.000000 3 C 2.437372 1.343779 0.000000 4 C 3.375079 3.073602 2.788505 0.000000 5 C 3.073641 3.375278 3.399711 1.333683 0.000000 6 H 2.195938 1.086935 2.110283 3.592054 4.029166 7 H 1.086935 2.195939 3.396164 4.028827 3.592047 8 O 3.587409 3.088027 3.175683 1.390072 2.232187 9 O 3.088070 3.587838 4.070822 2.232192 1.390076 10 C 1.343777 2.437361 2.835834 3.399597 2.788428 11 H 2.111922 3.427941 3.919772 4.076549 3.154378 12 C 2.510287 2.928592 2.589750 3.410369 3.090149 13 H 3.123825 3.615367 3.305364 4.505217 4.155245 14 H 3.304883 3.784768 3.353220 3.360064 2.859590 15 C 2.928642 2.510310 1.510612 3.090070 3.410128 16 C 3.715491 3.715745 4.164296 2.200602 2.200606 17 H 3.754699 3.755034 4.483768 3.096599 3.096598 18 H 4.776560 4.776765 5.090518 2.734668 2.734683 19 H 3.433541 3.981914 3.905876 2.208445 1.076052 20 H 3.981701 3.433303 2.710535 1.076050 2.208446 21 H 3.615745 3.124062 2.117249 4.155110 4.504986 22 H 3.784564 3.304765 2.151108 2.859159 3.359317 23 H 3.427945 2.111919 1.088852 3.154571 4.076747 6 7 8 9 10 6 H 0.000000 7 H 2.496839 0.000000 8 O 3.167915 3.967808 0.000000 9 O 3.968503 3.167874 2.287175 0.000000 10 C 3.396163 2.110288 4.070484 3.175433 0.000000 11 H 4.291582 2.435897 4.747970 3.332878 1.088851 12 C 4.014553 3.495829 4.426595 4.003153 1.510613 13 H 4.676692 4.024828 5.494946 4.999697 2.117225 14 H 4.848475 4.204968 4.578564 3.952878 2.151118 15 C 3.495843 4.014599 4.003211 4.426487 2.589768 16 C 3.766062 3.765559 1.422224 1.422225 4.163938 17 H 3.537172 3.536493 2.066287 2.066289 4.483297 18 H 4.823111 4.822688 2.070181 2.070181 5.090233 19 H 4.791240 3.999046 3.292974 2.113121 2.710667 20 H 3.998753 4.790894 2.113115 3.292977 3.905876 21 H 4.025030 4.677123 4.999786 5.494944 3.305651 22 H 4.204860 4.848217 3.952699 4.577973 3.352993 23 H 2.435878 4.291571 3.333408 4.748473 3.919778 11 12 13 14 15 11 H 0.000000 12 C 2.222896 0.000000 13 H 2.572377 1.099812 0.000000 14 H 2.509101 1.098522 1.736797 0.000000 15 C 3.569724 1.560353 2.180616 2.201601 0.000000 16 C 4.548027 4.877462 5.927350 4.937787 4.877459 17 H 4.845384 5.412716 6.397254 5.639811 5.412799 18 H 5.384839 5.697855 6.769927 5.590212 5.697797 19 H 2.830651 2.807251 3.763862 2.253041 3.497221 20 H 4.685715 3.497622 4.528184 3.403695 2.807188 21 H 4.240173 2.180612 2.272237 2.883889 1.099809 22 H 4.237874 2.201614 2.884164 2.333013 1.098524 23 H 4.999953 3.569726 4.239881 4.238165 2.222886 16 17 18 19 20 16 C 0.000000 17 H 1.091576 0.000000 18 H 1.105681 1.814340 0.000000 19 H 3.196197 4.063475 3.606611 0.000000 20 H 3.196187 4.063472 3.606584 2.788777 0.000000 21 H 5.927440 6.397511 6.769905 4.527752 3.763616 22 H 4.937408 5.639562 5.589745 3.402714 2.252755 23 H 4.548645 4.846181 5.385362 4.685733 2.830533 21 22 23 21 H 0.000000 22 H 1.736790 0.000000 23 H 2.572233 2.509208 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8708475 0.9309368 0.8728583 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 637.1977024897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000289 0.000000 0.000178 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.510517341 A.U. after 10 cycles NFock= 10 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-02 5.41D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-07 1.29D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.61D-10 3.61D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.02D-13 8.03D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000573154 0.000250632 0.000024227 2 6 -0.000573385 -0.000251667 0.000024252 3 6 -0.006502074 -0.000922053 0.003624410 4 6 0.006713216 0.000050685 -0.004883336 5 6 0.006713782 -0.000051206 -0.004884584 6 1 -0.000020711 -0.000013219 -0.000007108 7 1 -0.000020666 0.000013134 -0.000007142 8 8 0.002599604 0.000081997 -0.000859320 9 8 0.002598657 -0.000081786 -0.000859738 10 6 -0.006501404 0.000922049 0.003625344 11 1 -0.000897314 0.000089815 0.000492637 12 6 -0.002398265 0.000029765 0.001030820 13 1 -0.000199114 0.000018368 -0.000353263 14 1 0.000184088 -0.000046740 0.000226654 15 6 -0.002397768 -0.000029038 0.001031178 16 6 0.001197937 0.000000377 0.001513295 17 1 -0.000121340 0.000000063 0.000168953 18 1 0.000214172 0.000000037 0.000305156 19 1 0.000447975 0.000003137 -0.000289362 20 1 0.000447906 -0.000003221 -0.000289185 21 1 -0.000198886 -0.000018072 -0.000353277 22 1 0.000184162 0.000046704 0.000226909 23 1 -0.000897417 -0.000089764 0.000492481 ------------------------------------------------------------------- Cartesian Forces: Max 0.006713782 RMS 0.002039066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000081 at pt 33 Maximum DWI gradient std dev = 0.003429763 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 3.45242 # 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 -0.855905 0.729276 1.448908 2 6 0 -0.856165 -0.729885 1.448636 3 6 0 -1.350130 -1.419863 0.407532 4 6 0 0.932713 -0.666566 -1.072947 5 6 0 0.932739 0.666641 -1.072908 6 1 0 -0.340364 -1.249343 2.252100 7 1 0 -0.339852 1.248253 2.252521 8 8 0 1.794833 -1.143504 -0.092277 9 8 0 1.794911 1.143494 -0.092241 10 6 0 -1.349716 1.419802 0.408097 11 1 0 -1.244884 2.502990 0.371521 12 6 0 -2.154973 0.780463 -0.698678 13 1 0 -3.190711 1.137281 -0.600882 14 1 0 -1.824868 1.166050 -1.672931 15 6 0 -2.154987 -0.779865 -0.699152 16 6 0 2.578743 -0.000037 0.225202 17 1 0 2.821455 -0.000064 1.289401 18 1 0 3.493322 -0.000058 -0.396200 19 1 0 0.424338 1.394725 -1.680802 20 1 0 0.424289 -1.394599 -1.680878 21 1 0 -3.190768 -1.136719 -0.601974 22 1 0 -1.824517 -1.164881 -1.673510 23 1 0 -1.245656 -2.503073 0.370575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459161 0.000000 3 C 2.438754 1.343119 0.000000 4 C 3.392239 3.092325 2.823233 0.000000 5 C 3.092366 3.392440 3.428803 1.333207 0.000000 6 H 2.196778 1.086942 2.109772 3.607809 4.043200 7 H 1.086942 2.196779 3.397571 4.042857 3.607803 8 O 3.592905 3.094073 3.196400 1.390119 2.231921 9 O 3.094114 3.593335 4.088014 2.231925 1.390122 10 C 1.343117 2.438743 2.839665 3.428689 2.823159 11 H 2.111428 3.429688 3.924430 4.107859 3.193837 12 C 2.510443 2.928995 2.590928 3.430420 3.112389 13 H 3.133597 3.624491 3.308115 4.525411 4.176979 14 H 3.297809 3.778510 3.352708 3.364925 2.865978 15 C 2.929041 2.510464 1.510676 3.112306 3.430178 16 C 3.718354 3.718610 4.181529 2.199741 2.199745 17 H 3.752380 3.752717 4.493956 3.097137 3.097136 18 H 4.780390 4.780597 5.110857 2.731105 2.731119 19 H 3.446292 3.993374 3.928330 2.208360 1.076156 20 H 3.993157 3.446051 2.740557 1.076154 2.208361 21 H 3.624864 3.133829 2.118306 4.176836 4.525173 22 H 3.778298 3.297685 2.149603 2.865539 3.364172 23 H 3.429692 2.111425 1.088864 3.194026 4.108057 6 7 8 9 10 6 H 0.000000 7 H 2.497595 0.000000 8 O 3.172754 3.971833 0.000000 9 O 3.972531 3.172711 2.286999 0.000000 10 C 3.397569 2.109776 4.087676 3.196148 0.000000 11 H 4.293569 2.435490 4.769896 3.362091 1.088863 12 C 4.014973 3.496151 4.435125 4.012623 1.510677 13 H 4.686146 4.035049 5.506025 5.011505 2.118282 14 H 4.841874 4.197762 4.575450 3.949923 2.149613 15 C 3.496163 4.015016 4.012681 4.435013 2.590945 16 C 3.766996 3.766490 1.422260 1.422261 4.181170 17 H 3.533353 3.532670 2.066506 2.066508 4.493483 18 H 4.824039 4.823611 2.069953 2.069953 5.110569 19 H 4.800373 4.009547 3.293064 2.113081 2.740692 20 H 4.009253 4.800021 2.113076 3.293067 3.928328 21 H 4.035248 4.686572 5.011591 5.506014 3.308401 22 H 4.197649 4.841608 3.949740 4.574852 3.352478 23 H 2.435473 4.293559 3.362622 4.770398 3.924435 11 12 13 14 15 11 H 0.000000 12 C 2.222765 0.000000 13 H 2.568457 1.099835 0.000000 14 H 2.510692 1.098552 1.736561 0.000000 15 C 3.570961 1.560328 2.181245 2.200865 0.000000 16 C 4.572382 4.885775 5.938224 4.935023 4.885771 17 H 4.862397 5.415397 6.404129 5.632367 5.415479 18 H 5.413432 5.709986 6.783195 5.592227 5.709928 19 H 2.868202 2.827495 3.781677 2.260814 3.513601 20 H 4.710592 3.514001 4.543681 3.408181 2.827428 21 H 4.240476 2.181240 2.274000 2.883639 1.099832 22 H 4.239269 2.200877 2.883915 2.330931 1.098554 23 H 5.006063 3.570962 4.240183 4.239560 2.222757 16 17 18 19 20 16 C 0.000000 17 H 1.091527 0.000000 18 H 1.105710 1.814568 0.000000 19 H 3.196822 4.063707 3.607532 0.000000 20 H 3.196813 4.063704 3.607507 2.789324 0.000000 21 H 5.938309 6.404382 6.783170 4.543244 3.781425 22 H 4.934639 5.632113 5.591757 3.407196 2.260521 23 H 4.573002 4.863197 5.413958 4.710611 2.868081 21 22 23 21 H 0.000000 22 H 1.736555 0.000000 23 H 2.568314 2.510801 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8655349 0.9242654 0.8676375 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 636.0937219736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000296 0.000000 0.000198 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.511837227 A.U. after 10 cycles NFock= 10 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.33D-02 5.40D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.40D-07 1.31D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.49D-10 3.80D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.96D-13 8.56D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.12D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681014 0.000200858 0.000058986 2 6 -0.000681256 -0.000201823 0.000059030 3 6 -0.005930705 -0.000723771 0.003257251 4 6 0.006205644 0.000033861 -0.004411230 5 6 0.006206084 -0.000034390 -0.004412300 6 1 -0.000039895 -0.000011359 0.000000867 7 1 -0.000039855 0.000011279 0.000000841 8 8 0.002651072 0.000046454 -0.001002852 9 8 0.002650230 -0.000046215 -0.001003370 10 6 -0.005929964 0.000723733 0.003257975 11 1 -0.000822462 0.000065018 0.000449069 12 6 -0.002400027 0.000023037 0.001022983 13 1 -0.000191587 0.000019919 -0.000302113 14 1 0.000143494 -0.000044339 0.000216727 15 6 -0.002399546 -0.000022336 0.001023232 16 6 0.001150959 0.000000377 0.001523551 17 1 -0.000145744 0.000000064 0.000169931 18 1 0.000220917 0.000000032 0.000330303 19 1 0.000452035 0.000001386 -0.000301386 20 1 0.000451978 -0.000001471 -0.000301230 21 1 -0.000191378 -0.000019657 -0.000302157 22 1 0.000143583 0.000044319 0.000216958 23 1 -0.000822564 -0.000064977 0.000448935 ------------------------------------------------------------------- Cartesian Forces: Max 0.006206084 RMS 0.001887679 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 = 0.000000027 at pt 24 Maximum DWI gradient std dev = 0.003434463 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 3.71799 # 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 -0.857747 0.729712 1.449160 2 6 0 -0.858008 -0.730323 1.448889 3 6 0 -1.364576 -1.421475 0.415362 4 6 0 0.947891 -0.666377 -1.083679 5 6 0 0.947917 0.666450 -1.083644 6 1 0 -0.341811 -1.249695 2.252167 7 1 0 -0.341299 1.248603 2.252587 8 8 0 1.799944 -1.143473 -0.094283 9 8 0 1.800021 1.143464 -0.094247 10 6 0 -1.364160 1.421414 0.415929 11 1 0 -1.268545 2.505618 0.384378 12 6 0 -2.161002 0.780441 -0.696054 13 1 0 -3.197387 1.138236 -0.609150 14 1 0 -1.820894 1.164998 -1.667306 15 6 0 -2.161014 -0.779841 -0.696527 16 6 0 2.581598 -0.000036 0.229088 17 1 0 2.816796 -0.000062 1.294942 18 1 0 3.500388 -0.000057 -0.386114 19 1 0 0.437814 1.394884 -1.689901 20 1 0 0.437764 -1.394762 -1.689973 21 1 0 -3.197437 -1.137667 -0.610245 22 1 0 -1.820540 -1.163830 -1.667879 23 1 0 -1.269320 -2.505701 0.383428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460036 0.000000 3 C 2.439922 1.342564 0.000000 4 C 3.409497 3.111151 2.857412 0.000000 5 C 3.111193 3.409701 3.457467 1.332827 0.000000 6 H 2.197512 1.086950 2.109362 3.623736 4.057419 7 H 1.086950 2.197514 3.398795 4.057072 3.623730 8 O 3.599217 3.101094 3.217330 1.390152 2.231728 9 O 3.101134 3.599648 4.105276 2.231732 1.390155 10 C 1.342562 2.439912 2.842889 3.457351 2.857339 11 H 2.111009 3.431187 3.928390 4.138760 3.232697 12 C 2.510575 2.929331 2.591905 3.450905 3.135059 13 H 3.142841 3.633143 3.310731 4.545892 4.198960 14 H 3.290819 3.772276 3.351952 3.370568 2.873243 15 C 2.929374 2.510595 1.510731 3.134972 3.450662 16 C 3.721587 3.721844 4.198509 2.199175 2.199178 17 H 3.749483 3.749822 4.503104 3.097518 3.097518 18 H 4.784781 4.784991 5.131341 2.728703 2.728715 19 H 3.460440 4.005954 3.951281 2.208276 1.076276 20 H 4.005733 3.460196 2.771566 1.076274 2.208277 21 H 3.633511 3.143070 2.119386 4.198809 4.545647 22 H 3.772056 3.290689 2.148064 2.872796 3.369808 23 H 3.431191 2.111006 1.088870 3.232884 4.138959 6 7 8 9 10 6 H 0.000000 7 H 2.498298 0.000000 8 O 3.178715 3.976776 0.000000 9 O 3.977476 3.178669 2.286938 0.000000 10 C 3.398792 2.109366 4.104938 3.217076 0.000000 11 H 4.295329 2.435176 4.791724 3.391260 1.088869 12 C 4.015334 3.496424 4.444397 4.022892 1.510731 13 H 4.695068 4.044621 5.517663 5.023867 2.119362 14 H 4.835359 4.190675 4.573174 3.947912 2.148074 15 C 3.496435 4.015373 4.022949 4.444282 2.591922 16 C 3.768397 3.767887 1.422322 1.422323 4.198147 17 H 3.529116 3.528429 2.066717 2.066719 4.502627 18 H 4.825413 4.824982 2.069801 2.069800 5.131050 19 H 4.810563 4.021397 3.293123 2.113039 2.771702 20 H 4.021101 4.810207 2.113033 3.293126 3.951278 21 H 4.044818 4.695489 5.023950 5.517645 3.311017 22 H 4.190557 4.835084 3.947724 4.572569 3.351719 23 H 2.435161 4.295320 3.391792 4.792226 3.928394 11 12 13 14 15 11 H 0.000000 12 C 2.222622 0.000000 13 H 2.564617 1.099847 0.000000 14 H 2.512321 1.098585 1.736416 0.000000 15 C 3.571988 1.560282 2.181908 2.200112 0.000000 16 C 4.596306 4.894618 5.949368 4.933109 4.894613 17 H 4.878276 5.417722 6.410279 5.624984 5.417803 18 H 5.441947 5.723335 6.797473 5.595967 5.723276 19 H 2.906549 2.849406 3.801128 2.270489 3.531307 20 H 4.735756 3.531708 4.560545 3.413857 2.849335 21 H 4.240687 2.181903 2.275903 2.883490 1.099844 22 H 4.240437 2.200124 2.883768 2.328828 1.098587 23 H 5.011319 3.571989 4.240392 4.240729 2.222615 16 17 18 19 20 16 C 0.000000 17 H 1.091495 0.000000 18 H 1.105734 1.814730 0.000000 19 H 3.197521 4.063831 3.609028 0.000000 20 H 3.197512 4.063828 3.609005 2.789646 0.000000 21 H 5.949449 6.410529 6.797444 4.560101 3.800868 22 H 4.932719 5.624726 5.595495 3.412868 2.270188 23 H 4.596928 4.879080 5.442477 4.735775 2.906426 21 22 23 21 H 0.000000 22 H 1.736410 0.000000 23 H 2.564476 2.512433 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8604573 0.9174530 0.8622931 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 634.9796960455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000304 0.000000 0.000219 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.513057633 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.31D-02 5.38D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.46D-07 1.32D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.38D-10 3.92D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.89D-13 9.07D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.05D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000783812 0.000161854 0.000095999 2 6 -0.000784085 -0.000162749 0.000096066 3 6 -0.005381654 -0.000561528 0.002912168 4 6 0.005722521 0.000022923 -0.003980112 5 6 0.005722860 -0.000023453 -0.003981037 6 1 -0.000054331 -0.000009425 0.000006707 7 1 -0.000054291 0.000009349 0.000006684 8 8 0.002673162 0.000013091 -0.001114155 9 8 0.002672414 -0.000012828 -0.001114748 10 6 -0.005380858 0.000561467 0.002912713 11 1 -0.000743787 0.000045027 0.000403872 12 6 -0.002375500 0.000018478 0.001009009 13 1 -0.000184400 0.000020273 -0.000253440 14 1 0.000105220 -0.000041290 0.000204822 15 6 -0.002375022 -0.000017816 0.001009148 16 6 0.001095352 0.000000372 0.001517780 17 1 -0.000166056 0.000000064 0.000167173 18 1 0.000222274 0.000000029 0.000349699 19 1 0.000446406 -0.000000022 -0.000301883 20 1 0.000446359 -0.000000063 -0.000301744 21 1 -0.000184206 -0.000020046 -0.000253515 22 1 0.000105326 0.000041286 0.000205031 23 1 -0.000743893 -0.000044994 0.000403763 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722860 RMS 0.001745199 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 = 0.000000014 at pt 73 Maximum DWI gradient std dev = 0.003446991 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 3.98356 # 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 -0.860015 0.730085 1.449537 2 6 0 -0.860277 -0.730699 1.449266 3 6 0 -1.378751 -1.422821 0.422926 4 6 0 0.963043 -0.666223 -1.094176 5 6 0 0.963070 0.666295 -1.094143 6 1 0 -0.343796 -1.250012 2.252413 7 1 0 -0.343281 1.248918 2.252833 8 8 0 1.805496 -1.143504 -0.096656 9 8 0 1.805572 1.143495 -0.096622 10 6 0 -1.378333 1.422760 0.423494 11 1 0 -1.291612 2.507844 0.396837 12 6 0 -2.167444 0.780413 -0.693256 13 1 0 -3.204286 1.139232 -0.616591 14 1 0 -1.817799 1.163951 -1.661562 15 6 0 -2.167455 -0.779812 -0.693729 16 6 0 2.584526 -0.000035 0.233261 17 1 0 2.811186 -0.000060 1.300947 18 1 0 3.508128 -0.000056 -0.374723 19 1 0 0.452132 1.394965 -1.699642 20 1 0 0.452081 -1.394844 -1.699710 21 1 0 -3.204331 -1.138656 -0.617689 22 1 0 -1.817440 -1.162782 -1.662129 23 1 0 -1.292391 -2.507925 0.395884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460784 0.000000 3 C 2.440906 1.342096 0.000000 4 C 3.426907 3.130135 2.891027 0.000000 5 C 3.130178 3.427114 3.485689 1.332518 0.000000 6 H 2.198154 1.086961 2.109033 3.639821 4.071802 7 H 1.086961 2.198155 3.399845 4.071451 3.639814 8 O 3.606383 3.109120 3.238428 1.390169 2.231599 9 O 3.109159 3.606816 4.122599 2.231602 1.390172 10 C 1.342094 2.440897 2.845581 3.485572 2.890956 11 H 2.110659 3.432465 3.931717 4.169087 3.270767 12 C 2.510670 2.929598 2.592709 3.471807 3.158140 13 H 3.151491 3.641262 3.313199 4.566660 4.221206 14 H 3.283981 3.766138 3.351006 3.377062 2.881468 15 C 2.929638 2.510688 1.510773 3.158050 3.471562 16 C 3.725220 3.725480 4.215194 2.198887 2.198890 17 H 3.746052 3.746394 4.511180 3.097744 3.097744 18 H 4.789750 4.789961 5.151902 2.727425 2.727436 19 H 3.475791 4.019513 3.974588 2.208192 1.076405 20 H 4.019288 3.475546 2.803268 1.076403 2.208193 21 H 3.641626 3.151718 2.120465 4.221047 4.566408 22 H 3.765909 3.283844 2.146514 2.881012 3.376295 23 H 3.432469 2.110656 1.088871 3.270952 4.169287 6 7 8 9 10 6 H 0.000000 7 H 2.498930 0.000000 8 O 3.185738 3.982590 0.000000 9 O 3.983293 3.185690 2.286999 0.000000 10 C 3.399842 2.109037 4.122261 3.238172 0.000000 11 H 4.296860 2.434943 4.813310 3.420160 1.088870 12 C 4.015631 3.496642 4.454396 4.033938 1.510773 13 H 4.703412 4.053514 5.529840 5.036771 2.120441 14 H 4.828986 4.183768 4.571821 3.946932 2.146525 15 C 3.496653 4.015667 4.033995 4.454278 2.592725 16 C 3.770210 3.769696 1.422411 1.422411 4.214830 17 H 3.524426 3.523733 2.066923 2.066924 4.510700 18 H 4.827168 4.826731 2.069721 2.069721 5.151607 19 H 4.821633 4.034362 3.293172 2.112986 2.803406 20 H 4.034064 4.821273 2.112980 3.293174 3.974582 21 H 4.053708 4.703830 5.036851 5.529815 3.313485 22 H 4.183644 4.828702 3.946738 4.571208 3.350770 23 H 2.434929 4.296852 3.420694 4.813814 3.931722 11 12 13 14 15 11 H 0.000000 12 C 2.222476 0.000000 13 H 2.560948 1.099850 0.000000 14 H 2.513946 1.098622 1.736353 0.000000 15 C 3.572830 1.560225 2.182589 2.199358 0.000000 16 C 4.619596 4.903953 5.960749 4.932107 4.903946 17 H 4.892847 5.419662 6.415672 5.617729 5.419743 18 H 5.470134 5.737832 6.812707 5.601461 5.737772 19 H 2.945228 2.872746 3.822014 2.281974 3.550176 20 H 4.760982 3.550578 4.578614 3.420708 2.872670 21 H 4.240839 2.182584 2.277888 2.883425 1.099846 22 H 4.241383 2.199369 2.883706 2.326733 1.098624 23 H 5.015769 3.572830 4.240543 4.241676 2.222470 16 17 18 19 20 16 C 0.000000 17 H 1.091480 0.000000 18 H 1.105751 1.814827 0.000000 19 H 3.198319 4.063836 3.611178 0.000000 20 H 3.198311 4.063833 3.611156 2.789809 0.000000 21 H 5.960825 6.415918 6.812675 4.578163 3.821747 22 H 4.931713 5.617465 5.600984 3.419712 2.281664 23 H 4.620221 4.893656 5.470669 4.761002 2.945105 21 22 23 21 H 0.000000 22 H 1.736347 0.000000 23 H 2.560809 2.514061 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8555911 0.9105175 0.8568337 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 633.8567988338 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000311 0.000000 0.000242 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.514183638 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.29D-02 5.33D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.51D-07 1.33D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.42D-10 3.98D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.82D-13 9.45D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.98D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877055 0.000131115 0.000134285 2 6 -0.000877375 -0.000131944 0.000134382 3 6 -0.004859231 -0.000431886 0.002590691 4 6 0.005266243 0.000015906 -0.003588832 5 6 0.005266507 -0.000016429 -0.003589644 6 1 -0.000065155 -0.000007564 0.000011155 7 1 -0.000065110 0.000007492 0.000011131 8 8 0.002666863 -0.000015782 -0.001193523 9 8 0.002666204 0.000016065 -0.001194169 10 6 -0.004858398 0.000431810 0.002591087 11 1 -0.000664953 0.000029747 0.000358992 12 6 -0.002328734 0.000015669 0.000989220 13 1 -0.000177537 0.000019802 -0.000208104 14 1 0.000069945 -0.000037803 0.000191377 15 6 -0.002328240 -0.000015056 0.000989247 16 6 0.001033938 0.000000364 0.001495453 17 1 -0.000181898 0.000000063 0.000160799 18 1 0.000218594 0.000000026 0.000363110 19 1 0.000433888 -0.000001099 -0.000294522 20 1 0.000433849 0.000001016 -0.000294397 21 1 -0.000177354 -0.000019610 -0.000208209 22 1 0.000070072 0.000037816 0.000191565 23 1 -0.000665064 -0.000029719 0.000358906 ------------------------------------------------------------------- Cartesian Forces: Max 0.005266507 RMS 0.001611623 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 = 0.000000031 at pt 70 Maximum DWI gradient std dev = 0.003462809 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 4.24914 # 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 -0.862739 0.730407 1.450058 2 6 0 -0.863002 -0.731023 1.449787 3 6 0 -1.392619 -1.423939 0.430210 4 6 0 0.978169 -0.666095 -1.104453 5 6 0 0.978197 0.666165 -1.104422 6 1 0 -0.346287 -1.250291 2.252831 7 1 0 -0.345771 1.249193 2.253250 8 8 0 1.811475 -1.143595 -0.099381 9 8 0 1.811549 1.143587 -0.099348 10 6 0 -1.392198 1.423878 0.430778 11 1 0 -1.313902 2.509704 0.408799 12 6 0 -2.174279 0.780385 -0.690288 13 1 0 -3.211415 1.140244 -0.623144 14 1 0 -1.815643 1.162920 -1.655744 15 6 0 -2.174289 -0.779782 -0.690761 16 6 0 2.587508 -0.000034 0.237699 17 1 0 2.804650 -0.000058 1.307362 18 1 0 3.516472 -0.000055 -0.362079 19 1 0 0.467147 1.394990 -1.709875 20 1 0 0.467094 -1.394873 -1.709938 21 1 0 -3.211454 -1.139662 -0.624248 22 1 0 -1.815279 -1.161750 -1.656305 23 1 0 -1.314685 -2.509784 0.407844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461430 0.000000 3 C 2.441735 1.341702 0.000000 4 C 3.444515 3.149328 2.924065 0.000000 5 C 3.149371 3.444725 3.513460 1.332260 0.000000 6 H 2.198711 1.086974 2.108770 3.656067 4.086345 7 H 1.086974 2.198713 3.400736 4.085991 3.656060 8 O 3.614424 3.118166 3.259644 1.390171 2.231522 9 O 3.118203 3.614859 4.139965 2.231525 1.390173 10 C 1.341700 2.441726 2.847817 3.513341 2.923994 11 H 2.110371 3.433552 3.934489 4.198717 3.307899 12 C 2.510720 2.929799 2.593367 3.493103 3.181613 13 H 3.159496 3.648798 3.315511 4.587716 4.243728 14 H 3.277362 3.760169 3.349925 3.384466 2.890721 15 C 2.929836 2.510736 1.510802 3.181519 3.492857 16 C 3.729284 3.729547 4.231545 2.198859 2.198862 17 H 3.742149 3.742494 4.518174 3.097820 3.097819 18 H 4.795300 4.795514 5.172459 2.727216 2.727226 19 H 3.492197 4.033942 3.998131 2.208111 1.076537 20 H 4.033713 3.491949 2.835420 1.076535 2.208111 21 H 3.649159 3.159720 2.121522 4.243561 4.587457 22 H 3.759931 3.277219 2.144978 2.890255 3.383690 23 H 3.433556 2.110368 1.088868 3.308083 4.198918 6 7 8 9 10 6 H 0.000000 7 H 2.499484 0.000000 8 O 3.193779 3.989238 0.000000 9 O 3.989944 3.193729 2.287181 0.000000 10 C 3.400733 2.108774 4.139626 3.259386 0.000000 11 H 4.298173 2.434782 4.834545 3.448614 1.088867 12 C 4.015862 3.496804 4.465099 4.045733 1.510802 13 H 4.711141 4.061703 5.542533 5.050202 2.121498 14 H 4.822816 4.177105 4.571462 3.947058 2.144990 15 C 3.496814 4.015896 4.045789 4.464977 2.593382 16 C 3.772407 3.771889 1.422526 1.422526 4.231178 17 H 3.519289 3.518591 2.067123 2.067125 4.517690 18 H 4.829260 4.828818 2.069711 2.069711 5.172161 19 H 4.833449 4.048265 3.293224 2.112917 2.835559 20 H 4.047966 4.833083 2.112912 3.293226 3.998123 21 H 4.061897 4.711556 5.050279 5.542500 3.315797 22 H 4.176976 4.822523 3.946859 4.570840 3.349685 23 H 2.434769 4.298166 3.449149 4.835049 3.934493 11 12 13 14 15 11 H 0.000000 12 C 2.222338 0.000000 13 H 2.557515 1.099844 0.000000 14 H 2.515534 1.098663 1.736363 0.000000 15 C 3.573515 1.560167 2.183277 2.198616 0.000000 16 C 4.642097 4.913739 5.972336 4.932072 4.913731 17 H 4.905995 5.421202 6.420294 5.610671 5.421282 18 H 5.497786 5.753386 6.828828 5.608702 5.753326 19 H 2.983874 2.897314 3.844177 2.295195 3.570071 20 H 4.786096 3.570475 4.597757 3.428722 2.897234 21 H 4.240962 2.183272 2.279906 2.883428 1.099841 22 H 4.242123 2.198627 2.883712 2.324671 1.098664 23 H 5.019488 3.573515 4.240663 4.242418 2.222332 16 17 18 19 20 16 C 0.000000 17 H 1.091481 0.000000 18 H 1.105761 1.814862 0.000000 19 H 3.199229 4.063717 3.614013 0.000000 20 H 3.199222 4.063714 3.613993 2.789863 0.000000 21 H 5.972409 6.420539 6.828794 4.597299 3.843901 22 H 4.931670 5.610401 5.608220 3.427720 2.294875 23 H 4.642726 4.906809 5.498327 4.786117 2.983750 21 22 23 21 H 0.000000 22 H 1.736357 0.000000 23 H 2.557377 2.515651 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8509106 0.9034772 0.8512697 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.7260749374 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000320 0.000000 0.000264 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.515220636 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-02 5.28D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.57D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.55D-07 1.32D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.45D-10 3.99D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.75D-13 9.68D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.92D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000957077 0.000106515 0.000172582 2 6 -0.000957443 -0.000107264 0.000172734 3 6 -0.004366801 -0.000330030 0.002293441 4 6 0.004837627 0.000011129 -0.003234584 5 6 0.004837853 -0.000011608 -0.003235282 6 1 -0.000073252 -0.000005877 0.000014740 7 1 -0.000073198 0.000005804 0.000014713 8 8 0.002633841 -0.000038988 -0.001242654 9 8 0.002633243 0.000039262 -0.001243365 10 6 -0.004365935 0.000329938 0.002293725 11 1 -0.000588509 0.000018597 0.000315753 12 6 -0.002263108 0.000013969 0.000963758 13 1 -0.000170866 0.000018772 -0.000166582 14 1 0.000038081 -0.000034031 0.000176806 15 6 -0.002262583 -0.000013396 0.000963661 16 6 0.000968944 0.000000371 0.001456771 17 1 -0.000193157 0.000000060 0.000151122 18 1 0.000210410 0.000000019 0.000370570 19 1 0.000416525 -0.000001844 -0.000281980 20 1 0.000416485 0.000001748 -0.000281872 21 1 -0.000170691 -0.000018620 -0.000166718 22 1 0.000038237 0.000034060 0.000176971 23 1 -0.000588626 -0.000018586 0.000315688 ------------------------------------------------------------------- Cartesian Forces: Max 0.004837853 RMS 0.001486558 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 = 0.000000041 at pt 69 Maximum DWI gradient std dev = 0.003500855 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 4.51471 # 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 -0.865939 0.730686 1.450741 2 6 0 -0.866203 -0.731305 1.450470 3 6 0 -1.406143 -1.424865 0.437203 4 6 0 0.993270 -0.665987 -1.114527 5 6 0 0.993298 0.666056 -1.114499 6 1 0 -0.349269 -1.250528 2.253423 7 1 0 -0.348750 1.249428 2.253841 8 8 0 1.817861 -1.143743 -0.102434 9 8 0 1.817934 1.143736 -0.102403 10 6 0 -1.405720 1.424804 0.437773 11 1 0 -1.335275 2.511241 0.420190 12 6 0 -2.181482 0.780360 -0.687155 13 1 0 -3.218776 1.141250 -0.628763 14 1 0 -1.814478 1.161919 -1.649898 15 6 0 -2.181490 -0.779754 -0.687628 16 6 0 2.590528 -0.000033 0.242372 17 1 0 2.797232 -0.000055 1.314117 18 1 0 3.525336 -0.000054 -0.348261 19 1 0 0.482734 1.394981 -1.720475 20 1 0 0.482680 -1.394867 -1.720534 21 1 0 -3.218810 -1.140664 -0.629872 22 1 0 -1.814107 -1.160748 -1.650453 23 1 0 -1.336063 -2.511320 0.419232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461991 0.000000 3 C 2.442434 1.341369 0.000000 4 C 3.462363 3.168773 2.956510 0.000000 5 C 3.168816 3.462576 3.540770 1.332043 0.000000 6 H 2.199194 1.086989 2.108561 3.672491 4.101058 7 H 1.086989 2.199196 3.401484 4.100699 3.672483 8 O 3.623344 3.128230 3.280921 1.390157 2.231491 9 O 3.128265 3.623781 4.157350 2.231494 1.390159 10 C 1.341368 2.442425 2.849669 3.540649 2.956439 11 H 2.110139 3.434474 3.936781 4.227559 3.343985 12 C 2.510721 2.929937 2.593906 3.514772 3.205452 13 H 3.166819 3.655718 3.317660 4.609057 4.266535 14 H 3.271032 3.754438 3.348758 3.392832 2.901058 15 C 2.929971 2.510736 1.510820 3.205353 3.514522 16 C 3.733802 3.734067 4.247528 2.199069 2.199072 17 H 3.737843 3.738192 4.524094 3.097751 3.097751 18 H 4.801426 4.801644 5.192931 2.728001 2.728011 19 H 3.509532 4.049150 4.021811 2.208033 1.076668 20 H 4.048918 3.509283 2.867818 1.076667 2.208033 21 H 3.656077 3.167042 2.122541 4.266359 4.608790 22 H 3.754191 3.270882 2.143479 2.900581 3.392046 23 H 3.434477 2.110137 1.088861 3.344169 4.227762 6 7 8 9 10 6 H 0.000000 7 H 2.499955 0.000000 8 O 3.202799 3.996687 0.000000 9 O 3.997397 3.202745 2.287479 0.000000 10 C 3.401481 2.108564 4.157010 3.280661 0.000000 11 H 4.299285 2.434682 4.855339 3.476478 1.088861 12 C 4.016031 3.496911 4.476474 4.058240 1.510820 13 H 4.718227 4.069171 5.555712 5.064140 2.122516 14 H 4.816913 4.170754 4.572156 3.948352 2.143492 15 C 3.496919 4.016062 4.058295 4.476349 2.593920 16 C 3.774979 3.774456 1.422666 1.422666 4.247157 17 H 3.513751 3.513046 2.067319 2.067320 4.523606 18 H 4.831667 4.831220 2.069765 2.069764 5.192628 19 H 4.845906 4.062971 3.293287 2.112828 2.867958 20 H 4.062672 4.845536 2.112823 3.293289 4.021801 21 H 4.069364 4.718641 5.064213 5.555672 3.317948 22 H 4.170619 4.816609 3.948144 4.571523 3.348513 23 H 2.434670 4.299279 3.477016 4.855846 3.936784 11 12 13 14 15 11 H 0.000000 12 C 2.222213 0.000000 13 H 2.554360 1.099832 0.000000 14 H 2.517055 1.098706 1.736433 0.000000 15 C 3.574072 1.560114 2.183961 2.197898 0.000000 16 C 4.663695 4.923933 5.984097 4.933041 4.923924 17 H 4.917655 5.422337 6.424151 5.603877 5.422416 18 H 5.524732 5.769894 6.845752 5.617656 5.769833 19 H 3.022192 2.922937 3.867479 2.310082 3.590869 20 H 4.810960 3.591273 4.617860 3.437889 2.922852 21 H 4.241078 2.183955 2.281914 2.883486 1.099828 22 H 4.242681 2.197910 2.883772 2.322667 1.098708 23 H 5.022561 3.574071 4.240775 4.242979 2.222208 16 17 18 19 20 16 C 0.000000 17 H 1.091497 0.000000 18 H 1.105764 1.814838 0.000000 19 H 3.200254 4.063469 3.617530 0.000000 20 H 3.200247 4.063466 3.617512 2.789848 0.000000 21 H 5.984167 6.424394 6.845714 4.617395 3.867194 22 H 4.932631 5.603600 5.617167 3.436878 2.309751 23 H 4.664329 4.918475 5.525279 4.810983 3.022068 21 22 23 21 H 0.000000 22 H 1.736427 0.000000 23 H 2.554223 2.517175 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463904 0.8963508 0.8456132 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 631.5886989102 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.97D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000329 0.000000 0.000286 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.516174157 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-01 1.67D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.24D-02 5.23D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 2.57D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.58D-07 1.31D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.46D-10 3.95D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.68D-13 9.68D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.84D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001021312 0.000086410 0.000209360 2 6 -0.001021762 -0.000087129 0.000209519 3 6 -0.003908191 -0.000250980 0.002021588 4 6 0.004437810 0.000007741 -0.002915022 5 6 0.004437953 -0.000008258 -0.002915689 6 1 -0.000079238 -0.000004401 0.000017723 7 1 -0.000079172 0.000004337 0.000017690 8 8 0.002576486 -0.000056478 -0.001264176 9 8 0.002576004 0.000056803 -0.001264869 10 6 -0.003907299 0.000250893 0.002021756 11 1 -0.000516286 0.000010830 0.000275061 12 6 -0.002181751 0.000012747 0.000932702 13 1 -0.000164311 0.000017373 -0.000129217 14 1 0.000009944 -0.000030131 0.000161617 15 6 -0.002181142 -0.000012247 0.000932494 16 6 0.000902496 0.000000332 0.001403041 17 1 -0.000199918 0.000000064 0.000138717 18 1 0.000198463 0.000000025 0.000372252 19 1 0.000395833 -0.000002356 -0.000266028 20 1 0.000395808 0.000002289 -0.000265916 21 1 -0.000164135 -0.000017250 -0.000129390 22 1 0.000010127 0.000030189 0.000161769 23 1 -0.000516410 -0.000010802 0.000275017 ------------------------------------------------------------------- Cartesian Forces: Max 0.004437953 RMS 0.001369811 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 = 0.000000054 at pt 68 Maximum DWI gradient std dev = 0.003590921 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 4.78029 # 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 -0.869625 0.730930 1.451604 2 6 0 -0.869891 -0.731551 1.451334 3 6 0 -1.419300 -1.425631 0.443900 4 6 0 1.008345 -0.665894 -1.124416 5 6 0 1.008374 0.665961 -1.124389 6 1 0 -0.352729 -1.250724 2.254194 7 1 0 -0.352207 1.249622 2.254610 8 8 0 1.824628 -1.143944 -0.105786 9 8 0 1.824699 1.143938 -0.105757 10 6 0 -1.418874 1.425569 0.444470 11 1 0 -1.355630 2.512499 0.430954 12 6 0 -2.189024 0.780338 -0.683866 13 1 0 -3.226368 1.142231 -0.633418 14 1 0 -1.814330 1.160961 -1.644067 15 6 0 -2.189030 -0.779731 -0.684341 16 6 0 2.593572 -0.000032 0.247243 17 1 0 2.789000 -0.000053 1.321132 18 1 0 3.534627 -0.000054 -0.333376 19 1 0 0.498782 1.394950 -1.731334 20 1 0 0.498726 -1.394839 -1.731389 21 1 0 -3.226395 -1.141640 -0.634536 22 1 0 -1.813950 -1.159786 -1.644618 23 1 0 -1.356424 -2.512578 0.429994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462481 0.000000 3 C 2.443024 1.341089 0.000000 4 C 3.480484 3.188506 2.988357 0.000000 5 C 3.188549 3.480700 3.567617 1.331855 0.000000 6 H 2.199611 1.087006 2.108396 3.689113 4.115958 7 H 1.087006 2.199612 3.402108 4.115595 3.689103 8 O 3.633128 3.139287 3.302207 1.390128 2.231497 9 O 3.139320 3.633567 4.174727 2.231500 1.390130 10 C 1.341088 2.443016 2.851200 3.567494 2.988286 11 H 2.109956 3.435255 3.938666 4.255554 3.378951 12 C 2.510675 2.930017 2.594346 3.536785 3.229628 13 H 3.173440 3.661999 3.319642 4.630680 4.289630 14 H 3.265053 3.749010 3.347554 3.402196 2.912516 15 C 2.930049 2.510688 1.510827 3.229525 3.536532 16 C 3.738786 3.739054 4.263115 2.199491 2.199494 17 H 3.733216 3.733568 4.528974 3.097544 3.097544 18 H 4.808111 4.808332 5.213236 2.729686 2.729694 19 H 3.527684 4.065052 4.045536 2.207960 1.076797 20 H 4.064815 3.527434 2.900286 1.076796 2.207960 21 H 3.662358 3.173663 2.123503 4.289446 4.630405 22 H 3.748753 3.264897 2.142039 2.912025 3.401397 23 H 3.435259 2.109954 1.088853 3.379136 4.255759 6 7 8 9 10 6 H 0.000000 7 H 2.500346 0.000000 8 O 3.212754 4.004902 0.000000 9 O 4.005617 3.212697 2.287883 0.000000 10 C 3.402104 2.108398 4.174384 3.301944 0.000000 11 H 4.300216 2.434633 4.875624 3.503643 1.088852 12 C 4.016142 3.496966 4.488479 4.071412 1.510827 13 H 4.724653 4.075910 5.569341 5.078554 2.123478 14 H 4.811335 4.164775 4.573938 3.950851 2.142053 15 C 3.496974 4.016170 4.071465 4.488350 2.594360 16 C 3.777932 3.777402 1.422828 1.422829 4.262740 17 H 3.507883 3.507171 2.067510 2.067511 4.528481 18 H 4.834380 4.833926 2.069875 2.069874 5.212928 19 H 4.858920 4.078365 3.293366 2.112716 2.900425 20 H 4.078065 4.858544 2.112711 3.293368 4.045523 21 H 4.076104 4.725067 5.078623 5.569294 3.319933 22 H 4.164634 4.811021 3.950633 4.573293 3.347303 23 H 2.434622 4.300212 3.504184 4.876134 3.938669 11 12 13 14 15 11 H 0.000000 12 C 2.222105 0.000000 13 H 2.551506 1.099815 0.000000 14 H 2.518486 1.098752 1.736553 0.000000 15 C 3.574523 1.560069 2.184629 2.197217 0.000000 16 C 4.684309 4.934488 5.996001 4.935034 4.934476 17 H 4.927808 5.423076 6.427265 5.597411 5.423154 18 H 5.550832 5.787231 6.863373 5.628251 5.787169 19 H 3.059943 2.949447 3.891790 2.326554 3.612446 20 H 4.835458 3.612853 4.638814 3.448184 2.949356 21 H 4.241198 2.184622 2.283872 2.883584 1.099812 22 H 4.243081 2.197228 2.883875 2.320748 1.098754 23 H 5.025077 3.574521 4.240892 4.243382 2.222101 16 17 18 19 20 16 C 0.000000 17 H 1.091526 0.000000 18 H 1.105759 1.814761 0.000000 19 H 3.201389 4.063088 3.621696 0.000000 20 H 3.201382 4.063086 3.621679 2.789789 0.000000 21 H 5.996067 6.427507 6.863333 4.638340 3.891494 22 H 4.934614 5.597125 5.627753 3.447162 2.326209 23 H 4.684949 4.928636 5.551386 4.835484 3.059820 21 22 23 21 H 0.000000 22 H 1.736548 0.000000 23 H 2.551369 2.518608 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8420077 0.8891576 0.8398782 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 630.4461354292 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000339 0.000000 0.000307 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517049918 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-01 1.67D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.22D-02 5.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.60D-07 1.30D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.45D-10 3.88D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-13 9.37D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.79D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001068484 0.000069857 0.000243330 2 6 -0.001069000 -0.000070512 0.000243542 3 6 -0.003487125 -0.000190322 0.001775908 4 6 0.004068004 0.000005278 -0.002628118 5 6 0.004068124 -0.000005754 -0.002628705 6 1 -0.000083442 -0.000003179 0.000020243 7 1 -0.000083361 0.000003114 0.000020203 8 8 0.002498388 -0.000068322 -0.001261286 9 8 0.002497960 0.000068633 -0.001262021 10 6 -0.003486186 0.000190227 0.001775993 11 1 -0.000449653 0.000005716 0.000237644 12 6 -0.002088211 0.000011578 0.000896676 13 1 -0.000157717 0.000015728 -0.000096380 14 1 -0.000014093 -0.000026255 0.000146328 15 6 -0.002087509 -0.000011113 0.000896323 16 6 0.000836234 0.000000334 0.001336341 17 1 -0.000202475 0.000000060 0.000124191 18 1 0.000183556 0.000000019 0.000368626 19 1 0.000373104 -0.000002741 -0.000248211 20 1 0.000373077 0.000002663 -0.000248112 21 1 -0.000157538 -0.000015644 -0.000096594 22 1 -0.000013867 0.000026334 0.000146462 23 1 -0.000449785 -0.000005700 0.000237617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004068124 RMS 0.001261361 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 = 0.000000068 at pt 68 Maximum DWI gradient std dev = 0.003776427 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 5.04586 # 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 -0.873794 0.731143 1.452659 2 6 0 -0.874062 -0.731767 1.452390 3 6 0 -1.432075 -1.426264 0.450301 4 6 0 1.023399 -0.665814 -1.134133 5 6 0 1.023427 0.665879 -1.134109 6 1 0 -0.356653 -1.250883 2.255153 7 1 0 -0.356127 1.249778 2.255567 8 8 0 1.831741 -1.144192 -0.109404 9 8 0 1.831812 1.144186 -0.109377 10 6 0 -1.431644 1.426202 0.450871 11 1 0 -1.374908 2.513520 0.441057 12 6 0 -2.196872 0.780322 -0.680436 13 1 0 -3.234183 1.143169 -0.637107 14 1 0 -1.815202 1.160056 -1.638292 15 6 0 -2.196875 -0.779713 -0.680912 16 6 0 2.596625 -0.000031 0.252268 17 1 0 2.780041 -0.000050 1.328317 18 1 0 3.544241 -0.000053 -0.317558 19 1 0 0.515193 1.394907 -1.742365 20 1 0 0.515137 -1.394799 -1.742414 21 1 0 -3.234204 -1.142576 -0.638236 22 1 0 -1.814809 -1.158877 -1.638839 23 1 0 -1.375708 -2.513599 0.440096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462910 0.000000 3 C 2.443524 1.340853 0.000000 4 C 3.498903 3.208553 3.019613 0.000000 5 C 3.208595 3.499123 3.594010 1.331693 0.000000 6 H 2.199968 1.087024 2.108265 3.705955 4.131064 7 H 1.087024 2.199970 3.402624 4.130696 3.705943 8 O 3.643740 3.151296 3.323451 1.390084 2.231535 9 O 3.151327 3.644183 4.192065 2.231537 1.390086 10 C 1.340852 2.443516 2.852467 3.593884 3.019541 11 H 2.109815 3.435917 3.940210 4.282670 3.412761 12 C 2.510587 2.930049 2.594707 3.559114 3.254112 13 H 3.179359 3.667636 3.321452 4.652576 4.313012 14 H 3.259478 3.743936 3.346350 3.412569 2.925103 15 C 2.930077 2.510599 1.510824 3.254004 3.558858 16 C 3.744244 3.744516 4.278292 2.200095 2.200097 17 H 3.728353 3.728709 4.532871 3.097207 3.097207 18 H 4.815324 4.815550 5.233297 2.732156 2.732164 19 H 3.546554 4.081572 4.069231 2.207892 1.076921 20 H 4.081330 3.546302 2.932682 1.076919 2.207893 21 H 3.667997 3.179583 2.124396 4.312817 4.652292 22 H 3.743667 3.259314 2.140674 2.924596 3.411755 23 H 3.435921 2.109813 1.088842 3.412948 4.282879 6 7 8 9 10 6 H 0.000000 7 H 2.500661 0.000000 8 O 3.223597 4.013843 0.000000 9 O 4.014565 3.223535 2.288378 0.000000 10 C 3.402620 2.108267 4.191720 3.323184 0.000000 11 H 4.300990 2.434626 4.895351 3.530028 1.088841 12 C 4.016202 3.496976 4.501062 4.085193 1.510824 13 H 4.730416 4.081928 5.583376 5.093408 2.124370 14 H 4.806132 4.159217 4.576817 3.954560 2.140690 15 C 3.496983 4.016228 4.085243 4.500928 2.594720 16 C 3.781273 3.780736 1.423010 1.423010 4.277912 17 H 3.501779 3.501058 2.067697 2.067698 4.532372 18 H 4.837394 4.836932 2.070033 2.070033 5.232984 19 H 4.872419 4.094352 3.293461 2.112580 2.932821 20 H 4.094053 4.872036 2.112576 3.293462 4.069214 21 H 4.082123 4.730833 5.093473 5.583322 3.321746 22 H 4.159069 4.805805 3.954329 4.576156 3.346093 23 H 2.434616 4.300986 3.530574 4.895864 3.940212 11 12 13 14 15 11 H 0.000000 12 C 2.222014 0.000000 13 H 2.548962 1.099796 0.000000 14 H 2.519805 1.098799 1.736711 0.000000 15 C 3.574888 1.560035 2.185270 2.196578 0.000000 16 C 4.703897 4.945351 6.008013 4.938040 4.945338 17 H 4.936482 5.423443 6.429676 5.591321 5.423519 18 H 5.575981 5.805260 6.881577 5.640374 5.805196 19 H 3.096951 2.976694 3.916988 2.344510 3.634689 20 H 4.859504 3.635099 4.660514 3.459567 2.976596 21 H 4.241332 2.185263 2.285746 2.883711 1.099792 22 H 4.243345 2.196588 2.884009 2.318933 1.098801 23 H 5.027119 3.574887 4.241020 4.243653 2.222011 16 17 18 19 20 16 C 0.000000 17 H 1.091568 0.000000 18 H 1.105748 1.814636 0.000000 19 H 3.202619 4.062576 3.626447 0.000000 20 H 3.202613 4.062574 3.626431 2.789706 0.000000 21 H 6.008075 6.429917 6.881533 4.660032 3.916680 22 H 4.937607 5.591023 5.639865 3.458532 2.344150 23 H 4.704543 4.937318 5.576544 4.859532 3.096830 21 22 23 21 H 0.000000 22 H 1.736707 0.000000 23 H 2.548825 2.519931 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8377422 0.8819170 0.8340800 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 629.3000983318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000349 0.000000 0.000325 Rot= 1.000000 0.000000 0.000101 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517853759 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-02 5.14D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.60D-07 1.28D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.42D-10 3.77D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.54D-13 8.72D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.74D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098566 0.000056231 0.000273476 2 6 -0.001099169 -0.000056845 0.000273720 3 6 -0.003105222 -0.000144221 0.001556608 4 6 0.003728141 0.000003646 -0.002371485 5 6 0.003728227 -0.000004119 -0.002372033 6 1 -0.000086105 -0.000002208 0.000022338 7 1 -0.000086007 0.000002146 0.000022290 8 8 0.002403438 -0.000075060 -0.001237915 9 8 0.002403078 0.000075380 -0.001238657 10 6 -0.003104232 0.000144126 0.001556607 11 1 -0.000389588 0.000002614 0.000204006 12 6 -0.001986175 0.000010365 0.000856466 13 1 -0.000151007 0.000013989 -0.000068317 14 1 -0.000033809 -0.000022551 0.000131451 15 6 -0.001985339 -0.000009943 0.000855955 16 6 0.000771693 0.000000317 0.001259527 17 1 -0.000201282 0.000000060 0.000108325 18 1 0.000166635 0.000000020 0.000360292 19 1 0.000349695 -0.000003048 -0.000229867 20 1 0.000349673 0.000002976 -0.000229772 21 1 -0.000150817 -0.000013940 -0.000068582 22 1 -0.000033533 0.000022661 0.000131574 23 1 -0.000389731 -0.000002596 0.000203994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728227 RMS 0.001161001 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 = 0.000000077 at pt 68 Maximum DWI gradient std dev = 0.004088177 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 5.31145 # 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 -0.878435 0.731331 1.453916 2 6 0 -0.878705 -0.731957 1.453648 3 6 0 -1.444461 -1.426789 0.456411 4 6 0 1.038432 -0.665743 -1.143695 5 6 0 1.038461 0.665806 -1.143674 6 1 0 -0.361026 -1.251009 2.256304 7 1 0 -0.360495 1.249900 2.256715 8 8 0 1.839164 -1.144477 -0.113249 9 8 0 1.839234 1.144472 -0.113224 10 6 0 -1.444027 1.426726 0.456980 11 1 0 -1.393090 2.514345 0.450491 12 6 0 -2.204991 0.780310 -0.676880 13 1 0 -3.242210 1.144054 -0.639856 14 1 0 -1.817065 1.159210 -1.632606 15 6 0 -2.204989 -0.779700 -0.677359 16 6 0 2.599676 -0.000029 0.257401 17 1 0 2.770452 -0.000047 1.335581 18 1 0 3.554074 -0.000052 -0.300954 19 1 0 0.531901 1.394856 -1.753505 20 1 0 0.531844 -1.394752 -1.753550 21 1 0 -3.242222 -1.143460 -0.641001 22 1 0 -1.816656 -1.158026 -1.633149 23 1 0 -1.393898 -2.514423 0.449529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463288 0.000000 3 C 2.443948 1.340654 0.000000 4 C 3.517638 3.228931 3.050294 0.000000 5 C 3.228971 3.517862 3.619963 1.331550 0.000000 6 H 2.200275 1.087043 2.108162 3.723038 4.146395 7 H 1.087043 2.200277 3.403050 4.146020 3.723022 8 O 3.655134 3.164199 3.344609 1.390028 2.231597 9 O 3.164228 3.655580 4.209337 2.231599 1.390030 10 C 1.340653 2.443941 2.853515 3.619834 3.050220 11 H 2.109709 3.436479 3.941473 4.308908 3.445417 12 C 2.510467 2.930040 2.595003 3.581728 3.278870 13 H 3.184596 3.672646 3.323091 4.674732 4.336669 14 H 3.254340 3.739251 3.345178 3.423938 2.938798 15 C 2.930067 2.510478 1.510814 3.278756 3.581467 16 C 3.750172 3.750448 4.293052 2.200848 2.200850 17 H 3.723344 3.723705 4.535860 3.096749 3.096749 18 H 4.823030 4.823261 5.253050 2.735290 2.735297 19 H 3.566071 4.098656 4.092850 2.207830 1.077039 20 H 4.098409 3.565820 2.964918 1.077037 2.207830 21 H 3.673010 3.184823 2.125213 4.336463 4.674438 22 H 3.738970 3.254167 2.139397 2.938271 3.423105 23 H 3.436483 2.109707 1.088830 3.445607 4.309121 6 7 8 9 10 6 H 0.000000 7 H 2.500909 0.000000 8 O 3.235269 4.023465 0.000000 9 O 4.024194 3.235202 2.288949 0.000000 10 C 3.403046 2.108164 4.208989 3.344339 0.000000 11 H 4.301628 2.434650 4.914493 3.555593 1.088830 12 C 4.016221 3.496951 4.514164 4.099521 1.510814 13 H 4.735534 4.087250 5.597772 5.108660 2.125186 14 H 4.801336 4.154111 4.580768 3.959452 2.139414 15 C 3.496957 4.016245 4.099568 4.514025 2.595015 16 C 3.785012 3.784467 1.423207 1.423208 4.292668 17 H 3.495538 3.494808 2.067879 2.067880 4.535356 18 H 4.840709 4.840237 2.070231 2.070231 5.252730 19 H 4.886358 4.110870 3.293568 2.112423 2.965055 20 H 4.110573 4.885968 2.112419 3.293569 4.092829 21 H 4.087448 4.735956 5.108719 5.597711 3.323391 22 H 4.153956 4.800995 3.959205 4.580087 3.344912 23 H 2.434641 4.301625 3.556145 4.915012 3.941475 11 12 13 14 15 11 H 0.000000 12 C 2.221941 0.000000 13 H 2.546723 1.099774 0.000000 14 H 2.520999 1.098846 1.736900 0.000000 15 C 3.575186 1.560010 2.185877 2.195986 0.000000 16 C 4.722451 4.956474 6.020102 4.942020 4.956458 17 H 4.943747 5.423466 6.431440 5.585635 5.423541 18 H 5.600115 5.823840 6.900239 5.653876 5.823774 19 H 3.133120 3.004557 3.942972 2.363850 3.657506 20 H 4.883053 3.657920 4.682876 3.471991 3.004452 21 H 4.241483 2.185870 2.287514 2.883859 1.099770 22 H 4.243497 2.195996 2.884164 2.317236 1.098848 23 H 5.028768 3.575183 4.241163 4.243812 2.221938 16 17 18 19 20 16 C 0.000000 17 H 1.091620 0.000000 18 H 1.105728 1.814472 0.000000 19 H 3.203927 4.061935 3.631694 0.000000 20 H 3.203921 4.061933 3.631680 2.789609 0.000000 21 H 6.020160 6.431680 6.900192 4.682384 3.942650 22 H 4.941571 5.585323 5.653352 3.470939 2.363470 23 H 4.723105 4.944591 5.600689 4.883086 3.133002 21 22 23 21 H 0.000000 22 H 1.736896 0.000000 23 H 2.546585 2.521128 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8335755 0.8746477 0.8282340 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 628.1523301382 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000360 0.000000 0.000341 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.518591409 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 1.25D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.39D-10 3.65D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.48D-13 7.82D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.69D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001112538 0.000045080 0.000299001 2 6 -0.001113229 -0.000045649 0.000299287 3 6 -0.002761834 -0.000109441 0.001362704 4 6 0.003416685 0.000002795 -0.002142186 5 6 0.003416758 -0.000003250 -0.002142695 6 1 -0.000087431 -0.000001483 0.000024062 7 1 -0.000087314 0.000001422 0.000024003 8 8 0.002295549 -0.000077481 -0.001198234 9 8 0.002295238 0.000077795 -0.001198994 10 6 -0.002760785 0.000109345 0.001362629 11 1 -0.000336460 0.000000921 0.000174341 12 6 -0.001878798 0.000009221 0.000813027 13 1 -0.000144111 0.000012284 -0.000044984 14 1 -0.000049327 -0.000019153 0.000117395 15 6 -0.001877792 -0.000008833 0.000812335 16 6 0.000709842 0.000000310 0.001175675 17 1 -0.000196924 0.000000058 0.000091891 18 1 0.000148619 0.000000018 0.000348028 19 1 0.000326688 -0.000003317 -0.000211958 20 1 0.000326669 0.000003243 -0.000211870 21 1 -0.000143902 -0.000012272 -0.000045308 22 1 -0.000048991 0.000019294 0.000117506 23 1 -0.000336616 -0.000000906 0.000174345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416758 RMS 0.001068238 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 = 0.000000081 at pt 68 Maximum DWI gradient std dev = 0.004530256 at pt 72 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 5.57703 # 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 -0.883527 0.731496 1.455381 2 6 0 -0.883801 -0.732125 1.455114 3 6 0 -1.456463 -1.427225 0.462240 4 6 0 1.053449 -0.665680 -1.153116 5 6 0 1.053479 0.665741 -1.153097 6 1 0 -0.365831 -1.251107 2.257654 7 1 0 -0.365292 1.249995 2.258062 8 8 0 1.846859 -1.144791 -0.117285 9 8 0 1.846927 1.144788 -0.117263 10 6 0 -1.456024 1.427162 0.462809 11 1 0 -1.410197 2.515009 0.459267 12 6 0 -2.213346 0.780304 -0.673216 13 1 0 -3.250431 1.144879 -0.641711 14 1 0 -1.819869 1.158427 -1.627032 15 6 0 -2.213339 -0.779691 -0.673698 16 6 0 2.602717 -0.000028 0.262597 17 1 0 2.760335 -0.000044 1.342839 18 1 0 3.564029 -0.000051 -0.283714 19 1 0 0.548866 1.394802 -1.764723 20 1 0 0.548808 -1.394701 -1.764764 21 1 0 -3.250434 -1.144287 -0.642876 22 1 0 -1.819440 -1.157235 -1.627571 23 1 0 -1.411014 -2.515087 0.458305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463621 0.000000 3 C 2.444312 1.340487 0.000000 4 C 3.536698 3.249649 3.080420 0.000000 5 C 3.249687 3.536926 3.645495 1.331422 0.000000 6 H 2.200538 1.087063 2.108082 3.740379 4.161967 7 H 1.087063 2.200540 3.403401 4.161584 3.740357 8 O 3.667252 3.177929 3.365643 1.389961 2.231678 9 O 3.177955 3.667703 4.226519 2.231679 1.389963 10 C 1.340486 2.444305 2.854387 3.645361 3.080344 11 H 2.109631 3.436958 3.942507 4.334295 3.476953 12 C 2.510324 2.930003 2.595248 3.604597 3.303869 13 H 3.189188 3.677059 3.324568 4.697132 4.360589 14 H 3.249658 3.734975 3.344058 3.436266 2.953555 15 C 2.930028 2.510334 1.510800 3.303747 3.604330 16 C 3.756562 3.756843 4.307400 2.201719 2.201721 17 H 3.718272 3.718639 4.538027 3.096179 3.096179 18 H 4.831187 4.831423 5.272440 2.738966 2.738972 19 H 3.586195 4.116273 4.116375 2.207771 1.077149 20 H 4.116021 3.585943 2.996951 1.077148 2.207771 21 H 3.677430 3.189419 2.125950 4.360369 4.696828 22 H 3.734680 3.249475 2.138214 2.953003 3.435408 23 H 3.436962 2.109630 1.088818 3.477149 4.334514 6 7 8 9 10 6 H 0.000000 7 H 2.501102 0.000000 8 O 3.247712 4.033719 0.000000 9 O 4.034457 3.247638 2.289579 0.000000 10 C 3.403397 2.108084 4.226167 3.365368 0.000000 11 H 4.302154 2.434697 4.933048 3.580328 1.088818 12 C 4.016210 3.496899 4.527727 4.114334 1.510800 13 H 4.740041 4.091914 5.612484 5.124267 2.125923 14 H 4.796965 4.149474 4.585744 3.965474 2.138233 15 C 3.496905 4.016232 4.114377 4.527582 2.595260 16 C 3.789159 3.788604 1.423417 1.423417 4.307010 17 H 3.489263 3.488521 2.068054 2.068055 4.537516 18 H 4.844326 4.843843 2.070460 2.070460 5.272112 19 H 4.900717 4.127888 3.293686 2.112249 2.997087 20 H 4.127594 4.900319 2.112245 3.293687 4.116351 21 H 4.092117 4.740471 5.124318 5.612416 3.324875 22 H 4.149309 4.796608 3.965207 4.585039 3.343781 23 H 2.434689 4.302151 3.580887 4.933573 3.942509 11 12 13 14 15 11 H 0.000000 12 C 2.221884 0.000000 13 H 2.544773 1.099752 0.000000 14 H 2.522060 1.098893 1.737109 0.000000 15 C 3.575429 1.559995 2.186448 2.195442 0.000000 16 C 4.739997 4.967809 6.032241 4.946917 4.967788 17 H 4.949700 5.423183 6.432620 5.580364 5.423256 18 H 5.623208 5.842835 6.919242 5.668593 5.842766 19 H 3.168426 3.032954 3.969670 2.384479 3.680833 20 H 4.906103 3.681252 4.705841 3.485408 3.032840 21 H 4.241655 2.186440 2.289166 2.884020 1.099748 22 H 4.243554 2.195452 2.884335 2.315663 1.098895 23 H 5.030097 3.575427 4.241326 4.243878 2.221881 16 17 18 19 20 16 C 0.000000 17 H 1.091681 0.000000 18 H 1.105702 1.814276 0.000000 19 H 3.205290 4.061174 3.637336 0.000000 20 H 3.205284 4.061172 3.637323 2.789503 0.000000 21 H 6.032295 6.432861 6.919189 4.705336 3.969329 22 H 4.946447 5.580033 5.668048 3.484332 2.384074 23 H 4.740661 4.950555 5.623794 4.906141 3.168312 21 22 23 21 H 0.000000 22 H 1.737106 0.000000 23 H 2.544633 2.522193 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8294916 0.8673666 0.8223551 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 627.0044652093 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000369 0.000000 0.000353 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.519268238 A.U. after 9 cycles NFock= 9 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-02 5.07D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.60D-07 1.23D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.35D-10 3.51D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-13 7.43D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.66D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001111872 0.000035949 0.000319298 2 6 -0.001112661 -0.000036481 0.000319628 3 6 -0.002454913 -0.000083315 0.001192449 4 6 0.003131372 0.000002319 -0.001937101 5 6 0.003131431 -0.000002766 -0.001937585 6 1 -0.000087619 -0.000000966 0.000025449 7 1 -0.000087480 0.000000907 0.000025379 8 8 0.002178316 -0.000076525 -0.001146343 9 8 0.002178050 0.000076839 -0.001147113 10 6 -0.002453798 0.000083219 0.001192304 11 1 -0.000290071 0.000000131 0.000148539 12 6 -0.001768445 0.000008180 0.000767412 13 1 -0.000137001 0.000010699 -0.000026027 14 1 -0.000061024 -0.000016096 0.000104357 15 6 -0.001767224 -0.000007827 0.000766519 16 6 0.000651160 0.000000300 0.001087790 17 1 -0.000190045 0.000000058 0.000075543 18 1 0.000130293 0.000000018 0.000332683 19 1 0.000304586 -0.000003544 -0.000194929 20 1 0.000304572 0.000003471 -0.000194847 21 1 -0.000136767 -0.000010725 -0.000026420 22 1 -0.000060619 0.000016271 0.000104458 23 1 -0.000290242 -0.000000116 0.000148559 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131431 RMS 0.000982441 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 = 0.000000080 at pt 68 Maximum DWI gradient std dev = 0.005082118 at pt 72 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 5.84262 # 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 -0.889046 0.731642 1.457054 2 6 0 -0.889324 -0.732273 1.456790 3 6 0 -1.468091 -1.427589 0.467803 4 6 0 1.068453 -0.665623 -1.162409 5 6 0 1.068483 0.665682 -1.162392 6 1 0 -0.371049 -1.251183 2.259208 7 1 0 -0.370502 1.250067 2.259611 8 8 0 1.854786 -1.145128 -0.121477 9 8 0 1.854853 1.145125 -0.121458 10 6 0 -1.467645 1.427526 0.468372 11 1 0 -1.426273 2.515545 0.467412 12 6 0 -2.221904 0.780301 -0.669460 13 1 0 -3.258831 1.145644 -0.642731 14 1 0 -1.823554 1.157709 -1.621587 15 6 0 -2.221890 -0.779687 -0.669946 16 6 0 2.605740 -0.000027 0.267812 17 1 0 2.749788 -0.000041 1.350015 18 1 0 3.574020 -0.000050 -0.265982 19 1 0 0.566063 1.394745 -1.775999 20 1 0 0.566004 -1.394649 -1.776035 21 1 0 -3.258821 -1.145055 -0.643922 22 1 0 -1.823097 -1.156505 -1.622124 23 1 0 -1.427101 -2.515623 0.466452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463916 0.000000 3 C 2.444625 1.340347 0.000000 4 C 3.556085 3.270709 3.110022 0.000000 5 C 3.270744 3.556318 3.670630 1.331306 0.000000 6 H 2.200765 1.087083 2.108020 3.757992 4.177794 7 H 1.087083 2.200767 3.403692 4.177401 3.757963 8 O 3.680033 3.192416 3.386524 1.389886 2.231772 9 O 3.192437 3.680490 4.243589 2.231774 1.389887 10 C 1.340345 2.444618 2.855115 3.670492 3.109942 11 H 2.109577 3.437369 3.943356 4.358877 3.507429 12 C 2.510167 2.929947 2.595454 3.627691 3.329078 13 H 3.193176 3.680913 3.325893 4.719761 4.384753 14 H 3.245439 3.731115 3.343004 3.449506 2.969314 15 C 2.929970 2.510177 1.510783 3.328947 3.627416 16 C 3.763398 3.763685 4.321345 2.202681 2.202682 17 H 3.713210 3.713584 4.539460 3.095507 3.095507 18 H 4.839750 4.839993 5.291426 2.743070 2.743076 19 H 3.606894 4.134402 4.139807 2.207715 1.077252 20 H 4.134144 3.606643 3.028768 1.077251 2.207715 21 H 3.681295 3.193414 2.126611 4.384517 4.719443 22 H 3.730803 3.245245 2.137127 2.968731 3.448616 23 H 3.437372 2.109576 1.088806 3.507631 4.359102 6 7 8 9 10 6 H 0.000000 7 H 2.501250 0.000000 8 O 3.260867 4.044558 0.000000 9 O 4.045306 3.260784 2.290253 0.000000 10 C 3.403689 2.108021 4.243232 3.386244 0.000000 11 H 4.302588 2.434762 4.951026 3.604249 1.088806 12 C 4.016178 3.496831 4.541691 4.129570 1.510783 13 H 4.743976 4.095966 5.627470 5.140184 2.126582 14 H 4.793026 4.145310 4.591685 3.972559 2.137148 15 C 3.496836 4.016198 4.129607 4.541539 2.595465 16 C 3.793721 3.793153 1.423634 1.423634 4.320948 17 H 3.483046 3.482290 2.068222 2.068223 4.538941 18 H 4.848245 4.847748 2.070712 2.070712 5.291090 19 H 4.915486 4.145387 3.293813 2.112060 3.028901 20 H 4.145097 4.915079 2.112056 3.293814 4.139777 21 H 4.096175 4.744418 5.140227 5.627394 3.326211 22 H 4.145134 4.792650 3.972265 4.590950 3.342714 23 H 2.434754 4.302586 3.604817 4.951560 3.943358 11 12 13 14 15 11 H 0.000000 12 C 2.221841 0.000000 13 H 2.543092 1.099731 0.000000 14 H 2.522988 1.098938 1.737333 0.000000 15 C 3.575632 1.559988 2.186981 2.194947 0.000000 16 C 4.756581 4.979310 6.044406 4.952658 4.979284 17 H 4.954457 5.422632 6.433283 5.575506 5.422700 18 H 5.645265 5.862122 6.938472 5.684353 5.862047 19 H 3.202888 3.061818 3.997019 2.406304 3.704617 20 H 4.928675 3.705043 4.729358 3.499767 3.061693 21 H 4.241850 2.186972 2.290699 2.884189 1.099726 22 H 4.243534 2.194957 2.884516 2.314214 1.098941 23 H 5.031168 3.575629 4.241509 4.243872 2.221838 16 17 18 19 20 16 C 0.000000 17 H 1.091748 0.000000 18 H 1.105668 1.814058 0.000000 19 H 3.206686 4.060302 3.643269 0.000000 20 H 3.206681 4.060300 3.643257 2.789394 0.000000 21 H 6.044454 6.433524 6.938414 4.728839 3.996657 22 H 4.952161 5.575150 5.683782 3.498662 2.405868 23 H 4.757257 4.955325 5.645864 4.928719 3.202780 21 22 23 21 H 0.000000 22 H 1.737330 0.000000 23 H 2.542948 2.523126 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8254770 0.8600889 0.8164568 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 625.8580132077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000378 0.000000 0.000363 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.519889147 A.U. after 9 cycles NFock= 9 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-02 5.05D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 2.57D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.59D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.31D-10 3.47D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.37D-13 8.07D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.63D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098204 0.000028487 0.000333995 2 6 -0.001099103 -0.000028984 0.000334380 3 6 -0.002182183 -0.000063742 0.001043822 4 6 0.002870006 0.000001787 -0.001753347 5 6 0.002870047 -0.000002227 -0.001753806 6 1 -0.000086841 -0.000000605 0.000026491 7 1 -0.000086678 0.000000547 0.000026409 8 8 0.002055024 -0.000073105 -0.001085995 9 8 0.002054791 0.000073416 -0.001086775 10 6 -0.002180983 0.000063647 0.001043605 11 1 -0.000249926 -0.000000121 0.000126329 12 6 -0.001656859 0.000007201 0.000720631 13 1 -0.000129665 0.000009251 -0.000010942 14 1 -0.000069405 -0.000013394 0.000092440 15 6 -0.001655378 -0.000006877 0.000719514 16 6 0.000595834 0.000000295 0.000998544 17 1 -0.000181259 0.000000057 0.000059772 18 1 0.000112260 0.000000018 0.000315098 19 1 0.000283482 -0.000003693 -0.000178864 20 1 0.000283473 0.000003620 -0.000178788 21 1 -0.000129398 -0.000009318 -0.000011414 22 1 -0.000068922 0.000013605 0.000092536 23 1 -0.000250113 0.000000135 0.000126365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002870047 RMS 0.000903033 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 = 0.000000078 at pt 68 Maximum DWI gradient std dev = 0.005719467 at pt 72 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.10821 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894963 0.731772 1.458934 2 6 0 -0.895247 -0.732406 1.458672 3 6 0 -1.479361 -1.427896 0.473119 4 6 0 1.083448 -0.665572 -1.171586 5 6 0 1.083478 0.665628 -1.171571 6 1 0 -0.376660 -1.251241 2.260964 7 1 0 -0.376101 1.250122 2.261362 8 8 0 1.862911 -1.145478 -0.125793 9 8 0 1.862978 1.145477 -0.125777 10 6 0 -1.478909 1.427832 0.473685 11 1 0 -1.441383 2.515978 0.474966 12 6 0 -2.230633 0.780303 -0.665627 13 1 0 -3.267388 1.146346 -0.642982 14 1 0 -1.828049 1.157054 -1.616282 15 6 0 -2.230611 -0.779687 -0.666120 16 6 0 2.608739 -0.000025 0.273010 17 1 0 2.738904 -0.000037 1.357043 18 1 0 3.583969 -0.000049 -0.247892 19 1 0 0.583470 1.394689 -1.787315 20 1 0 0.583411 -1.394598 -1.787346 21 1 0 -3.267364 -1.145765 -0.644207 22 1 0 -1.827556 -1.155837 -1.616817 23 1 0 -1.442225 -2.516057 0.474009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464178 0.000000 3 C 2.444896 1.340228 0.000000 4 C 3.575795 3.292104 3.139137 0.000000 5 C 3.292136 3.576035 3.695401 1.331200 0.000000 6 H 2.200961 1.087104 2.107973 3.775887 4.193887 7 H 1.087104 2.200963 3.403935 4.193482 3.775849 8 O 3.693413 3.207584 3.407234 1.389804 2.231877 9 O 3.207600 3.693876 4.260535 2.231878 1.389806 10 C 1.340227 2.444890 2.855728 3.695258 3.139052 11 H 2.109540 3.437723 3.944058 4.382712 3.536920 12 C 2.510006 2.929879 2.595630 3.650984 3.354469 13 H 3.196611 3.684252 3.327077 4.742599 4.409142 14 H 3.241677 3.727669 3.342027 3.463601 2.986010 15 C 2.929900 2.510014 1.510766 3.354326 3.650698 16 C 3.770659 3.770953 4.334907 2.203707 2.203708 17 H 3.708223 3.708604 4.540250 3.094743 3.094744 18 H 4.848675 4.848925 5.309983 2.747496 2.747501 19 H 3.628134 4.153019 4.163150 2.207663 1.077348 20 H 4.152754 3.627886 3.060365 1.077347 2.207663 21 H 3.684648 3.196859 2.127197 4.408886 4.742265 22 H 3.727337 3.241469 2.136138 2.985386 3.462671 23 H 3.437726 2.109539 1.088795 3.537131 4.382947 6 7 8 9 10 6 H 0.000000 7 H 2.501362 0.000000 8 O 3.274672 4.055932 0.000000 9 O 4.056694 3.274578 2.290955 0.000000 10 C 3.403932 2.107974 4.260172 3.406947 0.000000 11 H 4.302948 2.434837 4.968454 3.627391 1.088794 12 C 4.016133 3.496753 4.556003 4.145170 1.510766 13 H 4.747382 4.099454 5.642687 5.156370 2.127166 14 H 4.789515 4.141611 4.598521 3.980630 2.136161 15 C 3.496758 4.016152 4.145199 4.555841 2.595640 16 C 3.798698 3.798115 1.423856 1.423856 4.334502 17 H 3.476970 3.476197 2.068382 2.068383 4.539722 18 H 4.852466 4.851952 2.070979 2.070979 5.309638 19 H 4.930655 4.163348 3.293945 2.111860 3.060495 20 H 4.163064 4.930237 2.111857 3.293946 4.163116 21 H 4.099672 4.747842 5.156401 5.642602 3.327409 22 H 4.141423 4.789115 3.980302 4.597747 3.341721 23 H 2.434830 4.302946 3.627971 4.968997 3.944059 11 12 13 14 15 11 H 0.000000 12 C 2.221809 0.000000 13 H 2.541652 1.099710 0.000000 14 H 2.523788 1.098982 1.737563 0.000000 15 C 3.575803 1.559990 2.187475 2.194499 0.000000 16 C 4.772269 4.990939 6.056573 4.959167 4.990906 17 H 4.958145 5.421847 6.433494 5.571049 5.421911 18 H 5.666311 5.881586 6.957831 5.700992 5.881503 19 H 3.236547 3.091089 4.024957 2.429227 3.728812 20 H 4.950803 3.729248 4.753380 3.515014 3.090951 21 H 4.242065 2.187466 2.292111 2.884360 1.099705 22 H 4.243455 2.194509 2.884704 2.312891 1.098984 23 H 5.032035 3.575800 4.241708 4.243809 2.221807 16 17 18 19 20 16 C 0.000000 17 H 1.091820 0.000000 18 H 1.105628 1.813823 0.000000 19 H 3.208096 4.059329 3.649399 0.000000 20 H 3.208092 4.059327 3.649388 2.789287 0.000000 21 H 6.056615 6.433735 6.957765 4.752844 4.024568 22 H 4.958634 5.570662 5.700386 3.513872 2.428754 23 H 4.772957 4.959026 5.666926 4.950854 3.236448 21 22 23 21 H 0.000000 22 H 1.737561 0.000000 23 H 2.541504 2.523932 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8215214 0.8528281 0.8105512 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 624.7144052736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000387 0.000000 0.000369 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.520458609 A.U. after 9 cycles NFock= 9 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.69D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-02 5.03D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 2.57D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.57D-07 1.16D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.27D-10 3.49D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.33D-13 8.48D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.61D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001073316 0.000022431 0.000342928 2 6 -0.001074344 -0.000022899 0.000343382 3 6 -0.001941486 -0.000049082 0.000914938 4 6 0.002630768 0.000001094 -0.001588453 5 6 0.002630782 -0.000001531 -0.001588885 6 1 -0.000085235 -0.000000351 0.000027169 7 1 -0.000085045 0.000000294 0.000027071 8 8 0.001928642 -0.000068001 -0.001020427 9 8 0.001928430 0.000068309 -0.001021214 10 6 -0.001940174 0.000048989 0.000914637 11 1 -0.000215476 -0.000000098 0.000107402 12 6 -0.001545485 0.000006223 0.000673561 13 1 -0.000122144 0.000007928 0.000000770 14 1 -0.000074941 -0.000011044 0.000081704 15 6 -0.001543702 -0.000005924 0.000672203 16 6 0.000544003 0.000000292 0.000910116 17 1 -0.000171081 0.000000056 0.000044984 18 1 0.000094999 0.000000018 0.000296038 19 1 0.000263348 -0.000003737 -0.000163725 20 1 0.000263346 0.000003663 -0.000163656 21 1 -0.000121838 -0.000008038 0.000000210 22 1 -0.000074367 0.000011294 0.000081794 23 1 -0.000215683 0.000000112 0.000107455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630782 RMS 0.000829570 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 = 0.000000077 at pt 68 Maximum DWI gradient std dev = 0.006414766 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.37381 # 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 -0.901245 0.731887 1.461011 2 6 0 -0.901535 -0.732524 1.460752 3 6 0 -1.490303 -1.428156 0.478208 4 6 0 1.098439 -0.665525 -1.180659 5 6 0 1.098469 0.665579 -1.180647 6 1 0 -0.382639 -1.251285 2.262921 7 1 0 -0.382065 1.250161 2.263311 8 8 0 1.871201 -1.145837 -0.130205 9 8 0 1.871266 1.145837 -0.130192 10 6 0 -1.489843 1.428092 0.478773 11 1 0 -1.455610 2.516331 0.481978 12 6 0 -2.239502 0.780308 -0.661732 13 1 0 -3.276082 1.146986 -0.642540 14 1 0 -1.833276 1.156463 -1.611120 15 6 0 -2.239468 -0.779690 -0.662233 16 6 0 2.611710 -0.000023 0.278157 17 1 0 2.727770 -0.000033 1.363867 18 1 0 3.593813 -0.000048 -0.229569 19 1 0 0.601064 1.394638 -1.798653 20 1 0 0.601005 -1.394551 -1.798678 21 1 0 -3.276039 -1.146416 -0.643808 22 1 0 -1.832737 -1.155228 -1.611653 23 1 0 -1.456467 -2.516410 0.481026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464411 0.000000 3 C 2.445134 1.340129 0.000000 4 C 3.595820 3.313825 3.167812 0.000000 5 C 3.313851 3.596067 3.719848 1.331104 0.000000 6 H 2.201132 1.087125 2.107938 3.794068 4.210250 7 H 1.087125 2.201134 3.404140 4.209831 3.794017 8 O 3.707327 3.223357 3.427766 1.389718 2.231988 9 O 3.223368 3.707798 4.277352 2.231989 1.389719 10 C 1.340127 2.445128 2.856248 3.719697 3.167721 11 H 2.109518 3.438031 3.944642 4.405876 3.565520 12 C 2.509844 2.929804 2.595780 3.674448 3.380013 13 H 3.199544 3.687122 3.328128 4.765627 4.433735 14 H 3.238354 3.724622 3.341134 3.478489 3.003565 15 C 2.929825 2.509852 1.510749 3.379855 3.674149 16 C 3.778318 3.778621 4.348114 2.204774 2.204776 17 H 3.703363 3.703753 4.540492 3.093900 3.093900 18 H 4.857914 4.858174 5.328102 2.752149 2.752154 19 H 3.649874 4.172090 4.186415 2.207616 1.077436 20 H 4.171818 3.649629 3.091749 1.077435 2.207616 21 H 3.687537 3.199804 2.127710 4.433455 4.765274 22 H 3.724265 3.238130 2.135245 3.002891 3.477509 23 H 3.438034 2.109517 1.088783 3.565742 4.406121 6 7 8 9 10 6 H 0.000000 7 H 2.501446 0.000000 8 O 3.289067 4.067792 0.000000 9 O 4.068571 3.288958 2.291674 0.000000 10 C 3.404136 2.107939 4.276982 3.427471 0.000000 11 H 4.303249 2.434919 4.985370 3.649810 1.088783 12 C 4.016080 3.496671 4.570606 4.161077 1.510749 13 H 4.750306 4.102431 5.658095 5.172784 2.127677 14 H 4.786417 4.138358 4.606174 3.989598 2.135271 15 C 3.496676 4.016099 4.161095 4.570433 2.595791 16 C 3.804086 3.803484 1.424079 1.424080 4.347700 17 H 3.471106 3.470312 2.068533 2.068534 4.539955 18 H 4.856982 4.856448 2.071255 2.071255 5.327747 19 H 4.946206 4.181742 3.294082 2.111652 3.091872 20 H 4.181467 4.945775 2.111649 3.294083 4.186375 21 H 4.102661 4.750790 5.172800 5.658001 3.328479 22 H 4.138156 4.785989 3.989227 4.605352 3.340807 23 H 2.434912 4.303248 3.650403 4.985925 3.944643 11 12 13 14 15 11 H 0.000000 12 C 2.221787 0.000000 13 H 2.540426 1.099690 0.000000 14 H 2.524468 1.099023 1.737793 0.000000 15 C 3.575949 1.559998 2.187929 2.194097 0.000000 16 C 4.787137 5.002656 6.068723 4.966360 5.002613 17 H 4.960896 5.420865 6.433316 5.566972 5.420922 18 H 5.686399 5.901126 6.977226 5.718347 5.901034 19 H 3.269462 3.120706 4.053416 2.453142 3.753367 20 H 4.972531 3.753817 4.777852 3.531087 3.120552 21 H 4.242296 2.187920 2.293402 2.884529 1.099685 22 H 4.243332 2.194107 2.884894 2.311690 1.099025 23 H 5.032742 3.575946 4.241918 4.243707 2.221785 16 17 18 19 20 16 C 0.000000 17 H 1.091895 0.000000 18 H 1.105582 1.813579 0.000000 19 H 3.209504 4.058265 3.655642 0.000000 20 H 3.209500 4.058263 3.655631 2.789189 0.000000 21 H 6.068758 6.433558 6.977149 4.777294 4.052994 22 H 4.965782 5.566545 5.717695 3.529896 2.452622 23 H 4.787841 4.961794 5.687033 4.972591 3.269374 21 22 23 21 H 0.000000 22 H 1.737792 0.000000 23 H 2.540271 2.524619 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8176179 0.8455955 0.8046484 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 623.5750010895 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000394 0.000000 0.000373 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.520980749 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.69D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-02 5.02D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.56D-07 1.12D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.23D-10 3.48D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.30D-13 8.74D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001039036 0.000017586 0.000346193 2 6 -0.001040220 -0.000018031 0.000346733 3 6 -0.001730650 -0.000038122 0.000804112 4 6 0.002411938 0.000000346 -0.001440281 5 6 0.002411918 -0.000000788 -0.001440685 6 1 -0.000082931 -0.000000172 0.000027473 7 1 -0.000082708 0.000000116 0.000027355 8 8 0.001801832 -0.000061869 -0.000952259 9 8 0.001801620 0.000062174 -0.000953048 10 6 -0.001729191 0.000038033 0.000803712 11 1 -0.000186197 0.000000031 0.000091458 12 6 -0.001435663 0.000005235 0.000626845 13 1 -0.000114518 0.000006717 0.000009537 14 1 -0.000078011 -0.000009033 0.000072166 15 6 -0.001433536 -0.000004955 0.000625223 16 6 0.000495897 0.000000292 0.000824193 17 1 -0.000159925 0.000000055 0.000031449 18 1 0.000078859 0.000000020 0.000276143 19 1 0.000244225 -0.000003715 -0.000149521 20 1 0.000244229 0.000003641 -0.000149457 21 1 -0.000114167 -0.000006872 0.000008876 22 1 -0.000077334 0.000009326 0.000072252 23 1 -0.000186431 -0.000000016 0.000091531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411938 RMS 0.000761690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.007144958 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.63941 # 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 -0.907854 0.731991 1.463273 2 6 0 -0.908152 -0.732630 1.463018 3 6 0 -1.500952 -1.428379 0.483099 4 6 0 1.113433 -0.665483 -1.189641 5 6 0 1.113462 0.665534 -1.189632 6 1 0 -0.388959 -1.251318 2.265069 7 1 0 -0.388367 1.250190 2.265449 8 8 0 1.879625 -1.146198 -0.134686 9 8 0 1.879689 1.146200 -0.134678 10 6 0 -1.500482 1.428314 0.483661 11 1 0 -1.469051 2.516622 0.488508 12 6 0 -2.248480 0.780315 -0.657788 13 1 0 -3.284888 1.147563 -0.641488 14 1 0 -1.839148 1.155933 -1.606098 15 6 0 -2.248430 -0.779694 -0.658301 16 6 0 2.614653 -0.000021 0.283223 17 1 0 2.716472 -0.000029 1.370439 18 1 0 3.603498 -0.000047 -0.211128 19 1 0 0.618823 1.394592 -1.809994 20 1 0 0.618765 -1.394511 -1.810015 21 1 0 -3.284821 -1.147009 -0.642812 22 1 0 -1.838550 -1.154675 -1.606630 23 1 0 -1.469927 -2.516701 0.487562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464620 0.000000 3 C 2.445343 1.340044 0.000000 4 C 3.616142 3.335853 3.196104 0.000000 5 C 3.335872 3.616398 3.744017 1.331016 0.000000 6 H 2.201282 1.087145 2.107912 3.812533 4.226884 7 H 1.087145 2.201284 3.404314 4.226447 3.812466 8 O 3.721707 3.239661 3.448128 1.389629 2.232103 9 O 3.239663 3.722189 4.294047 2.232104 1.389630 10 C 1.340043 2.445337 2.856694 3.743858 3.196005 11 H 2.109506 3.438301 3.945134 4.428453 3.593335 12 C 2.509684 2.929727 2.595911 3.698061 3.405685 13 H 3.202032 3.689572 3.329054 4.788823 4.458508 14 H 3.235441 3.721948 3.340328 3.494099 3.021894 15 C 2.929746 2.509692 1.510732 3.405508 3.697745 16 C 3.786346 3.786659 4.361005 2.205863 2.205864 17 H 3.698677 3.699078 4.540289 3.092988 3.092988 18 H 4.867422 4.867693 5.345793 2.756941 2.756945 19 H 3.672065 4.191579 4.209619 2.207575 1.077518 20 H 4.191299 3.671826 3.122935 1.077517 2.207575 21 H 3.690014 3.202309 2.128153 4.458198 4.788446 22 H 3.721560 3.235197 2.134445 3.021157 3.493053 23 H 3.438304 2.109506 1.088773 3.593573 4.428713 6 7 8 9 10 6 H 0.000000 7 H 2.501509 0.000000 8 O 3.303990 4.080088 0.000000 9 O 4.080888 3.303862 2.292397 0.000000 10 C 3.404310 2.107913 4.293669 3.447824 0.000000 11 H 4.303503 2.435004 5.001825 3.671577 1.088772 12 C 4.016023 3.496587 4.585448 4.177236 1.510732 13 H 4.752800 4.104954 5.673657 5.189385 2.128118 14 H 4.783706 4.135521 4.614557 3.999365 2.134474 15 C 3.496592 4.016041 4.177240 4.585261 2.595921 16 C 3.809875 3.809249 1.424302 1.424302 4.360580 17 H 3.465515 3.464696 2.068675 2.068677 4.539740 18 H 4.861785 4.861226 2.071532 2.071532 5.345425 19 H 4.962117 4.200539 3.294221 2.111437 3.123051 20 H 4.200276 4.961670 2.111434 3.294222 4.209572 21 H 4.105200 4.753314 5.189383 5.673550 3.329429 22 H 4.135300 4.783242 3.998939 4.613672 3.339976 23 H 2.434998 4.303501 3.672189 5.002395 3.945135 11 12 13 14 15 11 H 0.000000 12 C 2.221771 0.000000 13 H 2.539385 1.099672 0.000000 14 H 2.525039 1.099060 1.738018 0.000000 15 C 3.576074 1.560009 2.188344 2.193738 0.000000 16 C 4.801278 5.014428 6.080841 4.974144 5.014373 17 H 4.962856 5.419722 6.432817 5.563245 5.419771 18 H 5.705600 5.920652 6.996576 5.736256 5.920547 19 H 3.301709 3.150610 4.082326 2.477933 3.778235 20 H 4.993911 3.778702 4.802718 3.547913 3.150437 21 H 4.242534 2.188334 2.294572 2.884689 1.099666 22 H 4.243178 2.193748 2.885082 2.310609 1.099063 23 H 5.033323 3.576071 4.242130 4.243580 2.221769 16 17 18 19 20 16 C 0.000000 17 H 1.091973 0.000000 18 H 1.105531 1.813331 0.000000 19 H 3.210894 4.057124 3.661923 0.000000 20 H 3.210890 4.057122 3.661913 2.789104 0.000000 21 H 6.080865 6.433060 6.996486 4.802134 4.081863 22 H 4.973508 5.562766 5.735545 3.546661 2.477354 23 H 4.802002 4.963773 5.706257 4.993982 3.301636 21 22 23 21 H 0.000000 22 H 1.738018 0.000000 23 H 2.539220 2.525200 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8137624 0.8384006 0.7987570 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 622.4410174571 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.96D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000401 0.000000 0.000375 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.521459386 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.69D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.54D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.20D-10 3.46D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-13 8.91D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.59D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000997180 0.000013774 0.000344158 2 6 -0.000998552 -0.000014198 0.000344806 3 6 -0.001547171 -0.000029954 0.000709700 4 6 0.002211707 -0.000000256 -0.001306842 5 6 0.002211651 -0.000000196 -0.001307221 6 1 -0.000080046 -0.000000046 0.000027413 7 1 -0.000079785 -0.000000010 0.000027272 8 8 0.001676766 -0.000055204 -0.000883515 9 8 0.001676537 0.000055503 -0.000884302 10 6 -0.001545533 0.000029869 0.000709181 11 1 -0.000161574 0.000000168 0.000078206 12 6 -0.001328656 0.000004288 0.000580957 13 1 -0.000106870 0.000005618 0.000015737 14 1 -0.000078955 -0.000007326 0.000063796 15 6 -0.001326136 -0.000004022 0.000579044 16 6 0.000451733 0.000000296 0.000741885 17 1 -0.000148139 0.000000055 0.000019349 18 1 0.000064091 0.000000022 0.000255918 19 1 0.000226284 -0.000003677 -0.000136372 20 1 0.000226295 0.000003602 -0.000136313 21 1 -0.000106467 -0.000005820 0.000014962 22 1 -0.000078160 0.000007667 0.000063880 23 1 -0.000161840 -0.000000152 0.000078302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211707 RMS 0.000699029 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 = 0.000000074 at pt 68 Maximum DWI gradient std dev = 0.007889242 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90501 # 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 -0.914752 0.732083 1.465704 2 6 0 -0.915061 -0.732725 1.465453 3 6 0 -1.511353 -1.428573 0.487824 4 6 0 1.128435 -0.665445 -1.198540 5 6 0 1.128464 0.665493 -1.198533 6 1 0 -0.395590 -1.251343 2.267397 7 1 0 -0.394973 1.250211 2.267765 8 8 0 1.888157 -1.146556 -0.139215 9 8 0 1.888220 1.146560 -0.139211 10 6 0 -1.510870 1.428507 0.488381 11 1 0 -1.481819 2.516864 0.494625 12 6 0 -2.257537 0.780323 -0.653811 13 1 0 -3.293783 1.148079 -0.639920 14 1 0 -1.845569 1.155463 -1.601207 15 6 0 -2.257468 -0.779700 -0.654338 16 6 0 2.617570 -0.000019 0.288181 17 1 0 2.705093 -0.000025 1.376721 18 1 0 3.612985 -0.000045 -0.192676 19 1 0 0.636738 1.394554 -1.821333 20 1 0 0.636682 -1.394480 -1.821349 21 1 0 -3.293686 -1.147546 -0.641315 22 1 0 -1.844895 -1.154176 -1.601738 23 1 0 -1.482720 -2.516943 0.493687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464808 0.000000 3 C 2.445530 1.339973 0.000000 4 C 3.636742 3.358164 3.224075 0.000000 5 C 3.358173 3.637009 3.767962 1.330938 0.000000 6 H 2.201414 1.087166 2.107894 3.831273 4.243781 7 H 1.087165 2.201416 3.404464 4.243322 3.831185 8 O 3.736489 3.256416 3.468339 1.389538 2.232221 9 O 3.256408 3.736983 4.310635 2.232222 1.389539 10 C 1.339972 2.445524 2.857080 3.767793 3.223965 11 H 2.109503 3.438539 3.945553 4.450542 3.620488 12 C 2.509530 2.929648 2.596024 3.721798 3.431459 13 H 3.204137 3.691658 3.329864 4.812165 4.483437 14 H 3.232896 3.719611 3.339610 3.510348 3.040902 15 C 2.929667 2.509537 1.510714 3.431260 3.721460 16 C 3.794711 3.795037 4.373628 2.206955 2.206957 17 H 3.694208 3.694623 4.539747 3.092022 3.092023 18 H 4.877154 4.877439 5.363078 2.761795 2.761799 19 H 3.694672 4.211456 4.232794 2.207541 1.077592 20 H 4.211167 3.694441 3.153964 1.077591 2.207540 21 H 3.692135 3.204436 2.128531 4.483088 4.811758 22 H 3.719186 3.232627 2.133732 3.040085 3.509221 23 H 3.438542 2.109502 1.088762 3.620746 4.450819 6 7 8 9 10 6 H 0.000000 7 H 2.501554 0.000000 8 O 3.319377 4.092765 0.000000 9 O 4.093591 3.319224 2.293116 0.000000 10 C 3.404460 2.107896 4.310245 3.468022 0.000000 11 H 4.303719 2.435091 5.017882 3.692782 1.088762 12 C 4.015964 3.496504 4.600483 4.193595 1.510714 13 H 4.754918 4.107087 5.689337 5.206137 2.128493 14 H 4.781345 4.133056 4.623572 4.009824 2.133765 15 C 3.496508 4.015982 4.193583 4.600278 2.596034 16 C 3.816051 3.815396 1.424520 1.424520 4.373189 17 H 3.460251 3.459401 2.068811 2.068813 4.539184 18 H 4.866865 4.866275 2.071805 2.071805 5.362694 19 H 4.978373 4.219714 3.294361 2.111218 3.154069 20 H 4.219469 4.977906 2.111215 3.294361 4.232739 21 H 4.107352 4.755473 5.206112 5.689216 3.330270 22 H 4.132812 4.780837 4.009327 4.622609 3.339225 23 H 2.435085 4.303718 3.693417 5.018470 3.945554 11 12 13 14 15 11 H 0.000000 12 C 2.221760 0.000000 13 H 2.538499 1.099656 0.000000 14 H 2.525517 1.099095 1.738232 0.000000 15 C 3.576182 1.560023 2.188718 2.193417 0.000000 16 C 4.814801 5.026226 6.092913 4.982422 5.026155 17 H 4.964177 5.418459 6.432067 5.559832 5.418496 18 H 5.724006 5.940088 7.015814 5.754560 5.939967 19 H 3.333395 3.180758 4.111628 2.503491 3.803378 20 H 5.015016 3.803868 4.827932 3.565423 3.180561 21 H 4.242772 2.188707 2.295625 2.884838 1.099650 22 H 4.243006 2.193428 2.885264 2.309640 1.099098 23 H 5.033807 3.576179 4.242334 4.243443 2.221758 16 17 18 19 20 16 C 0.000000 17 H 1.092053 0.000000 18 H 1.105475 1.813084 0.000000 19 H 3.212254 4.055920 3.668171 0.000000 20 H 3.212250 4.055919 3.668161 2.789034 0.000000 21 H 6.092924 6.432311 7.015707 4.827313 4.111113 22 H 4.981713 5.559287 5.753775 3.564092 2.502838 23 H 4.815549 4.965118 5.724690 5.015100 3.333343 21 22 23 21 H 0.000000 22 H 1.738233 0.000000 23 H 2.538322 2.525690 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8099525 0.8312510 0.7928833 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.3134473771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.97D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000406 0.000000 0.000375 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.521898033 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.69D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.52D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.17D-10 3.46D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.25D-13 9.01D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.58D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000949517 0.000010812 0.000337466 2 6 -0.000951111 -0.000011220 0.000338245 3 6 -0.001387872 -0.000023843 0.000629724 4 6 0.002028130 -0.000000646 -0.001186299 5 6 0.002028042 0.000000177 -0.001186658 6 1 -0.000076689 0.000000042 0.000027026 7 1 -0.000076384 -0.000000097 0.000026857 8 8 0.001554952 -0.000048382 -0.000815666 9 8 0.001554690 0.000048674 -0.000816448 10 6 -0.001386023 0.000023764 0.000629066 11 1 -0.000141044 0.000000272 0.000067329 12 6 -0.001225600 0.000003465 0.000536341 13 1 -0.000099295 0.000004636 0.000019752 14 1 -0.000078060 -0.000005885 0.000056509 15 6 -0.001222628 -0.000003207 0.000534105 16 6 0.000411581 0.000000302 0.000663877 17 1 -0.000136021 0.000000054 0.000008742 18 1 0.000050835 0.000000025 0.000235747 19 1 0.000209655 -0.000003692 -0.000124330 20 1 0.000209675 0.000003615 -0.000124275 21 1 -0.000098833 -0.000004890 0.000018847 22 1 -0.000077135 0.000006278 0.000056591 23 1 -0.000141349 -0.000000254 0.000067452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028130 RMS 0.000641164 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 = 0.000000071 at pt 69 Maximum DWI gradient std dev = 0.008632562 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.17062 # 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 -0.921900 0.732167 1.468285 2 6 0 -0.922222 -0.732812 1.468041 3 6 0 -1.521551 -1.428743 0.492413 4 6 0 1.143450 -0.665411 -1.207364 5 6 0 1.143479 0.665455 -1.207360 6 1 0 -0.402500 -1.251363 2.269892 7 1 0 -0.401853 1.250225 2.270243 8 8 0 1.896772 -1.146908 -0.143772 9 8 0 1.896833 1.146914 -0.143772 10 6 0 -1.521053 1.428677 0.492964 11 1 0 -1.494032 2.517068 0.500400 12 6 0 -2.266649 0.780331 -0.649811 13 1 0 -3.302745 1.148536 -0.637932 14 1 0 -1.852439 1.155050 -1.596433 15 6 0 -2.266554 -0.779706 -0.650357 16 6 0 2.620464 -0.000017 0.293006 17 1 0 2.693712 -0.000020 1.382681 18 1 0 3.622241 -0.000043 -0.174309 19 1 0 0.654812 1.394524 -1.832672 20 1 0 0.654758 -1.394456 -1.832682 21 1 0 -3.302610 -1.148032 -0.639417 22 1 0 -1.851670 -1.153726 -1.596964 23 1 0 -1.494962 -2.517148 0.499475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464978 0.000000 3 C 2.445698 1.339912 0.000000 4 C 3.657594 3.380731 3.251791 0.000000 5 C 3.380727 3.657874 3.791738 1.330867 0.000000 6 H 2.201531 1.087185 2.107883 3.850275 4.260930 7 H 1.087185 2.201533 3.404596 4.260443 3.850160 8 O 3.751608 3.273552 3.488422 1.389447 2.232338 9 O 3.273530 3.752117 4.327134 2.232339 1.389448 10 C 1.339911 2.445691 2.857420 3.791556 3.251667 11 H 2.109505 3.438752 3.945915 4.472242 3.647105 12 C 2.509382 2.929570 2.596123 3.745639 3.457315 13 H 3.205921 3.693437 3.330570 4.835629 4.508494 14 H 3.230670 3.717570 3.338975 3.527153 3.060491 15 C 2.929589 2.509389 1.510696 3.457087 3.745273 16 C 3.803383 3.803725 4.386036 2.208038 2.208039 17 H 3.689996 3.690427 4.538972 3.091018 3.091018 18 H 4.887072 4.887373 5.379990 2.766644 2.766649 19 H 3.717668 4.231702 4.255985 2.207513 1.077660 20 H 4.231402 3.717447 3.184896 1.077659 2.207512 21 H 3.693959 3.206249 2.128852 4.508098 4.835184 22 H 3.717097 3.230371 2.133098 3.059573 3.525922 23 H 3.438755 2.109504 1.088753 3.647390 4.472541 6 7 8 9 10 6 H 0.000000 7 H 2.501588 0.000000 8 O 3.335167 4.105775 0.000000 9 O 4.106634 3.334981 2.293822 0.000000 10 C 3.404592 2.107884 4.326731 3.488089 0.000000 11 H 4.303907 2.435178 5.033610 3.713522 1.088752 12 C 4.015905 3.496424 4.615669 4.210111 1.510695 13 H 4.756719 4.108893 5.705106 5.223008 2.128810 14 H 4.779291 4.130914 4.633122 4.020863 2.133136 15 C 3.496428 4.015923 4.210077 4.615440 2.596134 16 C 3.822599 3.821907 1.424733 1.424734 4.385580 17 H 3.455363 3.454475 2.068943 2.068944 4.538393 18 H 4.872214 4.871585 2.072071 2.072070 5.379588 19 H 4.994964 4.239254 3.294500 2.110998 3.184986 20 H 4.239032 4.994473 2.110995 3.294500 4.255921 21 H 4.109184 4.757326 5.222953 5.704967 3.331015 22 H 4.130642 4.778728 4.020277 4.632060 3.338550 23 H 2.435172 4.303906 3.714187 5.034222 3.945917 11 12 13 14 15 11 H 0.000000 12 C 2.221751 0.000000 13 H 2.537740 1.099641 0.000000 14 H 2.525918 1.099125 1.738434 0.000000 15 C 3.576276 1.560037 2.189055 2.193133 0.000000 16 C 4.827816 5.038027 6.104934 4.991095 5.037936 17 H 4.965012 5.417116 6.431139 5.556689 5.417138 18 H 5.741719 5.959372 7.034885 5.773111 5.959228 19 H 3.364649 3.211125 4.141277 2.529717 3.828776 20 H 5.035930 3.829295 4.853459 3.583550 3.210899 21 H 4.243006 2.189043 2.296568 2.884971 1.099635 22 H 4.242826 2.193145 2.885441 2.308776 1.099129 23 H 5.034216 3.576273 4.242524 4.243308 2.221750 16 17 18 19 20 16 C 0.000000 17 H 1.092134 0.000000 18 H 1.105414 1.812840 0.000000 19 H 3.213571 4.054672 3.674319 0.000000 20 H 3.213567 4.054670 3.674309 2.788980 0.000000 21 H 6.104929 6.431383 7.034755 4.852797 4.140697 22 H 4.990292 5.556061 5.772229 3.582121 2.528971 23 H 4.828594 4.965982 5.742436 5.036032 3.364624 21 22 23 21 H 0.000000 22 H 1.738435 0.000000 23 H 2.537547 2.526107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8061872 0.8241520 0.7870323 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1930228800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000410 0.000000 0.000373 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.522299849 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.69D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.51D-07 9.76D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.15D-10 3.46D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.23D-13 9.07D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.58D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897722 0.000008518 0.000326984 2 6 -0.000899575 -0.000008910 0.000327918 3 6 -0.001248985 -0.000019191 0.000561788 4 6 0.001859154 -0.000000855 -0.001076864 5 6 0.001859039 0.000000361 -0.001077210 6 1 -0.000072966 0.000000099 0.000026363 7 1 -0.000072608 -0.000000153 0.000026161 8 8 0.001437264 -0.000041676 -0.000749708 9 8 0.001436958 0.000041959 -0.000750485 10 6 -0.001246891 0.000019119 0.000560973 11 1 -0.000123963 0.000000332 0.000058455 12 6 -0.001127300 0.000002825 0.000493377 13 1 -0.000091874 0.000003783 0.000021996 14 1 -0.000075623 -0.000004676 0.000050190 15 6 -0.001123807 -0.000002572 0.000490779 16 6 0.000375296 0.000000311 0.000590491 17 1 -0.000123832 0.000000054 -0.000000406 18 1 0.000039133 0.000000029 0.000215912 19 1 0.000194240 -0.000003775 -0.000113295 20 1 0.000194270 0.000003695 -0.000113245 21 1 -0.000091343 -0.000004093 0.000020945 22 1 -0.000074551 0.000005128 0.000050272 23 1 -0.000124313 -0.000000312 0.000058609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859154 RMS 0.000587593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 69 Maximum DWI gradient std dev = 0.009365075 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.43623 # 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 -0.929263 0.732242 1.470999 2 6 0 -0.929602 -0.732890 1.470764 3 6 0 -1.531589 -1.428894 0.496898 4 6 0 1.158484 -0.665381 -1.216120 5 6 0 1.158511 0.665421 -1.216119 6 1 0 -0.409661 -1.251378 2.272541 7 1 0 -0.408974 1.250234 2.272870 8 8 0 1.905452 -1.147251 -0.148340 9 8 0 1.905511 1.147258 -0.148345 10 6 0 -1.531073 1.428828 0.497442 11 1 0 -1.505799 2.517244 0.505904 12 6 0 -2.275795 0.780340 -0.645799 13 1 0 -3.311755 1.148940 -0.635612 14 1 0 -1.859667 1.154687 -1.591759 15 6 0 -2.275668 -0.779712 -0.646368 16 6 0 2.623345 -0.000014 0.297678 17 1 0 2.682403 -0.000014 1.388297 18 1 0 3.631250 -0.000041 -0.156116 19 1 0 0.673050 1.394500 -1.844017 20 1 0 0.672999 -1.394440 -1.844022 21 1 0 -3.311573 -1.148474 -0.637211 22 1 0 -1.858776 -1.153317 -1.592290 23 1 0 -1.506768 -2.517324 0.504996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465133 0.000000 3 C 2.445850 1.339860 0.000000 4 C 3.678675 3.403529 3.279311 0.000000 5 C 3.403508 3.678971 3.815393 1.330802 0.000000 6 H 2.201636 1.087204 2.107876 3.869525 4.278320 7 H 1.087204 2.201638 3.404713 4.277798 3.869374 8 O 3.767009 3.291006 3.508405 1.389357 2.232453 9 O 3.290966 3.767537 4.343565 2.232454 1.389358 10 C 1.339859 2.445843 2.857722 3.815196 3.279168 11 H 2.109510 3.438943 3.946233 4.493648 3.673304 12 C 2.509243 2.929495 2.596212 3.769569 3.483236 13 H 3.207447 3.694964 3.331186 4.859197 4.533659 14 H 3.228715 3.715780 3.338415 3.544431 3.080566 15 C 2.929515 2.509250 1.510678 3.482972 3.769166 16 C 3.812336 3.812699 4.398280 2.209098 2.209100 17 H 3.686077 3.686528 4.538063 3.089988 3.089988 18 H 4.897144 4.897466 5.396569 2.771436 2.771440 19 H 3.741032 4.252300 4.279237 2.207490 1.077722 20 H 4.251986 3.740827 3.215790 1.077721 2.207489 21 H 3.695544 3.207811 2.129126 4.533202 4.858703 22 H 3.715248 3.228378 2.132534 3.079520 3.543068 23 H 3.438947 2.109510 1.088743 3.673622 4.493975 6 7 8 9 10 6 H 0.000000 7 H 2.501612 0.000000 8 O 3.351306 4.119072 0.000000 9 O 4.119971 3.351078 2.294508 0.000000 10 C 3.404709 2.107877 4.343146 3.508052 0.000000 11 H 4.304072 2.435263 5.049078 3.733891 1.088742 12 C 4.015849 3.496348 4.630971 4.226749 1.510678 13 H 4.758259 4.110434 5.720942 5.239971 2.129079 14 H 4.777497 4.129043 4.643112 4.032377 2.132578 15 C 3.496352 4.015866 4.226687 4.630712 2.596223 16 C 3.829506 3.828768 1.424940 1.424941 4.397804 17 H 3.450892 3.449956 2.069071 2.069073 4.537465 18 H 4.877825 4.877147 2.072325 2.072324 5.396145 19 H 5.011883 4.259148 3.294636 2.110780 3.215861 20 H 4.258956 5.011363 2.110777 3.294637 4.279162 21 H 4.110759 4.758934 5.239880 5.720781 3.331681 22 H 4.128737 4.776866 4.031679 4.641926 3.337940 23 H 2.435257 4.304071 3.734594 5.049719 3.946234 11 12 13 14 15 11 H 0.000000 12 C 2.221745 0.000000 13 H 2.537084 1.099629 0.000000 14 H 2.526257 1.099154 1.738623 0.000000 15 C 3.576360 1.560052 2.189359 2.192880 0.000000 16 C 4.840431 5.049820 6.116906 5.000070 5.049701 17 H 4.965505 5.415739 6.430104 5.553779 5.415742 18 H 5.758842 5.978458 7.053750 5.791773 5.978287 19 H 3.395595 3.241698 4.171236 2.556520 3.854413 20 H 5.056736 3.854970 4.879273 3.602233 3.241435 21 H 4.243232 2.189345 2.297414 2.885090 1.099621 22 H 4.242644 2.192893 2.885615 2.308005 1.099158 23 H 5.034568 3.576356 4.242695 4.243181 2.221743 16 17 18 19 20 16 C 0.000000 17 H 1.092216 0.000000 18 H 1.105351 1.812600 0.000000 19 H 3.214837 4.053396 3.680313 0.000000 20 H 3.214833 4.053395 3.680302 2.788940 0.000000 21 H 6.116880 6.430348 7.053590 4.878556 4.170576 22 H 4.999149 5.553045 5.790771 3.600677 2.555659 23 H 4.841246 4.966509 5.759601 5.056860 3.395606 21 22 23 21 H 0.000000 22 H 1.738625 0.000000 23 H 2.536870 2.526467 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8024670 0.8171070 0.7812070 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 619.0802232397 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000413 0.000000 0.000369 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.522667593 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.69D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.49D-07 9.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.12D-10 3.44D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.22D-13 9.09D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.55D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843372 0.000006722 0.000313686 2 6 -0.000845526 -0.000007101 0.000314804 3 6 -0.001126595 -0.000015544 0.000503350 4 6 0.001702741 -0.000000961 -0.000976837 5 6 0.001702601 0.000000435 -0.000977176 6 1 -0.000068981 0.000000131 0.000025483 7 1 -0.000068562 -0.000000184 0.000025243 8 8 0.001324153 -0.000035289 -0.000686267 9 8 0.001323792 0.000035562 -0.000687044 10 6 -0.001124212 0.000015480 0.000502354 11 1 -0.000109633 0.000000356 0.000051174 12 6 -0.001034109 0.000002380 0.000452334 13 1 -0.000084668 0.000003062 0.000022896 14 1 -0.000072048 -0.000003666 0.000044708 15 6 -0.001030008 -0.000002127 0.000449321 16 6 0.000342604 0.000000321 0.000521790 17 1 -0.000111792 0.000000054 -0.000008204 18 1 0.000028938 0.000000032 0.000196616 19 1 0.000179764 -0.000003905 -0.000103055 20 1 0.000179807 0.000003822 -0.000103007 21 1 -0.000084056 -0.000003436 0.000021677 22 1 -0.000070802 0.000004189 0.000044792 23 1 -0.000110035 -0.000000333 0.000051362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702741 RMS 0.000537785 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 = 0.000000057 at pt 46 Maximum DWI gradient std dev = 0.010085150 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.70184 # 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 -0.936811 0.732311 1.473833 2 6 0 -0.937172 -0.732963 1.473609 3 6 0 -1.541506 -1.429029 0.501304 4 6 0 1.173540 -0.665354 -1.224812 5 6 0 1.173565 0.665388 -1.224814 6 1 0 -0.417048 -1.251389 2.275331 7 1 0 -0.416310 1.250240 2.275631 8 8 0 1.914182 -1.147581 -0.152909 9 8 0 1.914238 1.147590 -0.152920 10 6 0 -1.540966 1.428963 0.501837 11 1 0 -1.517213 2.517396 0.511194 12 6 0 -2.284964 0.780349 -0.641783 13 1 0 -3.320801 1.149298 -0.633035 14 1 0 -1.867173 1.154371 -1.587168 15 6 0 -2.284795 -0.779718 -0.642381 16 6 0 2.626223 -0.000011 0.302178 17 1 0 2.671234 -0.000008 1.393549 18 1 0 3.640003 -0.000037 -0.138170 19 1 0 0.691449 1.394480 -1.855366 20 1 0 0.691404 -1.394429 -1.855366 21 1 0 -3.320557 -1.148881 -0.634779 22 1 0 -1.866128 -1.152942 -1.587700 23 1 0 -1.518230 -2.517477 0.510310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465274 0.000000 3 C 2.445988 1.339815 0.000000 4 C 3.699964 3.426537 3.306683 0.000000 5 C 3.426495 3.700282 3.838969 1.330742 0.000000 6 H 2.201731 1.087223 2.107874 3.889012 4.295940 7 H 1.087223 2.201733 3.404818 4.295373 3.888814 8 O 3.782651 3.308729 3.528312 1.389269 2.232565 9 O 3.308665 3.783201 4.359947 2.232566 1.389270 10 C 1.339814 2.445982 2.857992 3.838752 3.306516 11 H 2.109519 3.439117 3.946513 4.514839 3.699182 12 C 2.509114 2.929426 2.596292 3.793577 3.509212 13 H 3.208766 3.696288 3.331725 4.882854 4.558914 14 H 3.226986 3.714201 3.337924 3.562111 3.101048 15 C 2.929446 2.509121 1.510662 3.508901 3.793128 16 C 3.821555 3.821943 4.410409 2.210128 2.210130 17 H 3.682489 3.682964 4.537111 3.088946 3.088946 18 H 4.907353 4.907702 5.412853 2.776126 2.776130 19 H 3.764740 4.273230 4.302579 2.207470 1.077779 20 H 4.272900 3.764555 3.246687 1.077778 2.207470 21 H 3.696940 3.209176 2.129364 4.558381 4.882299 22 H 3.713595 3.226601 2.132028 3.099840 3.560582 23 H 3.439120 2.109518 1.088734 3.699545 4.515202 6 7 8 9 10 6 H 0.000000 7 H 2.501630 0.000000 8 O 3.367753 4.132620 0.000000 9 O 4.133570 3.367470 2.295170 0.000000 10 C 3.404814 2.107875 4.359508 3.527933 0.000000 11 H 4.304218 2.435346 5.064342 3.753968 1.088733 12 C 4.015797 3.496279 4.646368 4.243483 1.510662 13 H 4.759588 4.111763 5.736830 5.257009 2.129310 14 H 4.775924 4.127398 4.653464 4.044278 2.132078 15 C 3.496283 4.015814 4.243385 4.646070 2.596303 16 C 3.836767 3.835969 1.425139 1.425140 4.409908 17 H 3.446880 3.445884 2.069199 2.069200 4.536489 18 H 4.883700 4.882960 2.072566 2.072566 5.412401 19 H 5.029120 4.279378 3.294769 2.110566 3.246733 20 H 4.279227 5.028563 2.110564 3.294770 4.302490 21 H 4.112129 4.760348 5.256870 5.736640 3.332284 22 H 4.127049 4.775205 4.043438 4.652118 3.337384 23 H 2.435340 4.304217 3.754720 5.065020 3.946514 11 12 13 14 15 11 H 0.000000 12 C 2.221741 0.000000 13 H 2.536510 1.099618 0.000000 14 H 2.526546 1.099179 1.738801 0.000000 15 C 3.576435 1.560067 2.189635 2.192654 0.000000 16 C 4.852741 5.061598 6.128836 5.009275 5.061446 17 H 4.965779 5.414372 6.429030 5.551072 5.414350 18 H 5.775467 5.997321 7.072387 5.810443 5.997113 19 H 3.426330 3.272457 4.201471 2.583821 3.880271 20 H 5.077497 3.880877 4.905347 3.621413 3.272150 21 H 4.243453 2.189619 2.298180 2.885193 1.099609 22 H 4.242462 2.192669 2.885788 2.307314 1.099184 23 H 5.034874 3.576430 4.242846 4.243070 2.221739 16 17 18 19 20 16 C 0.000000 17 H 1.092299 0.000000 18 H 1.105285 1.812367 0.000000 19 H 3.216046 4.052110 3.686110 0.000000 20 H 3.216041 4.052109 3.686099 2.788909 0.000000 21 H 6.128782 6.429274 7.072188 4.904560 4.200709 22 H 5.008203 5.550202 5.809285 3.619697 2.582814 23 H 4.853601 4.966826 5.776278 5.077648 3.426388 21 22 23 21 H 0.000000 22 H 1.738804 0.000000 23 H 2.536270 2.526783 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7987933 0.8101176 0.7754085 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.9753038751 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000414 0.000000 0.000363 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523003643 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.69D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 5.02D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.47D-07 9.97D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.10D-10 3.40D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.21D-13 9.07D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.54D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000787955 0.000005297 0.000298531 2 6 -0.000790469 -0.000005665 0.000299870 3 6 -0.001017216 -0.000012595 0.000452130 4 6 0.001557159 -0.000001046 -0.000884791 5 6 0.001556991 0.000000477 -0.000885124 6 1 -0.000064844 0.000000144 0.000024447 7 1 -0.000064352 -0.000000197 0.000024161 8 8 0.001215890 -0.000029359 -0.000625727 9 8 0.001215462 0.000029620 -0.000626510 10 6 -0.001014479 0.000012542 0.000450919 11 1 -0.000097388 0.000000355 0.000045081 12 6 -0.000946068 0.000002099 0.000413393 13 1 -0.000077730 0.000002464 0.000022869 14 1 -0.000067798 -0.000002824 0.000039912 15 6 -0.000941235 -0.000001843 0.000409884 16 6 0.000313220 0.000000333 0.000457717 17 1 -0.000100074 0.000000054 -0.000014789 18 1 0.000020154 0.000000036 0.000178005 19 1 0.000165944 -0.000004037 -0.000093392 20 1 0.000166000 0.000003951 -0.000093347 21 1 -0.000077019 -0.000002912 0.000021449 22 1 -0.000066339 0.000003434 0.000040001 23 1 -0.000097853 -0.000000328 0.000045310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557159 RMS 0.000491283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 46 Maximum DWI gradient std dev = 0.010801739 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.96745 # 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 -0.944527 0.732374 1.476777 2 6 0 -0.944916 -0.733029 1.476568 3 6 0 -1.551327 -1.429150 0.505650 4 6 0 1.188620 -0.665329 -1.233444 5 6 0 1.188643 0.665357 -1.233449 6 1 0 -0.424648 -1.251399 2.278257 7 1 0 -0.423844 1.250244 2.278520 8 8 0 1.922952 -1.147897 -0.157471 9 8 0 1.923005 1.147908 -0.157488 10 6 0 -1.550757 1.429083 0.506169 11 1 0 -1.528342 2.517530 0.516313 12 6 0 -2.294148 0.780359 -0.637765 13 1 0 -3.329874 1.149615 -0.630252 14 1 0 -1.874905 1.154098 -1.582648 15 6 0 -2.293925 -0.779724 -0.638401 16 6 0 2.629111 -0.000008 0.306488 17 1 0 2.660266 -0.000002 1.398425 18 1 0 3.648501 -0.000033 -0.120538 19 1 0 0.709996 1.394463 -1.866710 20 1 0 0.709958 -1.394423 -1.866704 21 1 0 -3.329550 -1.149262 -0.632182 22 1 0 -1.873660 -1.152594 -1.583180 23 1 0 -1.529420 -2.517611 0.515459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465403 0.000000 3 C 2.446115 1.339777 0.000000 4 C 3.721449 3.449742 3.333943 0.000000 5 C 3.449671 3.721794 3.862494 1.330686 0.000000 6 H 2.201818 1.087241 2.107875 3.908728 4.313785 7 H 1.087240 2.201820 3.404913 4.313159 3.908469 8 O 3.798503 3.326690 3.548161 1.389184 2.232673 9 O 3.326594 3.799083 4.376295 2.232673 1.389185 10 C 1.339775 2.446108 2.858233 3.862253 3.333746 11 H 2.109529 3.439274 3.946761 4.535870 3.724811 12 C 2.508997 2.929364 2.596365 3.817658 3.535237 13 H 3.209913 3.697441 3.332197 4.906593 4.584251 14 H 3.225451 3.712806 3.337493 3.580146 3.121880 15 C 2.929385 2.509004 1.510649 3.534867 3.817149 16 C 3.831037 3.831458 4.422462 2.211121 2.211123 17 H 3.679273 3.679778 4.536191 3.087901 3.087902 18 H 4.917697 4.918079 5.428876 2.780682 2.780686 19 H 3.788761 4.294468 4.326021 2.207453 1.077830 20 H 4.294119 3.788604 3.277603 1.077829 2.207453 21 H 3.698188 3.210383 2.129572 4.583619 4.905959 22 H 3.712106 3.225005 2.131570 3.120465 3.578402 23 H 3.439278 2.109528 1.088725 3.725231 4.536279 6 7 8 9 10 6 H 0.000000 7 H 2.501643 0.000000 8 O 3.384481 4.146394 0.000000 9 O 4.147409 3.384125 2.295805 0.000000 10 C 3.404909 2.107876 4.375831 3.547748 0.000000 11 H 4.304348 2.435426 5.079446 3.773813 1.088725 12 C 4.015751 3.496218 4.661844 4.260298 1.510649 13 H 4.760740 4.112918 5.752762 5.274111 2.129511 14 H 4.774542 4.125946 4.664122 4.056506 2.131629 15 C 3.496223 4.015769 4.260153 4.661496 2.596377 16 C 3.844385 3.843510 1.425331 1.425332 4.421930 17 H 3.443369 3.442298 2.069326 2.069327 4.535539 18 H 4.889854 4.889035 2.072794 2.072793 5.428389 19 H 5.046657 4.299921 3.294898 2.110360 3.277615 20 H 4.299824 5.046053 2.110357 3.294898 4.325916 21 H 4.113338 4.761611 5.273911 5.752535 3.332839 22 H 4.125542 4.773711 4.055482 4.662572 3.336870 23 H 2.435420 4.304347 3.774629 5.080169 3.946762 11 12 13 14 15 11 H 0.000000 12 C 2.221738 0.000000 13 H 2.536005 1.099608 0.000000 14 H 2.526794 1.099204 1.738969 0.000000 15 C 3.576502 1.560083 2.189888 2.192453 0.000000 16 C 4.864816 5.073368 6.140735 5.018660 5.073171 17 H 4.965936 5.413063 6.427981 5.548560 5.413007 18 H 5.791666 6.015946 7.090784 5.829048 6.015690 19 H 3.456911 3.303379 4.231942 2.611548 3.906325 20 H 5.098248 3.906996 4.931652 3.641040 3.303014 21 H 4.243672 2.189869 2.298878 2.885281 1.099598 22 H 4.242278 2.192470 2.885966 2.306693 1.099210 23 H 5.035140 3.576498 4.242975 4.242977 2.221736 16 17 18 19 20 16 C 0.000000 17 H 1.092381 0.000000 18 H 1.105218 1.812141 0.000000 19 H 3.217194 4.050825 3.691686 0.000000 20 H 3.217189 4.050825 3.691674 2.788886 0.000000 21 H 6.140646 6.428224 7.090536 4.930774 4.231049 22 H 5.017394 5.547515 5.827691 3.639116 2.610354 23 H 4.865734 4.967037 5.792543 5.098434 3.457031 21 22 23 21 H 0.000000 22 H 1.738972 0.000000 23 H 2.535730 2.527065 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7951683 0.8031840 0.7696370 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.8783347476 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000414 0.000000 0.000357 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523310090 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.69D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 5.04D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.46D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.08D-10 3.34D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.21D-13 9.18D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.52D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732799 0.000004149 0.000282345 2 6 -0.000735763 -0.000004508 0.000283961 3 6 -0.000918238 -0.000010158 0.000406386 4 6 0.001421162 -0.000001177 -0.000799688 5 6 0.001420955 0.000000551 -0.000800016 6 1 -0.000060676 0.000000146 0.000023313 7 1 -0.000060093 -0.000000199 0.000022970 8 8 0.001112760 -0.000023967 -0.000568339 9 8 0.001112250 0.000024213 -0.000569137 10 6 -0.000915050 0.000010119 0.000404910 11 1 -0.000086681 0.000000342 0.000039840 12 6 -0.000863138 0.000001940 0.000376654 13 1 -0.000071110 0.000001963 0.000022284 14 1 -0.000063296 -0.000002129 0.000035679 15 6 -0.000857395 -0.000001673 0.000372526 16 6 0.000286916 0.000000347 0.000398217 17 1 -0.000088822 0.000000054 -0.000020269 18 1 0.000012682 0.000000041 0.000160198 19 1 0.000152665 -0.000004118 -0.000084194 20 1 0.000152731 0.000004027 -0.000084149 21 1 -0.000070272 -0.000002501 0.000020611 22 1 -0.000061564 0.000002849 0.000035777 23 1 -0.000087226 -0.000000309 0.000040120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421162 RMS 0.000447779 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 = 0.000000047 at pt 46 Maximum DWI gradient std dev = 0.011523677 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.23307 # 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 -0.952400 0.732431 1.479826 2 6 0 -0.952824 -0.733090 1.479637 3 6 0 -1.561070 -1.429258 0.509946 4 6 0 1.203726 -0.665307 -1.242016 5 6 0 1.203747 0.665328 -1.242025 6 1 0 -0.432454 -1.251408 2.281316 7 1 0 -0.431565 1.250245 2.281529 8 8 0 1.931757 -1.148199 -0.162019 9 8 0 1.931805 1.148212 -0.162042 10 6 0 -1.560462 1.429191 0.510447 11 1 0 -1.539227 2.517646 0.521286 12 6 0 -2.303344 0.780369 -0.633748 13 1 0 -3.338973 1.149894 -0.627293 14 1 0 -1.882832 1.153868 -1.578188 15 6 0 -2.303051 -0.779731 -0.634434 16 6 0 2.632025 -0.000004 0.310593 17 1 0 2.649559 0.000006 1.402914 18 1 0 3.656752 -0.000028 -0.103281 19 1 0 0.728671 1.394448 -1.878031 20 1 0 0.728642 -1.394422 -1.878020 21 1 0 -3.338544 -1.149626 -0.629467 22 1 0 -1.881326 -1.152265 -1.578722 23 1 0 -1.540384 -2.517728 0.520473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465521 0.000000 3 C 2.446231 1.339744 0.000000 4 C 3.743123 3.473139 3.361115 0.000000 5 C 3.473031 3.743503 3.885989 1.330634 0.000000 6 H 2.201897 1.087258 2.107880 3.928673 4.331855 7 H 1.087257 2.201900 3.405000 4.331153 3.928334 8 O 3.814549 3.344870 3.567965 1.389103 2.232777 9 O 3.344733 3.815166 4.392618 2.232777 1.389104 10 C 1.339742 2.446224 2.858449 3.885715 3.360877 11 H 2.109540 3.439417 3.946981 4.556776 3.750234 12 C 2.508893 2.929310 2.596432 3.841811 3.561309 13 H 3.210912 3.698444 3.332608 4.930411 4.609664 14 H 3.224091 3.711579 3.337121 3.598507 3.143031 15 C 2.929332 2.508901 1.510638 3.560862 3.841223 16 C 3.840790 3.841253 4.434474 2.212071 2.212073 17 H 3.676475 3.677020 4.535370 3.086864 3.086864 18 H 4.928185 4.928611 5.444669 2.785076 2.785081 19 H 3.813065 4.315991 4.349559 2.207438 1.077876 20 H 4.315615 3.812944 3.308531 1.077875 2.207438 21 H 3.699316 3.211460 2.129758 4.608904 4.929674 22 H 3.710755 3.223567 2.131156 3.141345 3.596482 23 H 3.439421 2.109539 1.088717 3.750729 4.557246 6 7 8 9 10 6 H 0.000000 7 H 2.501654 0.000000 8 O 3.401475 4.160378 0.000000 9 O 4.161478 3.401024 2.296411 0.000000 10 C 3.404995 2.107881 4.392122 3.567508 0.000000 11 H 4.304466 2.435504 5.094414 3.793461 1.088716 12 C 4.015713 3.496167 4.677391 4.277184 1.510638 13 H 4.761734 4.113921 5.768735 5.291272 2.129686 14 H 4.773335 4.124668 4.675055 4.069024 2.131226 15 C 3.496171 4.015732 4.276978 4.676978 2.596445 16 C 3.852375 3.851402 1.425513 1.425515 4.433902 17 H 3.440411 3.439242 2.069451 2.069453 4.534682 18 H 4.896311 4.895389 2.073006 2.073006 5.444139 19 H 5.064478 4.320750 3.295021 2.110161 3.308498 20 H 4.320726 5.063812 2.110159 3.295021 4.349432 21 H 4.114411 4.762752 5.290990 5.768459 3.333358 22 H 4.124192 4.772358 4.067759 4.673237 3.336390 23 H 2.435497 4.304465 3.794360 5.095197 3.946982 11 12 13 14 15 11 H 0.000000 12 C 2.221736 0.000000 13 H 2.535561 1.099599 0.000000 14 H 2.527003 1.099227 1.739127 0.000000 15 C 3.576564 1.560100 2.190123 2.192273 0.000000 16 C 4.876709 5.085138 6.152618 5.028205 5.084882 17 H 4.966055 5.411858 6.427013 5.546254 5.411758 18 H 5.807492 6.034332 7.108944 5.847549 6.034013 19 H 3.487356 3.334434 4.262614 2.639646 3.932547 20 H 5.119001 3.933303 4.958160 3.661077 3.333994 21 H 4.243897 2.190100 2.299521 2.885352 1.099587 22 H 4.242088 2.192294 2.886154 2.306134 1.099234 23 H 5.035374 3.576559 4.243081 4.242907 2.221734 16 17 18 19 20 16 C 0.000000 17 H 1.092462 0.000000 18 H 1.105150 1.811922 0.000000 19 H 3.218280 4.049553 3.697021 0.000000 20 H 3.218275 4.049553 3.697007 2.788870 0.000000 21 H 6.152482 6.427254 7.108629 4.957162 4.261550 22 H 5.026684 5.544980 5.845929 3.658882 2.638210 23 H 4.877702 4.967223 5.808451 5.119233 3.487558 21 22 23 21 H 0.000000 22 H 1.739131 0.000000 23 H 2.535240 2.527320 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7915945 0.7963055 0.7638917 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.7892551756 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000414 0.000000 0.000350 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523588865 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-02 5.05D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.44D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.06D-10 3.25D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.22D-13 9.24D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.51D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678919 0.000003211 0.000265701 2 6 -0.000682469 -0.000003563 0.000267675 3 6 -0.000828111 -0.000008131 0.000365080 4 6 0.001294134 -0.000001395 -0.000720938 5 6 0.001293873 0.000000692 -0.000721263 6 1 -0.000056581 0.000000143 0.000022127 7 1 -0.000055881 -0.000000196 0.000021712 8 8 0.001015115 -0.000019149 -0.000514307 9 8 0.001014504 0.000019373 -0.000515131 10 6 -0.000824327 0.000008113 0.000363259 11 1 -0.000077136 0.000000321 0.000035217 12 6 -0.000785341 0.000001848 0.000342199 13 1 -0.000064857 0.000001525 0.000021417 14 1 -0.000058863 -0.000001556 0.000031912 15 6 -0.000778418 -0.000001560 0.000337265 16 6 0.000263476 0.000000365 0.000343369 17 1 -0.000078165 0.000000055 -0.000024716 18 1 0.000006432 0.000000047 0.000143314 19 1 0.000139933 -0.000004127 -0.000075468 20 1 0.000140006 0.000004029 -0.000075421 21 1 -0.000063853 -0.000002181 0.000019411 22 1 -0.000056767 0.000002420 0.000032025 23 1 -0.000077784 -0.000000281 0.000035560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294134 RMS 0.000407132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 69 Maximum DWI gradient std dev = 0.012257745 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.49868 # 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 -0.960424 0.732484 1.482977 2 6 0 -0.960897 -0.733147 1.482815 3 6 0 -1.570750 -1.429354 0.514201 4 6 0 1.218860 -0.665287 -1.250530 5 6 0 1.218877 0.665299 -1.250543 6 1 0 -0.440470 -1.251417 2.284511 7 1 0 -0.439465 1.250245 2.284656 8 8 0 1.940591 -1.148485 -0.166548 9 8 0 1.940633 1.148500 -0.166579 10 6 0 -1.570090 1.429287 0.514677 11 1 0 -1.549890 2.517748 0.526125 12 6 0 -2.312554 0.780381 -0.629731 13 1 0 -3.348098 1.150132 -0.624168 14 1 0 -1.890946 1.153684 -1.573785 15 6 0 -2.312166 -0.779737 -0.630483 16 6 0 2.634982 0.000001 0.314477 17 1 0 2.639166 0.000014 1.407010 18 1 0 3.664770 -0.000022 -0.086454 19 1 0 0.747451 1.394436 -1.889310 20 1 0 0.747434 -1.394426 -1.889293 21 1 0 -3.347528 -1.149980 -0.626668 22 1 0 -1.889090 -1.151948 -1.574321 23 1 0 -1.551154 -2.517830 0.525368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465631 0.000000 3 C 2.446338 1.339716 0.000000 4 C 3.764984 3.496730 3.388214 0.000000 5 C 3.496570 3.765410 3.909464 1.330587 0.000000 6 H 2.201970 1.087274 2.107888 3.948852 4.350154 7 H 1.087274 2.201973 3.405080 4.349350 3.948404 8 O 3.830778 3.363262 3.587732 1.389025 2.232875 9 O 3.363069 3.831444 4.408923 2.232875 1.389026 10 C 1.339714 2.446330 2.858641 3.909148 3.387922 11 H 2.109551 3.439548 3.947176 4.577576 3.775472 12 C 2.508802 2.929265 2.596494 3.866036 3.587430 13 H 3.211773 3.699304 3.332957 4.954310 4.635156 14 H 3.222899 3.710516 3.336810 3.617188 3.164491 15 C 2.929289 2.508810 1.510629 3.586879 3.865342 16 C 3.850828 3.851346 4.446474 2.212974 2.212976 17 H 3.674144 3.674742 4.534710 3.085841 3.085841 18 H 4.938836 4.939319 5.460260 2.789288 2.789292 19 H 3.837622 4.337775 4.373181 2.207426 1.077918 20 H 4.337365 3.837551 3.339459 1.077917 2.207426 21 H 3.700343 3.212425 2.129923 4.634224 4.953434 22 H 3.709526 3.222270 2.130780 3.162441 3.614786 23 H 3.439552 2.109550 1.088709 3.776070 4.578126 6 7 8 9 10 6 H 0.000000 7 H 2.501663 0.000000 8 O 3.418733 4.174563 0.000000 9 O 4.175774 3.418153 2.296985 0.000000 10 C 3.405074 2.107889 4.408385 3.587217 0.000000 11 H 4.304572 2.435578 5.109258 3.812930 1.088709 12 C 4.015683 3.496124 4.693006 4.294138 1.510629 13 H 4.762579 4.114782 5.784746 5.308490 2.129838 14 H 4.772299 4.123553 4.686254 4.081820 2.130863 15 C 3.496129 4.015703 4.293850 4.692505 2.596508 16 C 3.860762 3.859657 1.425687 1.425688 4.445849 17 H 3.438058 3.436759 2.069575 2.069578 4.533974 18 H 4.903106 4.902048 2.073204 2.073203 5.459674 19 H 5.082566 4.341838 3.295139 2.109969 3.339366 20 H 4.341913 5.081818 2.109967 3.295139 4.373025 21 H 4.115366 4.763792 5.308099 5.784404 3.333852 22 H 4.122982 4.771127 4.080232 4.684077 3.335933 23 H 2.435571 4.304572 3.813939 5.110121 3.947177 11 12 13 14 15 11 H 0.000000 12 C 2.221734 0.000000 13 H 2.535173 1.099591 0.000000 14 H 2.527175 1.099248 1.739275 0.000000 15 C 3.576621 1.560119 2.190341 2.192114 0.000000 16 C 4.888457 5.096924 6.164504 5.037911 5.096588 17 H 4.966200 5.410806 6.426181 5.544188 5.410645 18 H 5.822981 6.052485 7.126873 5.865933 6.052081 19 H 3.517661 3.365596 4.293459 2.668081 3.958905 20 H 5.139753 3.959774 4.984848 3.681503 3.365055 21 H 4.244133 2.190313 2.300113 2.885399 1.099577 22 H 4.241887 2.192138 2.886360 2.305633 1.099257 23 H 5.035578 3.576615 4.243158 4.242867 2.221732 16 17 18 19 20 16 C 0.000000 17 H 1.092542 0.000000 18 H 1.105082 1.811711 0.000000 19 H 3.219302 4.048300 3.702102 0.000000 20 H 3.219296 4.048300 3.702086 2.788863 0.000000 21 H 6.164303 6.426417 7.126469 4.983690 4.292166 22 H 5.036047 5.542604 5.863961 3.678945 2.666320 23 H 4.889548 4.967455 5.824048 5.140047 3.517973 21 22 23 21 H 0.000000 22 H 1.739280 0.000000 23 H 2.534790 2.527554 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7880742 0.7894811 0.7581714 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 614.7079510983 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000414 0.000000 0.000343 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523841857 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-02 5.07D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.43D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-10 3.13D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.24D-13 9.22D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.50D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000627023 0.000002447 0.000248940 2 6 -0.000631361 -0.000002796 0.000251393 3 6 -0.000746151 -0.000006441 0.000327783 4 6 0.001175997 -0.000001742 -0.000648334 5 6 0.001175664 0.000000935 -0.000648656 6 1 -0.000052635 0.000000141 0.000020921 7 1 -0.000051778 -0.000000194 0.000020409 8 8 0.000923332 -0.000014907 -0.000463845 9 8 0.000922592 0.000015100 -0.000464713 10 6 -0.000741554 0.000006451 0.000325498 11 1 -0.000068546 0.000000297 0.000031081 12 6 -0.000712870 0.000001781 0.000310166 13 1 -0.000059019 0.000001121 0.000020446 14 1 -0.000054659 -0.000001073 0.000028532 15 6 -0.000704353 -0.000001456 0.000304140 16 6 0.000242623 0.000000386 0.000293387 17 1 -0.000068226 0.000000056 -0.000028179 18 1 0.000001317 0.000000053 0.000127488 19 1 0.000127881 -0.000004094 -0.000067334 20 1 0.000127964 0.000003986 -0.000067285 21 1 -0.000057788 -0.000001935 0.000017988 22 1 -0.000052072 0.000002130 0.000028666 23 1 -0.000069335 -0.000000247 0.000031509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175997 RMS 0.000369346 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 = 0.000000047 at pt 35 Maximum DWI gradient std dev = 0.012999819 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.76429 # 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 -0.968595 0.732532 1.486228 2 6 0 -0.969134 -0.733199 1.486103 3 6 0 -1.580377 -1.429439 0.518422 4 6 0 1.234024 -0.665271 -1.258985 5 6 0 1.234035 0.665272 -1.259004 6 1 0 -0.448700 -1.251426 2.287845 7 1 0 -0.447539 1.250245 2.287897 8 8 0 1.949449 -1.148754 -0.171052 9 8 0 1.949482 1.148771 -0.171092 10 6 0 -1.579647 1.429373 0.518861 11 1 0 -1.560346 2.517838 0.530838 12 6 0 -2.321778 0.780394 -0.625713 13 1 0 -3.357255 1.150324 -0.620877 14 1 0 -1.899250 1.153551 -1.569436 15 6 0 -2.321259 -0.779744 -0.626555 16 6 0 2.637999 0.000006 0.318129 17 1 0 2.629136 0.000024 1.410711 18 1 0 3.672568 -0.000014 -0.070105 19 1 0 0.766322 1.394427 -1.900537 20 1 0 0.766321 -1.394437 -1.900513 21 1 0 -3.356490 -1.150331 -0.623823 22 1 0 -1.896911 -1.151634 -1.569975 23 1 0 -1.561753 -2.517919 0.530159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465732 0.000000 3 C 2.446436 1.339692 0.000000 4 C 3.787029 3.520516 3.415256 0.000000 5 C 3.520285 3.787518 3.932934 1.330543 0.000000 6 H 2.202038 1.087290 2.107899 3.969274 4.368691 7 H 1.087289 2.202041 3.405153 4.367749 3.968676 8 O 3.847181 3.381860 3.607468 1.388952 2.232968 9 O 3.381589 3.847913 4.425212 2.232968 1.388952 10 C 1.339690 2.446426 2.858812 3.932559 3.414888 11 H 2.109563 3.439667 3.947347 4.598277 3.800540 12 C 2.508723 2.929228 2.596552 3.890335 3.613602 13 H 3.212497 3.700020 3.333238 4.978294 4.660732 14 H 3.221872 3.709618 3.336565 3.636193 3.186261 15 C 2.929254 2.508731 1.510623 3.612908 3.889495 16 C 3.861162 3.861756 4.458489 2.213827 2.213829 17 H 3.672321 3.672989 4.534263 3.084839 3.084840 18 H 4.949666 4.950227 5.475678 2.793296 2.793301 19 H 3.862411 4.359809 4.396882 2.207417 1.077956 20 H 4.359353 3.862411 3.370380 1.077955 2.207418 21 H 3.701288 3.213294 2.130071 4.659563 4.977227 22 H 3.708400 3.221098 2.130439 3.183711 3.633273 23 H 3.439671 2.109562 1.088703 3.801277 4.598939 6 7 8 9 10 6 H 0.000000 7 H 2.501671 0.000000 8 O 3.436253 4.188935 0.000000 9 O 4.190298 3.435496 2.297526 0.000000 10 C 3.405147 2.107900 4.424617 3.606872 0.000000 11 H 4.304669 2.435649 5.123984 3.832224 1.088702 12 C 4.015660 3.496091 4.708684 4.311154 1.510623 13 H 4.763271 4.115506 5.800794 5.325764 2.129967 14 H 4.771438 4.122600 4.697720 4.094890 2.130542 15 C 3.496096 4.015683 4.310753 4.708062 2.596568 16 C 3.869570 3.868285 1.425850 1.425852 4.457793 17 H 3.436359 3.434885 2.069696 2.069698 4.533463 18 H 4.910276 4.909033 2.073387 2.073387 5.475015 19 H 5.100917 4.363167 3.295251 2.109786 3.370205 20 H 4.363379 5.100057 2.109784 3.295251 4.396686 21 H 4.116220 4.764753 5.325222 5.800360 3.334333 22 H 4.121898 4.769998 4.092857 4.695049 3.335490 23 H 2.435641 4.304668 3.833386 5.124953 3.947349 11 12 13 14 15 11 H 0.000000 12 C 2.221734 0.000000 13 H 2.534842 1.099584 0.000000 14 H 2.527308 1.099268 1.739412 0.000000 15 C 3.576673 1.560138 2.190544 2.191973 0.000000 16 C 4.900084 5.108740 6.176409 5.047791 5.108294 17 H 4.966419 5.409949 6.425528 5.542398 5.409704 18 H 5.838159 6.070414 7.144581 5.884205 6.069891 19 H 3.547819 3.396848 4.324465 2.696835 3.985373 20 H 5.160499 3.986398 5.011703 3.702314 3.396170 21 H 4.244389 2.190510 2.300657 2.885413 1.099567 22 H 4.241665 2.192003 2.886590 2.305187 1.099279 23 H 5.035757 3.576667 4.243197 4.242864 2.221731 16 17 18 19 20 16 C 0.000000 17 H 1.092618 0.000000 18 H 1.105016 1.811509 0.000000 19 H 3.220258 4.047073 3.706915 0.000000 20 H 3.220252 4.047074 3.706897 2.788864 0.000000 21 H 6.176119 6.425758 7.144053 5.010326 4.322858 22 H 5.045455 5.540389 5.881746 3.699258 2.694627 23 H 4.901308 4.967792 5.839373 5.160879 3.548283 21 22 23 21 H 0.000000 22 H 1.739418 0.000000 23 H 2.534374 2.527772 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846093 0.7827102 0.7524757 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 613.6343444703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000413 0.000000 0.000335 Rot= 1.000000 0.000000 0.000062 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524070996 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-02 5.09D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.43D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.04D-10 2.97D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-13 9.13D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.50D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577516 0.000001818 0.000232304 2 6 -0.000582951 -0.000002166 0.000235420 3 6 -0.000672215 -0.000005075 0.000294422 4 6 0.001067040 -0.000002196 -0.000581990 5 6 0.001066611 0.000001252 -0.000582310 6 1 -0.000048896 0.000000141 0.000019724 7 1 -0.000047821 -0.000000194 0.000019079 8 8 0.000837688 -0.000011223 -0.000417184 9 8 0.000836775 0.000011374 -0.000418115 10 6 -0.000666482 0.000005124 0.000291489 11 1 -0.000060827 0.000000271 0.000027381 12 6 -0.000645985 0.000001714 0.000280728 13 1 -0.000053636 0.000000728 0.000019473 14 1 -0.000050704 -0.000000645 0.000025482 15 6 -0.000635254 -0.000001332 0.000273183 16 6 0.000223931 0.000000415 0.000248576 17 1 -0.000059120 0.000000058 -0.000030702 18 1 -0.000002766 0.000000062 0.000112865 19 1 0.000116683 -0.000004071 -0.000059918 20 1 0.000116783 0.000003949 -0.000059865 21 1 -0.000052089 -0.000001761 0.000016383 22 1 -0.000047439 0.000001967 0.000025646 23 1 -0.000061811 -0.000000208 0.000027928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067040 RMS 0.000334498 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 = 0.000000050 at pt 37 Maximum DWI gradient std dev = 0.013742043 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.02990 # 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 -0.976906 0.732577 1.489574 2 6 0 -0.977538 -0.733248 1.489502 3 6 0 -1.589965 -1.429515 0.522616 4 6 0 1.249220 -0.665260 -1.267386 5 6 0 1.249224 0.665245 -1.267411 6 1 0 -0.457155 -1.251435 2.291323 7 1 0 -0.455774 1.250242 2.291243 8 8 0 1.958321 -1.149007 -0.175526 9 8 0 1.958343 1.149026 -0.175577 10 6 0 -1.589139 1.429450 0.523005 11 1 0 -1.570604 2.517917 0.535431 12 6 0 -2.331018 0.780408 -0.621692 13 1 0 -3.366448 1.150459 -0.617412 14 1 0 -1.907750 1.153480 -1.565138 15 6 0 -2.330313 -0.779749 -0.622661 16 6 0 2.641083 0.000012 0.321543 17 1 0 2.619500 0.000035 1.414021 18 1 0 3.680159 -0.000003 -0.054270 19 1 0 0.785281 1.394420 -1.911711 20 1 0 0.785303 -1.394456 -1.911681 21 1 0 -3.365408 -1.150694 -0.620988 22 1 0 -1.904731 -1.151309 -1.565679 23 1 0 -1.572212 -2.517997 0.534864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465825 0.000000 3 C 2.446526 1.339673 0.000000 4 C 3.809254 3.544504 3.442262 0.000000 5 C 3.544172 3.809832 3.956413 1.330505 0.000000 6 H 2.202100 1.087305 2.107912 3.989954 4.387479 7 H 1.087304 2.202104 3.405221 4.386342 3.989142 8 O 3.863739 3.400653 3.627179 1.388883 2.233057 9 O 3.400272 3.864562 4.441491 2.233056 1.388883 10 C 1.339671 2.446515 2.858965 3.955956 3.441787 11 H 2.109574 3.439775 3.947499 4.618892 3.825448 12 C 2.508655 2.929198 2.596605 3.914713 3.639828 13 H 3.213086 3.700585 3.333439 5.002369 4.686401 14 H 3.221008 3.708890 3.336400 3.655535 3.208348 15 C 2.929228 2.508665 1.510619 3.638933 3.913668 16 C 3.871795 3.872495 4.470542 2.214625 2.214628 17 H 3.671030 3.671796 4.534073 3.083866 3.083867 18 H 4.960684 4.961353 5.490948 2.797085 2.797090 19 H 3.887426 4.382095 4.420673 2.207413 1.077990 20 H 4.381574 3.887525 3.401313 1.077990 2.207414 21 H 3.702178 3.214087 2.130204 4.684898 5.001032 22 H 3.707352 3.220031 2.130130 3.205094 3.651885 23 H 3.439780 2.109573 1.088696 3.826385 4.619710 6 7 8 9 10 6 H 0.000000 7 H 2.501678 0.000000 8 O 3.454035 4.203475 0.000000 9 O 4.205049 3.453028 2.298034 0.000000 10 C 3.405214 2.107914 4.440817 3.626470 0.000000 11 H 4.304757 2.435718 5.138590 3.851345 1.088695 12 C 4.015644 3.496065 4.724419 4.328223 1.510619 13 H 4.763803 4.116097 5.816870 5.343091 2.130073 14 H 4.770758 4.121805 4.709457 4.108233 2.130261 15 C 3.496071 4.015670 4.327663 4.723625 2.596623 16 C 3.878819 3.877282 1.426004 1.426006 4.469749 17 H 3.435352 3.433634 2.069810 2.069814 4.533186 18 H 4.917851 4.916349 2.073557 2.073556 5.490181 19 H 5.119540 4.384727 3.295358 2.109611 3.401020 20 H 4.385134 5.118522 2.109609 3.295358 4.420420 21 H 4.116994 4.765665 5.342334 5.816308 3.334815 22 H 4.120918 4.768939 4.105570 4.706089 3.335043 23 H 2.435709 4.304756 3.852720 5.139709 3.947501 11 12 13 14 15 11 H 0.000000 12 C 2.221733 0.000000 13 H 2.534569 1.099578 0.000000 14 H 2.527398 1.099286 1.739538 0.000000 15 C 3.576721 1.560158 2.190732 2.191848 0.000000 16 C 4.911608 5.120595 6.188343 5.057859 5.119993 17 H 4.966751 5.409319 6.425089 5.540922 5.408955 18 H 5.853049 6.088125 7.162078 5.902371 6.087434 19 H 3.577840 3.428189 4.355638 2.725909 4.011931 20 H 5.181246 4.013174 5.038726 3.723521 3.427317 21 H 4.244682 2.190689 2.301156 2.885377 1.099557 22 H 4.241405 2.191886 2.886861 2.304791 1.099300 23 H 5.035914 3.576714 4.243182 4.242916 2.221731 16 17 18 19 20 16 C 0.000000 17 H 1.092691 0.000000 18 H 1.104950 1.811319 0.000000 19 H 3.221148 4.045882 3.711445 0.000000 20 H 3.221141 4.045884 3.711424 2.788876 0.000000 21 H 6.187926 6.425307 7.161374 5.037042 4.353586 22 H 5.054856 5.538310 5.899226 3.719763 2.723072 23 H 4.913017 4.968285 5.854466 5.181748 3.578520 21 22 23 21 H 0.000000 22 H 1.739546 0.000000 23 H 2.533982 2.527981 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7811992 0.7759935 0.7468055 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 612.5684791794 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000411 0.000000 0.000326 Rot= 1.000000 -0.000001 0.000059 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524278268 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-10 2.97D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-13 8.96D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.51D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530538 0.000001315 0.000215931 2 6 -0.000537531 -0.000001668 0.000219986 3 6 -0.000606280 -0.000004018 0.000265082 4 6 0.000967611 -0.000002649 -0.000522132 5 6 0.000967054 0.000001521 -0.000522447 6 1 -0.000045410 0.000000142 0.000018570 7 1 -0.000044024 -0.000000197 0.000017737 8 8 0.000758287 -0.000008067 -0.000374524 9 8 0.000757130 0.000008160 -0.000375537 10 6 -0.000598917 0.000004118 0.000261222 11 1 -0.000053942 0.000000242 0.000024109 12 6 -0.000584863 0.000001634 0.000254053 13 1 -0.000048733 0.000000326 0.000018553 14 1 -0.000047029 -0.000000226 0.000022740 15 6 -0.000570986 -0.000001170 0.000244355 16 6 0.000206782 0.000000456 0.000209208 17 1 -0.000050945 0.000000060 -0.000032370 18 1 -0.000005963 0.000000073 0.000099584 19 1 0.000106457 -0.000004100 -0.000053258 20 1 0.000106584 0.000003959 -0.000053202 21 1 -0.000046736 -0.000001670 0.000014567 22 1 -0.000042804 0.000001921 0.000022949 23 1 -0.000055207 -0.000000163 0.000024825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967611 RMS 0.000302642 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 = 0.000000051 at pt 42 Maximum DWI gradient std dev = 0.014480131 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29552 # 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 -0.985341 0.732618 1.493007 2 6 0 -0.986106 -0.733294 1.493012 3 6 0 -1.599535 -1.429581 0.526799 4 6 0 1.264455 -0.665253 -1.275740 5 6 0 1.264448 0.665218 -1.275771 6 1 0 -0.465845 -1.251445 2.294954 7 1 0 -0.464144 1.250238 2.294682 8 8 0 1.967196 -1.149244 -0.179963 9 8 0 1.967201 1.149263 -0.180027 10 6 0 -1.598568 1.429519 0.527112 11 1 0 -1.580673 2.517986 0.539912 12 6 0 -2.340275 0.780424 -0.617662 13 1 0 -3.375686 1.150521 -0.613756 14 1 0 -1.916463 1.153489 -1.560884 15 6 0 -2.339301 -0.779754 -0.618816 16 6 0 2.644235 0.000020 0.324721 17 1 0 2.610270 0.000049 1.416953 18 1 0 3.687552 0.000011 -0.038963 19 1 0 0.804337 1.394412 -1.922845 20 1 0 0.804391 -1.394483 -1.922807 21 1 0 -3.374248 -1.151086 -0.618245 22 1 0 -1.912456 -1.150949 -1.561429 23 1 0 -1.582573 -2.518065 0.539510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465912 0.000000 3 C 2.446609 1.339656 0.000000 4 C 3.831656 3.568704 3.469263 0.000000 5 C 3.568224 3.832361 3.979930 1.330471 0.000000 6 H 2.202158 1.087319 2.107928 4.010913 4.406539 7 H 1.087318 2.202162 3.405284 4.405120 4.009790 8 O 3.880426 3.419628 3.646871 1.388819 2.233141 9 O 3.419085 3.881380 4.457763 2.233139 1.388818 10 C 1.339654 2.446597 2.859101 3.979353 3.468631 11 H 2.109586 3.439874 3.947635 4.639436 3.850217 12 C 2.508596 2.929174 2.596654 3.939179 3.666116 13 H 3.213540 3.700989 3.333542 5.026547 4.712178 14 H 3.220306 3.708342 3.336333 3.675238 3.230773 15 C 2.929210 2.508608 1.510617 3.664932 3.937835 16 C 3.882707 3.883560 4.482654 2.215368 2.215372 17 H 3.670267 3.671171 4.534167 3.082928 3.082929 18 H 4.971878 4.972702 5.506097 2.800641 2.800647 19 H 3.912667 4.404645 4.444580 2.207413 1.078021 20 H 4.404030 3.912911 3.432297 1.078021 2.207413 21 H 3.703052 3.214837 2.130326 4.710191 5.024818 22 H 3.706338 3.219033 2.129848 3.226498 3.670529 23 H 3.439881 2.109584 1.088690 3.851443 4.640481 6 7 8 9 10 6 H 0.000000 7 H 2.501683 0.000000 8 O 3.472081 4.218151 0.000000 9 O 4.220029 3.470709 2.298507 0.000000 10 C 3.405275 2.107929 4.456977 3.645998 0.000000 11 H 4.304838 2.435784 5.153074 3.870287 1.088689 12 C 4.015633 3.496047 4.740201 4.345333 1.510616 13 H 4.764159 4.116556 5.832964 5.360463 2.130157 14 H 4.770271 4.121163 4.721475 4.121848 2.130019 15 C 3.496053 4.015663 4.344540 4.739157 2.596676 16 C 3.888520 3.886620 1.426147 1.426150 4.481719 17 H 3.435055 3.432987 2.069918 2.069922 4.533158 18 H 4.925852 4.923977 2.073714 2.073713 5.505179 19 H 5.138458 4.406514 3.295460 2.109446 3.431833 20 H 4.407207 5.137212 2.109445 3.295459 4.444244 21 H 4.117719 4.766571 5.359394 5.832214 3.335327 22 H 4.120009 4.767903 4.118270 4.717096 3.334568 23 H 2.435773 4.304837 3.871972 5.154408 3.947636 11 12 13 14 15 11 H 0.000000 12 C 2.221732 0.000000 13 H 2.534360 1.099574 0.000000 14 H 2.527440 1.099301 1.739653 0.000000 15 C 3.576766 1.560178 2.190908 2.191737 0.000000 16 C 4.923039 5.132490 6.200310 5.068132 5.131661 17 H 4.967214 5.408931 6.424876 5.539788 5.408392 18 H 5.867665 6.105623 7.179372 5.920451 6.104688 19 H 3.607751 3.459635 4.387002 2.755325 4.038558 20 H 5.202012 4.040118 5.065936 3.745156 3.458481 21 H 4.245036 2.190851 2.301612 2.885267 1.099546 22 H 4.241085 2.191786 2.887194 2.304441 1.099319 23 H 5.036052 3.576757 4.243089 4.243047 2.221730 16 17 18 19 20 16 C 0.000000 17 H 1.092761 0.000000 18 H 1.104887 1.811141 0.000000 19 H 3.221972 4.044736 3.715681 0.000000 20 H 3.221963 4.044739 3.715655 2.788894 0.000000 21 H 6.199707 6.425075 7.178412 5.063804 4.384307 22 H 5.064161 5.536299 5.916308 3.740381 2.751575 23 H 4.924712 4.968977 5.869374 5.202692 3.608745 21 22 23 21 H 0.000000 22 H 1.739664 0.000000 23 H 2.533600 2.528196 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7778407 0.7693333 0.7411639 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 611.5105866109 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000409 0.000000 0.000318 Rot= 1.000000 -0.000001 0.000056 -0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524465669 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-02 5.12D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.07D-10 3.02D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.36D-13 8.75D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.53D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485971 0.000000905 0.000199907 2 6 -0.000495240 -0.000001270 0.000205339 3 6 -0.000548041 -0.000003248 0.000239641 4 6 0.000877716 -0.000002994 -0.000468750 5 6 0.000876992 0.000001621 -0.000469057 6 1 -0.000042213 0.000000144 0.000017496 7 1 -0.000040371 -0.000000200 0.000016391 8 8 0.000685084 -0.000005393 -0.000335983 9 8 0.000683578 0.000005411 -0.000337103 10 6 -0.000538277 0.000003410 0.000234416 11 1 -0.000047836 0.000000213 0.000021244 12 6 -0.000529690 0.000001530 0.000230366 13 1 -0.000044336 -0.000000111 0.000017773 14 1 -0.000043720 0.000000238 0.000020302 15 6 -0.000511216 -0.000000959 0.000217532 16 6 0.000190514 0.000000514 0.000175364 17 1 -0.000043780 0.000000062 -0.000033317 18 1 -0.000008461 0.000000089 0.000087748 19 1 0.000097196 -0.000004188 -0.000047318 20 1 0.000097370 0.000004023 -0.000047256 21 1 -0.000041679 -0.000001683 0.000012480 22 1 -0.000038105 0.000001997 0.000020579 23 1 -0.000049513 -0.000000110 0.000022207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877716 RMS 0.000273733 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 = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.015212184 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.56113 # 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 -0.993873 0.732656 1.496514 2 6 0 -0.994838 -0.733337 1.496636 3 6 0 -1.609110 -1.429641 0.530989 4 6 0 1.279737 -0.665253 -1.284058 5 6 0 1.279713 0.665189 -1.284096 6 1 0 -0.474788 -1.251455 2.298754 7 1 0 -0.472611 1.250231 2.298193 8 8 0 1.976056 -1.149463 -0.184361 9 8 0 1.976037 1.149483 -0.184441 10 6 0 -1.607933 1.429584 0.531187 11 1 0 -1.590557 2.518050 0.544287 12 6 0 -2.349560 0.780442 -0.613611 13 1 0 -3.384990 1.150480 -0.609862 14 1 0 -1.925435 1.153606 -1.556668 15 6 0 -2.348184 -0.779756 -0.615038 16 6 0 2.647443 0.000030 0.327675 17 1 0 2.601424 0.000066 1.419531 18 1 0 3.694748 0.000031 -0.024172 19 1 0 0.823502 1.394399 -1.933954 20 1 0 0.823602 -1.394518 -1.933909 21 1 0 -3.382955 -1.151540 -0.615712 22 1 0 -1.919953 -1.150519 -1.557215 23 1 0 -1.592890 -2.518125 0.544136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465993 0.000000 3 C 2.446688 1.339643 0.000000 4 C 3.854222 3.593131 3.496301 0.000000 5 C 3.592427 3.855117 4.003517 1.330442 0.000000 6 H 2.202211 1.087333 2.107944 4.032187 4.425902 7 H 1.087331 2.202217 3.405342 4.424062 4.030596 8 O 3.897203 3.438768 3.666557 1.388759 2.233220 9 O 3.437982 3.898350 4.474037 2.233217 1.388758 10 C 1.339640 2.446672 2.859225 4.002761 3.495433 11 H 2.109597 3.439966 3.947757 4.659919 3.874858 12 C 2.508545 2.929154 2.596699 3.963752 3.692486 13 H 3.213851 3.701206 3.333514 5.050852 4.738096 14 H 3.219772 3.707996 3.336397 3.695361 3.253586 15 C 2.929198 2.508559 1.510616 3.690868 3.961962 16 C 3.893856 3.894935 4.494835 2.216057 2.216061 17 H 3.669983 3.671094 4.534553 3.082028 3.082030 18 H 4.983211 4.984266 5.521148 2.803960 2.803968 19 H 3.938130 4.427479 4.468641 2.207416 1.078050 20 H 4.426724 3.938595 3.463387 1.078050 2.207416 21 H 3.703971 3.215589 2.130444 4.735384 5.048536 22 H 3.705298 3.218056 2.129585 3.247786 3.689072 23 H 3.439974 2.109595 1.088684 3.876521 4.661305 6 7 8 9 10 6 H 0.000000 7 H 2.501688 0.000000 8 O 3.490401 4.232916 0.000000 9 O 4.235246 3.488481 2.298947 0.000000 10 C 3.405331 2.107946 4.473083 3.665437 0.000000 11 H 4.304911 2.435847 5.167427 3.889037 1.088684 12 C 4.015626 3.496033 4.756022 4.362473 1.510615 13 H 4.764306 4.116878 5.849068 5.377881 2.130217 14 H 4.770008 4.120679 4.733813 4.135761 2.129815 15 C 3.496040 4.015662 4.361332 4.754605 2.596726 16 C 3.898679 3.896240 1.426281 1.426286 4.493692 17 H 3.435465 3.432878 2.070018 2.070023 4.533361 18 H 4.934291 4.931862 2.073861 2.073859 5.520006 19 H 5.157705 4.428517 3.295557 2.109293 3.462663 20 H 4.429641 5.156118 2.109293 3.295556 4.468178 21 H 4.118438 4.767542 5.376343 5.848034 3.335908 22 H 4.119125 4.766820 4.130813 4.727924 3.334023 23 H 2.435835 4.304910 3.891185 5.169083 3.947759 11 12 13 14 15 11 H 0.000000 12 C 2.221732 0.000000 13 H 2.534226 1.099572 0.000000 14 H 2.527422 1.099313 1.739756 0.000000 15 C 3.576808 1.560199 2.191074 2.191637 0.000000 16 C 4.934368 5.144425 6.212308 5.078652 5.143255 17 H 4.967796 5.408780 6.424877 5.539032 5.407977 18 H 5.882007 6.122919 7.196475 5.938496 6.121618 19 H 3.637574 3.491213 4.418611 2.785136 4.065228 20 H 5.222816 4.067259 5.093365 3.767287 3.489639 21 H 4.245489 2.190996 2.302028 2.885041 1.099534 22 H 4.240662 2.191703 2.887630 2.304132 1.099338 23 H 5.036175 3.576796 4.242876 4.243298 2.221729 16 17 18 19 20 16 C 0.000000 17 H 1.092825 0.000000 18 H 1.104827 1.810976 0.000000 19 H 3.222731 4.043641 3.719621 0.000000 20 H 3.222720 4.043646 3.719588 2.788917 0.000000 21 H 6.211425 6.425045 7.195131 5.090565 4.414953 22 H 5.073232 5.534231 5.932862 3.760995 2.780023 23 H 4.936435 4.969897 5.884148 5.223766 3.639044 21 22 23 21 H 0.000000 22 H 1.739772 0.000000 23 H 2.533206 2.528437 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7745288 0.7627335 0.7355557 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 610.4610971494 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000405 0.000000 0.000309 Rot= 1.000000 -0.000001 0.000054 -0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524635110 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-02 5.14D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.41D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.09D-10 3.08D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-13 8.52D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.57D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443464 0.000000543 0.000184200 2 6 -0.000456156 -0.000000938 0.000191716 3 6 -0.000496832 -0.000002719 0.000217744 4 6 0.000796661 -0.000003261 -0.000421362 5 6 0.000795716 0.000001566 -0.000421639 6 1 -0.000039338 0.000000147 0.000016537 7 1 -0.000036809 -0.000000206 0.000015024 8 8 0.000617967 -0.000003151 -0.000301550 9 8 0.000615936 0.000003057 -0.000302824 10 6 -0.000483427 0.000002955 0.000210459 11 1 -0.000042389 0.000000181 0.000018718 12 6 -0.000480693 0.000001446 0.000209908 13 1 -0.000040484 -0.000000640 0.000017302 14 1 -0.000040915 0.000000798 0.000018173 15 6 -0.000455309 -0.000000729 0.000192376 16 6 0.000174570 0.000000609 0.000146878 17 1 -0.000037656 0.000000064 -0.000033766 18 1 -0.000010506 0.000000109 0.000077404 19 1 0.000088814 -0.000004317 -0.000042012 20 1 0.000089051 0.000004114 -0.000041942 21 1 -0.000036821 -0.000001828 0.000010047 22 1 -0.000033227 0.000002244 0.000018554 23 1 -0.000044688 -0.000000048 0.000020055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796661 RMS 0.000247571 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 = 0.000000046 at pt 47 Maximum DWI gradient std dev = 0.015979646 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.82674 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002464 0.732690 1.500076 2 6 0 -1.003738 -0.733378 1.500381 3 6 0 -1.618720 -1.429694 0.535211 4 6 0 1.295069 -0.665260 -1.292352 5 6 0 1.295021 0.665156 -1.292398 6 1 0 -0.484019 -1.251468 2.302749 7 1 0 -0.481106 1.250220 2.301739 8 8 0 1.984888 -1.149668 -0.188722 9 8 0 1.984835 1.149687 -0.188821 10 6 0 -1.617219 1.429644 0.535228 11 1 0 -1.600233 2.518108 0.548551 12 6 0 -2.358900 0.780464 -0.609513 13 1 0 -3.394409 1.150283 -0.605613 14 1 0 -1.934784 1.153888 -1.552481 15 6 0 -2.356902 -0.779754 -0.611361 16 6 0 2.650685 0.000044 0.330425 17 1 0 2.592911 0.000087 1.421783 18 1 0 3.701746 0.000059 -0.009850 19 1 0 0.842778 1.394378 -1.945055 20 1 0 0.842949 -1.394561 -1.945006 21 1 0 -3.391451 -1.152110 -0.613565 22 1 0 -1.927021 -1.149958 -1.553029 23 1 0 -1.603238 -2.518178 0.548791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466069 0.000000 3 C 2.446762 1.339631 0.000000 4 C 3.876929 3.617804 3.523423 0.000000 5 C 3.616754 3.878118 4.027212 1.330416 0.000000 6 H 2.202261 1.087345 2.107961 4.053830 4.445617 7 H 1.087343 2.202267 3.405397 4.443124 4.051512 8 O 3.914024 3.458070 3.686256 1.388705 2.233295 9 O 3.456908 3.915469 4.490326 2.233290 1.388702 10 C 1.339627 2.446741 2.859339 4.026176 3.522186 11 H 2.109608 3.440050 3.947868 4.680335 3.899362 12 C 2.508499 2.929135 2.596740 3.988468 3.718974 13 H 3.213987 3.701175 3.333292 5.075333 4.764218 14 H 3.219431 3.707908 3.336652 3.716035 3.276910 15 C 2.929191 2.508516 1.510616 3.716686 3.985991 16 C 3.905170 3.906599 4.507095 2.216693 2.216699 17 H 3.670089 3.671516 4.535208 3.081169 3.081170 18 H 4.994619 4.996029 5.536122 2.807054 2.807064 19 H 3.963797 4.450618 4.492892 2.207419 1.078077 20 H 4.449645 3.964606 3.494642 1.078077 2.207420 21 H 3.705025 3.216407 2.130567 4.760383 5.072109 22 H 3.704136 3.217033 2.129330 3.268754 3.707307 23 H 3.440061 2.109606 1.088679 3.901704 4.682254 6 7 8 9 10 6 H 0.000000 7 H 2.501690 0.000000 8 O 3.509030 4.247704 0.000000 9 O 4.250729 3.506260 2.299355 0.000000 10 C 3.405383 2.107963 4.489112 3.684754 0.000000 11 H 4.304979 2.435909 5.181626 3.907558 1.088678 12 C 4.015619 3.496022 4.771894 4.379650 1.510615 13 H 4.764173 4.117040 5.865186 5.395366 2.130250 14 H 4.770037 4.120373 4.746582 4.150060 2.129652 15 C 3.496032 4.015664 4.377968 4.769901 2.596775 16 C 3.909311 3.906039 1.426406 1.426412 4.505631 17 H 3.436566 3.433182 2.070109 2.070116 4.533741 18 H 4.943183 4.939899 2.073998 2.073996 5.534637 19 H 5.177329 4.450699 3.295648 2.109153 3.493513 20 H 4.452498 5.175214 2.109154 3.295646 4.492229 21 H 4.119213 4.768679 5.393100 5.863713 3.336628 22 H 4.118201 4.765582 4.142990 4.738359 3.333338 23 H 2.435893 4.304978 3.910421 5.183779 3.947871 11 12 13 14 15 11 H 0.000000 12 C 2.221733 0.000000 13 H 2.534188 1.099573 0.000000 14 H 2.527322 1.099322 1.739849 0.000000 15 C 3.576848 1.560220 2.191232 2.191544 0.000000 16 C 4.945557 5.156402 6.224338 5.089521 5.154704 17 H 4.968442 5.408843 6.425051 5.538729 5.407631 18 H 5.896047 6.140037 7.213415 5.956635 6.138171 19 H 3.667308 3.522969 4.450555 2.815458 4.091888 20 H 5.243658 4.094644 5.121075 3.790049 3.520745 21 H 4.246114 2.191123 2.302409 2.884627 1.099521 22 H 4.240064 2.191637 2.888241 2.303860 1.099358 23 H 5.036288 3.576833 4.242470 4.243741 2.221729 16 17 18 19 20 16 C 0.000000 17 H 1.092886 0.000000 18 H 1.104770 1.810826 0.000000 19 H 3.223431 4.042599 3.723284 0.000000 20 H 3.223417 4.042607 3.723239 2.788939 0.000000 21 H 6.223021 6.425168 7.211478 5.117243 4.445409 22 H 5.081860 5.531898 5.948694 3.781418 2.808240 23 H 4.948231 4.971060 5.898852 5.245032 3.669519 21 22 23 21 H 0.000000 22 H 1.739872 0.000000 23 H 2.532769 2.528736 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7712576 0.7561993 0.7299869 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 609.4206131413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000400 0.000001 0.000300 Rot= 1.000000 -0.000002 0.000052 -0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524788322 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-02 5.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.41D-07 1.12D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.13D-10 3.13D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.50D-13 8.97D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.62D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402470 0.000000165 0.000168601 2 6 -0.000420516 -0.000000646 0.000179358 3 6 -0.000451871 -0.000002271 0.000198905 4 6 0.000723243 -0.000003425 -0.000379085 5 6 0.000721965 0.000001226 -0.000379372 6 1 -0.000036830 0.000000145 0.000015759 7 1 -0.000033226 -0.000000202 0.000013613 8 8 0.000556586 -0.000001365 -0.000271093 9 8 0.000553811 0.000001159 -0.000272529 10 6 -0.000432768 0.000002603 0.000188407 11 1 -0.000037389 0.000000181 0.000016427 12 6 -0.000438239 0.000001349 0.000192992 13 1 -0.000037209 -0.000001350 0.000017416 14 1 -0.000038946 0.000001536 0.000016396 15 6 -0.000402097 -0.000000451 0.000168178 16 6 0.000158651 0.000000723 0.000123303 17 1 -0.000032527 0.000000071 -0.000033897 18 1 -0.000012309 0.000000145 0.000068520 19 1 0.000081235 -0.000004460 -0.000037211 20 1 0.000081559 0.000004232 -0.000037109 21 1 -0.000031954 -0.000002152 0.000007116 22 1 -0.000028037 0.000002777 0.000016955 23 1 -0.000040661 0.000000010 0.000018349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723243 RMS 0.000223837 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 = 0.000000040 at pt 59 Maximum DWI gradient std dev = 0.016822050 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 10.09235 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011055 0.732721 1.503666 2 6 0 -1.012826 -0.733417 1.504264 3 6 0 -1.628404 -1.429742 0.539494 4 6 0 1.310453 -0.665277 -1.300631 5 6 0 1.310367 0.665116 -1.300687 6 1 0 -0.493614 -1.251484 2.306992 7 1 0 -0.489519 1.250203 2.305259 8 8 0 1.993684 -1.149860 -0.193050 9 8 0 1.993576 1.149875 -0.193175 10 6 0 -1.626381 1.429703 0.539217 11 1 0 -1.609629 2.518164 0.552668 12 6 0 -2.368361 0.780490 -0.605313 13 1 0 -3.404044 1.149833 -0.600759 14 1 0 -1.944769 1.154437 -1.548314 15 6 0 -2.365363 -0.779746 -0.607835 16 6 0 2.653929 0.000062 0.332998 17 1 0 2.584647 0.000114 1.423743 18 1 0 3.708542 0.000102 0.004077 19 1 0 0.862163 1.394342 -1.956160 20 1 0 0.862441 -1.394617 -1.956108 21 1 0 -3.399601 -1.152896 -0.612086 22 1 0 -1.933341 -1.149158 -1.548860 23 1 0 -1.613713 -2.518225 0.553542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466139 0.000000 3 C 2.446833 1.339622 0.000000 4 C 3.899727 3.642760 3.550682 0.000000 5 C 3.641149 3.901394 4.051058 1.330393 0.000000 6 H 2.202306 1.087358 2.107979 4.075934 4.465765 7 H 1.087354 2.202315 3.405450 4.462219 4.072440 8 O 3.930828 3.477557 3.706005 1.388654 2.233365 9 O 3.475787 3.932752 4.506657 2.233358 1.388650 10 C 1.339617 2.446806 2.859446 4.049564 3.548849 11 H 2.109619 3.440129 3.947972 4.700626 3.923657 12 C 2.508456 2.929114 2.596775 4.013399 3.745650 13 H 3.213874 3.700768 3.332759 5.100090 4.790670 14 H 3.219355 3.708200 3.337215 3.737536 3.301010 15 C 2.929188 2.508479 1.510617 3.742284 4.009821 16 C 3.916550 3.918539 4.519442 2.217283 2.217292 17 H 3.670446 3.672378 4.536098 3.080345 3.080347 18 H 5.006006 5.007986 5.551046 2.809951 2.809964 19 H 3.989622 4.474090 4.517373 2.207422 1.078101 20 H 4.472761 3.990988 3.526127 1.078102 2.207423 21 H 3.706361 3.217390 2.130708 4.785026 5.095404 22 H 3.702701 3.215861 2.129069 3.289067 3.724893 23 H 3.440143 2.109616 1.088674 3.927101 4.703411 6 7 8 9 10 6 H 0.000000 7 H 2.501691 0.000000 8 O 3.528057 4.262411 0.000000 9 O 4.266553 3.523918 2.299734 0.000000 10 C 3.405431 2.107981 4.505023 3.703889 0.000000 11 H 4.305042 2.435970 5.195609 3.925759 1.088672 12 C 4.015609 3.496013 4.787864 4.396907 1.510616 13 H 4.763607 4.116974 5.881350 5.412986 2.130248 14 H 4.770502 4.120310 4.760035 4.164971 2.129536 15 C 3.496026 4.015669 4.394351 4.784948 2.596822 16 C 3.920466 3.915857 1.426524 1.426532 4.517462 17 H 3.438360 3.433699 2.070193 2.070203 4.534189 18 H 4.952575 4.947920 2.074129 2.074125 5.549013 19 H 5.197403 4.472976 3.295733 2.109022 3.524345 20 H 4.475868 5.194432 2.109026 3.295731 4.516378 21 H 4.120133 4.770154 5.409540 5.879166 3.337608 22 H 4.117145 4.764010 4.154485 4.748064 3.332389 23 H 2.435949 4.305041 3.929776 5.198565 3.947975 11 12 13 14 15 11 H 0.000000 12 C 2.221735 0.000000 13 H 2.534294 1.099579 0.000000 14 H 2.527092 1.099325 1.739932 0.000000 15 C 3.576885 1.560240 2.191388 2.191452 0.000000 16 C 4.956513 5.168452 6.236418 5.100975 5.165904 17 H 4.969034 5.409098 6.425331 5.539061 5.407225 18 H 5.909698 6.157037 7.230255 5.975143 6.154260 19 H 3.696883 3.554980 4.483013 2.846535 4.118441 20 H 5.264498 4.122356 5.149183 3.813712 3.551707 21 H 4.247038 2.191229 2.302762 2.883894 1.099503 22 H 4.239158 2.191589 2.889156 2.303623 1.099380 23 H 5.036391 3.576864 4.241739 4.244507 2.221730 16 17 18 19 20 16 C 0.000000 17 H 1.092944 0.000000 18 H 1.104716 1.810688 0.000000 19 H 3.224080 4.041605 3.726703 0.000000 20 H 3.224061 4.041617 3.726642 2.788959 0.000000 21 H 6.234399 6.425360 7.227362 5.143694 4.475469 22 H 5.089710 5.528961 5.963494 3.801332 2.835930 23 H 4.960160 4.972476 5.913568 5.266569 3.700294 21 22 23 21 H 0.000000 22 H 1.739965 0.000000 23 H 2.532233 2.529150 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7680219 0.7497375 0.7244648 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 608.3899848583 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000395 0.000001 0.000293 Rot= 1.000000 -0.000004 0.000051 -0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524926819 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-02 5.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.41D-07 1.14D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.18D-10 3.18D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.58D-13 9.46D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.69D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361997 -0.000000267 0.000152699 2 6 -0.000388757 -0.000000384 0.000168756 3 6 -0.000412750 -0.000001905 0.000182789 4 6 0.000656107 -0.000003679 -0.000341015 5 6 0.000654393 0.000000743 -0.000341314 6 1 -0.000034832 0.000000161 0.000015209 7 1 -0.000029473 -0.000000212 0.000012042 8 8 0.000500638 0.000000061 -0.000244049 9 8 0.000496745 -0.000000452 -0.000245771 10 6 -0.000384355 0.000002363 0.000167105 11 1 -0.000032564 0.000000186 0.000014196 12 6 -0.000403411 0.000001347 0.000180245 13 1 -0.000034551 -0.000002462 0.000018582 14 1 -0.000038378 0.000002551 0.000015027 15 6 -0.000349766 -0.000000186 0.000143591 16 6 0.000142648 0.000000908 0.000104078 17 1 -0.000028298 0.000000078 -0.000033985 18 1 -0.000014119 0.000000195 0.000060983 19 1 0.000074296 -0.000004597 -0.000032820 20 1 0.000074728 0.000004321 -0.000032662 21 1 -0.000026666 -0.000002708 0.000003341 22 1 -0.000022219 0.000003846 0.000015907 23 1 -0.000037421 0.000000093 0.000017067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656107 RMS 0.000202196 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 = 0.000000034 at pt 64 Maximum DWI gradient std dev = 0.017863695 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 10.35796 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019547 0.732747 1.507230 2 6 0 -1.022155 -0.733456 1.508326 3 6 0 -1.638227 -1.429782 0.543882 4 6 0 1.325876 -0.665308 -1.308896 5 6 0 1.325733 0.665062 -1.308967 6 1 0 -0.503731 -1.251508 2.311590 7 1 0 -0.497644 1.250174 2.308634 8 8 0 2.002435 -1.150042 -0.197352 9 8 0 2.002242 1.150049 -0.197513 10 6 0 -1.635326 1.429762 0.543105 11 1 0 -1.618570 2.518217 0.556539 12 6 0 -2.378081 0.780523 -0.600908 13 1 0 -3.414105 1.148936 -0.594784 14 1 0 -1.955939 1.155453 -1.544164 15 6 0 -2.373398 -0.779725 -0.604562 16 6 0 2.657138 0.000088 0.335423 17 1 0 2.576537 0.000152 1.425446 18 1 0 3.715124 0.000167 0.017698 19 1 0 0.881626 1.394281 -1.967267 20 1 0 0.882070 -1.394695 -1.967216 21 1 0 -3.407158 -1.154084 -0.611791 22 1 0 -1.938337 -1.147908 -1.544701 23 1 0 -1.624474 -2.518265 0.558488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466206 0.000000 3 C 2.446904 1.339615 0.000000 4 C 3.922516 3.668056 3.578143 0.000000 5 C 3.665499 3.924993 4.075105 1.330371 0.000000 6 H 2.202346 1.087370 2.107998 4.098659 4.486492 7 H 1.087365 2.202360 3.405502 4.481163 4.093177 8 O 3.947514 3.497288 3.725869 1.388607 2.233431 9 O 3.494495 3.950247 4.523076 2.233421 1.388599 10 C 1.339608 2.446864 2.859546 4.072830 3.575305 11 H 2.109631 3.440202 3.948068 4.720640 3.947559 12 C 2.508414 2.929085 2.596801 4.038684 3.772654 13 H 3.213344 3.699716 3.331679 5.125315 4.817703 14 H 3.219707 3.709127 3.338310 3.760430 3.326436 15 C 2.929188 2.508444 1.510620 3.767466 4.033258 16 C 3.927841 3.930774 4.531903 2.217837 2.217848 17 H 3.670859 3.673640 4.537191 3.079548 3.079550 18 H 5.017219 5.020158 5.565967 2.812689 2.812706 19 H 4.015496 4.497932 4.542120 2.207423 1.078123 20 H 4.495991 4.017798 3.557912 1.078125 2.207426 21 H 3.708242 3.218705 2.130892 4.808998 5.118164 22 H 3.700719 3.214365 2.128778 3.308110 3.741201 23 H 3.440222 2.109627 1.088668 3.952864 4.724901 6 7 8 9 10 6 H 0.000000 7 H 2.501691 0.000000 8 O 3.547668 4.276844 0.000000 9 O 4.282870 3.541219 2.300091 0.000000 10 C 3.405474 2.108000 4.520726 3.722721 0.000000 11 H 4.305101 2.436030 5.209237 3.943445 1.088667 12 C 4.015592 3.496005 4.804046 4.414353 1.510616 13 H 4.762291 4.116531 5.897639 5.430897 2.130190 14 H 4.771709 4.120636 4.774718 4.180992 2.129490 15 C 3.496022 4.015675 4.410313 4.799577 2.596867 16 C 3.932279 3.925421 1.426634 1.426647 4.529056 17 H 3.440923 3.434118 2.070269 2.070283 4.534545 18 H 4.962596 4.955635 2.074254 2.074249 5.563012 19 H 5.218048 4.495162 3.295814 2.108900 3.555034 20 H 4.499903 5.213620 2.108907 3.295809 4.540545 21 H 4.121351 4.772274 5.425446 5.894257 3.339076 22 H 4.115800 4.761784 4.164737 4.756437 3.330936 23 H 2.436002 4.305101 3.949404 5.213553 3.948073 11 12 13 14 15 11 H 0.000000 12 C 2.221739 0.000000 13 H 2.534645 1.099596 0.000000 14 H 2.526637 1.099322 1.740003 0.000000 15 C 3.576918 1.560259 2.191551 2.191355 0.000000 16 C 4.967046 5.180659 6.248610 5.113531 5.176676 17 H 4.969363 5.409559 6.425638 5.540455 5.406569 18 H 5.922771 6.174041 7.247117 5.994586 6.169727 19 H 3.726098 3.587384 4.516327 2.878859 4.144689 20 H 5.285208 4.150537 5.177910 3.838819 3.582330 21 H 4.248510 2.191305 2.303092 2.882588 1.099480 22 H 4.237681 2.191567 2.890627 2.303429 1.099409 23 H 5.036487 3.576888 4.240422 4.245848 2.221733 16 17 18 19 20 16 C 0.000000 17 H 1.092998 0.000000 18 H 1.104664 1.810562 0.000000 19 H 3.224686 4.040646 3.729927 0.000000 20 H 3.224660 4.040665 3.729842 2.788976 0.000000 21 H 6.245399 6.425511 7.242613 5.169636 4.504725 22 H 5.096190 5.524844 5.976687 3.820141 2.862537 23 H 4.972329 4.974187 5.928428 5.288477 3.731535 21 22 23 21 H 0.000000 22 H 1.740056 0.000000 23 H 2.531503 2.529782 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7648207 0.7433583 0.7189995 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.3707145683 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000391 0.000002 0.000287 Rot= 1.000000 -0.000006 0.000050 -0.000003 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525051933 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-02 5.21D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.41D-07 1.15D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.23D-10 3.23D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.67D-13 9.90D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.76D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320364 -0.000000883 0.000135475 2 6 -0.000362047 -0.000000116 0.000160597 3 6 -0.000380164 -0.000001527 0.000169529 4 6 0.000594067 -0.000004224 -0.000306195 5 6 0.000591713 0.000000059 -0.000306595 6 1 -0.000033618 0.000000225 0.000015003 7 1 -0.000025249 -0.000000258 0.000010106 8 8 0.000449776 0.000001149 -0.000219816 9 8 0.000444205 -0.000001812 -0.000222014 10 6 -0.000335897 0.000002195 0.000145055 11 1 -0.000027529 0.000000191 0.000011793 12 6 -0.000378864 0.000001537 0.000173056 13 1 -0.000032405 -0.000004472 0.000021643 14 1 -0.000040278 0.000003961 0.000014366 15 6 -0.000295196 0.000000032 0.000116129 16 6 0.000126693 0.000001167 0.000088519 17 1 -0.000024816 0.000000095 -0.000034123 18 1 -0.000016024 0.000000274 0.000054618 19 1 0.000067795 -0.000004716 -0.000028766 20 1 0.000068397 0.000004379 -0.000028503 21 1 -0.000019971 -0.000003532 -0.000002039 22 1 -0.000015125 0.000006034 0.000015880 23 1 -0.000035098 0.000000243 0.000016279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594067 RMS 0.000182408 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 = 0.000000027 at pt 77 Maximum DWI gradient std dev = 0.019191495 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 10.62354 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027745 0.732766 1.510656 2 6 0 -1.031837 -0.733495 1.512640 3 6 0 -1.648310 -1.429812 0.548449 4 6 0 1.341287 -0.665366 -1.317123 5 6 0 1.341055 0.664982 -1.317216 6 1 0 -0.514691 -1.251545 2.316745 7 1 0 -0.505073 1.250124 2.311615 8 8 0 2.011125 -1.150219 -0.201622 9 8 0 2.010797 1.150211 -0.201838 10 6 0 -1.643850 1.429824 0.546780 11 1 0 -1.626682 2.518270 0.559946 12 6 0 -2.388343 0.780568 -0.596094 13 1 0 -3.425017 1.147189 -0.586633 14 1 0 -1.969421 1.157342 -1.540033 15 6 0 -2.380663 -0.779677 -0.601754 16 6 0 2.660268 0.000127 0.337729 17 1 0 2.568496 0.000209 1.426921 18 1 0 3.721466 0.000269 0.031081 19 1 0 0.901070 1.394177 -1.978336 20 1 0 0.901783 -1.394812 -1.978291 21 1 0 -3.413613 -1.156046 -0.613721 22 1 0 -1.940850 -1.145777 -1.540547 23 1 0 -1.635812 -2.518295 0.563810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466268 0.000000 3 C 2.446974 1.339612 0.000000 4 C 3.945050 3.693767 3.605888 0.000000 5 C 3.689535 3.948980 4.099411 1.330348 0.000000 6 H 2.202383 1.087382 2.108019 4.122288 4.508053 7 H 1.087374 2.202405 3.405555 4.499543 4.113271 8 O 3.963869 3.517381 3.745964 1.388562 2.233494 9 O 3.512781 3.968048 4.539660 2.233478 1.388549 10 C 1.339601 2.446915 2.859639 4.095730 3.601267 11 H 2.109645 3.440268 3.948158 4.740018 3.970627 12 C 2.508368 2.929036 2.596807 4.064573 3.800235 13 H 3.212052 3.697462 3.329569 5.151371 4.845793 14 H 3.220826 3.711218 3.340395 3.785861 3.354298 15 C 2.929188 2.508411 1.510623 3.791798 4.055874 16 C 3.938776 3.943381 4.544554 2.218360 2.218377 17 H 3.671049 3.675333 4.538516 3.078767 3.078770 18 H 5.027991 5.032625 5.580976 2.815310 2.815333 19 H 4.041146 4.522171 4.567154 2.207422 1.078143 20 H 4.519117 4.045099 3.590072 1.078146 2.207426 21 H 3.711192 3.220685 2.131168 4.831627 5.139836 22 H 3.697638 3.212201 2.128417 3.324626 3.754947 23 H 3.440299 2.109639 1.088664 3.979243 4.746920 6 7 8 9 10 6 H 0.000000 7 H 2.501692 0.000000 8 O 3.568220 4.290601 0.000000 9 O 4.299975 3.557672 2.300430 0.000000 10 C 3.405512 2.108020 4.536030 3.740997 0.000000 11 H 4.305156 2.436093 5.222206 3.960196 1.088661 12 C 4.015555 3.495993 4.820671 4.432212 1.510618 13 H 4.759572 4.115400 5.914216 5.449417 2.130038 14 H 4.774276 4.121665 4.791756 4.199160 2.129562 15 C 3.496019 4.015676 4.425518 4.813452 2.596905 16 C 3.945067 3.934222 1.426738 1.426758 4.540173 17 H 3.444520 3.433919 2.070338 2.070360 4.534568 18 H 4.973563 4.962519 2.074377 2.074369 5.576395 19 H 5.239461 4.516821 3.295889 2.108781 3.585262 20 H 4.524849 5.232420 2.108795 3.295882 4.564515 21 H 4.123166 4.775652 5.440371 5.908696 3.341488 22 H 4.113857 4.758251 4.172631 4.762270 3.328493 23 H 2.436052 4.305157 3.969593 5.228949 3.948164 11 12 13 14 15 11 H 0.000000 12 C 2.221749 0.000000 13 H 2.535452 1.099633 0.000000 14 H 2.525769 1.099307 1.740067 0.000000 15 C 3.576938 1.560274 2.191738 2.191240 0.000000 16 C 4.976783 5.193225 6.261061 5.128270 5.186685 17 H 4.969084 5.410343 6.425898 5.543867 5.405360 18 H 5.934872 6.191282 7.264241 6.016095 6.184235 19 H 3.754463 3.620408 4.551139 2.913403 4.170179 20 H 5.305468 4.179435 5.207656 3.866442 3.612160 21 H 4.251025 2.191338 2.303423 2.880193 1.099446 22 H 4.235093 2.191585 2.893164 2.303297 1.099453 23 H 5.036575 3.576895 4.237988 4.248266 2.221741 16 17 18 19 20 16 C 0.000000 17 H 1.093052 0.000000 18 H 1.104615 1.810444 0.000000 19 H 3.225261 4.039707 3.733010 0.000000 20 H 3.225224 4.039738 3.732885 2.788990 0.000000 21 H 6.255719 6.425478 7.256871 5.194449 4.532296 22 H 5.100128 5.518456 5.987091 3.836605 2.886902 23 H 4.984964 4.976347 5.943685 5.310906 3.763493 21 22 23 21 H 0.000000 22 H 1.740156 0.000000 23 H 2.530391 2.530844 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616659 0.7370860 0.7136128 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.3667217469 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000386 0.000003 0.000283 Rot= 1.000000 -0.000011 0.000049 -0.000005 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525165034 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-02 5.23D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.41D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.28D-10 3.29D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.76D-13 1.03D-07. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.83D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274461 -0.000002015 0.000115047 2 6 -0.000343090 0.000000363 0.000156559 3 6 -0.000357200 -0.000001170 0.000160019 4 6 0.000536361 -0.000005358 -0.000273979 5 6 0.000532961 -0.000000961 -0.000274573 6 1 -0.000033836 0.000000451 0.000015339 7 1 -0.000020014 -0.000000434 0.000007347 8 8 0.000403959 0.000001843 -0.000197701 9 8 0.000395660 -0.000003015 -0.000200795 10 6 -0.000284373 0.000002245 0.000119783 11 1 -0.000021692 0.000000103 0.000008851 12 6 -0.000370891 0.000002300 0.000174035 13 1 -0.000029783 -0.000008754 0.000028238 14 1 -0.000047173 0.000005610 0.000015879 15 6 -0.000232800 -0.000000010 0.000080435 16 6 0.000111125 0.000001576 0.000075992 17 1 -0.000021920 0.000000125 -0.000034245 18 1 -0.000017935 0.000000403 0.000049192 19 1 0.000061571 -0.000004825 -0.000025069 20 1 0.000062466 0.000004371 -0.000024640 21 1 -0.000009094 -0.000004352 -0.000010638 22 1 -0.000005689 0.000010907 0.000018687 23 1 -0.000034149 0.000000598 0.000016238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536361 RMS 0.000164598 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 = 0.000000029 at pt 10 Maximum DWI gradient std dev = 0.021000519 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 10.88905 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035211 0.732770 1.513691 2 6 0 -1.042062 -0.733535 1.517331 3 6 0 -1.658855 -1.429822 0.553321 4 6 0 1.356493 -0.665471 -1.325198 5 6 0 1.356111 0.664853 -1.325329 6 1 0 -0.527109 -1.251602 2.322852 7 1 0 -0.510924 1.250029 2.313671 8 8 0 2.019672 -1.150396 -0.205809 9 8 0 2.019115 1.150357 -0.206116 10 6 0 -1.651503 1.429893 0.549988 11 1 0 -1.633158 2.518323 0.562411 12 6 0 -2.399674 0.780625 -0.590482 13 1 0 -3.437583 1.143751 -0.574178 14 1 0 -1.987478 1.160913 -1.535942 15 6 0 -2.386400 -0.779569 -0.599873 16 6 0 2.663250 0.000188 0.339917 17 1 0 2.560527 0.000298 1.428182 18 1 0 3.727484 0.000439 0.044163 19 1 0 0.920181 1.393996 -1.989214 20 1 0 0.921351 -1.395003 -1.989182 21 1 0 -3.417857 -1.159532 -0.620041 22 1 0 -1.938454 -1.141863 -1.536394 23 1 0 -1.648279 -2.518305 0.569841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466326 0.000000 3 C 2.447049 1.339614 0.000000 4 C 3.966689 3.719902 3.633923 0.000000 5 C 3.712555 3.973341 4.123956 1.330325 0.000000 6 H 2.202417 1.087397 2.108044 4.147261 4.530843 7 H 1.087383 2.202452 3.405611 4.516388 4.131655 8 O 3.979360 3.537965 3.766420 1.388521 2.233556 9 O 3.530017 3.986242 4.556483 2.233527 1.388497 10 C 1.339597 2.446955 2.859726 4.117634 3.625995 11 H 2.109662 3.440327 3.948240 4.757902 3.991822 12 C 2.508305 2.928936 2.596763 4.091430 3.828750 13 H 3.209283 3.692849 3.325418 5.178850 4.875764 14 H 3.223412 3.715538 3.344387 3.816050 3.386742 15 C 2.929170 2.508370 1.510632 3.814232 4.076645 16 C 3.948802 3.956513 4.557529 2.218857 2.218882 17 H 3.670579 3.677649 4.540243 3.077994 3.077999 18 H 5.037766 5.045544 5.596208 2.817833 2.817866 19 H 4.065848 4.546717 4.592370 2.207417 1.078159 20 H 4.541549 4.072857 3.622568 1.078165 2.207425 21 H 3.716265 3.224009 2.131647 4.851367 5.159126 22 H 3.692306 3.208658 2.127911 3.335900 3.763367 23 H 3.440377 2.109654 1.088660 4.006597 4.769751 6 7 8 9 10 6 H 0.000000 7 H 2.501701 0.000000 8 O 3.590329 4.302760 0.000000 9 O 4.318373 3.572165 2.300753 0.000000 10 C 3.405543 2.108044 4.550455 3.758094 0.000000 11 H 4.305210 2.436163 5.233816 3.975056 1.088656 12 C 4.015465 3.495972 4.838124 4.450858 1.510622 13 H 4.754088 4.112943 5.931310 5.469101 2.129720 14 H 4.779456 4.124037 4.813383 4.221532 2.129867 15 C 3.496012 4.015647 4.439175 4.825787 2.596916 16 C 3.959470 3.941217 1.426834 1.426868 4.550305 17 H 3.449809 3.432161 2.070398 2.070434 4.533890 18 H 4.986140 4.967520 2.074495 2.074482 5.588622 19 H 5.261914 4.536916 3.295959 2.108661 3.614192 20 H 4.551070 5.249967 2.108687 3.295947 4.587700 21 H 4.126198 4.781518 5.453292 5.921789 3.345758 22 H 4.110683 4.752052 4.175799 4.763010 3.324043 23 H 2.436104 4.305214 3.990823 5.245090 3.948249 11 12 13 14 15 11 H 0.000000 12 C 2.221779 0.000000 13 H 2.537170 1.099719 0.000000 14 H 2.524122 1.099282 1.740141 0.000000 15 C 3.576922 1.560279 2.191987 2.191081 0.000000 16 C 4.984941 5.206528 6.274032 5.147369 5.195209 17 H 4.967596 5.411794 6.426060 5.551343 5.403081 18 H 5.945150 6.209150 7.282012 6.041873 6.196998 19 H 3.780799 3.654327 4.588579 2.951993 4.193820 20 H 5.324497 4.209386 5.239066 3.898643 3.640076 21 H 4.255580 2.191297 2.303824 2.875644 1.099400 22 H 4.230267 2.191674 2.897806 2.303299 1.099538 23 H 5.036657 3.576854 4.233325 4.252767 2.221769 16 17 18 19 20 16 C 0.000000 17 H 1.093103 0.000000 18 H 1.104565 1.810332 0.000000 19 H 3.225809 4.038778 3.735984 0.000000 20 H 3.225752 4.038829 3.735791 2.788999 0.000000 21 H 6.264689 6.425067 7.269291 5.216676 4.556173 22 H 5.099070 5.507638 5.992151 3.848041 2.906472 23 H 4.998496 4.979373 5.959802 5.334027 3.796499 21 22 23 21 H 0.000000 22 H 1.740301 0.000000 23 H 2.528535 2.532789 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586113 0.7310024 0.7083759 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.3915772758 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000377 0.000005 0.000277 Rot= 1.000000 -0.000022 0.000048 -0.000008 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525268315 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.40D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.34D-10 3.34D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.84D-13 1.05D-07. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.89D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218332 -0.000004773 0.000088057 2 6 -0.000338032 0.000002016 0.000160746 3 6 -0.000352099 -0.000001203 0.000155700 4 6 0.000483676 -0.000007585 -0.000244613 5 6 0.000478237 -0.000002714 -0.000245499 6 1 -0.000037038 0.000001266 0.000016481 7 1 -0.000012845 -0.000001116 0.000002640 8 8 0.000363801 0.000001896 -0.000177109 9 8 0.000350637 -0.000004114 -0.000181846 10 6 -0.000225536 0.000003165 0.000085658 11 1 -0.000013995 -0.000000478 0.000004698 12 6 -0.000394854 0.000004945 0.000187097 13 1 -0.000021329 -0.000019581 0.000041650 14 1 -0.000065817 0.000005591 0.000025811 15 6 -0.000152811 -0.000001321 0.000023779 16 6 0.000096391 0.000002242 0.000066061 17 1 -0.000019500 0.000000179 -0.000033679 18 1 -0.000019145 0.000000631 0.000044371 19 1 0.000055523 -0.000004904 -0.000021947 20 1 0.000056991 0.000004195 -0.000021273 21 1 0.000014903 -0.000003151 -0.000025705 22 1 0.000006877 0.000023172 0.000031342 23 1 -0.000035703 0.000001643 0.000017580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483676 RMS 0.000150262 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 = 0.000000024 at pt 95 Maximum DWI gradient std dev = 0.028595619 at pt 53 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 11.15422 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040985 0.732751 1.515786 2 6 0 -1.052941 -0.733568 1.522506 3 6 0 -1.670005 -1.429794 0.558608 4 6 0 1.370798 -0.665663 -1.332733 5 6 0 1.370160 0.664638 -1.332923 6 1 0 -0.541816 -1.251670 2.330466 7 1 0 -0.513478 1.249851 2.313764 8 8 0 2.027718 -1.150581 -0.209701 9 8 0 2.026770 1.150470 -0.210158 10 6 0 -1.657315 1.429977 0.552175 11 1 0 -1.636427 2.518375 0.562999 12 6 0 -2.412777 0.780672 -0.583482 13 1 0 -3.452931 1.137081 -0.553831 14 1 0 -2.013855 1.167482 -1.531964 15 6 0 -2.389079 -0.779319 -0.599793 16 6 0 2.665930 0.000281 0.341920 17 1 0 2.552937 0.000432 1.429211 18 1 0 3.732905 0.000720 0.056412 19 1 0 0.937962 1.393680 -1.999371 20 1 0 0.939925 -1.395321 -1.999383 21 1 0 -3.417684 -1.165771 -0.634578 22 1 0 -1.926748 -1.134528 -1.532252 23 1 0 -1.662611 -2.518271 0.577048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466383 0.000000 3 C 2.447133 1.339627 0.000000 4 C 3.985764 3.745866 3.661632 0.000000 5 C 3.732747 3.997483 4.148149 1.330302 0.000000 6 H 2.202454 1.087418 2.108085 4.173790 4.555031 7 H 1.087393 2.202512 3.405676 4.529528 4.145949 8 O 3.992641 3.558778 3.787006 1.388484 2.233614 9 O 3.544642 4.004540 4.573282 2.233565 1.388441 10 C 1.339601 2.446985 2.859807 4.136913 3.647594 11 H 2.109693 3.440384 3.948314 4.772347 4.008793 12 C 2.508194 2.928696 2.596582 4.119308 3.858204 13 H 3.203792 3.683810 3.317408 5.208161 4.908401 14 H 3.228660 3.723861 3.351801 3.854347 3.426956 15 C 2.929060 2.508289 1.510655 3.832335 4.093210 16 C 3.956727 3.970179 4.570821 2.219304 2.219344 17 H 3.668796 3.681007 4.542768 3.077250 3.077257 18 H 5.045361 5.058946 5.611596 2.820166 2.820213 19 H 4.087711 4.570831 4.617007 2.207407 1.078170 20 H 4.561700 4.100383 3.654620 1.078181 2.207420 21 H 3.725204 3.229833 2.132552 4.864883 5.173155 22 H 3.682641 3.202477 2.127157 3.336683 3.761161 23 H 3.440464 2.109681 1.088658 4.034970 4.793391 6 7 8 9 10 6 H 0.000000 7 H 2.501737 0.000000 8 O 3.614578 4.311337 0.000000 9 O 4.338511 3.582306 2.301051 0.000000 10 C 3.405567 2.108080 4.562806 3.772500 0.000000 11 H 4.305270 2.436256 5.242543 3.985969 1.088652 12 C 4.015222 3.495926 4.856691 4.470536 1.510641 13 H 4.743405 4.108065 5.948894 5.490484 2.129149 14 H 4.789318 4.128867 4.843151 4.251366 2.130648 15 C 3.495986 4.015498 4.449506 4.834834 2.596825 16 C 3.976346 3.944392 1.426914 1.426972 4.558364 17 H 3.457964 3.427300 2.070439 2.070500 4.531999 18 H 5.001304 4.968676 2.074602 2.074580 5.598484 19 H 5.285367 4.553076 3.296020 2.108540 3.639666 20 H 4.578623 5.264271 2.108590 3.295999 4.608516 21 H 4.131523 4.791905 5.461973 5.931878 3.353384 22 H 4.105162 4.740721 4.169796 4.753888 3.315738 23 H 2.436173 4.305279 4.013487 5.262212 3.948330 11 12 13 14 15 11 H 0.000000 12 C 2.221880 0.000000 13 H 2.540663 1.099922 0.000000 14 H 2.521157 1.099263 1.740290 0.000000 15 C 3.576780 1.560256 2.192370 2.190838 0.000000 16 C 4.989985 5.220981 6.287698 5.174378 5.200742 17 H 4.963983 5.414612 6.426109 5.566521 5.398925 18 H 5.951886 6.227937 7.300682 6.075321 6.206267 19 H 3.802388 3.688898 4.629835 2.997141 4.213068 20 H 5.340450 4.240322 5.272558 3.938434 3.663411 21 H 4.263801 2.191139 2.304537 2.867073 1.099356 22 H 4.221144 2.191889 2.906329 2.303657 1.099728 23 H 5.036733 3.576674 4.224420 4.260995 2.221860 16 17 18 19 20 16 C 0.000000 17 H 1.093146 0.000000 18 H 1.104514 1.810222 0.000000 19 H 3.226311 4.037878 3.738755 0.000000 20 H 3.226220 4.037968 3.738443 2.789002 0.000000 21 H 6.270852 6.423983 7.277986 5.233077 4.572105 22 H 5.088517 5.488714 5.987012 3.849233 2.916169 23 H 5.013447 4.984064 5.977288 5.357636 3.830431 21 22 23 21 H 0.000000 22 H 1.740599 0.000000 23 H 2.525385 2.536466 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558471 0.7253892 0.7035333 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 604.4923663477 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000349 0.000009 0.000262 Rot= 1.000000 -0.000040 0.000045 -0.000016 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525367496 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-02 5.26D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.38D-07 1.16D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.38D-10 3.37D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.90D-13 1.07D-07. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.92D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142605 -0.000012611 0.000049026 2 6 -0.000358681 0.000008746 0.000181145 3 6 -0.000381866 -0.000002568 0.000156579 4 6 0.000440108 -0.000011029 -0.000220725 5 6 0.000430230 -0.000006175 -0.000221583 6 1 -0.000046409 0.000003936 0.000018440 7 1 -0.000002596 -0.000003508 -0.000006620 8 8 0.000331626 0.000000274 -0.000157996 9 8 0.000309117 -0.000004894 -0.000165676 10 6 -0.000155717 0.000006504 0.000029975 11 1 -0.000002789 -0.000002893 -0.000001855 12 6 -0.000483965 0.000013360 0.000213705 13 1 0.000013387 -0.000049083 0.000066980 14 1 -0.000112827 -0.000004837 0.000065491 15 6 -0.000042160 -0.000007342 -0.000082292 16 6 0.000083367 0.000003518 0.000058951 17 1 -0.000017713 0.000000238 -0.000029819 18 1 -0.000017178 0.000001001 0.000039607 19 1 0.000049490 -0.000004953 -0.000019849 20 1 0.000052262 0.000003527 -0.000019029 21 1 0.000077848 0.000008416 -0.000052108 22 1 0.000018968 0.000055663 0.000076175 23 1 -0.000041899 0.000004709 0.000021477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483965 RMS 0.000145956 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 = 0.000000051 at pt 8 Maximum DWI gradient std dev = 0.074657914 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26415 NET REACTION COORDINATE UP TO THIS POINT = 11.41837 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043840 0.732708 1.516224 2 6 0 -1.063948 -0.733548 1.527920 3 6 0 -1.681267 -1.429700 0.564078 4 6 0 1.382737 -0.665960 -1.338936 5 6 0 1.381696 0.664321 -1.339185 6 1 0 -0.558732 -1.251653 2.339626 7 1 0 -0.510961 1.249556 2.310808 8 8 0 2.034457 -1.150772 -0.212866 9 8 0 2.032899 1.150518 -0.213508 10 6 0 -1.660106 1.430080 0.552636 11 1 0 -1.634919 2.518407 0.560724 12 6 0 -2.427602 0.780576 -0.574877 13 1 0 -3.471091 1.125760 -0.523252 14 1 0 -2.050829 1.177650 -1.528184 15 6 0 -2.387023 -0.778787 -0.602301 16 6 0 2.668036 0.000397 0.343566 17 1 0 2.546543 0.000588 1.429965 18 1 0 3.737195 0.001137 0.066560 19 1 0 0.952438 1.393203 -2.007708 20 1 0 0.955660 -1.395789 -2.007856 21 1 0 -3.410695 -1.175386 -0.660167 22 1 0 -1.902140 -1.122321 -1.528075 23 1 0 -1.678701 -2.518145 0.585419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466441 0.000000 3 C 2.447224 1.339665 0.000000 4 C 3.999561 3.769575 3.686853 0.000000 5 C 3.747167 4.019391 4.170021 1.330282 0.000000 6 H 2.202501 1.087448 2.108165 4.200495 4.579287 7 H 1.087408 2.202592 3.405745 4.536069 4.152963 8 O 4.001645 3.578341 3.806316 1.388457 2.233664 9 O 3.554274 4.021534 4.588812 2.233583 1.388381 10 C 1.339631 2.447012 2.859881 4.150943 3.663050 11 H 2.109756 3.440449 3.948381 4.780706 4.018364 12 C 2.507946 2.928119 2.596066 4.146678 3.886957 13 H 3.194605 3.668607 3.303958 5.237868 4.942491 14 H 3.237347 3.737163 3.363393 3.901806 3.475839 15 C 2.928636 2.508071 1.510702 3.842715 4.102293 16 C 3.960989 3.983601 4.583693 2.219648 2.219711 17 H 3.665282 3.685675 4.546412 3.076613 3.076622 18 H 5.049260 5.072111 5.626238 2.822040 2.822110 19 H 4.103593 4.592336 4.638887 2.207389 1.078172 20 H 4.576859 4.125420 3.683664 1.078192 2.207415 21 H 3.738917 3.238853 2.134098 4.867980 5.178088 22 H 3.666820 3.192619 2.126117 3.321815 3.743174 23 H 3.440565 2.109743 1.088656 4.062774 4.816453 6 7 8 9 10 6 H 0.000000 7 H 2.501831 0.000000 8 O 3.640058 4.313891 0.000000 9 O 4.359527 3.585136 2.301291 0.000000 10 C 3.405591 2.108149 4.571278 3.781986 0.000000 11 H 4.305348 2.436402 5.246487 3.990418 1.088648 12 C 4.014594 3.495803 4.875564 4.490380 1.510693 13 H 4.725464 4.099951 5.965736 5.512755 2.128336 14 H 4.804979 4.136934 4.882742 4.290215 2.132181 15 C 3.495882 4.014971 4.454157 4.838295 2.596417 16 C 3.995487 3.941632 1.426966 1.427063 4.562951 17 H 3.469629 3.418207 2.070449 2.070549 4.528692 18 H 5.019094 4.964074 2.074679 2.074642 5.604374 19 H 5.308315 4.561990 3.296063 2.108422 3.658157 20 H 4.605948 5.272541 2.108512 3.296029 4.624271 21 H 4.139839 4.807857 5.463548 5.936501 3.365101 22 H 4.096412 4.722098 4.150588 4.730583 3.301922 23 H 2.436304 4.305363 4.036646 5.279522 3.948404 11 12 13 14 15 11 H 0.000000 12 C 2.222160 0.000000 13 H 2.546762 1.100312 0.000000 14 H 2.516772 1.099281 1.740611 0.000000 15 C 3.576280 1.560132 2.192887 2.190419 0.000000 16 C 4.990286 5.236196 6.301326 5.211244 5.201483 17 H 4.957783 5.419400 6.425963 5.592133 5.392366 18 H 5.953188 6.246895 7.319293 6.117893 6.209807 19 H 3.815408 3.721960 4.673623 3.048937 4.224300 20 H 5.350666 4.270416 5.306448 3.986433 3.678288 21 H 4.276454 2.190783 2.306007 2.852975 1.099337 22 H 4.205876 2.192194 2.919786 2.304773 1.100084 23 H 5.036802 3.576129 4.209496 4.273722 2.222108 16 17 18 19 20 16 C 0.000000 17 H 1.093172 0.000000 18 H 1.104461 1.810118 0.000000 19 H 3.226712 4.037096 3.741030 0.000000 20 H 3.226570 4.037251 3.740527 2.788994 0.000000 21 H 6.272234 6.421858 7.280431 5.239317 4.574920 22 H 5.064588 5.459095 5.967170 3.834909 2.910669 23 H 5.029480 4.990988 5.995659 5.380134 3.863239 21 22 23 21 H 0.000000 22 H 1.741212 0.000000 23 H 2.520771 2.542657 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7537933 0.7208231 0.6995871 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.7679124972 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000279 0.000014 0.000227 Rot= 1.000000 -0.000063 0.000040 -0.000028 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525477046 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.36D-07 1.12D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.40D-10 3.33D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.94D-13 1.06D-07. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.94D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042697 -0.000028257 -0.000006385 2 6 -0.000415427 0.000025964 0.000224128 3 6 -0.000460182 -0.000006036 0.000160590 4 6 0.000413465 -0.000015843 -0.000206456 5 6 0.000394919 -0.000011857 -0.000206908 6 1 -0.000064651 0.000009880 0.000021071 7 1 0.000011005 -0.000009033 -0.000023309 8 8 0.000311763 -0.000003631 -0.000141922 9 8 0.000272880 -0.000004895 -0.000152710 10 6 -0.000079199 0.000013821 -0.000060417 11 1 0.000012724 -0.000008712 -0.000011916 12 6 -0.000670597 0.000028843 0.000253181 13 1 0.000099871 -0.000110272 0.000105841 14 1 -0.000200978 -0.000036445 0.000161193 15 6 0.000107973 -0.000019735 -0.000262306 16 6 0.000073037 0.000005376 0.000055547 17 1 -0.000016898 0.000000343 -0.000019892 18 1 -0.000009152 0.000001657 0.000034608 19 1 0.000043488 -0.000004674 -0.000019427 20 1 0.000048938 0.000002073 -0.000019011 21 1 0.000205262 0.000040637 -0.000090701 22 1 0.000018950 0.000119659 0.000176286 23 1 -0.000054494 0.000011137 0.000028913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670597 RMS 0.000166867 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 = 0.000000199 at pt 11 Maximum DWI gradient std dev = 0.156699585 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26346 NET REACTION COORDINATE UP TO THIS POINT = 11.68184 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043857 0.732647 1.514963 2 6 0 -1.074253 -0.733415 1.533041 3 6 0 -1.691789 -1.429538 0.569207 4 6 0 1.391691 -0.666318 -1.343491 5 6 0 1.390108 0.663949 -1.343764 6 1 0 -0.576395 -1.251386 2.349407 7 1 0 -0.503996 1.249146 2.305069 8 8 0 2.039524 -1.150951 -0.215121 9 8 0 2.037161 1.150506 -0.215924 10 6 0 -1.660102 1.430172 0.551367 11 1 0 -1.629381 2.518368 0.555830 12 6 0 -2.442930 0.780091 -0.565313 13 1 0 -3.489982 1.110293 -0.485524 14 1 0 -2.095032 1.189645 -1.524275 15 6 0 -2.380739 -0.777866 -0.606820 16 6 0 2.669506 0.000528 0.344802 17 1 0 2.541787 0.000731 1.430501 18 1 0 3.740215 0.001675 0.074030 19 1 0 0.962810 1.392633 -2.013747 20 1 0 0.967711 -1.396333 -2.014188 21 1 0 -3.397405 -1.186813 -0.693676 22 1 0 -1.867856 -1.105979 -1.523533 23 1 0 -1.695217 -2.517895 0.594129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466489 0.000000 3 C 2.447308 1.339744 0.000000 4 C 4.007463 3.789436 3.707934 0.000000 5 C 3.755160 4.037538 4.188107 1.330268 0.000000 6 H 2.202546 1.087479 2.108306 4.225301 4.601647 7 H 1.087423 2.202673 3.405792 4.535926 4.152598 8 O 4.006042 3.595277 3.823019 1.388443 2.233705 9 O 3.558545 4.035956 4.601970 2.233582 1.388322 10 C 1.339707 2.447042 2.859941 4.159231 3.671839 11 H 2.109874 3.440523 3.948421 4.782941 4.020528 12 C 2.507430 2.926956 2.594958 4.171568 3.913011 13 H 3.182466 3.648234 3.285832 5.265281 4.975045 14 H 3.248196 3.753310 3.377187 3.954051 3.529185 15 C 2.927604 2.507566 1.510750 3.845303 4.103803 16 C 3.961608 3.995788 4.595252 2.219871 2.219964 17 H 3.660557 3.691237 4.550897 3.076151 3.076161 18 H 5.049549 5.084110 5.639170 2.823321 2.823428 19 H 4.112674 4.609709 4.656522 2.207366 1.078166 20 H 4.586270 4.146313 3.707826 1.078200 2.207408 21 H 3.755210 3.249750 2.136098 4.860928 5.173801 22 H 3.645816 3.179820 2.124912 3.293990 3.712047 23 H 3.440673 2.109862 1.088648 4.087996 4.837229 6 7 8 9 10 6 H 0.000000 7 H 2.501973 0.000000 8 O 3.664686 4.310605 0.000000 9 O 4.379576 3.580868 2.301459 0.000000 10 C 3.405602 2.108275 4.575689 3.786383 0.000000 11 H 4.305432 2.436648 5.245868 3.988757 1.088638 12 C 4.013284 3.495508 4.893255 4.508935 1.510762 13 H 4.701420 4.089352 5.980114 5.533860 2.127422 14 H 4.823930 4.147145 4.928166 4.334551 2.134316 15 C 3.495591 4.013732 4.453239 4.836244 2.595409 16 C 4.015172 3.933549 1.426989 1.427139 4.564215 17 H 3.483568 3.405907 2.070438 2.070591 4.524605 18 H 5.037919 4.954497 2.074730 2.074676 5.606413 19 H 5.328894 4.563363 3.296087 2.108323 3.668907 20 H 4.631008 5.274511 2.108467 3.296038 4.634286 21 H 4.150014 4.826819 5.458067 5.935134 3.378900 22 H 4.085178 4.697331 4.120871 4.695820 3.283357 23 H 2.436557 4.305452 4.058535 5.295658 3.948455 11 12 13 14 15 11 H 0.000000 12 C 2.222708 0.000000 13 H 2.555176 1.100780 0.000000 14 H 2.511806 1.099261 1.741030 0.000000 15 C 3.575115 1.559750 2.193234 2.189624 0.000000 16 C 4.986430 5.251003 6.313502 5.254358 5.197735 17 H 4.949968 5.425687 6.425302 5.625327 5.384064 18 H 5.949658 6.264660 7.336066 6.165708 6.207843 19 H 3.819615 3.751297 4.716199 3.103415 4.227272 20 H 5.354883 4.297503 5.337697 4.038279 3.684467 21 H 4.291333 2.190025 2.308374 2.834365 1.099269 22 H 4.185273 2.192294 2.936088 2.306837 1.100485 23 H 5.036838 3.574925 4.189341 4.288746 2.222593 16 17 18 19 20 16 C 0.000000 17 H 1.093185 0.000000 18 H 1.104416 1.810040 0.000000 19 H 3.227000 4.036509 3.742667 0.000000 20 H 3.226788 4.036754 3.741906 2.788971 0.000000 21 H 6.268622 6.418441 7.276503 5.235227 4.565292 22 H 5.030178 5.421815 5.935450 3.807367 2.892316 23 H 5.045337 4.999519 6.013539 5.399847 3.892608 21 22 23 21 H 0.000000 22 H 1.742044 0.000000 23 H 2.515485 2.551039 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7527411 0.7175281 0.6967355 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.2655054140 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000189 0.000018 0.000190 Rot= 1.000000 -0.000073 0.000031 -0.000045 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525616973 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-02 5.23D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-04 2.57D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.33D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.41D-10 3.21D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.95D-13 1.05D-07. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.89D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066713 -0.000043168 -0.000077906 2 6 -0.000500825 0.000047469 0.000277831 3 6 -0.000562357 -0.000007378 0.000176693 4 6 0.000404743 -0.000021446 -0.000201551 5 6 0.000374712 -0.000019724 -0.000200811 6 1 -0.000087469 0.000016332 0.000026471 7 1 0.000027664 -0.000015159 -0.000043889 8 8 0.000305811 -0.000007996 -0.000130571 9 8 0.000243411 -0.000005281 -0.000142519 10 6 -0.000000670 0.000020435 -0.000165104 11 1 0.000030255 -0.000015002 -0.000024923 12 6 -0.000908299 0.000033700 0.000330738 13 1 0.000188665 -0.000178924 0.000151848 14 1 -0.000290660 -0.000065271 0.000265711 15 6 0.000295591 -0.000020167 -0.000457587 16 6 0.000066048 0.000007659 0.000055435 17 1 -0.000016792 0.000000456 -0.000009626 18 1 -0.000000420 0.000002615 0.000030835 19 1 0.000038712 -0.000004084 -0.000019950 20 1 0.000047933 0.000000333 -0.000020396 21 1 0.000334554 0.000070923 -0.000134000 22 1 0.000014304 0.000186194 0.000274781 23 1 -0.000071624 0.000017482 0.000038490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908299 RMS 0.000210443 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 = 0.000000531 at pt 11 Maximum DWI gradient std dev = 0.177655002 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 11.94639 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042120 0.732542 1.512556 2 6 0 -1.083897 -0.733168 1.537744 3 6 0 -1.701546 -1.429321 0.573822 4 6 0 1.398626 -0.666709 -1.346934 5 6 0 1.396387 0.663548 -1.347202 6 1 0 -0.594153 -1.250843 2.359227 7 1 0 -0.494355 1.248565 2.297533 8 8 0 2.043461 -1.151102 -0.216748 9 8 0 2.040119 1.150468 -0.217685 10 6 0 -1.658508 1.430220 0.548992 11 1 0 -1.621595 2.518210 0.549257 12 6 0 -2.458019 0.779120 -0.555290 13 1 0 -3.507995 1.092083 -0.444662 14 1 0 -2.142153 1.201650 -1.519561 15 6 0 -2.372126 -0.776518 -0.612218 16 6 0 2.670559 0.000694 0.345773 17 1 0 2.538186 0.000882 1.430926 18 1 0 3.742402 0.002340 0.079656 19 1 0 0.970353 1.392007 -2.018225 20 1 0 0.977264 -1.396927 -2.019069 21 1 0 -3.380234 -1.198177 -0.730292 22 1 0 -1.829700 -1.087072 -1.518355 23 1 0 -1.711609 -2.517520 0.602672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466522 0.000000 3 C 2.447389 1.339874 0.000000 4 C 4.011463 3.806403 3.725849 0.000000 5 C 3.758896 4.052843 4.203287 1.330259 0.000000 6 H 2.202577 1.087507 2.108517 4.248295 4.622203 7 H 1.087435 2.202750 3.405813 4.531423 4.147438 8 O 4.007421 3.610163 3.837641 1.388441 2.233738 9 O 3.559297 4.048344 4.613226 2.233573 1.388269 10 C 1.339830 2.447051 2.859973 4.163859 3.676374 11 H 2.110058 3.440594 3.948417 4.781316 4.018027 12 C 2.506577 2.925067 2.593136 4.194143 3.936614 13 H 3.168676 3.624600 3.264666 5.289837 5.005115 14 H 3.259427 3.769687 3.390928 4.007204 3.583368 15 C 2.925891 2.506740 1.510801 3.843233 4.100693 16 C 3.959920 4.006904 4.605676 2.220022 2.220147 17 H 3.655213 3.697259 4.555813 3.075838 3.075846 18 H 5.047579 5.095110 5.650701 2.824194 2.824342 19 H 4.117203 4.623984 4.670936 2.207342 1.078160 20 H 4.591833 4.164117 3.728291 1.078207 2.207403 21 H 3.771581 3.260887 2.138255 4.847702 5.163594 22 H 3.621837 3.165630 2.123856 3.260089 3.674452 23 H 3.440786 2.110045 1.088628 4.110965 4.856011 6 7 8 9 10 6 H 0.000000 7 H 2.502160 0.000000 8 O 3.688171 4.303548 0.000000 9 O 4.398427 3.572045 2.301573 0.000000 10 C 3.405569 2.108471 4.577572 3.787598 0.000000 11 H 4.305507 2.437035 5.242447 3.983349 1.088616 12 C 4.011129 3.494990 4.909551 4.526050 1.510824 13 H 4.673496 4.077517 5.991869 5.553062 2.126566 14 H 4.843142 4.157841 4.975151 4.380514 2.136602 15 C 3.495090 4.011687 4.449058 4.830821 2.593713 16 C 4.034685 3.922145 1.426995 1.427207 4.563514 17 H 3.498586 3.391758 2.070423 2.070637 4.520294 18 H 5.056938 4.941878 2.074774 2.074699 5.606153 19 H 5.347375 4.559793 3.296101 2.108242 3.674639 20 H 4.654048 5.272318 2.108451 3.296038 4.640581 21 H 4.160547 4.845882 5.448157 5.929513 3.392547 22 H 4.072965 4.668978 4.086521 4.655516 3.261900 23 H 2.436937 4.305538 4.079105 5.310611 3.948462 11 12 13 14 15 11 H 0.000000 12 C 2.223525 0.000000 13 H 2.565193 1.101196 0.000000 14 H 2.506854 1.099146 1.741533 0.000000 15 C 3.573171 1.559046 2.193158 2.188449 0.000000 16 C 4.980148 5.264995 6.323799 5.299430 5.191384 17 H 4.941463 5.432566 6.423772 5.661518 5.374937 18 H 5.943281 6.281064 7.350558 6.214807 6.202641 19 H 3.818179 3.777505 4.756223 3.157942 4.225106 20 H 5.355246 4.321921 5.365769 4.090584 3.685451 21 H 4.305994 2.188791 2.311536 2.813354 1.099100 22 H 4.161296 2.192020 2.952661 2.309952 1.100798 23 H 5.036817 3.572931 4.165710 4.303657 2.223359 16 17 18 19 20 16 C 0.000000 17 H 1.093197 0.000000 18 H 1.104386 1.809991 0.000000 19 H 3.227218 4.036083 3.743866 0.000000 20 H 3.226929 4.036435 3.742804 2.788943 0.000000 21 H 6.261573 6.413759 7.268370 5.224503 4.548432 22 H 4.991045 5.381480 5.898201 3.773062 2.868060 23 H 5.060711 5.008903 6.030711 5.417234 3.919093 21 22 23 21 H 0.000000 22 H 1.742856 0.000000 23 H 2.510332 2.561031 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7525633 0.7150990 0.6946309 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.9253359291 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000124 0.000020 0.000175 Rot= 1.000000 -0.000073 0.000020 -0.000055 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525797832 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-02 5.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-07 1.00D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.41D-10 3.08D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.94D-13 1.03D-07. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.82D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169425 -0.000053521 -0.000155344 2 6 -0.000594969 0.000063432 0.000324425 3 6 -0.000657459 -0.000004100 0.000200121 4 6 0.000409846 -0.000028413 -0.000201287 5 6 0.000363501 -0.000029401 -0.000199064 6 1 -0.000109474 0.000021082 0.000033787 7 1 0.000045530 -0.000020293 -0.000063295 8 8 0.000309641 -0.000011761 -0.000123541 9 8 0.000218995 -0.000007439 -0.000134711 10 6 0.000074548 0.000023423 -0.000253059 11 1 0.000046829 -0.000019520 -0.000038560 12 6 -0.001120128 0.000019088 0.000449861 13 1 0.000233329 -0.000227282 0.000194486 14 1 -0.000355218 -0.000077353 0.000325145 15 6 0.000484650 0.000007378 -0.000596394 16 6 0.000061352 0.000010257 0.000056605 17 1 -0.000016844 0.000000515 -0.000004297 18 1 0.000003929 0.000003751 0.000029023 19 1 0.000036096 -0.000004174 -0.000020673 20 1 0.000049084 -0.000001269 -0.000021480 21 1 0.000407143 0.000081177 -0.000171252 22 1 0.000029839 0.000232572 0.000322553 23 1 -0.000089646 0.000021855 0.000046950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120128 RMS 0.000254213 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 = 0.000000661 at pt 13 Maximum DWI gradient std dev = 0.157374215 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 12.21166 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039376 0.732367 1.509426 2 6 0 -1.093167 -0.732827 1.542099 3 6 0 -1.710828 -1.429031 0.577973 4 6 0 1.404459 -0.667158 -1.349767 5 6 0 1.401445 0.663090 -1.350009 6 1 0 -0.611980 -1.250068 2.368930 7 1 0 -0.483107 1.247744 2.288843 8 8 0 2.046781 -1.151256 -0.218021 9 8 0 2.042297 1.150393 -0.219074 10 6 0 -1.656115 1.430237 0.545996 11 1 0 -1.612595 2.517941 0.541673 12 6 0 -2.472751 0.777748 -0.544944 13 1 0 -3.524669 1.072092 -0.402526 14 1 0 -2.190265 1.212958 -1.513738 15 6 0 -2.362407 -0.774695 -0.617864 16 6 0 2.671373 0.000876 0.346588 17 1 0 2.535252 0.001026 1.431288 18 1 0 3.744117 0.003102 0.084217 19 1 0 0.976290 1.391296 -2.021853 20 1 0 0.985472 -1.397603 -2.023147 21 1 0 -3.360789 -1.208672 -0.767710 22 1 0 -1.790547 -1.066335 -1.512418 23 1 0 -1.727972 -2.516996 0.610918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466545 0.000000 3 C 2.447467 1.340053 0.000000 4 C 4.013226 3.821693 3.741878 0.000000 5 C 3.760156 4.066443 4.216673 1.330252 0.000000 6 H 2.202604 1.087534 2.108796 4.270189 4.641612 7 H 1.087446 2.202830 3.405803 4.524294 4.139396 8 O 4.007052 3.623862 3.851024 1.388444 2.233765 9 O 3.557971 4.059480 4.623273 2.233561 1.388226 10 C 1.339994 2.447034 2.859970 4.166545 3.678590 11 H 2.110308 3.440661 3.948361 4.777554 4.012901 12 C 2.505406 2.922471 2.590626 4.215241 3.958620 13 H 3.153991 3.598819 3.241453 5.312115 5.033051 14 H 3.270326 3.785213 3.403707 4.060021 3.637244 15 C 2.923527 2.505626 1.510874 3.838819 4.095100 16 C 3.956884 4.017379 4.615394 2.220126 2.220290 17 H 3.649511 3.703545 4.560965 3.075618 3.075624 18 H 5.044289 5.105519 5.661380 2.824810 2.825013 19 H 4.119105 4.636411 4.683369 2.207321 1.078154 20 H 4.595199 4.180149 3.746578 1.078212 2.207397 21 H 3.787075 3.271659 2.140513 4.831110 5.149897 22 H 3.595988 3.150815 2.123120 3.223951 3.634019 23 H 3.440907 2.110292 1.088598 4.132591 4.873544 6 7 8 9 10 6 H 0.000000 7 H 2.502416 0.000000 8 O 3.710941 4.294170 0.000000 9 O 4.416464 3.560447 2.301653 0.000000 10 C 3.405486 2.108735 4.578129 3.787069 0.000000 11 H 4.305577 2.437570 5.237478 3.975822 1.088583 12 C 4.008138 3.494271 4.924845 4.542104 1.510889 13 H 4.642969 4.065147 6.001531 5.570538 2.125902 14 H 4.861336 4.168359 5.022046 4.426584 2.138932 15 C 3.494412 4.008862 4.443266 4.823527 2.591360 16 C 4.054027 3.908680 1.426992 1.427270 4.561797 17 H 3.514182 3.376418 2.070405 2.070686 4.515965 18 H 5.076015 4.927365 2.074811 2.074717 5.604681 19 H 5.364549 4.553301 3.296109 2.108179 3.677625 20 H 4.675891 5.267622 2.108446 3.296034 4.644906 21 H 4.170873 4.863902 5.435740 5.921108 3.405228 22 H 4.060497 4.638312 4.050649 4.612733 3.238520 23 H 2.437448 4.305622 4.098919 5.324805 3.948420 11 12 13 14 15 11 H 0.000000 12 C 2.224607 0.000000 13 H 2.576435 1.101568 0.000000 14 H 2.502279 1.098985 1.742202 0.000000 15 C 3.570462 1.558067 2.192680 2.187004 0.000000 16 C 4.972531 5.278293 6.332426 5.344669 5.183688 17 H 4.932638 5.439567 6.421269 5.698462 5.365429 18 H 5.935322 6.296456 7.363077 6.263712 6.195766 19 H 3.813571 3.801788 4.794032 3.212018 4.220143 20 H 5.353479 4.344714 5.391398 4.142442 3.683901 21 H 4.319526 2.187259 2.315621 2.791231 1.098888 22 H 4.134972 2.191358 2.968486 2.314077 1.101047 23 H 5.036735 3.570161 4.139655 4.317456 2.224416 16 17 18 19 20 16 C 0.000000 17 H 1.093207 0.000000 18 H 1.104365 1.809961 0.000000 19 H 3.227397 4.035765 3.744793 0.000000 20 H 3.227019 4.036224 3.743405 2.788915 0.000000 21 H 6.252331 6.407984 7.257676 5.209891 4.527891 22 H 4.950108 5.340150 5.858791 3.735621 2.841982 23 H 5.075804 5.018816 6.047484 5.433163 3.943870 21 22 23 21 H 0.000000 22 H 1.743706 0.000000 23 H 2.505677 2.572331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7530646 0.7131634 0.6929517 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.6861503907 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000082 0.000021 0.000177 Rot= 1.000000 -0.000073 0.000007 -0.000052 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526019137 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-02 5.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.29D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.41D-10 2.96D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.92D-13 9.99D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.75D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259240 -0.000062635 -0.000231194 2 6 -0.000685165 0.000075594 0.000358733 3 6 -0.000740646 0.000002678 0.000216021 4 6 0.000424774 -0.000037746 -0.000203205 5 6 0.000359595 -0.000038126 -0.000199988 6 1 -0.000129111 0.000024839 0.000040732 7 1 0.000062350 -0.000025085 -0.000080777 8 8 0.000320263 -0.000015745 -0.000118650 9 8 0.000195961 -0.000011639 -0.000129373 10 6 0.000135815 0.000023721 -0.000323075 11 1 0.000060931 -0.000023039 -0.000051426 12 6 -0.001295608 -0.000010189 0.000582774 13 1 0.000251364 -0.000258393 0.000227236 14 1 -0.000408519 -0.000085198 0.000355879 15 6 0.000652710 0.000055371 -0.000684964 16 6 0.000057961 0.000013555 0.000058560 17 1 -0.000016990 0.000000574 -0.000001871 18 1 0.000005691 0.000005050 0.000028326 19 1 0.000035951 -0.000005424 -0.000021621 20 1 0.000051446 -0.000002706 -0.000022290 21 1 0.000445513 0.000083638 -0.000197950 22 1 0.000062989 0.000265407 0.000345056 23 1 -0.000106515 0.000025497 0.000053068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295608 RMS 0.000292788 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 = 0.000000478 at pt 11 Maximum DWI gradient std dev = 0.134371584 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 12.47714 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036056 0.732129 1.505777 2 6 0 -1.102181 -0.732387 1.546155 3 6 0 -1.719771 -1.428658 0.581731 4 6 0 1.409671 -0.667667 -1.352242 5 6 0 1.405792 0.662575 -1.352447 6 1 0 -0.629772 -1.249043 2.378433 7 1 0 -0.470902 1.246701 2.279327 8 8 0 2.049731 -1.151429 -0.219070 9 8 0 2.043972 1.150274 -0.220220 10 6 0 -1.653398 1.430230 0.542611 11 1 0 -1.603050 2.517568 0.533439 12 6 0 -2.487189 0.776005 -0.534350 13 1 0 -3.539966 1.050732 -0.359960 14 1 0 -2.238814 1.223215 -1.506811 15 6 0 -2.352081 -0.772406 -0.623472 16 6 0 2.672041 0.001055 0.347313 17 1 0 2.532735 0.001146 1.431616 18 1 0 3.745536 0.003926 0.088116 19 1 0 0.981372 1.390506 -2.025042 20 1 0 0.992936 -1.398355 -2.026760 21 1 0 -3.339703 -1.218148 -0.805131 22 1 0 -1.751162 -1.044026 -1.505491 23 1 0 -1.744292 -2.516310 0.618808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466564 0.000000 3 C 2.447515 1.340271 0.000000 4 C 4.013637 3.835922 3.756696 0.000000 5 C 3.759907 4.078939 4.228882 1.330248 0.000000 6 H 2.202643 1.087561 2.109146 4.291300 4.660179 7 H 1.087457 2.202917 3.405738 4.515490 4.129524 8 O 4.005617 3.636779 3.863584 1.388445 2.233789 9 O 3.555346 4.069739 4.632470 2.233544 1.388187 10 C 1.340203 2.447009 2.859926 4.168217 3.679563 11 H 2.110619 3.440737 3.948247 4.772631 4.006332 12 C 2.503963 2.919246 2.587491 4.235405 3.979630 13 H 3.138797 3.571496 3.216717 5.332581 5.059270 14 H 3.280774 3.799595 3.415237 4.112271 3.690704 15 C 2.920488 2.504224 1.510959 3.833126 4.088054 16 C 3.953036 4.027395 4.624613 2.220192 2.220401 17 H 3.643639 3.709960 4.566229 3.075459 3.075467 18 H 5.040205 5.115505 5.671467 2.825232 2.825499 19 H 4.119485 4.647722 4.694585 2.207301 1.078147 20 H 4.597237 4.195087 3.763499 1.078215 2.207392 21 H 3.801403 3.281923 2.142867 4.812371 5.133848 22 H 3.568451 3.135418 2.122599 3.186848 3.591973 23 H 3.441027 2.110607 1.088560 4.153312 4.890213 6 7 8 9 10 6 H 0.000000 7 H 2.502759 0.000000 8 O 3.733133 4.283294 0.000000 9 O 4.433805 3.547059 2.301711 0.000000 10 C 3.405372 2.109067 4.578022 3.785609 0.000000 11 H 4.305650 2.438234 5.231694 3.967149 1.088542 12 C 4.004388 3.493386 4.939438 4.557431 1.510980 13 H 4.610530 4.052578 6.009498 5.586573 2.125509 14 H 4.878134 4.178625 5.068415 4.472460 2.141424 15 C 3.493560 4.005230 4.436569 4.815038 2.588341 16 C 4.073102 3.893893 1.426983 1.427329 4.559617 17 H 3.529998 3.360336 2.070383 2.070736 4.511798 18 H 5.094978 4.911644 2.074841 2.074730 5.602625 19 H 5.380854 4.545038 3.296113 2.108130 3.679189 20 H 4.696935 5.261324 2.108443 3.296024 4.648187 21 H 4.180880 4.880510 5.421616 5.910626 3.416714 22 H 4.047767 4.605578 4.014126 4.568361 3.213444 23 H 2.438114 4.305705 4.118197 5.338422 3.948322 11 12 13 14 15 11 H 0.000000 12 C 2.225964 0.000000 13 H 2.588708 1.101919 0.000000 14 H 2.498433 1.098803 1.742990 0.000000 15 C 3.566990 1.556848 2.191881 2.185319 0.000000 16 C 4.964261 5.291081 6.339644 5.389615 5.175178 17 H 4.923802 5.446565 6.417871 5.735459 5.355670 18 H 5.926558 6.311136 7.373948 6.312124 6.187890 19 H 3.807274 3.825009 4.830159 3.265907 4.213608 20 H 5.350535 4.366509 5.415113 4.193708 3.681055 21 H 4.331663 2.185577 2.320796 2.768495 1.098673 22 H 4.106595 2.190289 2.983299 2.319092 1.101289 23 H 5.036582 3.566653 4.111717 4.329764 2.225729 16 17 18 19 20 16 C 0.000000 17 H 1.093215 0.000000 18 H 1.104347 1.809941 0.000000 19 H 3.227539 4.035534 3.745484 0.000000 20 H 3.227068 4.036081 3.743782 2.788886 0.000000 21 H 6.241446 6.401191 7.245134 5.192778 4.505177 22 H 4.908137 5.298185 5.818203 3.696434 2.815554 23 H 5.090661 5.029036 6.063946 5.448156 3.967527 21 22 23 21 H 0.000000 22 H 1.744788 0.000000 23 H 2.501632 2.584631 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7541340 0.7115268 0.6915301 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.5156036144 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000049 0.000023 0.000183 Rot= 1.000000 -0.000071 -0.000002 -0.000049 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526277116 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-04 2.60D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.41D-10 2.91D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.89D-13 9.62D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.69D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333481 -0.000069824 -0.000307058 2 6 -0.000768929 0.000088360 0.000383861 3 6 -0.000813530 0.000011759 0.000225047 4 6 0.000446107 -0.000047535 -0.000208145 5 6 0.000367399 -0.000046129 -0.000204177 6 1 -0.000146327 0.000028377 0.000047292 7 1 0.000077474 -0.000029135 -0.000097013 8 8 0.000334445 -0.000019183 -0.000113367 9 8 0.000175042 -0.000016196 -0.000124827 10 6 0.000174256 0.000020745 -0.000383984 11 1 0.000071833 -0.000025856 -0.000063813 12 6 -0.001445406 -0.000056424 0.000717472 13 1 0.000257489 -0.000281759 0.000252688 14 1 -0.000445748 -0.000086904 0.000379986 15 6 0.000811674 0.000112544 -0.000748139 16 6 0.000055518 0.000017137 0.000062174 17 1 -0.000017243 0.000000718 -0.000000492 18 1 0.000006507 0.000006448 0.000028253 19 1 0.000036999 -0.000006554 -0.000022653 20 1 0.000054807 -0.000003948 -0.000023413 21 1 0.000474071 0.000085274 -0.000218150 22 1 0.000081837 0.000289587 0.000360835 23 1 -0.000121755 0.000028496 0.000057624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445406 RMS 0.000328036 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 = 0.000000580 at pt 31 Maximum DWI gradient std dev = 0.116955638 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 12.74268 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032398 0.731826 1.501701 2 6 0 -1.111107 -0.731848 1.549987 3 6 0 -1.728484 -1.428212 0.585139 4 6 0 1.414613 -0.668216 -1.354528 5 6 0 1.409815 0.662024 -1.354704 6 1 0 -0.647709 -1.247751 2.387816 7 1 0 -0.457994 1.245445 2.269065 8 8 0 2.052489 -1.151603 -0.219964 9 8 0 2.045328 1.150135 -0.221205 10 6 0 -1.650676 1.430171 0.538971 11 1 0 -1.593312 2.517057 0.524655 12 6 0 -2.501423 0.773867 -0.523515 13 1 0 -3.553956 1.028172 -0.317424 14 1 0 -2.287407 1.232396 -1.498651 15 6 0 -2.341429 -0.769702 -0.628918 16 6 0 2.672620 0.001257 0.348011 17 1 0 2.530455 0.001276 1.431947 18 1 0 3.746780 0.004833 0.091654 19 1 0 0.986111 1.389658 -2.028059 20 1 0 1.000112 -1.399166 -2.030141 21 1 0 -3.317392 -1.226553 -0.841980 22 1 0 -1.712325 -1.020487 -1.497635 23 1 0 -1.760675 -2.515469 0.626385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466584 0.000000 3 C 2.447527 1.340525 0.000000 4 C 4.013232 3.849612 3.770804 0.000000 5 C 3.758767 4.090862 4.240401 1.330248 0.000000 6 H 2.202705 1.087589 2.109569 4.312096 4.678365 7 H 1.087470 2.203025 3.405612 4.505461 4.118348 8 O 4.003494 3.649283 3.875624 1.388446 2.233810 9 O 3.551871 4.079468 4.641090 2.233522 1.388146 10 C 1.340449 2.446960 2.859815 4.169480 3.680036 11 H 2.110993 3.440815 3.948047 4.767065 3.998989 12 C 2.502260 2.915401 2.583738 4.255059 4.000146 13 H 3.123346 3.542937 3.190736 5.351635 5.084194 14 H 3.290552 3.812627 3.425407 4.163899 3.743727 15 C 2.916794 2.502548 1.511050 3.826834 4.080249 16 C 3.948657 4.037175 4.633500 2.220228 2.220479 17 H 3.637649 3.716501 4.571551 3.075348 3.075361 18 H 5.035603 5.125281 5.681167 2.825498 2.825819 19 H 4.119020 4.658489 4.705127 2.207284 1.078139 20 H 4.598493 4.209498 3.779652 1.078217 2.207391 21 H 3.814353 3.291493 2.145219 4.792319 5.116258 22 H 3.539622 3.119740 2.122369 3.149971 3.549512 23 H 3.441147 2.110991 1.088514 4.173585 4.906442 6 7 8 9 10 6 H 0.000000 7 H 2.503222 0.000000 8 O 3.755108 4.271257 0.000000 9 O 4.450763 3.532301 2.301749 0.000000 10 C 3.405207 2.109464 4.577660 3.783746 0.000000 11 H 4.305729 2.439038 5.225456 3.957838 1.088493 12 C 3.999880 3.492347 4.953554 4.572298 1.511086 13 H 4.576507 4.040063 6.016074 5.601438 2.125439 14 H 4.893298 4.188389 5.114019 4.517878 2.143932 15 C 3.492549 4.000805 4.429402 4.805792 2.584675 16 C 4.092116 3.878041 1.426970 1.427384 4.557319 17 H 3.546052 3.343584 2.070360 2.070782 4.507883 18 H 5.113987 4.894932 2.074866 2.074738 5.600376 19 H 5.396781 4.535583 3.296115 2.108087 3.680208 20 H 4.717688 5.253876 2.108442 3.296007 4.651039 21 H 4.190374 4.895460 5.406306 5.898540 3.426828 22 H 4.035070 4.571195 3.977872 4.523365 3.187051 23 H 2.438943 4.305792 4.137228 5.351702 3.948141 11 12 13 14 15 11 H 0.000000 12 C 2.227563 0.000000 13 H 2.601922 1.102256 0.000000 14 H 2.495173 1.098610 1.743889 0.000000 15 C 3.562750 1.555414 2.190799 2.183518 0.000000 16 C 4.955666 5.303509 6.345676 5.433943 5.166183 17 H 4.915057 5.453488 6.413647 5.771989 5.345729 18 H 5.917376 6.325337 7.383448 6.359826 6.179434 19 H 3.800105 3.847824 4.865095 3.319778 4.206299 20 H 5.346927 4.387795 5.437361 4.244453 3.677709 21 H 4.342207 2.183782 2.326996 2.745636 1.098460 22 H 4.076523 2.188902 2.996916 2.325124 1.101515 23 H 5.036335 3.562401 4.082159 4.340474 2.227277 16 17 18 19 20 16 C 0.000000 17 H 1.093219 0.000000 18 H 1.104333 1.809929 0.000000 19 H 3.227643 4.035374 3.745960 0.000000 20 H 3.227085 4.035993 3.743984 2.788860 0.000000 21 H 6.229273 6.393405 7.231218 5.174117 4.481335 22 H 4.866017 5.256200 5.777452 3.656734 2.790031 23 H 5.105439 5.039517 6.080289 5.462684 3.990639 21 22 23 21 H 0.000000 22 H 1.746020 0.000000 23 H 2.498152 2.597839 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7556964 0.7100546 0.6902492 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.3915218181 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000025 0.000024 0.000194 Rot= 1.000000 -0.000065 -0.000007 -0.000050 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526564482 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.69D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-02 5.05D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-04 2.60D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.26D-07 1.15D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.41D-10 2.93D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.85D-13 9.27D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.64D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388707 -0.000076760 -0.000374407 2 6 -0.000840410 0.000100530 0.000398130 3 6 -0.000865068 0.000021995 0.000224047 4 6 0.000474587 -0.000055575 -0.000217280 5 6 0.000384477 -0.000053963 -0.000211848 6 1 -0.000160983 0.000032156 0.000051822 7 1 0.000089402 -0.000033383 -0.000111829 8 8 0.000349139 -0.000021519 -0.000107577 9 8 0.000158872 -0.000020037 -0.000119006 10 6 0.000186825 0.000014539 -0.000427633 11 1 0.000078767 -0.000028801 -0.000074554 12 6 -0.001552490 -0.000106256 0.000836176 13 1 0.000260157 -0.000298088 0.000268468 14 1 -0.000461009 -0.000086420 0.000395800 15 6 0.000929408 0.000172629 -0.000778267 16 6 0.000053856 0.000020482 0.000067775 17 1 -0.000017579 0.000000848 0.000000469 18 1 0.000006906 0.000007697 0.000028657 19 1 0.000037519 -0.000007367 -0.000023455 20 1 0.000059034 -0.000005076 -0.000024923 21 1 0.000489401 0.000086818 -0.000228124 22 1 0.000084778 0.000303950 0.000367751 23 1 -0.000134297 0.000031600 0.000059807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552490 RMS 0.000354983 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 = 0.000000628 at pt 12 Maximum DWI gradient std dev = 0.105458882 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 13.00825 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028524 0.731438 1.497264 2 6 0 -1.120132 -0.731219 1.553658 3 6 0 -1.737100 -1.427688 0.588229 4 6 0 1.419584 -0.668806 -1.356775 5 6 0 1.413790 0.661435 -1.356914 6 1 0 -0.666048 -1.246207 2.397171 7 1 0 -0.444453 1.243926 2.258078 8 8 0 2.055208 -1.151775 -0.220767 9 8 0 2.046490 1.149981 -0.222082 10 6 0 -1.648113 1.430045 0.535192 11 1 0 -1.583506 2.516383 0.515378 12 6 0 -2.515509 0.771372 -0.512416 13 1 0 -3.566692 1.004631 -0.275167 14 1 0 -2.335695 1.240580 -1.489167 15 6 0 -2.330706 -0.766596 -0.634127 16 6 0 2.673152 0.001486 0.348731 17 1 0 2.528266 0.001413 1.432308 18 1 0 3.747935 0.005843 0.095067 19 1 0 0.990760 1.388747 -2.031030 20 1 0 1.007392 -1.400039 -2.033496 21 1 0 -3.294265 -1.233832 -0.877862 22 1 0 -1.674674 -0.995983 -1.488975 23 1 0 -1.777323 -2.514457 0.633689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466607 0.000000 3 C 2.447499 1.340811 0.000000 4 C 4.012412 3.863247 3.784653 0.000000 5 C 3.757144 4.102643 4.251603 1.330253 0.000000 6 H 2.202793 1.087620 2.110061 4.333055 4.696592 7 H 1.087484 2.203167 3.405415 4.494479 4.106158 8 O 4.000940 3.661726 3.887442 1.388450 2.233826 9 O 3.547822 4.088968 4.649359 2.233501 1.388104 10 C 1.340718 2.446855 2.859610 4.170788 3.680499 11 H 2.111429 3.440880 3.947733 4.761190 3.991252 12 C 2.500307 2.910931 2.579381 4.274577 4.020529 13 H 3.107804 3.513323 3.163706 5.369657 5.108147 14 H 3.299499 3.824182 3.434173 4.214902 3.796252 15 C 2.912492 2.500629 1.511147 3.820531 4.072216 16 C 3.943902 4.046938 4.642222 2.220243 2.220530 17 H 3.631516 3.723208 4.576915 3.075281 3.075297 18 H 5.030626 5.135058 5.690680 2.825635 2.826002 19 H 4.118060 4.669058 4.715299 2.207268 1.078132 20 H 4.599392 4.223902 3.795582 1.078219 2.207396 21 H 3.825845 3.300268 2.147502 4.771685 5.097774 22 H 3.509860 3.104068 2.122509 3.114315 3.507575 23 H 3.441264 2.111441 1.088463 4.193875 4.922600 6 7 8 9 10 6 H 0.000000 7 H 2.503839 0.000000 8 O 3.777268 4.258211 0.000000 9 O 4.467669 3.516365 2.301773 0.000000 10 C 3.404958 2.109923 4.577319 3.781797 0.000000 11 H 4.305804 2.439998 5.218959 3.948135 1.088438 12 C 3.994600 3.491163 4.967395 4.586881 1.511194 13 H 4.541079 4.027775 6.021529 5.615315 2.125701 14 H 4.906674 4.197458 5.158704 4.562593 2.146321 15 C 3.491401 3.995623 4.422157 4.796134 2.580401 16 C 4.111338 3.861182 1.426953 1.427436 4.555094 17 H 3.562465 3.326078 2.070334 2.070827 4.504214 18 H 5.133280 4.877252 2.074887 2.074741 5.598160 19 H 5.412666 4.525180 3.296112 2.108048 3.681148 20 H 4.738657 5.245571 2.108445 3.295990 4.653948 21 H 4.199228 4.908649 5.390303 5.885259 3.435517 22 H 4.022694 4.535531 3.942670 4.478532 3.159678 23 H 2.439930 4.305883 4.156355 5.364886 3.947847 11 12 13 14 15 11 H 0.000000 12 C 2.229362 0.000000 13 H 2.615986 1.102580 0.000000 14 H 2.492321 1.098422 1.744942 0.000000 15 C 3.557755 1.553805 2.189466 2.181713 0.000000 16 C 4.946880 5.315685 6.350686 5.477387 5.156991 17 H 4.906373 5.460262 6.408622 5.807638 5.335692 18 H 5.907938 6.339227 7.391781 6.406631 6.170759 19 H 3.792440 3.870563 4.899078 3.373554 4.198687 20 H 5.343021 4.409029 5.458608 4.294809 3.674558 21 H 4.351083 2.181938 2.334133 2.723098 1.098254 22 H 4.045053 2.187285 3.009239 2.332201 1.101708 23 H 5.035962 3.557408 4.051154 4.349552 2.229038 16 17 18 19 20 16 C 0.000000 17 H 1.093221 0.000000 18 H 1.104320 1.809925 0.000000 19 H 3.227723 4.035261 3.746295 0.000000 20 H 3.227079 4.035954 3.744044 2.788836 0.000000 21 H 6.216157 6.384715 7.216368 5.154527 4.457282 22 H 4.824490 5.214729 5.737381 3.617361 2.766449 23 H 5.120342 5.050296 6.096762 5.477044 4.013781 21 22 23 21 H 0.000000 22 H 1.747313 0.000000 23 H 2.495175 2.611896 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7576903 0.7086436 0.6890192 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.2964836207 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000011 0.000025 0.000208 Rot= 1.000000 -0.000062 -0.000009 -0.000048 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526870417 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.69D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-04 2.60D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.26D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.41D-10 2.93D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-13 8.96D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.61D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421008 -0.000085553 -0.000423261 2 6 -0.000889472 0.000109894 0.000399346 3 6 -0.000888741 0.000032455 0.000211956 4 6 0.000507455 -0.000062120 -0.000228337 5 6 0.000404761 -0.000060133 -0.000220732 6 1 -0.000171519 0.000035835 0.000053047 7 1 0.000096395 -0.000038267 -0.000123824 8 8 0.000365466 -0.000023197 -0.000103753 9 8 0.000145789 -0.000023576 -0.000112010 10 6 0.000177025 0.000007680 -0.000446394 11 1 0.000081218 -0.000032205 -0.000082073 12 6 -0.001605988 -0.000145173 0.000918834 13 1 0.000264122 -0.000304992 0.000270027 14 1 -0.000462222 -0.000091035 0.000402093 15 6 0.000979392 0.000225801 -0.000772455 16 6 0.000052745 0.000023327 0.000074496 17 1 -0.000018064 0.000000823 0.000001114 18 1 0.000007028 0.000008868 0.000029426 19 1 0.000038063 -0.000008570 -0.000024067 20 1 0.000063587 -0.000005906 -0.000026575 21 1 0.000489308 0.000089693 -0.000223893 22 1 0.000085477 0.000311232 0.000368051 23 1 -0.000142834 0.000035120 0.000058987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605988 RMS 0.000369605 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 = 0.000000599 at pt 12 Maximum DWI gradient std dev = 0.098447730 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 13.27382 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024548 0.730951 1.492528 2 6 0 -1.129308 -0.730505 1.557195 3 6 0 -1.745688 -1.427073 0.591035 4 6 0 1.424772 -0.669444 -1.359082 5 6 0 1.417871 0.660800 -1.359153 6 1 0 -0.684798 -1.244418 2.406482 7 1 0 -0.430440 1.242116 2.246449 8 8 0 2.057996 -1.151960 -0.221534 9 8 0 2.047534 1.149801 -0.222881 10 6 0 -1.645829 1.429856 0.531359 11 1 0 -1.573801 2.515545 0.505731 12 6 0 -2.529501 0.768585 -0.501071 13 1 0 -3.578239 0.980318 -0.233351 14 1 0 -2.383575 1.247756 -1.478437 15 6 0 -2.320089 -0.763096 -0.639042 16 6 0 2.673662 0.001731 0.349505 17 1 0 2.526063 0.001530 1.432715 18 1 0 3.749057 0.006966 0.098516 19 1 0 0.995455 1.387757 -2.034025 20 1 0 1.015028 -1.400978 -2.036965 21 1 0 -3.270567 -1.240028 -0.912655 22 1 0 -1.638313 -0.970571 -1.479453 23 1 0 -1.794287 -2.513258 0.640705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466633 0.000000 3 C 2.447407 1.341118 0.000000 4 C 4.011478 3.877077 3.798523 0.000000 5 C 3.755318 4.114479 4.262693 1.330262 0.000000 6 H 2.202913 1.087651 2.110616 4.354349 4.714985 7 H 1.087498 2.203343 3.405120 4.482825 4.093232 8 O 3.998180 3.674290 3.899227 1.388456 2.233839 9 O 3.543410 4.098359 4.657389 2.233481 1.388060 10 C 1.341008 2.446690 2.859296 4.172460 3.681269 11 H 2.111924 3.440929 3.947285 4.755326 3.983462 12 C 2.498146 2.905903 2.574485 4.294227 4.040998 13 H 3.092277 3.482849 3.135823 5.386938 5.131338 14 H 3.307669 3.834288 3.441558 4.265373 3.848342 15 C 2.907609 2.498495 1.511255 3.814606 4.064281 16 C 3.938911 4.056755 4.650857 2.220241 2.220562 17 H 3.625254 3.730027 4.582269 3.075252 3.075265 18 H 5.025408 5.144905 5.700111 2.825672 2.826080 19 H 4.116841 4.679585 4.725259 2.207246 1.078125 20 H 4.600251 4.238596 3.811642 1.078220 2.207406 21 H 3.835917 3.308287 2.149726 4.750902 5.078775 22 H 3.479160 3.088357 2.122933 3.080204 3.466425 23 H 3.441365 2.111956 1.088406 4.214397 4.938829 6 7 8 9 10 6 H 0.000000 7 H 2.504628 0.000000 8 O 3.799729 4.244391 0.000000 9 O 4.484582 3.499495 2.301785 0.000000 10 C 3.404616 2.110439 4.577220 3.779979 0.000000 11 H 4.305869 2.441106 5.212433 3.938299 1.088378 12 C 3.988606 3.489865 4.981141 4.601300 1.511313 13 H 4.504461 4.015792 6.026101 5.628335 2.126281 14 H 4.918270 4.205894 5.202499 4.606598 2.148653 15 C 3.490138 3.989700 4.415106 4.786282 2.575558 16 C 4.130774 3.843488 1.426931 1.427490 4.553089 17 H 3.579139 3.307888 2.070306 2.070873 4.500804 18 H 5.152837 4.858745 2.074904 2.074741 5.596138 19 H 5.428600 4.514072 3.296100 2.108017 3.682303 20 H 4.760057 5.236693 2.108454 3.295974 4.657260 21 H 4.207481 4.920091 5.373917 5.871053 3.442852 22 H 4.010571 4.498587 3.908703 4.434007 3.131369 23 H 2.441084 4.305964 4.175724 5.378046 3.947423 11 12 13 14 15 11 H 0.000000 12 C 2.231341 0.000000 13 H 2.630767 1.102886 0.000000 14 H 2.489969 1.098246 1.746134 0.000000 15 C 3.552033 1.552075 2.187925 2.179940 0.000000 16 C 4.938077 5.327706 6.354811 5.519927 5.147789 17 H 4.897801 5.466866 6.402835 5.842296 5.325600 18 H 5.898441 6.352940 7.399109 6.452558 6.162103 19 H 3.784619 3.893409 4.932252 3.427262 4.191059 20 H 5.339147 4.430537 5.479206 4.344910 3.672069 21 H 4.358344 2.180162 2.342233 2.701098 1.098060 22 H 4.012247 2.185432 3.020274 2.340169 1.101888 23 H 5.035444 3.551716 4.018897 4.356977 2.230983 16 17 18 19 20 16 C 0.000000 17 H 1.093220 0.000000 18 H 1.104308 1.809925 0.000000 19 H 3.227795 4.035179 3.746550 0.000000 20 H 3.227057 4.035955 3.743995 2.788805 0.000000 21 H 6.202328 6.375197 7.200873 5.134361 4.433543 22 H 4.783679 5.173754 5.698185 3.578546 2.745230 23 H 5.135420 5.061310 6.113441 5.491335 4.037243 21 22 23 21 H 0.000000 22 H 1.748748 0.000000 23 H 2.492678 2.626648 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7600659 0.7072285 0.6877833 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.2187671167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000026 0.000224 Rot= 1.000000 -0.000061 -0.000009 -0.000044 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527183749 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.69D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-02 4.96D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.84D-04 2.60D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-07 1.18D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.42D-10 2.90D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.75D-13 8.64D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.53D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429101 -0.000094419 -0.000453469 2 6 -0.000910397 0.000117095 0.000389301 3 6 -0.000886182 0.000042675 0.000191946 4 6 0.000541959 -0.000066937 -0.000238863 5 6 0.000424460 -0.000065796 -0.000229269 6 1 -0.000176572 0.000038948 0.000051560 7 1 0.000098180 -0.000042777 -0.000132104 8 8 0.000384476 -0.000024738 -0.000103015 9 8 0.000133764 -0.000027070 -0.000104545 10 6 0.000145520 0.000001887 -0.000443707 11 1 0.000079104 -0.000035426 -0.000086173 12 6 -0.001615288 -0.000174425 0.000962371 13 1 0.000268912 -0.000303303 0.000258831 14 1 -0.000448925 -0.000097158 0.000405703 15 6 0.000978685 0.000267548 -0.000742541 16 6 0.000051758 0.000026055 0.000081518 17 1 -0.000018728 0.000000621 0.000001531 18 1 0.000006973 0.000010041 0.000030488 19 1 0.000040248 -0.000009621 -0.000025152 20 1 0.000068107 -0.000006395 -0.000028108 21 1 0.000480742 0.000094315 -0.000208634 22 1 0.000070857 0.000310538 0.000366524 23 1 -0.000146753 0.000038340 0.000055807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615288 RMS 0.000373255 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 = 0.000000601 at pt 12 Maximum DWI gradient std dev = 0.095250520 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 13.53940 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020567 0.730366 1.487534 2 6 0 -1.138651 -0.729704 1.560609 3 6 0 -1.754260 -1.426359 0.593576 4 6 0 1.430365 -0.670140 -1.361528 5 6 0 1.422209 0.660107 -1.361500 6 1 0 -0.703932 -1.242378 2.415733 7 1 0 -0.416079 1.240015 2.234217 8 8 0 2.060966 -1.152160 -0.222309 9 8 0 2.048507 1.149594 -0.223629 10 6 0 -1.643965 1.429607 0.527556 11 1 0 -1.564392 2.514543 0.495808 12 6 0 -2.543494 0.765542 -0.489469 13 1 0 -3.588715 0.955371 -0.192061 14 1 0 -2.431002 1.253993 -1.466467 15 6 0 -2.309743 -0.759230 -0.643613 16 6 0 2.674167 0.002005 0.350364 17 1 0 2.523744 0.001626 1.433183 18 1 0 3.750189 0.008243 0.102154 19 1 0 1.000452 1.386669 -2.037195 20 1 0 1.023280 -1.401998 -2.040665 21 1 0 -3.246563 -1.245205 -0.946143 22 1 0 -1.603544 -0.944394 -1.469140 23 1 0 -1.811555 -2.511860 0.647414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466659 0.000000 3 C 2.447229 1.341438 0.000000 4 C 4.010691 3.891308 3.812629 0.000000 5 C 3.753543 4.126536 4.273829 1.330272 0.000000 6 H 2.203073 1.087682 2.111230 4.376115 4.733647 7 H 1.087512 2.203554 3.404699 4.470731 4.079801 8 O 3.995412 3.687115 3.911113 1.388461 2.233849 9 O 3.538792 4.107705 4.665233 2.233461 1.388019 10 C 1.341313 2.446460 2.858857 4.174816 3.682674 11 H 2.112475 3.440959 3.946684 4.749787 3.975967 12 C 2.495813 2.900374 2.569106 4.314305 4.061817 13 H 3.076858 3.451688 3.107265 5.403805 5.154040 14 H 3.315062 3.842970 3.447615 4.315491 3.900122 15 C 2.902181 2.496182 1.511376 3.809429 4.056765 16 C 3.933793 4.066653 4.659435 2.220225 2.220580 17 H 3.618861 3.736872 4.587526 3.075249 3.075261 18 H 5.020046 5.154844 5.709513 2.825625 2.826075 19 H 4.115698 4.690309 4.735243 2.207219 1.078117 20 H 4.601356 4.253833 3.828126 1.078221 2.207416 21 H 3.844570 3.315545 2.151864 4.730423 5.059660 22 H 3.447695 3.072718 2.123629 3.048180 3.426542 23 H 3.441437 2.112535 1.088344 4.235307 4.955233 6 7 8 9 10 6 H 0.000000 7 H 2.505610 0.000000 8 O 3.822573 4.229985 0.000000 9 O 4.501520 3.481863 2.301788 0.000000 10 C 3.404171 2.111004 4.577591 3.778497 0.000000 11 H 4.305921 2.442357 5.206114 3.928577 1.088313 12 C 3.981951 3.488478 4.994999 4.615695 1.511448 13 H 4.466841 4.004181 6.030050 5.640656 2.127158 14 H 4.928095 4.213689 5.245502 4.649898 2.150906 15 C 3.488790 3.983070 4.408513 4.776436 2.570196 16 C 4.150397 3.825074 1.426908 1.427543 4.551451 17 H 3.595948 3.289046 2.070275 2.070919 4.497675 18 H 5.172611 4.839499 2.074918 2.074739 5.594474 19 H 5.444758 4.502558 3.296082 2.107996 3.684119 20 H 4.782073 5.227485 2.108466 3.295957 4.661324 21 H 4.215114 4.929771 5.357468 5.856181 3.448874 22 H 3.998791 4.460556 3.876389 4.390166 3.102307 23 H 2.442409 4.306026 4.195429 5.391200 3.946848 11 12 13 14 15 11 H 0.000000 12 C 2.233476 0.000000 13 H 2.646141 1.103166 0.000000 14 H 2.488077 1.098073 1.747451 0.000000 15 C 3.545619 1.550268 2.186213 2.178270 0.000000 16 C 4.929441 5.339690 6.358209 5.561574 5.138757 17 H 4.889404 5.473304 6.396343 5.875874 5.315503 18 H 5.889081 6.366629 7.405615 6.497661 6.153695 19 H 3.777120 3.916735 4.964977 3.481122 4.183819 20 H 5.335639 4.452675 5.499548 4.395004 3.670687 21 H 4.364015 2.178523 2.351222 2.679901 1.097874 22 H 3.978291 2.183378 3.030007 2.348957 1.102042 23 H 5.034759 3.545363 3.985563 4.362781 2.233081 16 17 18 19 20 16 C 0.000000 17 H 1.093217 0.000000 18 H 1.104297 1.809931 0.000000 19 H 3.227856 4.035131 3.746723 0.000000 20 H 3.227022 4.035984 3.743860 2.788763 0.000000 21 H 6.188013 6.364921 7.185026 5.114127 4.410682 22 H 4.743952 5.133511 5.660295 3.540811 2.726949 23 H 5.150675 5.072461 6.130353 5.505728 4.061262 21 22 23 21 H 0.000000 22 H 1.750292 0.000000 23 H 2.490599 2.641972 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7627807 0.7057489 0.6864873 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.1474016458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.20D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000004 0.000027 0.000240 Rot= 1.000000 -0.000062 -0.000009 -0.000042 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527493172 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-02 4.92D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-04 2.60D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.43D-10 2.94D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.71D-13 8.53D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.48D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413799 -0.000100618 -0.000462025 2 6 -0.000899401 0.000121443 0.000367373 3 6 -0.000855169 0.000051881 0.000164460 4 6 0.000576427 -0.000071600 -0.000248096 5 6 0.000445109 -0.000071484 -0.000238334 6 1 -0.000175313 0.000041351 0.000047211 7 1 0.000094527 -0.000046500 -0.000136407 8 8 0.000404663 -0.000026010 -0.000104199 9 8 0.000123178 -0.000029993 -0.000096944 10 6 0.000092179 -0.000003018 -0.000419125 11 1 0.000072398 -0.000038021 -0.000086562 12 6 -0.001580067 -0.000193673 0.000967321 13 1 0.000273167 -0.000291564 0.000235515 14 1 -0.000419806 -0.000100881 0.000405233 15 6 0.000923811 0.000296316 -0.000686307 16 6 0.000050584 0.000028669 0.000089013 17 1 -0.000019594 0.000000404 0.000001777 18 1 0.000006740 0.000011251 0.000031826 19 1 0.000043175 -0.000009814 -0.000026731 20 1 0.000072635 -0.000006589 -0.000029345 21 1 0.000461003 0.000099017 -0.000183406 22 1 0.000041190 0.000298235 0.000357349 23 1 -0.000145236 0.000041196 0.000050402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580067 RMS 0.000365270 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 = 0.000000592 at pt 24 Maximum DWI gradient std dev = 0.094748203 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 13.80497 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016668 0.729682 1.482324 2 6 0 -1.148182 -0.728817 1.563902 3 6 0 -1.762846 -1.425535 0.595860 4 6 0 1.436611 -0.670921 -1.364213 5 6 0 1.427011 0.659327 -1.364067 6 1 0 -0.723418 -1.240096 2.424881 7 1 0 -0.401461 1.237617 2.221402 8 8 0 2.064258 -1.152381 -0.223128 9 8 0 2.049457 1.149356 -0.224358 10 6 0 -1.642676 1.429299 0.523886 11 1 0 -1.555485 2.513374 0.485713 12 6 0 -2.557604 0.762290 -0.477573 13 1 0 -3.598274 0.929990 -0.151362 14 1 0 -2.477923 1.259440 -1.453218 15 6 0 -2.299918 -0.755027 -0.647779 16 6 0 2.674683 0.002327 0.351355 17 1 0 2.521180 0.001711 1.433736 18 1 0 3.751382 0.009736 0.106171 19 1 0 1.006059 1.385453 -2.040723 20 1 0 1.032499 -1.403138 -2.044740 21 1 0 -3.222682 -1.249393 -0.977986 22 1 0 -1.570901 -0.917706 -1.458226 23 1 0 -1.829125 -2.510248 0.653788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466686 0.000000 3 C 2.446949 1.341765 0.000000 4 C 4.010366 3.906195 3.827251 0.000000 5 C 3.752127 4.139029 4.285225 1.330283 0.000000 6 H 2.203278 1.087711 2.111898 4.398513 4.752713 7 H 1.087527 2.203806 3.404135 4.458437 4.066119 8 O 3.992847 3.700358 3.923274 1.388460 2.233856 9 O 3.534121 4.117074 4.672951 2.233440 1.387986 10 C 1.341624 2.446144 2.858269 4.178259 3.685133 11 H 2.113082 3.440957 3.945901 4.744955 3.969188 12 C 2.493340 2.894389 2.563294 4.335202 4.083335 13 H 3.061657 3.420046 3.078252 5.420700 5.176620 14 H 3.321644 3.850245 3.452412 4.365522 3.951783 15 C 2.896279 2.493735 1.511512 3.805523 4.050120 16 C 3.928639 4.076658 4.668001 2.220194 2.220588 17 H 3.612294 3.743638 4.592596 3.075263 3.075284 18 H 5.014620 5.164897 5.718959 2.825506 2.825999 19 H 4.115012 4.701511 4.745530 2.207196 1.078110 20 H 4.603062 4.269938 3.845415 1.078223 2.207424 21 H 3.851799 3.322009 2.153866 4.710924 5.041023 22 H 3.415830 3.057388 2.124618 3.019084 3.388713 23 H 3.441468 2.113170 1.088279 4.256816 4.971958 6 7 8 9 10 6 H 0.000000 7 H 2.506815 0.000000 8 O 3.845879 4.215162 0.000000 9 O 4.518493 3.463601 2.301784 0.000000 10 C 3.403599 2.111615 4.578697 3.777576 0.000000 11 H 4.305954 2.443756 5.200265 3.919229 1.088245 12 C 3.974673 3.487027 5.009223 4.630221 1.511594 13 H 4.428441 3.993025 6.033713 5.652460 2.128293 14 H 4.936154 4.220782 5.287855 4.692481 2.153005 15 C 3.487390 3.975798 4.402756 4.766867 2.564381 16 C 4.170158 3.806006 1.426884 1.427595 4.550342 17 H 3.612737 3.269513 2.070242 2.070963 4.494834 18 H 5.192526 4.819543 2.074930 2.074736 5.593345 19 H 5.461339 4.490956 3.296064 2.107986 3.687132 20 H 4.804929 5.218218 2.108478 3.295940 4.666594 21 H 4.222074 4.937670 5.341438 5.841009 3.453611 22 H 3.987566 4.421840 3.846417 4.347662 3.072841 23 H 2.443899 4.306057 4.215592 5.404372 3.946096 11 12 13 14 15 11 H 0.000000 12 C 2.235723 0.000000 13 H 2.661945 1.103418 0.000000 14 H 2.486502 1.097903 1.748872 0.000000 15 C 3.538563 1.548426 2.184363 2.176808 0.000000 16 C 4.921152 5.351775 6.361075 5.602336 5.130158 17 H 4.881229 5.479565 6.389206 5.908250 5.305502 18 H 5.880059 6.380470 7.411520 6.541994 6.145855 19 H 3.770490 3.940998 4.997701 3.535417 4.177492 20 H 5.332909 4.475928 5.520183 4.445478 3.671042 21 H 4.368108 2.177064 2.360951 2.659841 1.097691 22 H 3.943532 2.181203 3.038439 2.358533 1.102159 23 H 5.033876 3.538385 3.951379 4.367031 2.235291 16 17 18 19 20 16 C 0.000000 17 H 1.093212 0.000000 18 H 1.104287 1.809942 0.000000 19 H 3.227907 4.035121 3.746805 0.000000 20 H 3.226976 4.036034 3.743655 2.788719 0.000000 21 H 6.173562 6.354023 7.169265 5.094514 4.389551 22 H 4.705957 5.094497 5.624427 3.504935 2.712441 23 H 5.166119 5.083641 6.147540 5.520430 4.086152 21 22 23 21 H 0.000000 22 H 1.751863 0.000000 23 H 2.488865 2.657720 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7657879 0.7041297 0.6850627 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.0688042793 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.24D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000030 0.000257 Rot= 1.000000 -0.000063 -0.000009 -0.000041 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527787060 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-02 4.88D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-04 2.60D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.43D-10 3.01D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.66D-13 8.95D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.47D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374746 -0.000101896 -0.000444773 2 6 -0.000852623 0.000121333 0.000332140 3 6 -0.000796239 0.000058765 0.000131465 4 6 0.000609160 -0.000075743 -0.000256992 5 6 0.000467192 -0.000076700 -0.000246810 6 1 -0.000166602 0.000042443 0.000039547 7 1 0.000084810 -0.000049379 -0.000136122 8 8 0.000424866 -0.000027118 -0.000105165 9 8 0.000114614 -0.000033065 -0.000091020 10 6 0.000023230 -0.000006142 -0.000370571 11 1 0.000061205 -0.000040076 -0.000082584 12 6 -0.001498612 -0.000194225 0.000930798 13 1 0.000275494 -0.000268362 0.000199584 14 1 -0.000379115 -0.000104848 0.000397024 15 6 0.000805034 0.000308695 -0.000602809 16 6 0.000048808 0.000031548 0.000097012 17 1 -0.000020626 0.000000164 0.000001763 18 1 0.000006224 0.000012298 0.000033495 19 1 0.000046069 -0.000009955 -0.000028122 20 1 0.000076812 -0.000006789 -0.000030199 21 1 0.000425446 0.000102051 -0.000148577 22 1 0.000007796 0.000273770 0.000338154 23 1 -0.000137688 0.000043231 0.000042761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498612 RMS 0.000345031 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 = 0.000000555 at pt 32 Maximum DWI gradient std dev = 0.096601740 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 14.07052 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012980 0.728909 1.476964 2 6 0 -1.157883 -0.727848 1.567046 3 6 0 -1.771506 -1.424588 0.597911 4 6 0 1.443832 -0.671825 -1.367269 5 6 0 1.432535 0.658421 -1.366987 6 1 0 -0.743060 -1.237604 2.433789 7 1 0 -0.386775 1.234936 2.208091 8 8 0 2.068050 -1.152633 -0.224035 9 8 0 2.050441 1.149072 -0.225108 10 6 0 -1.642151 1.428953 0.520475 11 1 0 -1.547370 2.512062 0.475628 12 6 0 -2.571957 0.758914 -0.465367 13 1 0 -3.607104 0.904522 -0.111413 14 1 0 -2.524272 1.264187 -1.438735 15 6 0 -2.290972 -0.750515 -0.651436 16 6 0 2.675227 0.002716 0.352542 17 1 0 2.518199 0.001788 1.434411 18 1 0 3.752688 0.011517 0.110821 19 1 0 1.012605 1.384053 -2.044800 20 1 0 1.043135 -1.404456 -2.049375 21 1 0 -3.199509 -1.252610 -1.007794 22 1 0 -1.540921 -0.890820 -1.446857 23 1 0 -1.846946 -2.508417 0.659773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466716 0.000000 3 C 2.446558 1.342088 0.000000 4 C 4.010940 3.922023 3.842783 0.000000 5 C 3.751475 4.152175 4.297165 1.330294 0.000000 6 H 2.203531 1.087738 2.112608 4.421611 4.772214 7 H 1.087540 2.204103 3.403414 4.446353 4.052584 8 O 3.990783 3.714170 3.935955 1.388455 2.233862 9 O 3.529607 4.126498 4.680637 2.233422 1.387961 10 C 1.341934 2.445734 2.857520 4.183316 3.689163 11 H 2.113736 3.440917 3.944921 4.741381 3.963716 12 C 2.490775 2.888039 2.557139 4.357407 4.105968 13 H 3.046845 3.388295 3.049150 5.438198 5.199519 14 H 3.327435 3.856156 3.456023 4.415778 4.003551 15 C 2.889991 2.491198 1.511651 3.803600 4.044950 16 C 3.923589 4.086744 4.676626 2.220155 2.220588 17 H 3.605515 3.750138 4.597373 3.075293 3.075332 18 H 5.009250 5.175032 5.728558 2.825336 2.825865 19 H 4.115219 4.713446 4.756433 2.207179 1.078106 20 H 4.605857 4.287281 3.864031 1.078228 2.207430 21 H 3.857635 3.327673 2.155704 4.693309 5.023633 22 H 3.383929 3.042514 2.125830 2.993834 3.353799 23 H 3.441451 2.113853 1.088211 4.279158 4.989150 6 7 8 9 10 6 H 0.000000 7 H 2.508253 0.000000 8 O 3.869572 4.200225 0.000000 9 O 4.535372 3.444974 2.301773 0.000000 10 C 3.402890 2.112264 4.580881 3.777493 0.000000 11 H 4.305962 2.445294 5.195266 3.910628 1.088173 12 C 3.966870 3.485541 5.024134 4.645052 1.511747 13 H 4.389705 3.982436 6.037545 5.663969 2.129637 14 H 4.942481 4.227184 5.329722 4.734357 2.154945 15 C 3.485958 3.967982 4.398346 4.757947 2.558208 16 C 4.189830 3.786461 1.426863 1.427645 4.549956 17 H 3.629140 3.249324 2.070209 2.071005 4.492280 18 H 5.212316 4.799005 2.074941 2.074735 5.592962 19 H 5.478431 4.479685 3.296047 2.107984 3.691934 20 H 4.828778 5.209323 2.108490 3.295925 4.673660 21 H 4.228340 4.943812 5.326486 5.826032 3.457130 22 H 3.976966 4.382869 3.819491 4.307170 3.043352 23 H 2.445539 4.306052 4.236327 5.417552 3.945152 11 12 13 14 15 11 H 0.000000 12 C 2.238030 0.000000 13 H 2.677930 1.103638 0.000000 14 H 2.485219 1.097733 1.750334 0.000000 15 C 3.530953 1.546593 2.182425 2.175614 0.000000 16 C 4.913481 5.364117 6.363662 5.642231 5.122350 17 H 4.873355 5.485625 6.381523 5.939287 5.295738 18 H 5.871663 6.394664 7.417101 6.585631 6.139020 19 H 3.765426 3.966673 5.030870 3.590429 4.172705 20 H 5.331554 4.500904 5.541823 4.496769 3.673982 21 H 4.370682 2.175839 2.371255 2.641197 1.097510 22 H 3.908401 2.178986 3.045617 2.368777 1.102251 23 H 5.032779 3.530868 3.916764 4.369788 2.237554 16 17 18 19 20 16 C 0.000000 17 H 1.093207 0.000000 18 H 1.104278 1.809959 0.000000 19 H 3.227948 4.035143 3.746813 0.000000 20 H 3.226928 4.036100 3.743408 2.788680 0.000000 21 H 6.159454 6.342717 7.154185 5.076345 4.371267 22 H 4.670348 5.057164 5.591321 3.471755 2.702627 23 H 5.181721 5.094672 6.165008 5.535619 4.112273 21 22 23 21 H 0.000000 22 H 1.753449 0.000000 23 H 2.487420 2.673605 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7690203 0.7022780 0.6834235 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9656027679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.27D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000013 0.000033 0.000274 Rot= 1.000000 -0.000064 -0.000010 -0.000039 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528054628 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-02 4.84D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-07 1.18D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.43D-10 3.03D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-13 9.07D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.40D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311739 -0.000096364 -0.000401487 2 6 -0.000769860 0.000115550 0.000284729 3 6 -0.000715160 0.000062213 0.000099307 4 6 0.000637893 -0.000080208 -0.000265054 5 6 0.000486752 -0.000081051 -0.000253379 6 1 -0.000149719 0.000041464 0.000029536 7 1 0.000069221 -0.000050648 -0.000130531 8 8 0.000443920 -0.000028199 -0.000106350 9 8 0.000108671 -0.000036171 -0.000087511 10 6 -0.000054192 -0.000005516 -0.000301306 11 1 0.000046116 -0.000040633 -0.000074019 12 6 -0.001376806 -0.000173201 0.000852606 13 1 0.000273248 -0.000234334 0.000154270 14 1 -0.000325223 -0.000108844 0.000379494 15 6 0.000631815 0.000300938 -0.000499440 16 6 0.000046240 0.000034080 0.000105148 17 1 -0.000021834 -0.000000085 0.000001291 18 1 0.000005208 0.000013169 0.000035495 19 1 0.000049069 -0.000010391 -0.000029205 20 1 0.000080434 -0.000006669 -0.000030333 21 1 0.000375368 0.000102280 -0.000107871 22 1 -0.000028564 0.000238757 0.000310839 23 1 -0.000124335 0.000043861 0.000033771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376806 RMS 0.000314468 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 = 0.000000508 at pt 32 Maximum DWI gradient std dev = 0.101219080 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 14.33603 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009720 0.728079 1.471570 2 6 0 -1.167696 -0.726813 1.569999 3 6 0 -1.780343 -1.423511 0.599790 4 6 0 1.452485 -0.672916 -1.370886 5 6 0 1.439125 0.657324 -1.370437 6 1 0 -0.762484 -1.234966 2.442240 7 1 0 -0.372376 1.232029 2.194477 8 8 0 2.072603 -1.152941 -0.225100 9 8 0 2.051530 1.148723 -0.225937 10 6 0 -1.642658 1.428611 0.517506 11 1 0 -1.540503 2.510673 0.465879 12 6 0 -2.586680 0.755552 -0.452887 13 1 0 -3.615478 0.879565 -0.072628 14 1 0 -2.569690 1.268284 -1.423171 15 6 0 -2.283422 -0.745750 -0.654418 16 6 0 2.675810 0.003196 0.354017 17 1 0 2.514531 0.001859 1.435255 18 1 0 3.754179 0.013703 0.116483 19 1 0 1.020542 1.382380 -2.049694 20 1 0 1.055833 -1.406041 -2.054834 21 1 0 -3.177892 -1.254867 -1.035016 22 1 0 -1.514366 -0.864209 -1.435210 23 1 0 -1.864930 -2.506378 0.665333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466750 0.000000 3 C 2.446058 1.342397 0.000000 4 C 4.013078 3.939169 3.859810 0.000000 5 C 3.752179 4.166234 4.310062 1.330308 0.000000 6 H 2.203831 1.087759 2.113340 4.445437 4.792113 7 H 1.087551 2.204443 3.402541 4.435171 4.039855 8 O 3.989691 3.728739 3.949537 1.388450 2.233864 9 O 3.525581 4.135993 4.688439 2.233412 1.387945 10 C 1.342235 2.445237 2.856628 4.190745 3.695482 11 H 2.114423 3.440840 3.943761 4.739929 3.960447 12 C 2.488191 2.881491 2.550808 4.381563 4.130211 13 H 3.032733 3.357128 3.020599 5.457098 5.223285 14 H 3.332395 3.860708 3.458497 4.466417 4.055446 15 C 2.883455 2.488621 1.511782 3.804686 4.042110 16 C 3.918866 4.096836 4.685424 2.220122 2.220589 17 H 3.598480 3.756050 4.601698 3.075336 3.075393 18 H 5.004131 5.185164 5.738476 2.825156 2.825713 19 H 4.116962 4.726442 4.768411 2.207170 1.078104 20 H 4.610478 4.306373 3.884743 1.078235 2.207440 21 H 3.862126 3.332541 2.157354 4.678875 5.008575 22 H 3.352524 3.028256 2.127155 2.973707 3.323005 23 H 3.441383 2.114570 1.088142 4.302675 5.007010 6 7 8 9 10 6 H 0.000000 7 H 2.509907 0.000000 8 O 3.893475 4.185732 0.000000 9 O 4.551903 3.426466 2.301760 0.000000 10 C 3.402051 2.112934 4.584651 3.778633 0.000000 11 H 4.305941 2.446937 5.191729 3.903360 1.088099 12 C 3.958739 3.484065 5.040153 4.660374 1.511903 13 H 4.351479 3.972619 6.042233 5.675467 2.131133 14 H 4.947086 4.232834 5.371088 4.775284 2.156692 15 C 3.484520 3.959786 4.396029 4.750204 2.551828 16 C 4.208989 3.766797 1.426846 1.427691 4.550571 17 H 3.644528 3.228617 2.070179 2.071045 4.490000 18 H 5.231497 4.778162 2.074954 2.074737 5.593624 19 H 5.496103 4.469431 3.296032 2.107990 3.699363 20 H 4.853784 5.201523 2.108509 3.295922 4.683379 21 H 4.233899 4.948251 5.313572 5.811945 3.459526 22 H 3.967040 4.344304 3.796587 4.269642 3.014395 23 H 2.447300 4.306006 4.257796 5.430726 3.944033 11 12 13 14 15 11 H 0.000000 12 C 2.240327 0.000000 13 H 2.693700 1.103812 0.000000 14 H 2.484203 1.097558 1.751783 0.000000 15 C 3.522965 1.544825 2.180481 2.174687 0.000000 16 C 4.906857 5.376889 6.366345 5.681031 5.115843 17 H 4.865916 5.491401 6.373467 5.968563 5.286398 18 H 5.864350 6.409447 7.422757 6.628411 6.133815 19 H 3.762992 3.994341 5.065007 3.646274 4.170361 20 H 5.332505 4.528423 5.565454 4.549223 3.680730 21 H 4.371843 2.174899 2.381904 2.624284 1.097329 22 H 3.873583 2.176795 3.051565 2.379365 1.102323 23 H 5.031484 3.522999 3.882475 4.371111 2.239797 16 17 18 19 20 16 C 0.000000 17 H 1.093201 0.000000 18 H 1.104270 1.809980 0.000000 19 H 3.227985 4.035184 3.746781 0.000000 20 H 3.226894 4.036175 3.743176 2.788649 0.000000 21 H 6.146378 6.331294 7.140646 5.060780 4.357444 22 H 4.638027 5.022116 5.562018 3.442457 2.698785 23 H 5.197423 5.105264 6.182753 5.551555 4.140158 21 22 23 21 H 0.000000 22 H 1.755019 0.000000 23 H 2.486229 2.689218 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7723572 0.7000662 0.6814514 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.8128692784 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.30D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000037 0.000038 0.000291 Rot= 1.000000 -0.000063 -0.000009 -0.000037 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528286985 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.81D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.25D-07 1.18D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.42D-10 3.00D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.55D-13 8.21D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.36D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226052 -0.000082906 -0.000333216 2 6 -0.000653911 0.000103591 0.000228846 3 6 -0.000618267 0.000061199 0.000074141 4 6 0.000657863 -0.000084363 -0.000269689 5 6 0.000499806 -0.000083939 -0.000255875 6 1 -0.000124979 0.000037777 0.000018680 7 1 0.000048423 -0.000049515 -0.000118923 8 8 0.000460530 -0.000029550 -0.000109025 9 8 0.000104942 -0.000039857 -0.000087651 10 6 -0.000132081 -0.000001588 -0.000216021 11 1 0.000028156 -0.000038707 -0.000060869 12 6 -0.001214388 -0.000132830 0.000735642 13 1 0.000260745 -0.000190592 0.000104648 14 1 -0.000260409 -0.000107887 0.000348022 15 6 0.000418284 0.000271292 -0.000382141 16 6 0.000042226 0.000035562 0.000112286 17 1 -0.000023180 -0.000000492 -0.000000130 18 1 0.000003199 0.000013754 0.000037830 19 1 0.000051842 -0.000010913 -0.000029893 20 1 0.000083237 -0.000005986 -0.000029390 21 1 0.000311978 0.000098214 -0.000065973 22 1 -0.000064117 0.000195371 0.000274111 23 1 -0.000105951 0.000042364 0.000024589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214388 RMS 0.000275929 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 = 0.000000431 at pt 32 Maximum DWI gradient std dev = 0.108335194 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 14.60143 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007267 0.727255 1.466387 2 6 0 -1.177460 -0.725744 1.572688 3 6 0 -1.789466 -1.422304 0.601589 4 6 0 1.463181 -0.674286 -1.375314 5 6 0 1.447235 0.655943 -1.374652 6 1 0 -0.780985 -1.232310 2.449869 7 1 0 -0.358985 1.229043 2.181031 8 8 0 2.078295 -1.153342 -0.226432 9 8 0 2.052830 1.148271 -0.226940 10 6 0 -1.644581 1.428347 0.515261 11 1 0 -1.535618 2.509335 0.457071 12 6 0 -2.601845 0.752442 -0.440296 13 1 0 -3.623759 0.856153 -0.035847 14 1 0 -2.613347 1.271827 -1.406903 15 6 0 -2.278069 -0.740844 -0.656474 16 6 0 2.676438 0.003795 0.355914 17 1 0 2.509755 0.001914 1.436330 18 1 0 3.755942 0.016451 0.123729 19 1 0 1.030476 1.380303 -2.055772 20 1 0 1.071466 -1.408021 -2.061470 21 1 0 -3.159204 -1.256138 -1.058708 22 1 0 -1.492514 -0.838708 -1.423641 23 1 0 -1.882822 -2.504177 0.670411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466789 0.000000 3 C 2.445468 1.342677 0.000000 4 C 4.017797 3.958074 3.879096 0.000000 5 C 3.755152 4.181494 4.324450 1.330324 0.000000 6 H 2.204163 1.087772 2.114065 4.469865 4.812216 7 H 1.087556 2.204808 3.401552 4.426120 4.029114 8 O 3.990360 3.744278 3.964535 1.388448 2.233866 9 O 3.522613 4.145524 4.696547 2.233419 1.387939 10 C 1.342513 2.444680 2.855636 4.201609 3.705092 11 H 2.115109 3.440729 3.942475 4.741927 3.960768 12 C 2.485710 2.875067 2.544603 4.408429 4.156607 13 H 3.019826 3.327786 2.993714 5.478446 5.248568 14 H 3.336442 3.863939 3.459937 4.517348 4.107150 15 C 2.876941 2.486108 1.511901 3.810265 4.042856 16 C 3.914872 4.106738 4.694509 2.220120 2.220607 17 H 3.591165 3.760803 4.605268 3.075371 3.075439 18 H 4.999613 5.195074 5.748906 2.825066 2.825636 19 H 4.121222 4.740900 4.782075 2.207168 1.078105 20 H 4.618041 4.327848 3.908582 1.078248 2.207457 21 H 3.865332 3.336596 2.158791 4.669608 4.997515 22 H 3.322644 3.014964 2.128455 2.960659 3.298258 23 H 3.441268 2.115293 1.088072 4.327728 5.025726 6 7 8 9 10 6 H 0.000000 7 H 2.511696 0.000000 8 O 3.917181 4.172766 0.000000 9 O 4.567601 3.409061 2.301755 0.000000 10 C 3.401118 2.113592 4.590755 3.781554 0.000000 11 H 4.305883 2.448602 5.190641 3.898375 1.088024 12 C 3.950674 3.482661 5.057812 4.676344 1.512048 13 H 4.315302 3.963880 6.048786 5.687311 2.132667 14 H 4.950045 4.237600 5.411697 4.814642 2.158175 15 C 3.483126 3.951554 4.396931 4.744464 2.545517 16 C 4.226863 3.747810 1.426839 1.427737 4.552575 17 H 3.657805 3.207818 2.070158 2.071083 4.487938 18 H 5.249194 4.757678 2.074977 2.074748 5.595748 19 H 5.514339 4.461387 3.296022 2.108001 3.710586 20 H 4.880023 5.196067 2.108537 3.295937 4.696960 21 H 4.238704 4.951087 5.304211 5.799855 3.460913 22 H 3.957938 4.307452 3.779283 4.236702 2.986972 23 H 2.449114 4.305925 4.280132 5.443801 3.942788 11 12 13 14 15 11 H 0.000000 12 C 2.242494 0.000000 13 H 2.708562 1.103922 0.000000 14 H 2.483410 1.097371 1.753143 0.000000 15 C 3.514951 1.543200 2.178637 2.174028 0.000000 16 C 4.901977 5.390240 6.369652 5.718151 5.111414 17 H 4.859131 5.496678 6.365298 5.995234 5.277763 18 H 5.858856 6.425049 7.429034 6.669831 6.131191 19 H 3.764828 4.024639 5.100660 3.702734 4.171782 20 H 5.337191 4.559497 5.592384 4.603030 3.693037 21 H 4.371774 2.174276 2.392453 2.609561 1.097142 22 H 3.840356 2.174705 3.056261 2.389750 1.102370 23 H 5.030047 3.515143 3.849868 4.371168 2.241916 16 17 18 19 20 16 C 0.000000 17 H 1.093200 0.000000 18 H 1.104264 1.810004 0.000000 19 H 3.228032 4.035219 3.746796 0.000000 20 H 3.226903 4.036236 3.743077 2.788630 0.000000 21 H 6.135414 6.320207 7.129999 5.049592 4.350537 22 H 4.610508 4.990415 5.538225 3.418929 2.702764 23 H 5.213030 5.114867 6.200652 5.568533 4.170437 21 22 23 21 H 0.000000 22 H 1.756497 0.000000 23 H 2.485278 2.703919 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7755750 0.6973206 0.6789856 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5739793294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.33D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000079 0.000046 0.000308 Rot= 1.000000 -0.000058 -0.000005 -0.000033 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528478890 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.67D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-02 4.78D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 2.57D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.23D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.39D-10 2.92D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.49D-13 8.03D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.31D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124171 -0.000061789 -0.000245502 2 6 -0.000514912 0.000085231 0.000168430 3 6 -0.000512188 0.000056281 0.000058540 4 6 0.000662392 -0.000086644 -0.000266821 5 6 0.000502119 -0.000084729 -0.000251864 6 1 -0.000094063 0.000030644 0.000009390 7 1 0.000024999 -0.000044766 -0.000100517 8 8 0.000472140 -0.000030998 -0.000113850 9 8 0.000103329 -0.000044322 -0.000092242 10 6 -0.000199542 0.000004279 -0.000122273 11 1 0.000009573 -0.000033035 -0.000044010 12 6 -0.001016056 -0.000079494 0.000591488 13 1 0.000229926 -0.000140552 0.000058306 14 1 -0.000193165 -0.000097816 0.000298069 15 6 0.000188855 0.000224640 -0.000255847 16 6 0.000036256 0.000035057 0.000116888 17 1 -0.000024479 -0.000001243 -0.000003485 18 1 -0.000000816 0.000013868 0.000040463 19 1 0.000053594 -0.000011337 -0.000029540 20 1 0.000084771 -0.000004219 -0.000026637 21 1 0.000234928 0.000086911 -0.000028907 22 1 -0.000087957 0.000146315 0.000223557 23 1 -0.000083874 0.000037720 0.000016363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016056 RMS 0.000233488 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 = 0.000000321 at pt 11 Maximum DWI gradient std dev = 0.115287419 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26513 NET REACTION COORDINATE UP TO THIS POINT = 14.86655 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006209 0.726559 1.461871 2 6 0 -1.186787 -0.724707 1.574970 3 6 0 -1.798837 -1.420994 0.603379 4 6 0 1.476514 -0.676026 -1.380785 5 6 0 1.457312 0.654177 -1.379858 6 1 0 -0.797284 -1.229892 2.456064 7 1 0 -0.347890 1.226290 2.168730 8 8 0 2.085564 -1.153896 -0.228184 9 8 0 2.054485 1.147674 -0.228242 10 6 0 -1.648384 1.428281 0.514147 11 1 0 -1.533762 2.508286 0.450210 12 6 0 -2.617318 0.749958 -0.428022 13 1 0 -3.632382 0.835946 -0.002639 14 1 0 -2.653646 1.274955 -1.390746 15 6 0 -2.276026 -0.736036 -0.657280 16 6 0 2.677092 0.004526 0.358385 17 1 0 2.503315 0.001917 1.437691 18 1 0 3.758055 0.019912 0.133276 19 1 0 1.042977 1.377689 -2.063364 20 1 0 1.090877 -1.410516 -2.069601 21 1 0 -3.145569 -1.256398 -1.077282 22 1 0 -1.477339 -0.815834 -1.412923 23 1 0 -1.899881 -2.501937 0.674834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466824 0.000000 3 C 2.444842 1.342911 0.000000 4 C 4.026395 3.978948 3.901257 0.000000 5 C 3.761595 4.198046 4.340745 1.330342 0.000000 6 H 2.204489 1.087774 2.114727 4.494256 4.831896 7 H 1.087550 2.205151 3.400541 4.421121 4.022256 8 O 3.993928 3.760831 3.981383 1.388449 2.233872 9 O 3.521600 4.154903 4.705075 2.233447 1.387939 10 C 1.342752 2.444131 2.854639 4.217092 3.719118 11 H 2.115732 3.440599 3.941188 4.749121 3.966534 12 C 2.483530 2.869327 2.539042 4.438542 4.185424 13 H 3.008911 3.302337 2.970341 5.503287 5.275865 14 H 3.339493 3.865979 3.460545 4.567784 4.157578 15 C 2.870961 2.483849 1.511998 3.822122 4.048781 16 C 3.912253 4.115996 4.703836 2.220192 2.220676 17 H 3.583636 3.763466 4.607522 3.075343 3.075410 18 H 4.996271 5.204267 5.759883 2.825268 2.825825 19 H 4.129215 4.757035 4.797921 2.207173 1.078110 20 H 4.629919 4.352123 3.936417 1.078266 2.207482 21 H 3.867335 3.339755 2.159954 4.668254 4.992831 22 H 3.296268 3.003369 2.129566 2.957335 3.282408 23 H 3.441114 2.115962 1.088005 4.354259 5.045153 6 7 8 9 10 6 H 0.000000 7 H 2.513433 0.000000 8 O 3.939769 4.163193 0.000000 9 O 4.581583 3.394562 2.301779 0.000000 10 C 3.400191 2.114173 4.600115 3.786967 0.000000 11 H 4.305790 2.450126 5.193392 3.897060 1.087951 12 C 3.943386 3.481425 5.077569 4.692956 1.512163 13 H 4.283771 3.956653 6.058486 5.699871 2.134052 14 H 4.951595 4.241315 5.450778 4.851197 2.159324 15 C 3.481879 3.943952 4.402522 4.741915 2.539772 16 C 4.242091 3.731028 1.426853 1.427781 4.556433 17 H 3.667204 3.187926 2.070159 2.071120 4.485983 18 H 5.263883 4.738903 2.075019 2.074776 5.599835 19 H 5.532745 4.457359 3.296026 2.108015 3.726868 20 H 4.907078 5.194828 2.108571 3.295979 4.715726 21 H 4.242603 4.952509 5.300588 5.791458 3.461461 22 H 3.950061 4.274829 3.769904 4.211011 2.962922 23 H 2.450837 4.305819 4.303073 5.456392 3.941533 11 12 13 14 15 11 H 0.000000 12 C 2.244349 0.000000 13 H 2.721397 1.103947 0.000000 14 H 2.482814 1.097168 1.754279 0.000000 15 C 3.507579 1.541823 2.177012 2.173627 0.000000 16 C 4.899851 5.404155 6.374250 5.752410 5.110126 17 H 4.853348 5.501030 6.357431 6.017884 5.270254 18 H 5.856260 6.441538 7.436595 6.708777 6.132420 19 H 3.773048 4.057851 5.138001 3.758722 4.178599 20 H 5.347446 4.594904 5.623886 4.657687 3.712898 21 H 4.370813 2.173949 2.402030 2.597691 1.096943 22 H 3.811066 2.172852 3.059654 2.399080 1.102391 23 H 5.028602 3.507967 3.821256 4.370320 2.243751 16 17 18 19 20 16 C 0.000000 17 H 1.093210 0.000000 18 H 1.104261 1.810026 0.000000 19 H 3.228123 4.035185 3.747057 0.000000 20 H 3.227001 4.036216 3.743345 2.788623 0.000000 21 H 6.128169 6.310177 7.124216 5.045264 4.353840 22 H 4.590188 4.963902 5.522550 3.403911 2.716727 23 H 5.227924 5.122438 6.218139 5.586559 4.203303 21 22 23 21 H 0.000000 22 H 1.757766 0.000000 23 H 2.484555 2.716655 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7783000 0.6938612 0.6758578 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.2037711038 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.36D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000147 0.000057 0.000322 Rot= 1.000000 -0.000050 0.000004 -0.000025 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528631286 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.67D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-02 4.77D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.19D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.34D-10 2.80D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-13 7.84D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.23D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020957 -0.000034647 -0.000154444 2 6 -0.000374541 0.000062188 0.000108884 3 6 -0.000406161 0.000049515 0.000051999 4 6 0.000644960 -0.000085549 -0.000253061 5 6 0.000488229 -0.000082909 -0.000238594 6 1 -0.000061154 0.000020093 0.000004436 7 1 0.000004951 -0.000035020 -0.000075659 8 8 0.000474854 -0.000031608 -0.000119317 9 8 0.000103838 -0.000049346 -0.000100660 10 6 -0.000244871 0.000010988 -0.000032542 11 1 -0.000006131 -0.000022690 -0.000025808 12 6 -0.000800240 -0.000028089 0.000446377 13 1 0.000172922 -0.000090455 0.000027054 14 1 -0.000131906 -0.000076238 0.000227212 15 6 -0.000017089 0.000173466 -0.000128722 16 6 0.000028852 0.000031724 0.000117268 17 1 -0.000025147 -0.000002519 -0.000010305 18 1 -0.000008422 0.000013251 0.000043165 19 1 0.000053473 -0.000011646 -0.000027043 20 1 0.000084490 -0.000000891 -0.000021367 21 1 0.000146757 0.000065069 -0.000005445 22 1 -0.000087927 0.000096601 0.000156291 23 1 -0.000060695 0.000028713 0.000010282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800240 RMS 0.000193420 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 = 0.000000268 at pt 13 Maximum DWI gradient std dev = 0.113298577 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26465 NET REACTION COORDINATE UP TO THIS POINT = 15.13121 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007111 0.726169 1.458605 2 6 0 -1.195064 -0.723789 1.576670 3 6 0 -1.808089 -1.419658 0.605161 4 6 0 1.492480 -0.678155 -1.387273 5 6 0 1.469324 0.652001 -1.386027 6 1 0 -0.809806 -1.228037 2.460158 7 1 0 -0.340600 1.224219 2.158916 8 8 0 2.094599 -1.154647 -0.230471 9 8 0 2.056614 1.146906 -0.229942 10 6 0 -1.654309 1.428554 0.514539 11 1 0 -1.535842 2.507826 0.446418 12 6 0 -2.632558 0.748494 -0.416800 13 1 0 -3.641654 0.820850 0.024874 14 1 0 -2.688243 1.277788 -1.376011 15 6 0 -2.278169 -0.731704 -0.656619 16 6 0 2.677724 0.005354 0.361476 17 1 0 2.494846 0.001796 1.439303 18 1 0 3.760497 0.024084 0.145530 19 1 0 1.057953 1.374515 -2.072385 20 1 0 1.114039 -1.413537 -2.079156 21 1 0 -3.139112 -1.255748 -1.089089 22 1 0 -1.470646 -0.797532 -1.404198 23 1 0 -1.914820 -2.499881 0.678334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466848 0.000000 3 C 2.444280 1.343079 0.000000 4 C 4.039691 4.001241 3.925987 0.000000 5 C 3.772289 4.215369 4.358674 1.330358 0.000000 6 H 2.204758 1.087768 2.115254 4.517257 4.849960 7 H 1.087532 2.205415 3.399671 4.422066 4.021179 8 O 4.001381 3.778000 3.999936 1.388446 2.233887 9 O 3.523438 4.163743 4.713871 2.233497 1.387938 10 C 1.342934 2.443688 2.853800 4.237617 3.737950 11 H 2.116218 3.440485 3.940108 4.762734 3.979066 12 C 2.481878 2.864948 2.534766 4.471362 4.215940 13 H 3.000894 3.283258 2.952722 5.531772 5.304833 14 H 3.341487 3.867068 3.460625 4.615656 4.204411 15 C 2.866209 2.482087 1.512066 3.841160 4.060835 16 C 3.911685 4.123935 4.713021 2.220386 2.220844 17 H 3.576142 3.763082 4.607774 3.075160 3.075215 18 H 4.994715 5.212012 5.771032 2.826045 2.826556 19 H 4.141586 4.774366 4.815689 2.207181 1.078119 20 H 4.646867 4.378672 3.967925 1.078288 2.207510 21 H 3.868355 3.341942 2.160780 4.676982 4.996535 22 H 3.275999 2.994488 2.130360 2.965577 3.277941 23 H 3.440953 2.116497 1.087946 4.381222 5.064423 6 7 8 9 10 6 H 0.000000 7 H 2.514848 0.000000 8 O 3.959854 4.159131 0.000000 9 O 4.592750 3.385152 2.301866 0.000000 10 C 3.399425 2.114606 4.613272 3.795330 0.000000 11 H 4.305688 2.451305 5.201153 3.900680 1.087889 12 C 3.937764 3.480473 5.099282 4.709775 1.512232 13 H 4.260035 3.951430 6.072264 5.713274 2.135091 14 H 4.952158 4.243820 5.486764 4.883060 2.160077 15 C 3.480909 3.937898 4.413794 4.743582 2.535257 16 C 4.253068 3.718428 1.426898 1.427828 4.562394 17 H 3.670880 3.170476 2.070194 2.071160 4.484007 18 H 5.273802 4.723669 2.075090 2.074832 5.606143 19 H 5.550293 4.458974 3.296049 2.108015 3.748529 20 H 4.933656 5.199518 2.108591 3.296044 4.740094 21 H 4.245419 4.952923 5.304637 5.788475 3.461466 22 H 3.944019 4.249737 3.770429 4.195388 2.944613 23 H 2.452252 4.305719 4.325624 5.467751 3.940469 11 12 13 14 15 11 H 0.000000 12 C 2.245702 0.000000 13 H 2.730940 1.103896 0.000000 14 H 2.482392 1.096968 1.755068 0.000000 15 C 3.501756 1.540809 2.175764 2.173417 0.000000 16 C 4.901400 5.418216 6.380664 5.782002 5.112792 17 H 4.848964 5.503903 6.350440 6.034779 5.264274 18 H 5.857535 6.458494 7.445887 6.743375 6.138416 19 H 3.789002 4.093011 5.176036 3.811598 4.191690 20 H 5.364464 4.634090 5.660039 4.711155 3.741066 21 H 4.369525 2.173835 2.409507 2.589288 1.096757 22 H 3.788723 2.171449 3.061810 2.406302 1.102407 23 H 5.027379 3.502343 3.799502 4.369130 2.245121 16 17 18 19 20 16 C 0.000000 17 H 1.093238 0.000000 18 H 1.104256 1.810033 0.000000 19 H 3.228303 4.034969 3.747874 0.000000 20 H 3.227235 4.036007 3.744293 2.788624 0.000000 21 H 6.126181 6.302037 7.125087 5.049803 4.369716 22 H 4.579433 4.944649 5.517388 3.399717 2.741464 23 H 5.240999 5.126658 6.234060 5.604889 4.237674 21 22 23 21 H 0.000000 22 H 1.758702 0.000000 23 H 2.484057 2.726210 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7800964 0.6896594 0.6720350 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.6757238783 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000238 0.000070 0.000327 Rot= 1.000000 -0.000040 0.000016 -0.000017 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528752228 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-02 4.76D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.75D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.13D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.26D-10 2.76D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.35D-13 7.87D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.18D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061946 -0.000007441 -0.000081065 2 6 -0.000260399 0.000039648 0.000059411 3 6 -0.000313906 0.000043228 0.000050573 4 6 0.000604052 -0.000080496 -0.000229247 5 6 0.000455129 -0.000079142 -0.000215833 6 1 -0.000033494 0.000009126 0.000003520 7 1 -0.000005703 -0.000021443 -0.000048217 8 8 0.000465623 -0.000030480 -0.000121517 9 8 0.000104859 -0.000054158 -0.000108514 10 6 -0.000260709 0.000016729 0.000036324 11 1 -0.000015812 -0.000009987 -0.000009876 12 6 -0.000599116 0.000004934 0.000329980 13 1 0.000096471 -0.000049247 0.000017640 14 1 -0.000086168 -0.000045682 0.000144552 15 6 -0.000157794 0.000130345 -0.000020361 16 6 0.000022073 0.000025454 0.000112178 17 1 -0.000024291 -0.000004277 -0.000021095 18 1 -0.000020133 0.000011824 0.000045117 19 1 0.000050946 -0.000011612 -0.000022589 20 1 0.000081765 0.000003385 -0.000014313 21 1 0.000063326 0.000036715 0.000001398 22 1 -0.000064149 0.000055784 0.000085132 23 1 -0.000040623 0.000016795 0.000006802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604052 RMS 0.000161712 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 = 0.000000107 at pt 9 Maximum DWI gradient std dev = 0.088817547 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26440 NET REACTION COORDINATE UP TO THIS POINT = 15.39561 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009969 0.726195 1.456826 2 6 0 -1.201956 -0.723015 1.577772 3 6 0 -1.816745 -1.418378 0.606873 4 6 0 1.510120 -0.680565 -1.394363 5 6 0 1.482481 0.649513 -1.392737 6 1 0 -0.818091 -1.226865 2.462091 7 1 0 -0.337551 1.223106 2.152256 8 8 0 2.105042 -1.155593 -0.233259 9 8 0 2.059171 1.145981 -0.232010 10 6 0 -1.661975 1.429217 0.516379 11 1 0 -1.541631 2.508089 0.445922 12 6 0 -2.646936 0.748117 -0.407139 13 1 0 -3.651523 0.811289 0.045925 14 1 0 -2.716095 1.280427 -1.363627 15 6 0 -2.284042 -0.728084 -0.654716 16 6 0 2.678290 0.006189 0.364990 17 1 0 2.484668 0.001459 1.440983 18 1 0 3.763097 0.028728 0.159971 19 1 0 1.074303 1.370944 -2.082148 20 1 0 1.139564 -1.416913 -2.089508 21 1 0 -3.139729 -1.254510 -1.094344 22 1 0 -1.471790 -0.784430 -1.398021 23 1 0 -1.926788 -2.498175 0.680822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466867 0.000000 3 C 2.443871 1.343183 0.000000 4 C 4.056981 4.023772 3.951878 0.000000 5 C 3.786581 4.232488 4.377157 1.330366 0.000000 6 H 2.204953 1.087767 2.115614 4.537758 4.865503 7 H 1.087515 2.205587 3.399068 4.429035 4.025978 8 O 4.012581 3.795153 4.019364 1.388432 2.233915 9 O 3.528174 4.171739 4.722540 2.233560 1.387926 10 C 1.343054 2.443415 2.853234 4.261960 3.760355 11 H 2.116539 3.440422 3.939383 4.781981 3.997527 12 C 2.480828 2.862179 2.532023 4.505203 4.246553 13 H 2.995946 3.271242 2.941511 5.562608 5.334221 14 H 3.342603 3.867587 3.460527 4.659112 4.245814 15 C 2.863006 2.480915 1.512110 3.865876 4.077884 16 C 3.913281 4.130240 4.721571 2.220714 2.221132 17 H 3.569030 3.759624 4.605847 3.074749 3.074787 18 H 4.995043 5.217953 5.781736 2.827535 2.827982 19 H 4.157430 4.791768 4.834181 2.207187 1.078129 20 H 4.667964 4.406036 4.001279 1.078307 2.207531 21 H 3.868791 3.343300 2.161314 4.694733 5.007911 22 H 3.262732 2.988633 2.130841 2.983720 3.283890 23 H 3.440829 2.116859 1.087906 4.407089 5.082391 6 7 8 9 10 6 H 0.000000 7 H 2.515804 0.000000 8 O 3.976770 4.161148 0.000000 9 O 4.600785 3.381561 2.302031 0.000000 10 C 3.398927 2.114870 4.629645 3.806211 0.000000 11 H 4.305616 2.452054 5.213643 3.909055 1.087847 12 C 3.934172 3.479853 5.122073 4.726141 1.512260 13 H 4.245028 3.948244 6.089713 5.727241 2.135758 14 H 4.952277 4.245255 5.518630 4.909358 2.160493 15 C 3.480270 3.933835 4.429948 4.749137 2.532268 16 C 4.259452 3.710863 1.426973 1.427880 4.570101 17 H 3.668741 3.156462 2.070259 2.071203 4.481967 18 H 5.278595 4.712861 2.075186 2.074913 5.614250 19 H 5.565957 4.466024 3.296089 2.107981 3.773984 20 H 4.958386 5.210003 2.108576 3.296119 4.768619 21 H 4.247234 4.952898 5.315908 5.790902 3.461297 22 H 3.939992 4.233340 3.779967 4.189720 2.932803 23 H 2.453234 4.305661 4.346691 5.477317 3.939743 11 12 13 14 15 11 H 0.000000 12 C 2.246534 0.000000 13 H 2.736928 1.103835 0.000000 14 H 2.482133 1.096817 1.755549 0.000000 15 C 3.497913 1.540181 2.174987 2.173325 0.000000 16 C 4.906504 5.431820 6.388780 5.806133 5.118954 17 H 4.846073 5.505126 6.344671 6.045620 5.259732 18 H 5.862520 6.475157 7.456675 6.772594 6.148526 19 H 3.811475 4.128097 5.212997 3.858961 4.209746 20 H 5.387286 4.674965 5.699076 4.761160 3.775472 21 H 4.368465 2.173847 2.414471 2.584161 1.096630 22 H 3.774345 2.170603 3.063092 2.411040 1.102466 23 H 5.026550 3.498669 3.785545 4.368136 2.245999 16 17 18 19 20 16 C 0.000000 17 H 1.093285 0.000000 18 H 1.104241 1.810005 0.000000 19 H 3.228593 4.034485 3.749434 0.000000 20 H 3.227608 4.035523 3.746059 2.788630 0.000000 21 H 6.129303 6.295966 7.132252 5.062295 4.396484 22 H 4.577820 4.932658 5.522011 3.405327 2.774411 23 H 5.251507 5.127081 6.247505 5.622333 4.271577 21 22 23 21 H 0.000000 22 H 1.759323 0.000000 23 H 2.483776 2.732313 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7808326 0.6849583 0.6677350 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.0180239679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000322 0.000079 0.000320 Rot= 1.000000 -0.000031 0.000027 -0.000011 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528852484 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-02 4.76D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.06D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.16D-10 2.85D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-13 7.98D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.13D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109816 0.000011525 -0.000034263 2 6 -0.000185830 0.000024884 0.000028804 3 6 -0.000244885 0.000038207 0.000047352 4 6 0.000547455 -0.000072781 -0.000201699 5 6 0.000408249 -0.000075001 -0.000188745 6 1 -0.000016906 0.000002748 0.000002318 7 1 -0.000008450 -0.000009676 -0.000026233 8 8 0.000444838 -0.000028124 -0.000117685 9 8 0.000103185 -0.000057422 -0.000109605 10 6 -0.000254258 0.000020913 0.000074395 11 1 -0.000019706 -0.000001113 0.000000557 12 6 -0.000449903 0.000018834 0.000250885 13 1 0.000034548 -0.000023899 0.000019009 14 1 -0.000058683 -0.000019988 0.000079308 15 6 -0.000219955 0.000098890 0.000043109 16 6 0.000018161 0.000017702 0.000102193 17 1 -0.000021687 -0.000006003 -0.000032325 18 1 -0.000032299 0.000009954 0.000044986 19 1 0.000046106 -0.000010972 -0.000018021 20 1 0.000076304 0.000006793 -0.000008073 21 1 0.000010849 0.000015838 0.000001794 22 1 -0.000040472 0.000031043 0.000037234 23 1 -0.000026846 0.000007648 0.000004705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547455 RMS 0.000139602 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 = 0.000000049 at pt 9 Maximum DWI gradient std dev = 0.054958070 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26486 NET REACTION COORDINATE UP TO THIS POINT = 15.66047 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014246 0.726614 1.456235 2 6 0 -1.207768 -0.722302 1.578478 3 6 0 -1.824677 -1.417145 0.608471 4 6 0 1.528414 -0.683135 -1.401637 5 6 0 1.495933 0.646829 -1.399553 6 1 0 -0.823333 -1.226151 2.462555 7 1 0 -0.337739 1.222848 2.148164 8 8 0 2.116368 -1.156707 -0.236427 9 8 0 2.061977 1.144912 -0.234315 10 6 0 -1.670727 1.430204 0.519222 11 1 0 -1.549965 2.508945 0.447839 12 6 0 -2.660408 0.748502 -0.398808 13 1 0 -3.661759 0.805630 0.062089 14 1 0 -2.738779 1.282968 -1.353284 15 6 0 -2.292135 -0.725030 -0.652092 16 6 0 2.678811 0.006941 0.368634 17 1 0 2.473533 0.000826 1.442516 18 1 0 3.765687 0.033600 0.175575 19 1 0 1.090858 1.367153 -2.091959 20 1 0 1.165999 -1.420459 -2.100054 21 1 0 -3.144943 -1.253018 -1.095269 22 1 0 -1.477872 -0.775068 -1.393801 23 1 0 -1.936189 -2.496761 0.682511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466886 0.000000 3 C 2.443605 1.343241 0.000000 4 C 4.076756 4.045901 3.977753 0.000000 5 C 3.803010 4.248905 4.395293 1.330363 0.000000 6 H 2.205090 1.087771 2.115844 4.556047 4.878825 7 H 1.087509 2.205698 3.398706 4.440314 4.034904 8 O 4.026506 3.812148 4.039000 1.388407 2.233952 9 O 3.534980 4.178989 4.730804 2.233627 1.387902 10 C 1.343130 2.443284 2.852903 4.288403 3.784589 11 H 2.116733 3.440407 3.938965 4.804826 4.019680 12 C 2.480224 2.860610 2.530431 4.538885 4.276330 13 H 2.993195 3.264366 2.934984 5.594355 5.363153 14 H 3.343193 3.867859 3.460444 4.698599 4.282476 15 C 2.860999 2.480182 1.512137 3.893606 4.097580 16 C 3.916564 4.135338 4.729371 2.221144 2.221518 17 H 3.562522 3.754115 4.602270 3.074128 3.074147 18 H 4.996811 5.222527 5.791738 2.829612 2.829994 19 H 4.175097 4.808495 4.852318 2.207189 1.078137 20 H 4.691543 4.433260 4.034881 1.078321 2.207542 21 H 3.868978 3.344134 2.161659 4.717933 5.023917 22 H 3.254644 2.984994 2.131110 3.007701 3.296262 23 H 3.440752 2.117087 1.087882 4.431295 5.098687 6 7 8 9 10 6 H 0.000000 7 H 2.516395 0.000000 8 O 3.991388 4.167878 0.000000 9 O 4.606524 3.382443 2.302262 0.000000 10 C 3.398653 2.115019 4.648140 3.818677 0.000000 11 H 4.305579 2.452476 5.229457 3.920721 1.087824 12 C 3.932111 3.479491 5.145268 4.741848 1.512271 13 H 4.236394 3.946504 6.109553 5.741439 2.136182 14 H 4.952297 4.246027 5.547237 4.931370 2.160716 15 C 3.479875 3.931327 4.449048 4.757050 2.530446 16 C 4.262633 3.707389 1.427066 1.427939 4.578956 17 H 3.662688 3.145558 2.070338 2.071250 4.480010 18 H 5.279807 4.705691 2.075290 2.075007 5.623451 19 H 5.579692 4.476646 3.296140 2.107915 3.801131 20 H 4.981225 5.224525 2.108523 3.296193 4.799365 21 H 4.248377 4.952794 5.331818 5.796838 3.461152 22 H 3.937434 4.223398 3.795224 4.190616 2.925761 23 H 2.453866 4.305656 4.366167 5.485224 3.939312 11 12 13 14 15 11 H 0.000000 12 C 2.247009 0.000000 13 H 2.740394 1.103808 0.000000 14 H 2.482004 1.096732 1.755855 0.000000 15 C 3.495606 1.539830 2.174590 2.173296 0.000000 16 C 4.914148 5.444827 6.398024 5.826108 5.127180 17 H 4.844439 5.505166 6.339961 6.052156 5.256030 18 H 5.870062 6.491202 7.468325 6.797530 6.160988 19 H 3.837736 4.161910 5.248105 3.901135 4.230260 20 H 5.413727 4.715933 5.739127 4.807647 3.812992 21 H 4.367780 2.173918 2.417562 2.581234 1.096567 22 H 3.765844 2.170178 3.063917 2.413927 1.102571 23 H 5.026065 3.496495 3.777340 4.367489 2.246529 16 17 18 19 20 16 C 0.000000 17 H 1.093344 0.000000 18 H 1.104211 1.809938 0.000000 19 H 3.228977 4.033753 3.751638 0.000000 20 H 3.228078 4.034786 3.748487 2.788637 0.000000 21 H 6.135685 6.291245 7.143336 5.079440 4.429656 22 H 4.582110 4.925476 5.532793 3.416857 2.811650 23 H 5.259778 5.124568 6.258682 5.638309 4.304028 21 22 23 21 H 0.000000 22 H 1.759741 0.000000 23 H 2.483643 2.735937 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7808018 0.6800476 0.6632258 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.2879441734 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000376 0.000085 0.000309 Rot= 1.000000 -0.000026 0.000035 -0.000008 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528939102 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-02 4.76D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.98D-07 1.18D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-10 2.90D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.19D-13 8.08D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.07D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128097 0.000021448 -0.000007947 2 6 -0.000142258 0.000019256 0.000015237 3 6 -0.000195851 0.000034273 0.000040562 4 6 0.000486125 -0.000064473 -0.000175399 5 6 0.000357061 -0.000071064 -0.000162095 6 1 -0.000009594 0.000001145 -0.000000034 7 1 -0.000008888 -0.000003137 -0.000013637 8 8 0.000415860 -0.000025652 -0.000109440 9 8 0.000096411 -0.000059057 -0.000103379 10 6 -0.000238353 0.000023840 0.000088189 11 1 -0.000020452 0.000002139 0.000005548 12 6 -0.000356534 0.000023201 0.000198627 13 1 0.000004934 -0.000012119 0.000018814 14 1 -0.000043497 -0.000007157 0.000045157 15 6 -0.000227322 0.000077536 0.000063741 16 6 0.000017347 0.000010124 0.000088858 17 1 -0.000017992 -0.000007330 -0.000040007 18 1 -0.000040761 0.000008079 0.000042342 19 1 0.000040067 -0.000009863 -0.000014423 20 1 0.000069104 0.000008754 -0.000003759 21 1 -0.000008938 0.000007047 0.000002896 22 1 -0.000029733 0.000019327 0.000017163 23 1 -0.000018639 0.000003684 0.000002987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486125 RMS 0.000122772 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 = 0.000000027 at pt 8 Maximum DWI gradient std dev = 0.041872469 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 15.92583 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019447 0.727372 1.456425 2 6 0 -1.212999 -0.721531 1.579011 3 6 0 -1.832002 -1.415889 0.609945 4 6 0 1.546883 -0.685821 -1.408914 5 6 0 1.509259 0.643998 -1.406264 6 1 0 -0.826986 -1.225589 2.462288 7 1 0 -0.339989 1.223238 2.145724 8 8 0 2.128284 -1.157976 -0.239886 9 8 0 2.064853 1.143681 -0.236727 10 6 0 -1.680156 1.431438 0.522673 11 1 0 -1.559869 2.510212 0.451190 12 6 0 -2.673300 0.749290 -0.391283 13 1 0 -3.672198 0.801951 0.075423 14 1 0 -2.758534 1.285478 -1.344154 15 6 0 -2.301155 -0.722258 -0.649172 16 6 0 2.679373 0.007559 0.372190 17 1 0 2.462121 -0.000169 1.443768 18 1 0 3.768216 0.038593 0.191512 19 1 0 1.107028 1.363214 -2.101484 20 1 0 1.192681 -1.424097 -2.110546 21 1 0 -3.152285 -1.251454 -1.094049 22 1 0 -1.486265 -0.767604 -1.390671 23 1 0 -1.943843 -2.495480 0.683649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466904 0.000000 3 C 2.443428 1.343275 0.000000 4 C 4.097967 4.067668 4.003205 0.000000 5 C 3.820510 4.264648 4.412737 1.330353 0.000000 6 H 2.205188 1.087777 2.115997 4.573052 4.890714 7 H 1.087511 2.205774 3.398487 4.454239 4.046215 8 O 4.042304 3.829236 4.058645 1.388375 2.233996 9 O 3.543020 4.185719 4.738537 2.233695 1.387871 10 C 1.343182 2.443227 2.852709 4.315970 3.809623 11 H 2.116855 3.440416 3.938722 4.829754 4.043815 12 C 2.479866 2.859695 2.529475 4.572205 4.305237 13 H 2.991624 3.260281 2.931015 5.626325 5.391460 14 H 3.343524 3.868030 3.460397 4.735698 4.316180 15 C 2.859675 2.479694 1.512152 3.922490 4.118142 16 C 3.921093 4.139874 4.736585 2.221630 2.221963 17 H 3.556796 3.747688 4.597719 3.073366 3.073366 18 H 4.999614 5.226418 5.801124 2.832041 2.832365 19 H 4.193437 4.824390 4.869616 2.207186 1.078143 20 H 4.716525 4.460239 4.068150 1.078331 2.207543 21 H 3.869065 3.344682 2.161893 4.743549 5.041845 22 H 3.249435 2.982584 2.131260 3.034305 3.311498 23 H 3.440707 2.117239 1.087868 4.454083 5.113509 6 7 8 9 10 6 H 0.000000 7 H 2.516771 0.000000 8 O 4.004989 4.177761 0.000000 9 O 4.610950 3.386099 2.302533 0.000000 10 C 3.398499 2.115110 4.668060 3.832048 0.000000 11 H 4.305559 2.452724 5.247444 3.934368 1.087811 12 C 3.930889 3.479278 5.168733 4.757051 1.512276 13 H 4.231226 3.945535 6.130769 5.755691 2.136473 14 H 4.952306 4.246468 5.574125 4.950916 2.160844 15 C 3.479612 3.929703 4.469597 4.765907 2.529282 16 C 4.264237 3.706730 1.427168 1.428001 4.588635 17 H 3.654759 3.137083 2.070425 2.071299 4.478435 18 H 5.279248 4.701029 2.075394 2.075103 5.633333 19 H 5.591988 4.489123 3.296197 2.107829 3.828740 20 H 5.002926 5.241497 2.108445 3.296265 4.831264 21 H 4.249143 4.952700 5.350022 5.804326 3.461050 22 H 3.935694 4.217047 3.813353 4.194644 2.921346 23 H 2.454292 4.305680 4.384525 5.491834 3.939052 11 12 13 14 15 11 H 0.000000 12 C 2.247296 0.000000 13 H 2.742497 1.103805 0.000000 14 H 2.481941 1.096688 1.756069 0.000000 15 C 3.494161 1.539627 2.174399 2.173292 0.000000 16 C 4.923483 5.457487 6.407931 5.843779 5.136289 17 H 4.843927 5.504694 6.336058 6.056455 5.252676 18 H 5.879186 6.506756 7.480371 6.819931 6.174375 19 H 3.865759 4.194350 5.281566 3.939818 4.251366 20 H 5.442224 4.756604 5.779342 4.851933 3.851633 21 H 4.367343 2.174002 2.419597 2.579460 1.096534 22 H 3.760578 2.169976 3.064513 2.415777 1.102689 23 H 5.025776 3.495157 3.772294 4.367076 2.246865 16 17 18 19 20 16 C 0.000000 17 H 1.093407 0.000000 18 H 1.104168 1.809843 0.000000 19 H 3.229417 4.032853 3.754247 0.000000 20 H 3.228601 4.033881 3.751308 2.788641 0.000000 21 H 6.143550 6.287113 7.156131 5.098349 4.465624 22 H 4.589237 4.920646 5.546424 3.430861 2.850606 23 H 5.266530 5.120242 6.268281 5.652814 4.335109 21 22 23 21 H 0.000000 22 H 1.760034 0.000000 23 H 2.483574 2.738200 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803690 0.6750800 0.6586521 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.5267835344 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000405 0.000090 0.000300 Rot= 1.000000 -0.000024 0.000037 -0.000007 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529014903 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-02 4.76D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.89D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.93D-10 2.92D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.22D-13 8.16D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.02D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130558 0.000026618 0.000006224 2 6 -0.000116057 0.000018763 0.000010691 3 6 -0.000159046 0.000031410 0.000032754 4 6 0.000426662 -0.000056450 -0.000151529 5 6 0.000307452 -0.000067285 -0.000137277 6 1 -0.000006683 0.000001350 -0.000001691 7 1 -0.000009028 -0.000000126 -0.000007394 8 8 0.000382695 -0.000023430 -0.000099440 9 8 0.000084932 -0.000060036 -0.000093324 10 6 -0.000219364 0.000025504 0.000089476 11 1 -0.000019830 0.000002694 0.000007379 12 6 -0.000296489 0.000023265 0.000162632 13 1 -0.000004940 -0.000007420 0.000016458 14 1 -0.000034614 -0.000002498 0.000030235 15 6 -0.000208503 0.000064091 0.000063330 16 6 0.000018706 0.000003250 0.000073702 17 1 -0.000013854 -0.000008337 -0.000043769 18 1 -0.000045109 0.000006336 0.000037948 19 1 0.000033927 -0.000008593 -0.000011580 20 1 0.000061563 0.000010009 -0.000000609 21 1 -0.000013121 0.000004223 0.000003760 22 1 -0.000025138 0.000014123 0.000010384 23 1 -0.000013605 0.000002539 0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426662 RMS 0.000108082 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 = 0.000000025 at pt 8 Maximum DWI gradient std dev = 0.043999670 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 16.19136 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025324 0.728450 1.457154 2 6 0 -1.217982 -0.720609 1.579511 3 6 0 -1.838816 -1.414550 0.611287 4 6 0 1.565378 -0.688618 -1.416144 5 6 0 1.522288 0.641019 -1.412783 6 1 0 -0.829949 -1.224966 2.461738 7 1 0 -0.343620 1.224161 2.144354 8 8 0 2.140683 -1.159409 -0.243599 9 8 0 2.067664 1.142250 -0.239144 10 6 0 -1.690110 1.432889 0.526525 11 1 0 -1.570867 2.511794 0.455401 12 6 0 -2.685894 0.750262 -0.384199 13 1 0 -3.682775 0.799043 0.087229 14 1 0 -2.776832 1.287998 -1.335637 15 6 0 -2.310371 -0.719562 -0.646193 16 6 0 2.680081 0.008006 0.375513 17 1 0 2.450940 -0.001593 1.444663 18 1 0 3.770711 0.043690 0.207210 19 1 0 1.122553 1.359139 -2.110581 20 1 0 1.219410 -1.427803 -2.120931 21 1 0 -3.160290 -1.249895 -1.091980 22 1 0 -1.495462 -0.760854 -1.388075 23 1 0 -1.950276 -2.494213 0.684380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466921 0.000000 3 C 2.443299 1.343298 0.000000 4 C 4.120153 4.089263 4.028151 0.000000 5 C 3.838556 4.279829 4.429362 1.330339 0.000000 6 H 2.205265 1.087782 2.116110 4.589470 4.901717 7 H 1.087517 2.205830 3.398339 4.469916 4.058927 8 O 4.059577 3.846675 4.078277 1.388338 2.234043 9 O 3.551793 4.192042 4.745635 2.233763 1.387838 10 C 1.343223 2.443203 2.852580 4.344302 3.835032 11 H 2.116942 3.440433 3.938563 4.856063 4.069093 12 C 2.479627 2.859088 2.528823 4.605280 4.333442 13 H 2.990606 3.257522 2.928278 5.658302 5.419196 14 H 3.343734 3.868153 3.460369 4.771612 4.348214 15 C 2.858698 2.479330 1.512160 3.951610 4.138613 16 C 3.926705 4.144319 4.743384 2.222135 2.222430 17 H 3.552116 3.741143 4.592709 3.072530 3.072515 18 H 5.003319 5.230145 5.810038 2.834615 2.834887 19 H 4.211873 4.839446 4.885860 2.207180 1.078149 20 H 4.742463 4.487124 4.100969 1.078338 2.207540 21 H 3.869110 3.345082 2.162064 4.769912 5.060139 22 H 3.245672 2.980803 2.131352 3.061821 3.327563 23 H 3.440678 2.117353 1.087858 4.475734 5.127033 6 7 8 9 10 6 H 0.000000 7 H 2.517037 0.000000 8 O 4.018432 4.189927 0.000000 9 O 4.614611 3.391469 2.302821 0.000000 10 C 3.398400 2.115176 4.689145 3.845983 0.000000 11 H 4.305545 2.452895 5.267061 3.949297 1.087802 12 C 3.930065 3.479139 5.192539 4.771898 1.512278 13 H 4.227708 3.944926 6.152857 5.769910 2.136693 14 H 4.952312 4.246755 5.600384 4.969173 2.160927 15 C 3.479413 3.928527 4.490817 4.774853 2.528446 16 C 4.265309 3.708180 1.427273 1.428065 4.599094 17 H 3.646274 3.130752 2.070513 2.071349 4.477612 18 H 5.278111 4.698272 2.075492 2.075195 5.643793 19 H 5.603210 4.502483 3.296255 2.107736 3.856272 20 H 5.024129 5.260099 2.108354 3.296336 4.863938 21 H 4.249708 4.952619 5.369195 5.812159 3.460971 22 H 3.934383 4.212491 3.832783 4.199728 2.918235 23 H 2.454612 4.305714 4.402134 5.497326 3.938875 11 12 13 14 15 11 H 0.000000 12 C 2.247490 0.000000 13 H 2.743943 1.103809 0.000000 14 H 2.481904 1.096661 1.756235 0.000000 15 C 3.493141 1.539493 2.174295 2.173296 0.000000 16 C 4.934156 5.470082 6.418316 5.860402 5.145664 17 H 4.844655 5.504279 6.332938 6.059927 5.249499 18 H 5.889447 6.522021 7.492623 6.840979 6.187925 19 H 3.894532 4.225565 5.313686 3.976280 4.272049 20 H 5.472071 4.797042 5.819471 4.895121 3.890478 21 H 4.367031 2.174082 2.421089 2.578238 1.096513 22 H 3.756902 2.169878 3.064987 2.417117 1.102802 23 H 5.025583 3.494225 3.768776 4.366782 2.247104 16 17 18 19 20 16 C 0.000000 17 H 1.093471 0.000000 18 H 1.104116 1.809734 0.000000 19 H 3.229879 4.031869 3.757033 0.000000 20 H 3.229139 4.032890 3.754287 2.788644 0.000000 21 H 6.151893 6.283209 7.169381 5.117358 4.502463 22 H 4.597450 4.916805 5.561007 3.445343 2.890057 23 H 5.272257 5.114868 6.276809 5.665898 4.365078 21 22 23 21 H 0.000000 22 H 1.760252 0.000000 23 H 2.483529 2.739791 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7797652 0.6701116 0.6540686 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 597.7545479493 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000417 0.000094 0.000293 Rot= 1.000000 -0.000025 0.000036 -0.000007 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529081089 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-02 4.76D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.66D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.80D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-10 2.92D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.25D-13 8.23D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.96D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126597 0.000029856 0.000014196 2 6 -0.000098206 0.000020232 0.000009710 3 6 -0.000129126 0.000029332 0.000025439 4 6 0.000371385 -0.000048754 -0.000130230 5 6 0.000261453 -0.000063729 -0.000114555 6 1 -0.000005353 0.000001854 -0.000002336 7 1 -0.000009033 0.000001383 -0.000004056 8 8 0.000348524 -0.000021497 -0.000089260 9 8 0.000070833 -0.000060897 -0.000082067 10 6 -0.000199921 0.000026256 0.000085737 11 1 -0.000018686 0.000002486 0.000007850 12 6 -0.000252314 0.000021290 0.000135525 13 1 -0.000007238 -0.000005577 0.000013570 14 1 -0.000028631 -0.000001117 0.000023212 15 6 -0.000180565 0.000055415 0.000055866 16 6 0.000021394 -0.000002932 0.000058200 17 1 -0.000009672 -0.000009161 -0.000044605 18 1 -0.000046370 0.000004724 0.000032729 19 1 0.000028117 -0.000007316 -0.000009222 20 1 0.000054413 0.000011059 0.000001969 21 1 -0.000012350 0.000003208 0.000003768 22 1 -0.000021977 0.000011546 0.000007920 23 1 -0.000010082 0.000002337 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371385 RMS 0.000094740 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 = 0.000000021 at pt 158 Maximum DWI gradient std dev = 0.049406795 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 16.45694 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031801 0.729869 1.458329 2 6 0 -1.222881 -0.719468 1.580057 3 6 0 -1.845146 -1.413082 0.612491 4 6 0 1.583848 -0.691534 -1.423321 5 6 0 1.534920 0.637883 -1.419054 6 1 0 -0.832653 -1.224152 2.461133 7 1 0 -0.348383 1.225606 2.143816 8 8 0 2.153552 -1.161026 -0.247567 9 8 0 2.070307 1.140571 -0.241484 10 6 0 -1.700564 1.434560 0.530696 11 1 0 -1.582811 2.513664 0.460228 12 6 0 -2.698334 0.751314 -0.377389 13 1 0 -3.693479 0.796314 0.098082 14 1 0 -2.794361 1.290545 -1.327458 15 6 0 -2.319421 -0.716837 -0.643275 16 6 0 2.681049 0.008245 0.378497 17 1 0 2.440396 -0.003531 1.445157 18 1 0 3.773241 0.048897 0.222252 19 1 0 1.137255 1.354925 -2.119147 20 1 0 1.246122 -1.431569 -2.131216 21 1 0 -3.168234 -1.248379 -1.089688 22 1 0 -1.504724 -0.754237 -1.385752 23 1 0 -1.955684 -2.492887 0.684755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466938 0.000000 3 C 2.443197 1.343316 0.000000 4 C 4.143177 4.110814 4.052550 0.000000 5 C 3.856923 4.294478 4.445051 1.330324 0.000000 6 H 2.205328 1.087786 2.116202 4.605664 4.912070 7 H 1.087523 2.205874 3.398224 4.487026 4.072627 8 O 4.078240 3.864645 4.097904 1.388301 2.234090 9 O 3.561056 4.197958 4.751967 2.233829 1.387806 10 C 1.343256 2.443190 2.852484 4.373308 3.860645 11 H 2.117013 3.440452 3.938444 4.883521 4.095180 12 C 2.479446 2.858628 2.528320 4.638197 4.361007 13 H 2.989852 3.255410 2.926155 5.690214 5.446371 14 H 3.343887 3.868248 3.460349 4.806927 4.379159 15 C 2.857912 2.479034 1.512165 3.980530 4.158491 16 C 3.933450 4.148974 4.749880 2.222630 2.222891 17 H 3.548831 3.735019 4.587596 3.071675 3.071645 18 H 5.007998 5.234048 5.818586 2.837180 2.837406 19 H 4.230110 4.853602 4.900859 2.207174 1.078155 20 H 4.769233 4.514046 4.133305 1.078344 2.207535 21 H 3.869134 3.345397 2.162199 4.796214 5.078004 22 H 3.242687 2.979373 2.131417 3.089437 3.343433 23 H 3.440659 2.117447 1.087851 4.496347 5.139265 6 7 8 9 10 6 H 0.000000 7 H 2.517245 0.000000 8 O 4.032178 4.204093 0.000000 9 O 4.617709 3.398080 2.303110 0.000000 10 C 3.398324 2.115233 4.711366 3.860332 0.000000 11 H 4.305535 2.453034 5.288168 3.965231 1.087795 12 C 3.929432 3.479037 5.216771 4.786432 1.512279 13 H 4.224999 3.944488 6.175631 5.784034 2.136872 14 H 4.952314 4.246971 5.626562 4.986665 2.160987 15 C 3.479252 3.927588 4.512358 4.783421 2.527786 16 C 4.266413 3.711573 1.427376 1.428126 4.610430 17 H 3.637991 3.126690 2.070601 2.071399 4.477935 18 H 5.277074 4.697322 2.075581 2.075280 5.654887 19 H 5.613478 4.516270 3.296313 2.107641 3.883455 20 H 5.045196 5.280050 2.108259 3.296403 4.897288 21 H 4.250159 4.952545 5.388710 5.819694 3.460904 22 H 3.933322 4.208889 3.852781 4.204818 2.915811 23 H 2.454874 4.305748 4.419151 5.501685 3.938739 11 12 13 14 15 11 H 0.000000 12 C 2.247638 0.000000 13 H 2.745061 1.103816 0.000000 14 H 2.481873 1.096642 1.756371 0.000000 15 C 3.492342 1.539395 2.174229 2.173305 0.000000 16 C 4.946140 5.482816 6.429174 5.876622 5.155042 17 H 4.846912 5.504363 6.330781 6.063391 5.246543 18 H 5.900763 6.537144 7.505062 6.861246 6.201292 19 H 3.923596 4.255562 5.344542 4.011049 4.291736 20 H 5.503027 4.837316 5.859428 4.937757 3.929111 21 H 4.366781 2.174154 2.422282 2.577295 1.096497 22 H 3.754053 2.169835 3.065390 2.418201 1.102906 23 H 5.025436 3.493497 3.766027 4.366548 2.247292 16 17 18 19 20 16 C 0.000000 17 H 1.093534 0.000000 18 H 1.104061 1.809619 0.000000 19 H 3.230336 4.030861 3.759825 0.000000 20 H 3.229665 4.031876 3.757250 2.788647 0.000000 21 H 6.160257 6.279476 7.182492 5.135582 4.539260 22 H 4.605936 4.913408 5.575628 3.459261 2.929446 23 H 5.277191 5.108877 6.284517 5.677481 4.394047 21 22 23 21 H 0.000000 22 H 1.760424 0.000000 23 H 2.483490 2.741034 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7791028 0.6651612 0.6494942 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 596.9794606433 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000421 0.000100 0.000284 Rot= 1.000000 -0.000028 0.000032 -0.000008 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529138582 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 4.75D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.70D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.66D-10 2.97D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.29D-13 8.36D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.93D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120591 0.000032196 0.000019291 2 6 -0.000084394 0.000022331 0.000010014 3 6 -0.000103669 0.000027720 0.000019139 4 6 0.000320872 -0.000041219 -0.000111585 5 6 0.000219509 -0.000060584 -0.000094069 6 1 -0.000004569 0.000002339 -0.000002384 7 1 -0.000008940 0.000002305 -0.000001904 8 8 0.000315645 -0.000019850 -0.000079904 9 8 0.000056079 -0.000061798 -0.000070857 10 6 -0.000181291 0.000026530 0.000080251 11 1 -0.000017420 0.000002048 0.000007808 12 6 -0.000216140 0.000018502 0.000113161 13 1 -0.000007050 -0.000004766 0.000010745 14 1 -0.000024023 -0.000000875 0.000019072 15 6 -0.000151300 0.000049099 0.000046783 16 6 0.000024855 -0.000008523 0.000043446 17 1 -0.000005876 -0.000009830 -0.000043244 18 1 -0.000045437 0.000003234 0.000027350 19 1 0.000022754 -0.000006095 -0.000007283 20 1 0.000047799 0.000012051 0.000004129 21 1 -0.000010269 0.000002720 0.000003287 22 1 -0.000019230 0.000009990 0.000006867 23 1 -0.000007314 0.000002473 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320872 RMS 0.000082699 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 = 0.000000022 at pt 177 Maximum DWI gradient std dev = 0.055006649 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 16.72251 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038897 0.731677 1.459944 2 6 0 -1.227776 -0.718045 1.580705 3 6 0 -1.850960 -1.411448 0.613558 4 6 0 1.602242 -0.694576 -1.430447 5 6 0 1.547043 0.634576 -1.425015 6 1 0 -0.835299 -1.223046 2.460604 7 1 0 -0.354258 1.227624 2.144070 8 8 0 2.166922 -1.162856 -0.251833 9 8 0 2.072705 1.138592 -0.243674 10 6 0 -1.711542 1.436471 0.535159 11 1 0 -1.595703 2.515835 0.465583 12 6 0 -2.710662 0.752397 -0.370820 13 1 0 -3.704306 0.793498 0.108141 14 1 0 -2.811361 1.293111 -1.319543 15 6 0 -2.328093 -0.714035 -0.640479 16 6 0 2.682381 0.008230 0.381056 17 1 0 2.430802 -0.006088 1.445223 18 1 0 3.775892 0.054223 0.236336 19 1 0 1.150928 1.350573 -2.127062 20 1 0 1.272744 -1.435379 -2.141417 21 1 0 -3.175728 -1.246940 -1.087471 22 1 0 -1.513664 -0.747494 -1.383576 23 1 0 -1.960082 -2.491459 0.684796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466953 0.000000 3 C 2.443113 1.343331 0.000000 4 C 4.167033 4.132382 4.076330 0.000000 5 C 3.875500 4.308544 4.459644 1.330309 0.000000 6 H 2.205383 1.087790 2.116280 4.621814 4.921825 7 H 1.087530 2.205911 3.398130 4.505542 4.087177 8 O 4.098379 3.883301 4.117533 1.388265 2.234137 9 O 3.570708 4.203407 4.757383 2.233891 1.387774 10 C 1.343285 2.443181 2.852408 4.402969 3.886347 11 H 2.117075 3.440472 3.938351 4.912079 4.121935 12 C 2.479299 2.858251 2.527907 4.670940 4.387854 13 H 2.989248 3.253676 2.924402 5.721981 5.472887 14 H 3.344007 3.868323 3.460331 4.841806 4.409135 15 C 2.857252 2.478784 1.512168 4.008984 4.177430 16 C 3.941482 4.154029 4.756125 2.223101 2.223330 17 H 3.547298 3.729669 4.582596 3.070831 3.070789 18 H 5.013816 5.238360 5.826830 2.839651 2.839835 19 H 4.247938 4.866718 4.914376 2.207168 1.078159 20 H 4.796834 4.541075 4.165092 1.078349 2.207530 21 H 3.869147 3.345655 2.162307 4.822005 5.094959 22 H 3.240209 2.978180 2.131466 3.116707 3.358536 23 H 3.440646 2.117527 1.087844 4.515882 5.150080 6 7 8 9 10 6 H 0.000000 7 H 2.517416 0.000000 8 O 4.046514 4.220319 0.000000 9 O 4.620276 3.405788 2.303390 0.000000 10 C 3.398261 2.115286 4.734801 3.875028 0.000000 11 H 4.305527 2.453160 5.310819 3.982092 1.087790 12 C 3.928908 3.478958 5.241486 4.800615 1.512281 13 H 4.222764 3.944147 6.199050 5.797993 2.137023 14 H 4.952310 4.247146 5.652882 5.003545 2.161034 15 C 3.479115 3.926802 4.534054 4.791315 2.527239 16 C 4.267861 3.717030 1.427476 1.428185 4.622789 17 H 3.630345 3.125218 2.070686 2.071449 4.479756 18 H 5.276539 4.698346 2.075662 2.075359 5.666731 19 H 5.622748 4.530261 3.296369 2.107547 3.910055 20 H 5.066314 5.301332 2.108163 3.296467 4.931283 21 H 4.250531 4.952476 5.408259 5.826560 3.460847 22 H 3.932435 4.205900 3.872994 4.209363 2.913829 23 H 2.455097 4.305779 4.435608 5.504788 3.938629 11 12 13 14 15 11 H 0.000000 12 C 2.247758 0.000000 13 H 2.745982 1.103821 0.000000 14 H 2.481844 1.096625 1.756487 0.000000 15 C 3.491680 1.539317 2.174178 2.173318 0.000000 16 C 4.959559 5.495817 6.440567 5.892720 5.164305 17 H 4.851034 5.505266 6.329824 6.067299 5.243893 18 H 5.913216 6.552210 7.517734 6.880952 6.214310 19 H 3.952673 4.284166 5.373990 4.044146 4.310002 20 H 5.535028 4.877387 5.899104 4.979965 3.967263 21 H 4.366570 2.174218 2.423277 2.576525 1.096483 22 H 3.751724 2.169828 3.065744 2.419129 1.102999 23 H 5.025318 3.492892 3.763747 4.366350 2.247448 16 17 18 19 20 16 C 0.000000 17 H 1.093594 0.000000 18 H 1.104004 1.809506 0.000000 19 H 3.230772 4.029866 3.762526 0.000000 20 H 3.230163 4.030875 3.760102 2.788650 0.000000 21 H 6.168424 6.275940 7.195172 5.152453 4.575501 22 H 4.614308 4.910254 5.589835 3.471989 2.968430 23 H 5.281398 5.102468 6.291502 5.687366 4.421984 21 22 23 21 H 0.000000 22 H 1.760563 0.000000 23 H 2.483455 2.742054 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7784289 0.6602387 0.6449394 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 596.2051547735 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000419 0.000107 0.000273 Rot= 1.000000 -0.000031 0.000027 -0.000009 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529188316 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-02 4.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-07 1.18D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.52D-10 3.03D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.36D-13 8.62D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.95D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114221 0.000033869 0.000023008 2 6 -0.000073005 0.000024647 0.000010793 3 6 -0.000081738 0.000026466 0.000014156 4 6 0.000275218 -0.000033700 -0.000095669 5 6 0.000181507 -0.000058121 -0.000076045 6 1 -0.000004017 0.000002791 -0.000002125 7 1 -0.000008787 0.000002962 -0.000000275 8 8 0.000285582 -0.000018282 -0.000072015 9 8 0.000042150 -0.000062744 -0.000060132 10 6 -0.000164076 0.000026567 0.000074169 11 1 -0.000016194 0.000001484 0.000007565 12 6 -0.000185019 0.000015409 0.000093779 13 1 -0.000006121 -0.000004321 0.000008157 14 1 -0.000020205 -0.000000991 0.000015990 15 6 -0.000123657 0.000043977 0.000037966 16 6 0.000028523 -0.000013720 0.000030412 17 1 -0.000002677 -0.000010349 -0.000040476 18 1 -0.000043203 0.000001876 0.000022303 19 1 0.000017880 -0.000004968 -0.000005763 20 1 0.000041770 0.000013012 0.000005828 21 1 -0.000007910 0.000002452 0.000002650 22 1 -0.000016780 0.000008857 0.000006390 23 1 -0.000005020 0.000002827 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285582 RMS 0.000072037 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 = 0.000000021 at pt 192 Maximum DWI gradient std dev = 0.060358271 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 16.98806 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046658 0.733939 1.462029 2 6 0 -1.232706 -0.716270 1.581514 3 6 0 -1.856201 -1.409612 0.614505 4 6 0 1.620480 -0.697739 -1.437532 5 6 0 1.558508 0.631094 -1.430590 6 1 0 -0.838003 -1.221546 2.460265 7 1 0 -0.361322 1.230306 2.145161 8 8 0 2.180850 -1.164936 -0.256474 9 8 0 2.074789 1.136256 -0.245645 10 6 0 -1.723072 1.438649 0.539896 11 1 0 -1.609587 2.518330 0.471423 12 6 0 -2.722852 0.753480 -0.364528 13 1 0 -3.715242 0.790459 0.117371 14 1 0 -2.827852 1.295666 -1.311928 15 6 0 -2.336215 -0.711142 -0.637845 16 6 0 2.684158 0.007904 0.383132 17 1 0 2.422366 -0.009399 1.444846 18 1 0 3.778736 0.059670 0.249269 19 1 0 1.163315 1.346095 -2.134174 20 1 0 1.299162 -1.439196 -2.151564 21 1 0 -3.182495 -1.245621 -1.085496 22 1 0 -1.522001 -0.740516 -1.381470 23 1 0 -1.963407 -2.489889 0.684532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466969 0.000000 3 C 2.443045 1.343345 0.000000 4 C 4.191751 4.153992 4.099381 0.000000 5 C 3.894189 4.321925 4.472933 1.330295 0.000000 6 H 2.205432 1.087795 2.116347 4.638031 4.930952 7 H 1.087536 2.205939 3.398049 4.525548 4.102535 8 O 4.120168 3.902802 4.137179 1.388230 2.234184 9 O 3.580704 4.208312 4.761721 2.233949 1.387743 10 C 1.343310 2.443175 2.852347 4.433251 3.911998 11 H 2.117131 3.440492 3.938277 4.941715 4.149234 12 C 2.479177 2.857933 2.527560 4.703393 4.413786 13 H 2.988752 3.252220 2.922925 5.753467 5.498547 14 H 3.344103 3.868383 3.460315 4.876177 4.438005 15 C 2.856691 2.478571 1.512169 4.036721 4.195105 16 C 3.950966 4.159612 4.762115 2.223546 2.223744 17 H 3.547812 3.725305 4.577793 3.070006 3.069953 18 H 5.020942 5.243236 5.834784 2.842012 2.842159 19 H 4.265136 4.878586 4.926117 2.207163 1.078163 20 H 4.825291 4.568244 4.196227 1.078353 2.207524 21 H 3.869153 3.345868 2.162396 4.846924 5.110603 22 H 3.238125 2.977173 2.131501 3.143272 3.372426 23 H 3.440638 2.117598 1.087839 4.534225 5.159279 6 7 8 9 10 6 H 0.000000 7 H 2.517557 0.000000 8 O 4.061693 4.238829 0.000000 9 O 4.622287 3.414591 2.303660 0.000000 10 C 3.398206 2.115336 4.759565 3.890021 0.000000 11 H 4.305521 2.453278 5.335138 3.999868 1.087786 12 C 3.928465 3.478897 5.266715 4.814354 1.512283 13 H 4.220879 3.943878 6.223120 5.811696 2.137152 14 H 4.952302 4.247294 5.679405 5.019787 2.161072 15 C 3.478999 3.926136 4.555793 4.798298 2.526781 16 C 4.269853 3.724777 1.427574 1.428240 4.636300 17 H 3.623586 3.126696 2.070769 2.071496 4.483350 18 H 5.276770 4.701583 2.075735 2.075431 5.679432 19 H 5.630890 4.544297 3.296424 2.107453 3.935790 20 H 5.087613 5.324029 2.108069 3.296525 4.965868 21 H 4.250841 4.952411 5.427639 5.832472 3.460798 22 H 3.931688 4.203385 3.893180 4.212988 2.912188 23 H 2.455291 4.305805 4.451500 5.506467 3.938539 11 12 13 14 15 11 H 0.000000 12 C 2.247858 0.000000 13 H 2.746757 1.103827 0.000000 14 H 2.481817 1.096612 1.756585 0.000000 15 C 3.491125 1.539255 2.174137 2.173332 0.000000 16 C 4.974564 5.509141 6.452545 5.908791 5.173352 17 H 4.857326 5.507184 6.330260 6.071885 5.241578 18 H 5.926921 6.567250 7.530681 6.900147 6.226858 19 H 3.981489 4.311047 5.401713 4.075297 4.326423 20 H 5.568024 4.917105 5.938323 5.021624 4.004669 21 H 4.366390 2.174275 2.424115 2.575885 1.096472 22 H 3.749795 2.169847 3.066059 2.419942 1.103081 23 H 5.025222 3.492381 3.761819 4.366182 2.247578 16 17 18 19 20 16 C 0.000000 17 H 1.093651 0.000000 18 H 1.103948 1.809397 0.000000 19 H 3.231184 4.028891 3.765119 0.000000 20 H 3.230633 4.029897 3.762829 2.788656 0.000000 21 H 6.176230 6.272587 7.207228 5.167474 4.610773 22 H 4.622307 4.907201 5.603340 3.483020 3.006686 23 H 5.284853 5.095675 6.297770 5.695284 4.448792 21 22 23 21 H 0.000000 22 H 1.760674 0.000000 23 H 2.483421 2.742902 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7777597 0.6553567 0.6404179 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.4343544508 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.42D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000414 0.000114 0.000261 Rot= 1.000000 -0.000033 0.000020 -0.000010 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529231270 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-02 4.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.49D-07 1.16D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.36D-10 3.09D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.45D-13 8.91D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.98D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107978 0.000035242 0.000025908 2 6 -0.000063574 0.000027075 0.000012100 3 6 -0.000063008 0.000025330 0.000010517 4 6 0.000234518 -0.000025924 -0.000082796 5 6 0.000147398 -0.000056464 -0.000060346 6 1 -0.000003593 0.000003202 -0.000001673 7 1 -0.000008661 0.000003369 0.000001004 8 8 0.000259387 -0.000016592 -0.000065818 9 8 0.000029723 -0.000063943 -0.000050035 10 6 -0.000148449 0.000026612 0.000067889 11 1 -0.000015113 0.000000659 0.000007200 12 6 -0.000157941 0.000012350 0.000076842 13 1 -0.000004995 -0.000004042 0.000005842 14 1 -0.000016969 -0.000001209 0.000013332 15 6 -0.000098658 0.000039452 0.000029997 16 6 0.000031801 -0.000018371 0.000019627 17 1 -0.000000040 -0.000010811 -0.000037100 18 1 -0.000040515 0.000000574 0.000017925 19 1 0.000013545 -0.000004073 -0.000004622 20 1 0.000036349 0.000013871 0.000006961 21 1 -0.000005541 0.000002352 0.000002040 22 1 -0.000014604 0.000007935 0.000006222 23 1 -0.000003083 0.000003407 -0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259387 RMS 0.000062843 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 = 0.000000029 at pt 6 Maximum DWI gradient std dev = 0.065629142 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 17.25358 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055133 0.736726 1.464623 2 6 0 -1.237707 -0.714067 1.582565 3 6 0 -1.860798 -1.407541 0.615373 4 6 0 1.638455 -0.701001 -1.444598 5 6 0 1.569124 0.627444 -1.435684 6 1 0 -0.840872 -1.219529 2.460253 7 1 0 -0.369677 1.233757 2.147161 8 8 0 2.195403 -1.167302 -0.261608 9 8 0 2.076484 1.133506 -0.247314 10 6 0 -1.735151 1.441118 0.544870 11 1 0 -1.624481 2.521170 0.477680 12 6 0 -2.734827 0.754528 -0.358595 13 1 0 -3.726237 0.787118 0.125642 14 1 0 -2.843738 1.298151 -1.304715 15 6 0 -2.343609 -0.708170 -0.635397 16 6 0 2.686425 0.007196 0.384683 17 1 0 2.415202 -0.013638 1.444022 18 1 0 3.781825 0.065241 0.260947 19 1 0 1.174098 1.341530 -2.140296 20 1 0 1.325232 -1.442953 -2.161709 21 1 0 -3.188276 -1.244479 -1.083883 22 1 0 -1.529465 -0.733276 -1.379360 23 1 0 -1.965577 -2.488139 0.684033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466984 0.000000 3 C 2.442991 1.343358 0.000000 4 C 4.217350 4.175667 4.121584 0.000000 5 C 3.912857 4.334488 4.484682 1.330283 0.000000 6 H 2.205475 1.087799 2.116407 4.654438 4.939405 7 H 1.087542 2.205960 3.397980 4.547155 4.118659 8 O 4.143812 3.923346 4.156871 1.388198 2.234232 9 O 3.590987 4.212582 4.764803 2.234004 1.387709 10 C 1.343331 2.443171 2.852300 4.464065 3.937372 11 H 2.117181 3.440512 3.938220 4.972352 4.176873 12 C 2.479075 2.857664 2.527268 4.735352 4.438498 13 H 2.988345 3.250994 2.921683 5.784468 5.523050 14 H 3.344180 3.868429 3.460301 4.909809 4.465462 15 C 2.856218 2.478389 1.512168 4.063458 4.211153 16 C 3.962037 4.165808 4.767803 2.223972 2.224141 17 H 3.550591 3.722035 4.573161 3.069190 3.069128 18 H 5.029502 5.248781 5.842423 2.844300 2.844411 19 H 4.281437 4.888965 4.935757 2.207160 1.078166 20 H 4.854629 4.595598 4.226610 1.078356 2.207519 21 H 3.869155 3.346043 2.162466 4.870608 5.124521 22 H 3.236377 2.976322 2.131520 3.168756 3.384669 23 H 3.440637 2.117661 1.087835 4.551262 5.166641 6 7 8 9 10 6 H 0.000000 7 H 2.517670 0.000000 8 O 4.078017 4.259917 0.000000 9 O 4.623707 3.424511 2.303924 0.000000 10 C 3.398157 2.115385 4.785762 3.905220 0.000000 11 H 4.305516 2.453392 5.361239 4.018504 1.087784 12 C 3.928088 3.478852 5.292447 4.827497 1.512286 13 H 4.219286 3.943668 6.247843 5.825003 2.137263 14 H 4.952289 4.247419 5.706091 5.035255 2.161104 15 C 3.478902 3.925573 4.577461 4.804124 2.526399 16 C 4.272549 3.735043 1.427670 1.428293 4.651035 17 H 3.617861 3.131446 2.070852 2.071543 4.488900 18 H 5.277965 4.707250 2.075804 2.075501 5.693037 19 H 5.637746 4.558196 3.296479 2.107358 3.960274 20 H 5.109253 5.348258 2.107977 3.296579 5.000938 21 H 4.251098 4.952353 5.446659 5.837154 3.460758 22 H 3.931060 4.201271 3.913104 4.215362 2.910835 23 H 2.455461 4.305827 4.466833 5.506540 3.938467 11 12 13 14 15 11 H 0.000000 12 C 2.247943 0.000000 13 H 2.747406 1.103831 0.000000 14 H 2.481792 1.096599 1.756667 0.000000 15 C 3.490662 1.539206 2.174104 2.173348 0.000000 16 C 4.991255 5.522765 6.465108 5.924806 5.182042 17 H 4.866016 5.510201 6.332189 6.077236 5.239528 18 H 5.941945 6.582226 7.543899 6.918775 6.238793 19 H 4.009663 4.335749 5.427258 4.104032 4.340537 20 H 5.601915 4.956230 5.976833 5.062450 4.041031 21 H 4.366239 2.174325 2.424818 2.575353 1.096462 22 H 3.748205 2.169889 3.066339 2.420658 1.103151 23 H 5.025147 3.491949 3.760191 4.366037 2.247686 16 17 18 19 20 16 C 0.000000 17 H 1.093708 0.000000 18 H 1.103893 1.809294 0.000000 19 H 3.231578 4.027923 3.767642 0.000000 20 H 3.231082 4.028930 3.765470 2.788664 0.000000 21 H 6.183486 6.269310 7.218466 5.180131 4.644659 22 H 4.629673 4.904056 5.615874 3.491861 3.043847 23 H 5.287479 5.088415 6.303284 5.700944 4.474382 21 22 23 21 H 0.000000 22 H 1.760764 0.000000 23 H 2.483387 2.743598 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7770965 0.6505361 0.6359519 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 594.6705717847 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.42D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000407 0.000122 0.000248 Rot= 1.000000 -0.000032 0.000014 -0.000011 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529268455 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-02 4.76D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.37D-07 1.13D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.18D-10 3.16D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.57D-13 9.24D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.04D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102174 0.000036132 0.000028378 2 6 -0.000056275 0.000029563 0.000013705 3 6 -0.000047135 0.000024554 0.000008645 4 6 0.000198948 -0.000017709 -0.000072872 5 6 0.000117078 -0.000056031 -0.000047308 6 1 -0.000003270 0.000003564 -0.000001044 7 1 -0.000008623 0.000003570 0.000001986 8 8 0.000237564 -0.000014256 -0.000061675 9 8 0.000018926 -0.000065438 -0.000040182 10 6 -0.000134600 0.000026602 0.000061399 11 1 -0.000014178 -0.000000303 0.000006725 12 6 -0.000134355 0.000009270 0.000062100 13 1 -0.000003819 -0.000003835 0.000003809 14 1 -0.000014216 -0.000001393 0.000010883 15 6 -0.000076594 0.000035410 0.000023221 16 6 0.000034530 -0.000022790 0.000011337 17 1 0.000002181 -0.000011229 -0.000033814 18 1 -0.000038099 -0.000000643 0.000014354 19 1 0.000009794 -0.000003509 -0.000003710 20 1 0.000031529 0.000014719 0.000007574 21 1 -0.000003208 0.000002409 0.000001537 22 1 -0.000012550 0.000007149 0.000006099 23 1 -0.000001451 0.000004193 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237564 RMS 0.000055180 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 = 0.000000025 at pt 6 Maximum DWI gradient std dev = 0.071290570 at pt 284 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 17.51907 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001304 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 -0.847819 0.702090 1.456674 2 6 0 -0.848077 -0.702680 1.456412 3 6 0 -1.122999 -1.361782 0.264111 4 6 0 0.706414 -0.696698 -0.889373 5 6 0 0.706380 0.696778 -0.889255 6 1 0 -0.416195 -1.245960 2.293228 7 1 0 -0.415718 1.244910 2.293676 8 8 0 1.761728 -1.143892 -0.096087 9 8 0 1.761862 1.143865 -0.096076 10 6 0 -1.122583 1.361711 0.264618 11 1 0 -0.991375 2.442020 0.221727 12 6 0 -2.117344 0.778993 -0.719380 13 1 0 -3.119582 1.141269 -0.452304 14 1 0 -1.923715 1.171995 -1.726523 15 6 0 -2.117372 -0.778408 -0.719879 16 6 0 2.551381 -0.000017 0.195133 17 1 0 2.818630 -0.000082 1.255799 18 1 0 3.459745 -0.000049 -0.432878 19 1 0 0.426583 1.337961 -1.716298 20 1 0 0.426694 -1.337759 -1.716538 21 1 0 -3.119735 -1.140817 -0.453453 22 1 0 -1.923358 -1.170784 -1.727196 23 1 0 -0.992117 -2.442115 0.220841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404770 0.000000 3 C 2.399479 1.389813 0.000000 4 C 3.142640 2.814105 2.262657 0.000000 5 C 2.814062 3.142765 2.985725 1.393477 0.000000 6 H 2.163566 1.087169 2.151814 3.419194 3.893918 7 H 1.087169 2.163574 3.378495 3.893691 3.419152 8 O 3.553653 3.068550 2.915282 1.393905 2.265158 9 O 3.068653 3.554114 3.838024 2.265163 1.393937 10 C 1.389818 2.399466 2.723494 2.985628 2.262446 11 H 2.138471 3.381437 3.806315 3.737457 2.676289 12 C 2.520481 2.922407 2.557127 3.190638 2.830024 13 H 2.999664 3.493290 3.280984 4.267012 3.876401 14 H 3.392803 3.847399 3.320211 3.333228 2.800759 15 C 2.922503 2.520533 1.515698 2.830048 3.190366 16 C 3.693101 3.693355 3.919213 2.250649 2.250655 17 H 3.738481 3.738800 4.286504 3.090064 3.090059 18 H 4.755892 4.756094 4.831320 2.876550 2.876606 19 H 3.477957 3.981841 3.689423 2.214034 1.083237 20 H 3.981789 3.477927 2.514975 1.083237 2.214038 21 H 3.493780 2.999997 2.133232 3.876427 4.266830 22 H 3.847268 3.392744 2.154613 2.800429 3.332485 23 H 3.381439 2.138462 1.089092 2.676577 3.737628 6 7 8 9 10 6 H 0.000000 7 H 2.490870 0.000000 8 O 3.234592 4.019778 0.000000 9 O 4.020443 3.234653 2.287757 0.000000 10 C 3.378489 2.151831 3.837630 2.915060 0.000000 11 H 4.268857 2.461184 4.532036 3.060477 1.089092 12 C 4.008759 3.491578 4.374149 3.945869 1.515706 13 H 4.532671 3.855130 5.401484 4.894425 2.133208 14 H 4.927222 4.294342 4.648025 4.030214 2.154634 15 C 3.491622 4.008860 3.945898 4.374096 2.557137 16 C 3.841989 3.841537 1.420145 1.420074 3.918819 17 H 3.618364 3.617762 2.062265 2.062266 4.286033 18 H 4.899679 4.899309 2.074865 2.074796 4.831005 19 H 4.843885 4.098539 3.250737 2.108498 2.514857 20 H 4.098428 4.843723 2.108497 3.250696 3.689495 21 H 3.855443 4.533225 4.894527 5.401619 3.281295 22 H 4.294299 4.927065 4.030024 4.647472 3.319954 23 H 2.461150 4.268845 3.060962 4.532559 3.806315 11 12 13 14 15 11 H 0.000000 12 C 2.217915 0.000000 13 H 2.583706 1.098660 0.000000 14 H 2.505574 1.098308 1.747764 0.000000 15 C 3.539159 1.557400 2.182012 2.203385 0.000000 16 C 4.302950 4.820808 5.820784 5.009277 4.820829 17 H 4.642123 5.373279 6.283522 5.723447 5.373380 18 H 5.119051 5.638520 6.677613 5.659403 5.638478 19 H 2.643009 2.788880 3.769835 2.356172 3.455947 20 H 4.478228 3.456457 4.507765 3.438515 2.788992 21 H 4.221671 2.182012 2.282086 2.898322 1.098661 22 H 4.209424 2.203396 2.898601 2.342779 1.098311 23 H 4.884136 3.539165 4.221359 4.209738 2.217900 16 17 18 19 20 16 C 0.000000 17 H 1.093816 0.000000 18 H 1.104320 1.806282 0.000000 19 H 3.155713 4.042970 3.554928 0.000000 20 H 3.155682 4.042959 3.554806 2.675720 0.000000 21 H 5.820966 6.283868 6.677674 4.507271 3.769792 22 H 5.008925 5.723220 5.658946 3.437461 2.356001 23 H 4.303589 4.642893 5.119581 4.478191 2.643117 21 22 23 21 H 0.000000 22 H 1.747752 0.000000 23 H 2.583565 2.505662 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9589962 1.0028671 0.9306182 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7685304320 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.018508 -0.001415 -0.017004 Rot= 0.999993 0.003240 -0.001354 0.001531 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490968717 A.U. after 15 cycles NFock= 15 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-02 3.58D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.84D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-07 9.70D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.81D-10 4.18D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.90D-13 8.54D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.23D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247462 -0.000926627 0.000526094 2 6 0.000249544 0.000926581 0.000525372 3 6 0.003712273 0.001065846 -0.002906279 4 6 -0.003689905 -0.002021934 0.002720728 5 6 -0.003677926 0.002019871 0.002727202 6 1 -0.000261634 0.000014139 0.000075199 7 1 -0.000261376 -0.000014809 0.000075082 8 8 -0.000214244 0.000106334 -0.000346666 9 8 -0.000239778 -0.000079601 -0.000345607 10 6 0.003711965 -0.001065843 -0.002910614 11 1 0.000109450 -0.000081017 -0.000088210 12 6 -0.000007980 -0.000013861 -0.000078538 13 1 0.000081708 0.000017798 0.000141376 14 1 -0.000110154 -0.000011555 -0.000012434 15 6 -0.000009322 0.000014976 -0.000079245 16 6 -0.000305408 -0.000022181 -0.000237684 17 1 -0.000023102 0.000002055 -0.000005943 18 1 -0.000020680 -0.000003016 0.000009193 19 1 0.000315693 -0.000437371 0.000083839 20 1 0.000310729 0.000435431 0.000086802 21 1 0.000081930 -0.000017488 0.000142013 22 1 -0.000110557 0.000011481 -0.000012211 23 1 0.000111312 0.000080791 -0.000089469 ------------------------------------------------------------------- Cartesian Forces: Max 0.003712273 RMS 0.001208014 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 = 0.000002428 at pt 48 Maximum DWI gradient std dev = 0.053044232 at pt 40 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.26564 # 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 -0.846968 0.698583 1.458331 2 6 0 -0.847219 -0.699173 1.458070 3 6 0 -1.108127 -1.357268 0.252923 4 6 0 0.692010 -0.702556 -0.877366 5 6 0 0.691995 0.702635 -0.877248 6 1 0 -0.427691 -1.246233 2.298728 7 1 0 -0.427219 1.245183 2.299176 8 8 0 1.761113 -1.143697 -0.097128 9 8 0 1.761225 1.143689 -0.097108 10 6 0 -1.107715 1.357198 0.253422 11 1 0 -0.985945 2.439055 0.217150 12 6 0 -2.117335 0.778864 -0.719774 13 1 0 -3.116819 1.142579 -0.444947 14 1 0 -1.929272 1.171439 -1.728088 15 6 0 -2.117366 -0.778276 -0.720269 16 6 0 2.550135 -0.000041 0.194185 17 1 0 2.817234 -0.000075 1.255165 18 1 0 3.459128 -0.000077 -0.432504 19 1 0 0.437901 1.328861 -1.725588 20 1 0 0.437949 -1.328691 -1.725777 21 1 0 -3.116976 -1.142125 -0.446078 22 1 0 -1.928932 -1.170232 -1.728758 23 1 0 -0.986650 -2.439145 0.216247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397756 0.000000 3 C 2.397444 1.397692 0.000000 4 C 3.128438 2.797052 2.224116 0.000000 5 C 2.797026 3.128572 2.959886 1.405191 0.000000 6 H 2.159715 1.087190 2.158852 3.411288 3.890836 7 H 1.087190 2.159717 3.379873 3.890602 3.411257 8 O 3.551836 3.069144 2.898394 1.395119 2.271683 9 O 3.069231 3.552281 3.822367 2.271705 1.395135 10 C 1.397701 2.397436 2.714467 2.959777 2.223921 11 H 2.142216 3.377515 3.798458 3.726020 2.651103 12 C 2.522780 2.922464 2.554937 3.179916 2.814773 13 H 2.995300 3.487780 3.281936 4.254256 3.858432 14 H 3.398270 3.849887 3.315576 3.332673 2.795487 15 C 2.922554 2.522834 1.516871 2.814784 3.179662 16 C 3.691402 3.691640 3.902357 2.257072 2.257079 17 H 3.735743 3.736057 4.272577 3.091559 3.091541 18 H 4.754561 4.754749 4.813689 2.889346 2.889399 19 H 3.490770 3.987498 3.676955 2.216012 1.084622 20 H 3.987405 3.490679 2.511259 1.084617 2.216039 21 H 3.488253 2.995627 2.137841 3.858447 4.254094 22 H 3.849760 3.398217 2.153082 2.795162 3.331960 23 H 3.377517 2.142211 1.089293 2.651345 3.726173 6 7 8 9 10 6 H 0.000000 7 H 2.491415 0.000000 8 O 3.246768 4.029618 0.000000 9 O 4.030274 3.246809 2.287386 0.000000 10 C 3.379876 2.158873 3.821981 2.898150 0.000000 11 H 4.269187 2.464212 4.525618 3.053470 1.089293 12 C 4.008399 3.491133 4.373362 3.945129 1.516876 13 H 4.523890 3.843786 5.398357 4.890430 2.137821 14 H 4.931037 4.298890 4.651755 4.034927 2.153101 15 C 3.491179 4.008495 3.945180 4.373300 2.554940 16 C 3.853510 3.853078 1.419636 1.419629 3.901983 17 H 3.629252 3.628650 2.062027 2.062035 4.272107 18 H 4.911201 4.910850 2.074512 2.074504 4.813393 19 H 4.855458 4.117544 3.242887 2.106520 2.511217 20 H 4.117375 4.855265 2.106534 3.242883 3.676997 21 H 3.844093 4.524428 4.890555 5.398479 3.282232 22 H 4.298854 4.930885 4.034768 4.651212 3.315319 23 H 2.464184 4.269172 3.053947 4.526114 3.798455 11 12 13 14 15 11 H 0.000000 12 C 2.216778 0.000000 13 H 2.580668 1.098538 0.000000 14 H 2.506126 1.098262 1.748585 0.000000 15 C 3.536961 1.557140 2.182749 2.202832 0.000000 16 C 4.295763 4.819470 5.816222 5.013240 4.819486 17 H 4.635839 5.371880 6.277660 5.727264 5.371984 18 H 5.111761 5.637927 6.674496 5.664437 5.637881 19 H 2.652188 2.800605 3.782958 2.372402 3.461226 20 H 4.471953 3.461692 4.514874 3.443021 2.800650 21 H 4.219718 2.182748 2.284704 2.899443 1.098539 22 H 4.207462 2.202844 2.899714 2.341671 1.098266 23 H 4.878200 3.536971 4.219425 4.207765 2.216769 16 17 18 19 20 16 C 0.000000 17 H 1.094084 0.000000 18 H 1.104087 1.805617 0.000000 19 H 3.148498 4.038835 3.544850 0.000000 20 H 3.148475 4.038840 3.544756 2.657552 0.000000 21 H 5.816394 6.278005 6.674550 4.514429 3.782848 22 H 5.012893 5.727054 5.663985 3.442001 2.372181 23 H 4.296343 4.636587 5.112228 4.471905 2.652178 21 22 23 21 H 0.000000 22 H 1.748574 0.000000 23 H 2.580547 2.506208 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9642125 1.0065775 0.9336913 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3503927471 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000031 -0.000001 -0.000058 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492194737 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.25D-02 3.63D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.98D-07 9.55D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.17D-10 4.47D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.19D-13 9.67D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.33D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509409 -0.001852377 0.000993148 2 6 0.000511112 0.001852396 0.000994338 3 6 0.007997572 0.002346437 -0.006114950 4 6 -0.007796431 -0.003702835 0.006123092 5 6 -0.007795786 0.003703488 0.006123337 6 1 -0.000554007 0.000008067 0.000203512 7 1 -0.000554320 -0.000007824 0.000203554 8 8 -0.000456360 0.000142276 -0.000736593 9 8 -0.000457575 -0.000142441 -0.000733685 10 6 0.007995836 -0.002345541 -0.006117712 11 1 0.000234572 -0.000162738 -0.000197901 12 6 -0.000013187 -0.000055983 -0.000180394 13 1 0.000148236 0.000055092 0.000323717 14 1 -0.000247872 -0.000026090 -0.000050719 15 6 -0.000014338 0.000056277 -0.000179334 16 6 -0.000682905 -0.000000844 -0.000500101 17 1 -0.000056310 -0.000000095 -0.000022667 18 1 -0.000037721 -0.000000047 0.000013779 19 1 0.000567674 -0.000651546 -0.000109309 20 1 0.000567426 0.000650770 -0.000110447 21 1 0.000148062 -0.000055124 0.000324031 22 1 -0.000248204 0.000026062 -0.000050680 23 1 0.000235117 0.000162621 -0.000198016 ------------------------------------------------------------------- Cartesian Forces: Max 0.007997572 RMS 0.002560086 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 = 0.000002347 at pt 46 Maximum DWI gradient std dev = 0.026014151 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 0.53119 # 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 -0.846045 0.695113 1.460050 2 6 0 -0.846293 -0.695703 1.459792 3 6 0 -1.093232 -1.352840 0.241620 4 6 0 0.677683 -0.708759 -0.865515 5 6 0 0.677669 0.708837 -0.865394 6 1 0 -0.439660 -1.246643 2.304252 7 1 0 -0.439195 1.245598 2.304702 8 8 0 1.760486 -1.143539 -0.098144 9 8 0 1.760597 1.143530 -0.098121 10 6 0 -1.092823 1.352771 0.242114 11 1 0 -0.980925 2.436134 0.212758 12 6 0 -2.117353 0.778737 -0.720096 13 1 0 -3.114011 1.143972 -0.437663 14 1 0 -1.934771 1.170849 -1.729539 15 6 0 -2.117385 -0.778149 -0.720590 16 6 0 2.548823 -0.000042 0.193256 17 1 0 2.815906 -0.000077 1.254534 18 1 0 3.458348 -0.000077 -0.432237 19 1 0 0.448825 1.319415 -1.733914 20 1 0 0.448879 -1.319242 -1.734109 21 1 0 -3.114173 -1.143519 -0.438788 22 1 0 -1.934437 -1.169642 -1.730210 23 1 0 -0.981620 -2.436221 0.211852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390817 0.000000 3 C 2.395785 1.405970 0.000000 4 C 3.114619 2.780239 2.185573 0.000000 5 C 2.780212 3.114753 2.934635 1.417596 0.000000 6 H 2.155978 1.087197 2.166307 3.403703 3.888313 7 H 1.087197 2.155980 3.381708 3.888084 3.403675 8 O 3.550016 3.069694 2.881485 1.396551 2.278698 9 O 3.069781 3.550458 3.806787 2.278721 1.396567 10 C 1.405980 2.395780 2.705611 2.934525 2.185375 11 H 2.145946 3.373666 3.790748 3.715374 2.626195 12 C 2.525125 2.922581 2.552909 3.169545 2.799668 13 H 2.991063 3.482425 3.283145 4.241770 3.840460 14 H 3.403694 3.852355 3.310991 3.332323 2.790169 15 C 2.922670 2.525181 1.518225 2.799683 3.169294 16 C 3.689598 3.689834 3.885482 2.263723 2.263729 17 H 3.733016 3.733327 4.258793 3.093353 3.093334 18 H 4.753087 4.753273 4.795928 2.902078 2.902130 19 H 3.502549 3.992217 3.663553 2.218103 1.086049 20 H 3.992131 3.502467 2.506539 1.086047 2.218134 21 H 3.482895 2.991392 2.142656 3.840480 4.241613 22 H 3.852229 3.403643 2.151581 2.789853 3.331619 23 H 3.373668 2.145943 1.089522 2.626430 3.715520 6 7 8 9 10 6 H 0.000000 7 H 2.492241 0.000000 8 O 3.259261 4.039832 0.000000 9 O 4.040477 3.259303 2.287068 0.000000 10 C 3.381713 2.166329 3.806404 2.881241 0.000000 11 H 4.269679 2.467200 4.519519 3.046870 1.089523 12 C 4.007930 3.490498 4.372597 3.944417 1.518231 13 H 4.515007 3.832171 5.395248 4.886419 2.142637 14 H 4.934683 4.303189 4.655402 4.039557 2.151602 15 C 3.490547 4.008025 3.944469 4.372536 2.552909 16 C 3.865405 3.864980 1.419146 1.419139 3.885110 17 H 3.640679 3.640088 2.061833 2.061841 4.258328 18 H 4.923085 4.922741 2.074091 2.074084 4.795634 19 H 4.866297 4.135752 3.234553 2.104163 2.506488 20 H 4.135594 4.866115 2.104178 3.234549 3.663599 21 H 3.832482 4.515543 4.886547 5.395372 3.283435 22 H 4.303158 4.934536 4.039403 4.654864 3.310731 23 H 2.467175 4.269665 3.047339 4.520006 3.790744 11 12 13 14 15 11 H 0.000000 12 C 2.215547 0.000000 13 H 2.577360 1.098405 0.000000 14 H 2.506649 1.098209 1.749364 0.000000 15 C 3.534727 1.556886 2.183543 2.202253 0.000000 16 C 4.288876 4.818081 5.811585 5.017045 4.818098 17 H 4.629940 5.370546 6.271865 5.731029 5.370650 18 H 5.104732 5.637185 6.671190 5.669197 5.637140 19 H 2.660974 2.811659 3.795372 2.388226 3.465838 20 H 4.465141 3.466307 4.521325 3.447080 2.811710 21 H 4.217722 2.183542 2.287492 2.900574 1.098405 22 H 4.205464 2.202264 2.900842 2.340490 1.098212 23 H 4.872356 3.534739 4.217434 4.205765 2.215540 16 17 18 19 20 16 C 0.000000 17 H 1.094370 0.000000 18 H 1.103846 1.804973 0.000000 19 H 3.140851 4.034223 3.534494 0.000000 20 H 3.140827 4.034229 3.534398 2.638657 0.000000 21 H 5.811760 6.272212 6.671247 4.520880 3.795270 22 H 5.016703 5.730823 5.668751 3.446063 2.388009 23 H 4.289446 4.630679 5.105189 4.465085 2.660965 21 22 23 21 H 0.000000 22 H 1.749352 0.000000 23 H 2.577246 2.506729 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9691960 1.0102491 0.9367045 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9151063078 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000004 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494342228 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.31D-02 3.86D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-04 1.97D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.29D-07 9.18D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.65D-10 4.40D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.69D-13 1.13D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.68D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000832420 -0.002803075 0.001498315 2 6 0.000834323 0.002803247 0.001500034 3 6 0.012592718 0.003672310 -0.009580083 4 6 -0.012104038 -0.005626038 0.009648515 5 6 -0.012104021 0.005625591 0.009652489 6 1 -0.000890671 -0.000009528 0.000346345 7 1 -0.000891095 0.000009882 0.000346378 8 8 -0.000738375 0.000162928 -0.001108599 9 8 -0.000738582 -0.000163982 -0.001106295 10 6 0.012590581 -0.003671446 -0.009584152 11 1 0.000342785 -0.000237710 -0.000302395 12 6 -0.000020624 -0.000098765 -0.000250630 13 1 0.000225954 0.000099330 0.000509673 14 1 -0.000388584 -0.000045796 -0.000086931 15 6 -0.000022072 0.000099041 -0.000249584 16 6 -0.001145978 -0.000000411 -0.000774753 17 1 -0.000088785 -0.000000127 -0.000038536 18 1 -0.000064024 -0.000000006 0.000014280 19 1 0.000798735 -0.000875138 -0.000277149 20 1 0.000799228 0.000875547 -0.000277445 21 1 0.000225605 -0.000099471 0.000509975 22 1 -0.000388939 0.000045818 -0.000086968 23 1 0.000343439 0.000237800 -0.000302483 ------------------------------------------------------------------- Cartesian Forces: Max 0.012592718 RMS 0.003999696 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 = 0.000001074 at pt 47 Maximum DWI gradient std dev = 0.012971619 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 0.79677 # 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 -0.845053 0.691756 1.461765 2 6 0 -0.845300 -0.692346 1.461509 3 6 0 -1.078238 -1.348463 0.230235 4 6 0 0.663408 -0.715161 -0.853802 5 6 0 0.663394 0.715239 -0.853677 6 1 0 -0.452177 -1.247219 2.309782 7 1 0 -0.451716 1.246179 2.310233 8 8 0 1.759808 -1.143421 -0.099114 9 8 0 1.759919 1.143412 -0.099089 10 6 0 -1.077831 1.348395 0.230725 11 1 0 -0.976179 2.433212 0.208487 12 6 0 -2.117349 0.778607 -0.720372 13 1 0 -3.111053 1.145498 -0.430375 14 1 0 -1.940246 1.170202 -1.730927 15 6 0 -2.117383 -0.778018 -0.720865 16 6 0 2.547410 -0.000042 0.192340 17 1 0 2.814619 -0.000079 1.253901 18 1 0 3.457382 -0.000077 -0.432080 19 1 0 0.459014 1.309772 -1.741050 20 1 0 0.459075 -1.309595 -1.741252 21 1 0 -3.111220 -1.145047 -0.431496 22 1 0 -1.939916 -1.168994 -1.731599 23 1 0 -0.976865 -2.433298 0.207580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384102 0.000000 3 C 2.394480 1.414491 0.000000 4 C 3.101084 2.763582 2.146984 0.000000 5 C 2.763554 3.101215 2.909813 1.430400 0.000000 6 H 2.152466 1.087197 2.174101 3.396451 3.886285 7 H 1.087197 2.152468 3.383945 3.886062 3.396423 8 O 3.548172 3.070114 2.864440 1.398232 2.286068 9 O 3.070202 3.548611 3.791178 2.286093 1.398250 10 C 1.414503 2.394477 2.696858 2.909704 2.146783 11 H 2.149551 3.369912 3.783115 3.705261 2.601503 12 C 2.527449 2.922741 2.551045 3.159392 2.784657 13 H 2.986775 3.477144 3.284598 4.229409 3.822401 14 H 3.409052 3.854820 3.306492 3.332110 2.784870 15 C 2.922829 2.527507 1.519810 2.784677 3.159142 16 C 3.687659 3.687893 3.868462 2.270522 2.270528 17 H 3.730287 3.730595 4.245040 3.095394 3.095373 18 H 4.751445 4.751630 4.777934 2.914701 2.914754 19 H 3.512913 3.995760 3.649017 2.220212 1.087508 20 H 3.995681 3.512843 2.500321 1.087506 2.220245 21 H 3.477613 2.987106 2.147623 3.822429 4.229257 22 H 3.854696 3.409005 2.150231 2.784563 3.331412 23 H 3.369913 2.149549 1.089796 2.601734 3.705401 6 7 8 9 10 6 H 0.000000 7 H 2.493399 0.000000 8 O 3.272069 4.050430 0.000000 9 O 4.051067 3.272113 2.286833 0.000000 10 C 3.383953 2.174125 3.790796 2.864197 0.000000 11 H 4.270316 2.470110 4.513596 3.040464 1.089797 12 C 4.007319 3.489630 4.371785 3.943638 1.519816 13 H 4.505905 3.820096 5.392047 4.882225 2.147605 14 H 4.938178 4.307257 4.658977 4.044111 2.150253 15 C 3.489682 4.007415 3.943692 4.371724 2.551043 16 C 3.877697 3.877279 1.418654 1.418647 3.868091 17 H 3.652697 3.652114 2.061676 2.061685 4.244577 18 H 4.935364 4.935026 2.073610 2.073603 4.777640 19 H 4.876240 4.152875 3.225861 2.101444 2.500257 20 H 4.152727 4.876069 2.101460 3.225854 3.649065 21 H 3.820413 4.506440 4.882356 5.392174 3.284884 22 H 4.307232 4.938036 4.043961 4.658443 3.306229 23 H 2.470087 4.270302 3.040924 4.514076 3.783110 11 12 13 14 15 11 H 0.000000 12 C 2.214219 0.000000 13 H 2.573721 1.098251 0.000000 14 H 2.507179 1.098150 1.750096 0.000000 15 C 3.532427 1.556625 2.184417 2.201628 0.000000 16 C 4.282133 4.816567 5.806741 5.020706 4.816584 17 H 4.624277 5.369210 6.265997 5.734762 5.369314 18 H 5.097811 5.636230 6.667584 5.673706 5.636186 19 H 2.668818 2.821625 3.806604 2.403338 3.469506 20 H 4.457582 3.469977 4.526775 3.450542 2.821684 21 H 4.215676 2.184416 2.290545 2.901737 1.098251 22 H 4.203405 2.201638 2.902002 2.339196 1.098153 23 H 4.866510 3.532439 4.215391 4.203703 2.214214 16 17 18 19 20 16 C 0.000000 17 H 1.094675 0.000000 18 H 1.103607 1.804350 0.000000 19 H 3.132891 4.029183 3.524105 0.000000 20 H 3.132865 4.029188 3.524004 2.619367 0.000000 21 H 5.806919 6.266345 6.667645 4.526328 3.806514 22 H 5.020367 5.734560 5.673266 3.449528 2.403128 23 H 4.282695 4.625007 5.098261 4.457520 2.668816 21 22 23 21 H 0.000000 22 H 1.750084 0.000000 23 H 2.573612 2.507259 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9740136 1.0139334 0.9396962 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.4766783713 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000029 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.497434768 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-02 4.04D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-04 1.94D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.57D-07 9.68D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.13D-10 4.30D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.30D-13 1.30D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.13D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001193139 -0.003638731 0.001962675 2 6 0.001195217 0.003638881 0.001964953 3 6 0.017253734 0.004963480 -0.013055966 4 6 -0.016361212 -0.007597680 0.013087490 5 6 -0.016361683 0.007597084 0.013093509 6 1 -0.001254209 -0.000037883 0.000484802 7 1 -0.001254691 0.000038361 0.000484855 8 8 -0.001104253 0.000139726 -0.001429569 9 8 -0.001103997 -0.000141110 -0.001427619 10 6 0.017251094 -0.004962408 -0.013061369 11 1 0.000449819 -0.000314334 -0.000406699 12 6 0.000026285 -0.000144662 -0.000298483 13 1 0.000317387 0.000151032 0.000700620 14 1 -0.000529574 -0.000067254 -0.000121006 15 6 0.000024441 0.000144912 -0.000297451 16 6 -0.001693620 -0.000000416 -0.001047099 17 1 -0.000119777 -0.000000140 -0.000055872 18 1 -0.000102175 -0.000000016 0.000007170 19 1 0.000967859 -0.001096849 -0.000378722 20 1 0.000968665 0.001097484 -0.000379235 21 1 0.000316898 -0.000151268 0.000700900 22 1 -0.000529962 0.000067330 -0.000121099 23 1 0.000450613 0.000314460 -0.000406785 ------------------------------------------------------------------- Cartesian Forces: Max 0.017253734 RMS 0.005434645 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 = 0.000001338 at pt 17 Maximum DWI gradient std dev = 0.008310645 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 1.06236 # 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 -0.844000 0.688578 1.463416 2 6 0 -0.844245 -0.689168 1.463162 3 6 0 -1.063093 -1.344118 0.218807 4 6 0 0.649166 -0.721642 -0.842208 5 6 0 0.649151 0.721719 -0.842077 6 1 0 -0.465259 -1.247986 2.315266 7 1 0 -0.464803 1.246950 2.315717 8 8 0 1.759040 -1.143357 -0.100029 9 8 0 1.759151 1.143347 -0.100002 10 6 0 -1.062688 1.344051 0.219292 11 1 0 -0.971496 2.430239 0.204230 12 6 0 -2.117275 0.778470 -0.720613 13 1 0 -3.107846 1.147179 -0.422975 14 1 0 -1.945752 1.169506 -1.732282 15 6 0 -2.117311 -0.777881 -0.721105 16 6 0 2.545865 -0.000043 0.191425 17 1 0 2.813353 -0.000080 1.253250 18 1 0 3.456208 -0.000078 -0.432055 19 1 0 0.468157 1.300067 -1.746844 20 1 0 0.468227 -1.299883 -1.747053 21 1 0 -3.108019 -1.146731 -0.424094 22 1 0 -1.945426 -1.168298 -1.732955 23 1 0 -0.972174 -2.430323 0.203323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377746 0.000000 3 C 2.393514 1.423122 0.000000 4 C 3.087745 2.747010 2.108331 0.000000 5 C 2.746980 3.087873 2.885297 1.443361 0.000000 6 H 2.149272 1.087193 2.182152 3.389487 3.884644 7 H 1.087192 2.149274 3.386535 3.884427 3.389458 8 O 3.546289 3.070334 2.847173 1.400176 2.293687 9 O 3.070422 3.546726 3.775471 2.293712 1.400194 10 C 1.423136 2.393514 2.688169 2.885188 2.108126 11 H 2.152949 3.366275 3.775497 3.695393 2.576877 12 C 2.529683 2.922917 2.549351 3.149336 2.769673 13 H 2.982245 3.471826 3.286254 4.217036 3.804168 14 H 3.414328 3.857312 3.302142 3.332008 2.779659 15 C 2.923005 2.529742 1.521656 2.769698 3.149087 16 C 3.685559 3.685791 3.851216 2.277404 2.277409 17 H 3.727553 3.727859 4.231234 3.097628 3.097605 18 H 4.749616 4.749799 4.759637 2.927177 2.927230 19 H 3.521569 3.997949 3.633212 2.222260 1.088967 20 H 3.997878 3.521510 2.492288 1.088966 2.222294 21 H 3.472296 2.982579 2.152674 3.804203 4.216888 22 H 3.857190 3.414283 2.149139 2.779360 3.331315 23 H 3.366275 2.152948 1.090113 2.577105 3.695528 6 7 8 9 10 6 H 0.000000 7 H 2.494936 0.000000 8 O 3.285133 4.061388 0.000000 9 O 4.062018 3.285180 2.286704 0.000000 10 C 3.386544 2.182177 3.775091 2.846930 0.000000 11 H 4.271075 2.472911 4.507659 3.033988 1.090114 12 C 4.006525 3.488473 4.370854 3.942712 1.521663 13 H 4.496448 3.807370 5.388639 4.877703 2.152658 14 H 4.941535 4.311091 4.662518 4.048621 2.149164 15 C 3.488528 4.006622 3.942767 4.370795 2.549347 16 C 3.890364 3.889953 1.418171 1.418163 3.850847 17 H 3.665302 3.664728 2.061558 2.061567 4.230775 18 H 4.948025 4.947692 2.073092 2.073084 4.759344 19 H 4.885138 4.168650 3.216940 2.098408 2.492211 20 H 4.168515 4.884977 2.098425 3.216929 3.633262 21 H 3.807693 4.496985 4.877837 5.388770 3.286536 22 H 4.311071 4.941398 4.048474 4.661988 3.301876 23 H 2.472891 4.271063 3.034441 4.508133 3.775493 11 12 13 14 15 11 H 0.000000 12 C 2.212801 0.000000 13 H 2.569752 1.098073 0.000000 14 H 2.507729 1.098090 1.750784 0.000000 15 C 3.530039 1.556351 2.185383 2.200961 0.000000 16 C 4.275309 4.814850 5.801557 5.024253 4.814869 17 H 4.618655 5.367809 6.259915 5.738503 5.367915 18 H 5.090762 5.634991 6.663564 5.678001 5.634949 19 H 2.675179 2.830137 3.816255 2.417482 3.471982 20 H 4.449058 3.472456 4.530959 3.453317 2.830205 21 H 4.213578 2.185382 2.293911 2.902960 1.098074 22 H 4.201273 2.200970 2.903222 2.337804 1.098093 23 H 4.860563 3.530052 4.213297 4.201570 2.212797 16 17 18 19 20 16 C 0.000000 17 H 1.094999 0.000000 18 H 1.103382 1.803750 0.000000 19 H 3.124747 4.023791 3.513900 0.000000 20 H 3.124718 4.023794 3.513794 2.599950 0.000000 21 H 5.801738 6.260267 6.663629 4.530511 3.816177 22 H 5.023918 5.738304 5.677564 3.452304 2.417278 23 H 4.275863 4.619377 5.091205 4.448991 2.675185 21 22 23 21 H 0.000000 22 H 1.750772 0.000000 23 H 2.569648 2.507807 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9787213 1.0176765 0.9426983 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.0472595247 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000065 0.000000 0.000030 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.501438650 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.36D-02 4.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.79D-07 9.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.52D-10 4.32D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.88D-13 1.43D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.76D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001565131 -0.004250202 0.002300649 2 6 0.001567279 0.004250325 0.002303428 3 6 0.021753242 0.006164868 -0.016295309 4 6 -0.020336840 -0.009381983 0.016252292 5 6 -0.020337493 0.009381286 0.016259977 6 1 -0.001625361 -0.000076889 0.000606190 7 1 -0.001625882 0.000077492 0.000606235 8 8 -0.001582140 0.000058736 -0.001670505 9 8 -0.001581601 -0.000060383 -0.001668842 10 6 0.021749872 -0.006163538 -0.016301797 11 1 0.000566133 -0.000391843 -0.000512844 12 6 0.000170527 -0.000193965 -0.000332931 13 1 0.000425472 0.000209083 0.000894649 14 1 -0.000667385 -0.000088606 -0.000152947 15 6 0.000168249 0.000194152 -0.000331866 16 6 -0.002319839 -0.000000494 -0.001311967 17 1 -0.000149243 -0.000000152 -0.000074746 18 1 -0.000151633 -0.000000022 -0.000008232 19 1 0.001043182 -0.001296447 -0.000394826 20 1 0.001044232 0.001297275 -0.000395509 21 1 0.000424846 -0.000209420 0.000894917 22 1 -0.000667808 0.000088734 -0.000153090 23 1 0.000567058 0.000391994 -0.000512925 ------------------------------------------------------------------- Cartesian Forces: Max 0.021753242 RMS 0.006779542 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 = 0.000002397 at pt 27 Maximum DWI gradient std dev = 0.005976600 at pt 24 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 1.32795 # 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 -0.842890 0.685634 1.464950 2 6 0 -0.843133 -0.686224 1.464698 3 6 0 -1.047756 -1.339789 0.207378 4 6 0 0.634943 -0.728084 -0.830713 5 6 0 0.634928 0.728162 -0.830576 6 1 0 -0.478918 -1.248960 2.320645 7 1 0 -0.478466 1.247930 2.321097 8 8 0 1.758143 -1.143357 -0.100880 9 8 0 1.758254 1.143345 -0.100853 10 6 0 -1.047354 1.339723 0.207858 11 1 0 -0.966671 2.427175 0.199889 12 6 0 -2.117083 0.778324 -0.720832 13 1 0 -3.104294 1.149032 -0.415362 14 1 0 -1.951339 1.168774 -1.733627 15 6 0 -2.117120 -0.777735 -0.721323 16 6 0 2.544162 -0.000043 0.190500 17 1 0 2.812088 -0.000081 1.252566 18 1 0 3.454806 -0.000078 -0.432179 19 1 0 0.475981 1.290420 -1.751203 20 1 0 0.476059 -1.290230 -1.751418 21 1 0 -3.104472 -1.148587 -0.416479 22 1 0 -1.951016 -1.167564 -1.734301 23 1 0 -0.967342 -2.427257 0.198981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371858 0.000000 3 C 2.392864 1.431737 0.000000 4 C 3.074517 2.730452 2.069611 0.000000 5 C 2.730420 3.074644 2.860978 1.456246 0.000000 6 H 2.146473 1.087184 2.190371 3.382758 3.883279 7 H 1.087184 2.146475 3.389423 3.883068 3.382728 8 O 3.544348 3.070283 2.829607 1.402385 2.301445 9 O 3.070372 3.544783 3.759609 2.301472 1.402404 10 C 1.431753 2.392867 2.679512 2.860870 2.069402 11 H 2.156076 3.362775 3.767845 3.685508 2.552180 12 C 2.531758 2.923078 2.547830 3.139265 2.754654 13 H 2.977290 3.466358 3.288067 4.204519 3.785672 14 H 3.419500 3.859847 3.298008 3.331994 2.774602 15 C 2.923166 2.531818 1.523788 2.754684 3.139017 16 C 3.683272 3.683503 3.833677 2.284303 2.284307 17 H 3.724806 3.725109 4.217302 3.100000 3.099975 18 H 4.747576 4.747759 4.740983 2.939464 2.939518 19 H 3.528289 3.998650 3.616050 2.224170 1.090391 20 H 3.998586 3.528242 2.482207 1.090390 2.224206 21 H 3.466828 2.977627 2.157739 3.785715 4.204375 22 H 3.859728 3.419458 2.148408 2.774311 3.331306 23 H 3.362776 2.156076 1.090469 2.552406 3.685637 6 7 8 9 10 6 H 0.000000 7 H 2.496890 0.000000 8 O 3.298390 4.072670 0.000000 9 O 4.073293 3.298438 2.286702 0.000000 10 C 3.389435 2.190397 3.759231 2.829365 0.000000 11 H 4.271941 2.475578 4.501530 3.027191 1.090471 12 C 4.005502 3.486965 4.369733 3.941555 1.523795 13 H 4.486502 3.793805 5.384908 4.872713 2.157723 14 H 4.944753 4.314673 4.666055 4.053108 2.148436 15 C 3.487022 4.005599 3.941610 4.369675 2.547824 16 C 3.903374 3.902968 1.417708 1.417700 3.833310 17 H 3.678480 3.677913 2.061479 2.061488 4.216845 18 H 4.961041 4.960713 2.072561 2.072554 4.740691 19 H 4.892876 4.182870 3.207924 2.095116 2.482116 20 H 4.182748 4.892724 2.095134 3.207909 3.616103 21 H 3.794134 4.487039 4.872849 5.385043 3.288346 22 H 4.314659 4.944620 4.052963 4.665528 3.297738 23 H 2.475560 4.271929 3.027637 4.501997 3.767840 11 12 13 14 15 11 H 0.000000 12 C 2.211308 0.000000 13 H 2.565466 1.097872 0.000000 14 H 2.508312 1.098033 1.751434 0.000000 15 C 3.527551 1.556059 2.186448 2.200260 0.000000 16 C 4.268188 4.812856 5.795904 5.027716 4.812877 17 H 4.612887 5.366278 6.253481 5.742283 5.366384 18 H 5.083357 5.633398 6.659018 5.682111 5.633357 19 H 2.679593 2.836880 3.823982 2.430430 3.473053 20 H 4.439389 3.473530 4.533649 3.455327 2.836958 21 H 4.211434 2.186448 2.297619 2.904266 1.097873 22 H 4.199069 2.200269 2.904526 2.336339 1.098036 23 H 4.854433 3.527564 4.211155 4.199365 2.211305 16 17 18 19 20 16 C 0.000000 17 H 1.095339 0.000000 18 H 1.103177 1.803178 0.000000 19 H 3.116549 4.018136 3.504084 0.000000 20 H 3.116517 4.018138 3.503971 2.580650 0.000000 21 H 5.796089 6.253836 6.659088 4.533199 3.823916 22 H 5.027385 5.742087 5.681677 3.454315 2.430234 23 H 4.268736 4.613601 5.083793 4.439316 2.679607 21 22 23 21 H 0.000000 22 H 1.751422 0.000000 23 H 2.565368 2.508390 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9833761 1.0215225 0.9457423 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.6387255414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.15D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000101 0.000000 0.000061 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.506271130 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.36D-02 4.38D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.23D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.92D-07 9.77D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.79D-10 4.07D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.34D-13 1.46D-07. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.13D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001927053 -0.004582719 0.002453545 2 6 0.001929170 0.004582855 0.002456748 3 6 0.025892284 0.007230537 -0.019097799 4 6 -0.023846604 -0.010795285 0.019001722 5 6 -0.023847139 0.010794506 0.019010659 6 1 -0.001986088 -0.000124741 0.000700047 7 1 -0.001986618 0.000125475 0.000700092 8 8 -0.002188156 -0.000084115 -0.001813983 9 8 -0.002187459 0.000082205 -0.001812572 10 6 0.025887931 -0.007228904 -0.019105027 11 1 0.000698746 -0.000468550 -0.000621538 12 6 0.000442803 -0.000244902 -0.000360453 13 1 0.000550647 0.000270812 0.001088364 14 1 -0.000798014 -0.000107836 -0.000182229 15 6 0.000440098 0.000244974 -0.000359296 16 6 -0.003011949 -0.000000601 -0.001564214 17 1 -0.000177609 -0.000000165 -0.000095082 18 1 -0.000210988 -0.000000026 -0.000031680 19 1 0.001009727 -0.001456765 -0.000325550 20 1 0.001010965 0.001457767 -0.000326362 21 1 0.000549892 -0.000271256 0.001088636 22 1 -0.000798478 0.000108012 -0.000182420 23 1 0.000699785 0.000468722 -0.000621607 ------------------------------------------------------------------- Cartesian Forces: Max 0.025892284 RMS 0.007967187 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 = 0.000003130 at pt 28 Maximum DWI gradient std dev = 0.004590412 at pt 24 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 1.59353 # 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 -0.841725 0.682961 1.466314 2 6 0 -0.841967 -0.683550 1.466065 3 6 0 -1.032201 -1.335465 0.195994 4 6 0 0.620731 -0.734385 -0.819305 5 6 0 0.620715 0.734462 -0.819163 6 1 0 -0.493163 -1.250156 2.325856 7 1 0 -0.492714 1.249131 2.326309 8 8 0 1.757078 -1.143428 -0.101660 9 8 0 1.757190 1.143416 -0.101632 10 6 0 -1.031802 1.335399 0.196470 11 1 0 -0.961520 2.423991 0.195378 12 6 0 -2.116723 0.778169 -0.721035 13 1 0 -3.100309 1.151061 -0.407446 14 1 0 -1.957043 1.168021 -1.734979 15 6 0 -2.116762 -0.777580 -0.721526 16 6 0 2.542276 -0.000043 0.189557 17 1 0 2.810802 -0.000082 1.251834 18 1 0 3.453152 -0.000078 -0.432466 19 1 0 0.482273 1.280941 -1.754097 20 1 0 0.482360 -1.280743 -1.754318 21 1 0 -3.100493 -1.150620 -0.408561 22 1 0 -1.956723 -1.166810 -1.735655 23 1 0 -0.962184 -2.424071 0.194469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366511 0.000000 3 C 2.392496 1.440229 0.000000 4 C 3.061323 2.713850 2.030840 0.000000 5 C 2.713815 3.061448 2.836771 1.468847 0.000000 6 H 2.144120 1.087174 2.198671 3.376213 3.882084 7 H 1.087174 2.144121 3.392554 3.881878 3.376181 8 O 3.542318 3.069900 2.811682 1.404854 2.309243 9 O 3.069989 3.542753 3.743546 2.309270 1.404874 10 C 1.440246 2.392502 2.670864 2.836665 2.030628 11 H 2.158892 3.359427 3.760120 3.675382 2.527305 12 C 2.533611 2.923189 2.546483 3.129078 2.739545 13 H 2.971750 3.460628 3.289988 4.191739 3.766840 14 H 3.424543 3.862433 3.294151 3.332045 2.769752 15 C 2.923276 2.533672 1.526221 2.739579 3.128831 16 C 3.680770 3.680999 3.815794 2.291156 2.291159 17 H 3.722029 3.722330 4.203179 3.102455 3.102429 18 H 4.745301 4.745482 4.721929 2.951519 2.951574 19 H 3.532931 3.997784 3.597508 2.225881 1.091745 20 H 3.997725 3.532895 2.469941 1.091744 2.225918 21 H 3.461099 2.972089 2.162749 3.766891 4.191600 22 H 3.862315 3.424504 2.148128 2.769469 3.331363 23 H 3.359427 2.158893 1.090857 2.527527 3.675507 6 7 8 9 10 6 H 0.000000 7 H 2.499287 0.000000 8 O 3.311768 4.084230 0.000000 9 O 4.084847 3.311818 2.286843 0.000000 10 C 3.392567 2.198697 3.743170 2.811441 0.000000 11 H 4.272897 2.478092 4.495051 3.019847 1.090858 12 C 4.004198 3.485042 4.368352 3.940085 1.526229 13 H 4.475935 3.779230 5.380743 4.867122 2.162733 14 H 4.947818 4.317973 4.669606 4.057580 2.148158 15 C 3.485102 4.004296 3.940142 4.368295 2.546475 16 C 3.916688 3.916288 1.417276 1.417268 3.815428 17 H 3.692206 3.691645 2.061436 2.061445 4.202726 18 H 4.974378 4.974055 2.072040 2.072032 4.721639 19 H 4.899382 4.195393 3.198943 2.091642 2.469838 20 H 4.195283 4.899239 2.091660 3.198923 3.597563 21 H 3.779565 4.476474 4.867261 5.380881 3.290263 22 H 4.317965 4.947690 4.057438 4.669082 3.293878 23 H 2.478078 4.272886 3.020286 4.495512 3.760116 11 12 13 14 15 11 H 0.000000 12 C 2.209759 0.000000 13 H 2.560891 1.097647 0.000000 14 H 2.508944 1.097982 1.752053 0.000000 15 C 3.524961 1.555749 2.187617 2.199537 0.000000 16 C 4.260582 4.810516 5.789665 5.031111 4.810538 17 H 4.606804 5.364549 6.246565 5.746117 5.364656 18 H 5.075395 5.631381 6.653841 5.686054 5.631342 19 H 2.681707 2.841615 3.829521 2.442002 3.472563 20 H 4.428449 3.473042 4.534672 3.456516 2.841702 21 H 4.209250 2.187617 2.301681 2.905677 1.097648 22 H 4.196804 2.199544 2.905934 2.334831 1.097984 23 H 4.848062 3.524975 4.208973 4.197099 2.209758 16 17 18 19 20 16 C 0.000000 17 H 1.095691 0.000000 18 H 1.103000 1.802632 0.000000 19 H 3.108428 4.012317 3.494831 0.000000 20 H 3.108392 4.012317 3.494711 2.561684 0.000000 21 H 5.789854 6.246923 6.653915 4.534221 3.829468 22 H 5.030783 5.745923 5.685624 3.455506 2.441814 23 H 4.261124 4.607511 5.075824 4.428372 2.681730 21 22 23 21 H 0.000000 22 H 1.752041 0.000000 23 H 2.560799 2.509022 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9880298 1.0255118 0.9488581 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.2619938327 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000138 0.000000 0.000091 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special 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= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.511814893 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-01 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.34D-02 4.51D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.93D-07 9.57D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.85D-10 3.54D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.51D-13 1.36D-07. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.26D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002264684 -0.004637694 0.002396675 2 6 0.002266675 0.004637925 0.002400150 3 6 0.029515967 0.008125420 -0.021329471 4 6 -0.026766180 -0.011732477 0.021245067 5 6 -0.026766321 0.011731611 0.021254797 6 1 -0.002321276 -0.000178412 0.000759609 7 1 -0.002321802 0.000179269 0.000759625 8 8 -0.002924634 -0.000282625 -0.001855014 9 8 -0.002923859 0.000280442 -0.001853825 10 6 0.029510380 -0.008123437 -0.021337025 11 1 0.000850364 -0.000541609 -0.000731763 12 6 0.000857816 -0.000294139 -0.000383786 13 1 0.000690909 0.000332412 0.001277219 14 1 -0.000917326 -0.000122988 -0.000207808 15 6 0.000854731 0.000294053 -0.000382491 16 6 -0.003752050 -0.000000731 -0.001798807 17 1 -0.000205506 -0.000000176 -0.000116611 18 1 -0.000278416 -0.000000025 -0.000062148 19 1 0.000870392 -0.001567570 -0.000185580 20 1 0.000871746 0.001568720 -0.000186468 21 1 0.000690040 -0.000332972 0.001277516 22 1 -0.000917837 0.000123203 -0.000208046 23 1 0.000851502 0.000541799 -0.000731815 ------------------------------------------------------------------- Cartesian Forces: Max 0.029515967 RMS 0.008953752 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 = 0.000003549 at pt 28 Maximum DWI gradient std dev = 0.003670592 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 1.85912 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840506 0.680576 1.467469 2 6 0 -0.840747 -0.681165 1.467221 3 6 0 -1.016417 -1.331140 0.184703 4 6 0 0.606529 -0.740456 -0.807979 5 6 0 0.606513 0.740532 -0.807833 6 1 0 -0.507997 -1.251578 2.330836 7 1 0 -0.507552 1.250558 2.331289 8 8 0 1.755809 -1.143577 -0.102364 9 8 0 1.755922 1.143563 -0.102335 10 6 0 -1.016021 1.331075 0.185175 11 1 0 -0.955883 2.420671 0.190629 12 6 0 -2.116150 0.778005 -0.721231 13 1 0 -3.095813 1.153263 -0.399157 14 1 0 -1.962887 1.167264 -1.736343 15 6 0 -2.116191 -0.777416 -0.721720 16 6 0 2.540183 -0.000044 0.188589 17 1 0 2.809469 -0.000084 1.251043 18 1 0 3.451225 -0.000078 -0.432927 19 1 0 0.486884 1.271719 -1.755553 20 1 0 0.486980 -1.271514 -1.755781 21 1 0 -3.096002 -1.152826 -0.400271 22 1 0 -1.962571 -1.166051 -1.737021 23 1 0 -0.956540 -2.420750 0.189719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361741 0.000000 3 C 2.392370 1.448509 0.000000 4 C 3.048098 2.697157 1.992054 0.000000 5 C 2.697120 3.048221 2.812624 1.480988 0.000000 6 H 2.142238 1.087164 2.206968 3.369803 3.880963 7 H 1.087163 2.142239 3.395871 3.880762 3.369770 8 O 3.540163 3.069124 2.793354 1.407567 2.316988 9 O 3.069214 3.540597 3.727252 2.317016 1.407587 10 C 1.448527 2.392378 2.662215 2.812519 1.991839 11 H 2.161380 3.356237 3.752303 3.664842 2.502173 12 C 2.535185 2.923208 2.545313 3.118690 2.724297 13 H 2.965491 3.454536 3.291966 4.178594 3.747610 14 H 3.429434 3.865063 3.290630 3.332139 2.765149 15 C 2.923296 2.535248 1.528959 2.724336 3.118445 16 C 3.678020 3.678249 3.797530 2.297907 2.297909 17 H 3.719201 3.719500 4.188818 3.104943 3.104915 18 H 4.742758 4.742939 4.702448 2.963296 2.963350 19 H 3.535433 3.995327 3.577623 2.227344 1.092998 20 H 3.995274 3.535408 2.455450 1.092997 2.227381 21 H 3.455008 2.965833 2.167641 3.747668 4.178460 22 H 3.864947 3.429397 2.148368 2.764873 3.331462 23 H 3.356237 2.161382 1.091266 2.502394 3.664962 6 7 8 9 10 6 H 0.000000 7 H 2.502137 0.000000 8 O 3.325198 4.096016 0.000000 9 O 4.096627 3.325250 2.287140 0.000000 10 C 3.395887 2.206995 3.726879 2.793115 0.000000 11 H 4.273932 2.480441 4.488093 3.011763 1.091267 12 C 4.002558 3.482638 4.366639 3.938223 1.528967 13 H 4.464630 3.763496 5.376040 4.860816 2.167625 14 H 4.950702 4.320946 4.673176 4.062029 2.148400 15 C 3.482702 4.002657 3.938281 4.366583 2.545303 16 C 3.930262 3.929867 1.416885 1.416877 3.797167 17 H 3.706450 3.705896 2.061428 2.061437 4.188369 18 H 4.987994 4.987674 2.071544 2.071536 4.702160 19 H 4.904630 4.206142 3.190119 2.088064 2.455336 20 H 4.206045 4.904496 2.088082 3.190093 3.577680 21 H 3.763837 4.465171 4.860958 5.376182 3.292238 22 H 4.320944 4.950578 4.061891 4.672655 3.290355 23 H 2.480430 4.273923 3.012195 4.488549 3.752299 11 12 13 14 15 11 H 0.000000 12 C 2.208180 0.000000 13 H 2.556065 1.097402 0.000000 14 H 2.509643 1.097937 1.752651 0.000000 15 C 3.522279 1.555420 2.188888 2.198804 0.000000 16 C 4.252333 4.807761 5.782734 5.034442 4.807783 17 H 4.600262 5.362556 6.239049 5.750005 5.362664 18 H 5.066700 5.628872 6.647936 5.689832 5.628834 19 H 2.681286 2.844181 3.832697 2.452073 3.470413 20 H 4.416174 3.470894 4.533914 3.456857 2.844277 21 H 4.207036 2.188888 2.306089 2.907208 1.097403 22 H 4.194499 2.198811 2.907462 2.333315 1.097940 23 H 4.841421 3.522294 4.206761 4.194794 2.208180 16 17 18 19 20 16 C 0.000000 17 H 1.096050 0.000000 18 H 1.102851 1.802112 0.000000 19 H 3.100500 4.006433 3.486276 0.000000 20 H 3.100460 4.006431 3.486150 2.543233 0.000000 21 H 5.782927 6.239411 6.648013 4.533463 3.832656 22 H 5.034117 5.749815 5.689406 3.455850 2.451891 23 H 4.252868 4.600962 5.067123 4.416094 2.681317 21 22 23 21 H 0.000000 22 H 1.752639 0.000000 23 H 2.555978 2.509720 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9927260 1.0296804 0.9520731 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9267984397 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000174 0.000000 0.000118 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517932992 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-02 4.63D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.31D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.84D-07 9.69D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.68D-10 2.91D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.35D-13 1.13D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.03D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002570466 -0.004457619 0.002136340 2 6 0.002572287 0.004458024 0.002139961 3 6 0.032514042 0.008824308 -0.022920607 4 6 -0.029025105 -0.012163236 0.022934801 5 6 -0.029024568 0.012162264 0.022944834 6 1 -0.002619566 -0.000234075 0.000781967 7 1 -0.002620065 0.000235058 0.000781971 8 8 -0.003780835 -0.000522930 -0.001799055 9 8 -0.003780032 0.000520455 -0.001798065 10 6 0.032506972 -0.008821919 -0.022928043 11 1 0.001019226 -0.000607398 -0.000840666 12 6 0.001414379 -0.000337730 -0.000401987 13 1 0.000842173 0.000389556 0.001455904 14 1 -0.001021324 -0.000132428 -0.000228170 15 6 0.001411000 0.000337449 -0.000400517 16 6 -0.004519853 -0.000000876 -0.002011279 17 1 -0.000233456 -0.000000186 -0.000138834 18 1 -0.000351821 -0.000000023 -0.000098142 19 1 0.000642459 -0.001625949 0.000001703 20 1 0.000643846 0.001627208 0.000000789 21 1 0.000841213 -0.000390236 0.001456250 22 1 -0.001021886 0.000132674 -0.000228454 23 1 0.001020449 0.000607610 -0.000840701 ------------------------------------------------------------------- Cartesian Forces: Max 0.032514042 RMS 0.009716532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003737 at pt 28 Maximum DWI gradient std dev = 0.003015602 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 2.12470 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839230 0.678481 1.468379 2 6 0 -0.839470 -0.679070 1.468133 3 6 0 -1.000404 -1.326816 0.173552 4 6 0 0.592344 -0.746226 -0.796739 5 6 0 0.592329 0.746302 -0.796588 6 1 0 -0.523426 -1.253224 2.335522 7 1 0 -0.522984 1.252210 2.335975 8 8 0 1.754300 -1.143806 -0.102985 9 8 0 1.754413 1.143792 -0.102956 10 6 0 -1.000012 1.326752 0.174021 11 1 0 -0.949626 2.417214 0.185591 12 6 0 -2.115319 0.777832 -0.721420 13 1 0 -3.090740 1.155624 -0.390442 14 1 0 -1.968883 1.166523 -1.737717 15 6 0 -2.115361 -0.777244 -0.721908 16 6 0 2.537859 -0.000044 0.187589 17 1 0 2.808066 -0.000085 1.250182 18 1 0 3.448997 -0.000078 -0.433575 19 1 0 0.489734 1.262824 -1.755649 20 1 0 0.489837 -1.262612 -1.755883 21 1 0 -3.090934 -1.155190 -0.391553 22 1 0 -1.968570 -1.165308 -1.738396 23 1 0 -0.950275 -2.417291 0.184682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357550 0.000000 3 C 2.392439 1.456507 0.000000 4 C 3.034790 2.680344 1.953304 0.000000 5 C 2.680305 3.034912 2.788510 1.492527 0.000000 6 H 2.140830 1.087153 2.215184 3.363488 3.879836 7 H 1.087152 2.140831 3.399320 3.879639 3.363453 8 O 3.537840 3.067904 2.774592 1.410499 2.324601 9 O 3.067994 3.538273 3.710711 2.324630 1.410518 10 C 1.456527 2.392451 2.653568 2.788407 1.953088 11 H 2.163544 3.353210 3.744393 3.653764 2.476741 12 C 2.536433 2.923096 2.544317 3.108032 2.708874 13 H 2.958408 3.447987 3.293949 4.164999 3.727934 14 H 3.434145 3.867720 3.287497 3.332257 2.760819 15 C 2.923184 2.536497 1.531995 2.708917 3.107789 16 C 3.674990 3.675217 3.778866 2.304499 2.304501 17 H 3.716292 3.716590 4.174182 3.107416 3.107386 18 H 4.739911 4.740092 4.682522 2.974742 2.974797 19 H 3.535811 3.991304 3.556482 2.228524 1.094130 20 H 3.991256 3.535796 2.438782 1.094129 2.228561 21 H 3.448459 2.958752 2.172353 3.727998 4.164872 22 H 3.867606 3.434112 2.149181 2.760550 3.331586 23 H 3.353209 2.163548 1.091684 2.476958 3.653880 6 7 8 9 10 6 H 0.000000 7 H 2.505434 0.000000 8 O 3.338612 4.107973 0.000000 9 O 4.108578 3.338664 2.287598 0.000000 10 C 3.399338 2.215211 3.710341 2.774355 0.000000 11 H 4.275039 2.482621 4.480553 3.002780 1.091686 12 C 4.000525 3.479688 4.364528 3.935892 1.532004 13 H 4.452474 3.746472 5.370700 4.853688 2.172336 14 H 4.953362 4.323533 4.676758 4.066435 2.149216 15 C 3.479755 4.000625 3.935951 4.364474 2.544306 16 C 3.944052 3.943661 1.416541 1.416533 3.778506 17 H 3.721178 3.720629 2.061452 2.061461 4.173737 18 H 5.001842 5.001526 2.071087 2.071078 4.682236 19 H 4.908633 4.215104 3.181555 2.084460 2.438659 20 H 4.215019 4.908506 2.084479 3.181524 3.556541 21 H 3.746818 4.453017 4.853834 5.370847 3.294218 22 H 4.323538 4.953243 4.066300 4.676239 3.287219 23 H 2.482613 4.275030 3.003206 4.481003 3.744389 11 12 13 14 15 11 H 0.000000 12 C 2.206599 0.000000 13 H 2.551037 1.097141 0.000000 14 H 2.510424 1.097900 1.753235 0.000000 15 C 3.519524 1.555076 2.190254 2.198079 0.000000 16 C 4.243311 4.804524 5.775016 5.037699 4.804548 17 H 4.593140 5.360232 6.230828 5.753934 5.360341 18 H 5.057129 5.625799 6.641210 5.693433 5.625763 19 H 2.678206 2.844495 3.833416 2.460568 3.466557 20 H 4.402555 3.467040 4.531316 3.456346 2.844599 21 H 4.204803 2.190255 2.310815 2.908867 1.097142 22 H 4.192188 2.198084 2.909119 2.331831 1.097902 23 H 4.834505 3.519540 4.204531 4.192482 2.206601 16 17 18 19 20 16 C 0.000000 17 H 1.096411 0.000000 18 H 1.102731 1.801619 0.000000 19 H 3.092867 4.000578 3.478511 0.000000 20 H 3.092823 4.000573 3.478379 2.525435 0.000000 21 H 5.775213 6.231194 6.641292 4.530865 3.833388 22 H 5.037377 5.753747 5.693010 3.455341 2.460395 23 H 4.243840 4.593834 5.057545 4.402472 2.678245 21 22 23 21 H 0.000000 22 H 1.753223 0.000000 23 H 2.550954 2.510501 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974995 1.0340602 0.9554127 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.6417326699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000208 0.000000 0.000142 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524480279 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 9.60D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-02 4.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.32D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.68D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.32D-10 2.83D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.97D-13 8.34D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002841361 -0.004105369 0.001701186 2 6 0.002843004 0.004106033 0.001704787 3 6 0.034811087 0.009309120 -0.023850632 4 6 -0.030590496 -0.012112390 0.024052592 5 6 -0.030588981 0.012111276 0.024062415 6 1 -0.002873144 -0.000287658 0.000767623 7 1 -0.002873608 0.000288757 0.000767612 8 8 -0.004735288 -0.000786531 -0.001658393 9 8 -0.004734472 0.000783736 -0.001657582 10 6 0.034802245 -0.009306245 -0.023857486 11 1 0.001199617 -0.000662029 -0.000943838 12 6 0.002098435 -0.000372058 -0.000411188 13 1 0.000998882 0.000437927 0.001618700 14 1 -0.001106279 -0.000134989 -0.000241600 15 6 0.002094869 0.000371551 -0.000409525 16 6 -0.005294623 -0.000001031 -0.002197906 17 1 -0.000261798 -0.000000195 -0.000161228 18 1 -0.000429144 -0.000000022 -0.000137971 19 1 0.000352558 -0.001635308 0.000209995 20 1 0.000353895 0.001636632 0.000209105 21 1 0.000997862 -0.000438730 0.001619121 22 1 -0.001106899 0.000135255 -0.000241931 23 1 0.001200917 0.000662270 -0.000943861 ------------------------------------------------------------------- Cartesian Forces: Max 0.034811087 RMS 0.010247520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003799 at pt 19 Maximum DWI gradient std dev = 0.002558769 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 2.39029 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837891 0.676664 1.469019 2 6 0 -0.838131 -0.677252 1.468774 3 6 0 -0.984174 -1.322500 0.162587 4 6 0 0.578191 -0.751640 -0.785594 5 6 0 0.578177 0.751716 -0.785438 6 1 0 -0.539462 -1.255086 2.339856 7 1 0 -0.539021 1.254078 2.340309 8 8 0 1.752515 -1.144117 -0.103519 9 8 0 1.752628 1.144102 -0.103491 10 6 0 -0.983787 1.322438 0.163053 11 1 0 -0.942638 2.413630 0.180232 12 6 0 -2.114185 0.777654 -0.721602 13 1 0 -3.085028 1.158120 -0.381258 14 1 0 -1.975032 1.165820 -1.739089 15 6 0 -2.114230 -0.777066 -0.722090 16 6 0 2.535281 -0.000045 0.186551 17 1 0 2.806568 -0.000086 1.249240 18 1 0 3.446438 -0.000078 -0.434419 19 1 0 0.490805 1.254294 -1.754500 20 1 0 0.490915 -1.254076 -1.754739 21 1 0 -3.085229 -1.157691 -0.382367 22 1 0 -1.974723 -1.164604 -1.739770 23 1 0 -0.943280 -2.413706 0.179323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353916 0.000000 3 C 2.392659 1.464171 0.000000 4 C 3.021360 2.663395 1.914657 0.000000 5 C 2.663354 3.021481 2.764428 1.503356 0.000000 6 H 2.139877 1.087143 2.223244 3.357237 3.878638 7 H 1.087142 2.139878 3.402850 3.878446 3.357201 8 O 3.535297 3.066189 2.755377 1.413612 2.332009 9 O 3.066280 3.535729 3.693915 2.332039 1.413632 10 C 1.464191 2.392673 2.644938 2.764328 1.914442 11 H 2.165408 3.350345 3.736402 3.642070 2.450990 12 C 2.537310 2.922809 2.543494 3.097051 2.693244 13 H 2.950415 3.440895 3.295881 4.150885 3.707775 14 H 3.438651 3.870380 3.284799 3.332380 2.756775 15 C 2.922897 2.537376 1.535310 2.693289 3.096811 16 C 3.671641 3.671868 3.759791 2.310880 2.310880 17 H 3.713270 3.713567 4.159245 3.109830 3.109798 18 H 4.736722 4.736902 4.662140 2.985802 2.985856 19 H 3.534143 3.985780 3.534213 2.229392 1.095126 20 H 3.985736 3.534137 2.420064 1.095126 2.229430 21 H 3.441367 2.950761 2.176825 3.707845 4.150764 22 H 3.870268 3.438620 2.150600 2.756512 3.331715 23 H 3.350344 2.165413 1.092100 2.451204 3.642182 6 7 8 9 10 6 H 0.000000 7 H 2.509164 0.000000 8 O 3.351948 4.120046 0.000000 9 O 4.120646 3.352000 2.288220 0.000000 10 C 3.402870 2.223271 3.693549 2.755143 0.000000 11 H 4.276213 2.484633 4.472351 2.992767 1.092102 12 C 3.998038 3.476122 4.361949 3.933013 1.535319 13 H 4.439362 3.728041 5.364630 4.845644 2.176808 14 H 4.955748 4.325669 4.680331 4.070762 2.150637 15 C 3.476192 3.998139 3.933074 4.361896 2.543481 16 C 3.958017 3.957630 1.416251 1.416243 3.759435 17 H 3.736360 3.735816 2.061503 2.061513 4.158805 18 H 5.015879 5.015567 2.070676 2.070666 4.661858 19 H 4.911435 4.222323 3.173331 2.080907 2.419933 20 H 4.222249 4.911316 2.080925 3.173294 3.534274 21 H 3.728393 4.439906 4.845792 5.364781 3.296146 22 H 4.325681 4.955634 4.070631 4.679816 3.284519 23 H 2.484628 4.276205 2.993186 4.472796 3.736399 11 12 13 14 15 11 H 0.000000 12 C 2.205050 0.000000 13 H 2.545862 1.096870 0.000000 14 H 2.511307 1.097869 1.753812 0.000000 15 C 3.516724 1.554720 2.191702 2.197377 0.000000 16 C 4.233413 4.800739 5.766423 5.040859 4.800765 17 H 4.585340 5.357509 6.221806 5.757876 5.357619 18 H 5.046560 5.622088 6.633574 5.696826 5.622054 19 H 2.672454 2.842541 3.831662 2.467472 3.460997 20 H 4.387624 3.461480 4.526865 3.455001 2.842654 21 H 4.202564 2.191704 2.315810 2.910658 1.096871 22 H 4.189912 2.197381 2.910907 2.330424 1.097871 23 H 4.827336 3.516740 4.202294 4.190205 2.205053 16 17 18 19 20 16 C 0.000000 17 H 1.096769 0.000000 18 H 1.102638 1.801150 0.000000 19 H 3.085601 3.994832 3.471575 0.000000 20 H 3.085553 3.994825 3.471437 2.508370 0.000000 21 H 5.766624 6.222174 6.633661 4.526416 3.831645 22 H 5.040541 5.757692 5.696407 3.453999 2.467306 23 H 4.233935 4.586027 5.046970 4.387539 2.672499 21 22 23 21 H 0.000000 22 H 1.753801 0.000000 23 H 2.545784 2.511384 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0023760 1.0386808 0.9589009 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.4144936823 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000239 0.000000 0.000162 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special 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= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.531309936 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.77D-02 8.80D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.22D-02 4.83D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.40D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.49D-07 8.98D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.89D-10 2.65D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.54D-13 6.60D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.17D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003076268 -0.003645936 0.001132488 2 6 0.003077776 0.003646933 0.001135911 3 6 0.036353025 0.009565671 -0.024129628 4 6 -0.031448511 -0.011636198 0.024594822 5 6 -0.031445691 0.011634894 0.024603916 6 1 -0.003076986 -0.000335269 0.000719548 7 1 -0.003077411 0.000336470 0.000719528 8 8 -0.005758802 -0.001053398 -0.001448356 9 8 -0.005757955 0.001050253 -0.001447710 10 6 0.036342075 -0.009562203 -0.024135426 11 1 0.001382824 -0.000701727 -0.001035786 12 6 0.002886805 -0.000394451 -0.000405752 13 1 0.001154655 0.000473584 0.001759735 14 1 -0.001168703 -0.000130020 -0.000246426 15 6 0.002883173 0.000393685 -0.000403896 16 6 -0.006056174 -0.000001197 -0.002355777 17 1 -0.000290574 -0.000000202 -0.000183204 18 1 -0.000508347 -0.000000023 -0.000180027 19 1 0.000031460 -0.001603433 0.000414607 20 1 0.000032671 0.001604776 0.000413786 21 1 0.001153613 -0.000474510 0.001760261 22 1 -0.001169392 0.000130294 -0.000246802 23 1 0.001384202 0.000702006 -0.001035810 ------------------------------------------------------------------- Cartesian Forces: Max 0.036353025 RMS 0.010546274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003824 at pt 19 Maximum DWI gradient std dev = 0.002246457 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 2.65587 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836483 0.675105 1.469368 2 6 0 -0.836722 -0.675693 1.469125 3 6 0 -0.967747 -1.318207 0.151853 4 6 0 0.564088 -0.756658 -0.774560 5 6 0 0.564075 0.756733 -0.774400 6 1 0 -0.556128 -1.257150 2.343786 7 1 0 -0.555689 1.256149 2.344239 8 8 0 1.750415 -1.144510 -0.103963 9 8 0 1.750528 1.144494 -0.103934 10 6 0 -0.967365 1.318147 0.152316 11 1 0 -0.934829 2.409940 0.174534 12 6 0 -2.112704 0.777472 -0.721773 13 1 0 -3.078623 1.160718 -0.371572 14 1 0 -1.981324 1.165179 -1.740440 15 6 0 -2.112750 -0.776884 -0.722261 16 6 0 2.532420 -0.000045 0.185471 17 1 0 2.804946 -0.000087 1.248204 18 1 0 3.443510 -0.000078 -0.435474 19 1 0 0.490136 1.246139 -1.752251 20 1 0 0.490252 -1.245913 -1.752493 21 1 0 -3.078829 -1.160294 -0.372678 22 1 0 -1.981019 -1.163962 -1.741123 23 1 0 -0.935464 -2.410015 0.173624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350798 0.000000 3 C 2.392983 1.471461 0.000000 4 C 3.007783 2.646308 1.876192 0.000000 5 C 2.646266 3.007903 2.740401 1.513391 0.000000 6 H 2.139349 1.087133 2.231083 3.351038 3.877327 7 H 1.087132 2.139350 3.406414 3.877138 3.351000 8 O 3.532479 3.063930 2.735693 1.416863 2.339148 9 O 3.064022 3.532910 3.676866 2.339179 1.416882 10 C 1.471482 2.393000 2.636354 2.740303 1.875979 11 H 2.167007 3.347645 3.728361 3.629721 2.424930 12 C 2.537779 2.922303 2.542837 3.085702 2.677377 13 H 2.941441 3.433175 3.297702 4.136191 3.687103 14 H 3.442921 3.873013 3.282577 3.332492 2.753020 15 C 2.922390 2.537845 1.538875 2.677425 3.085464 16 C 3.667932 3.668159 3.740301 2.316993 2.316991 17 H 3.710094 3.710390 4.143989 3.112141 3.112106 18 H 4.733142 4.733322 4.641294 2.996409 2.996461 19 H 3.530556 3.978851 3.510969 2.229920 1.095982 20 H 3.978810 3.530557 2.399484 1.095982 2.229957 21 H 3.433648 2.941789 2.180994 3.687177 4.136076 22 H 3.872904 3.442893 2.152642 2.752764 3.331835 23 H 3.347643 2.167013 1.092502 2.425138 3.629829 6 7 8 9 10 6 H 0.000000 7 H 2.513298 0.000000 8 O 3.365160 4.132187 0.000000 9 O 4.132782 3.365213 2.289004 0.000000 10 C 3.406436 2.231109 3.676505 2.735464 0.000000 11 H 4.277455 2.486484 4.463431 2.981617 1.092504 12 C 3.995031 3.471867 4.358829 3.929503 1.538884 13 H 4.425182 3.708090 5.357733 4.836589 2.180976 14 H 4.957798 4.327276 4.683865 4.074960 2.152682 15 C 3.471940 3.995132 3.929565 4.358777 2.542822 16 C 3.972124 3.971741 1.416018 1.416009 3.739950 17 H 3.751976 3.751438 2.061577 2.061587 4.143554 18 H 5.030072 5.029762 2.070313 2.070303 4.641017 19 H 4.913109 4.227893 3.165495 2.077466 2.399348 20 H 4.227830 4.912996 2.077485 3.165452 3.511033 21 H 3.708447 4.425728 4.836740 5.357888 3.297964 22 H 4.327295 4.957690 4.074833 4.683353 3.282296 23 H 2.486483 4.277447 2.982029 4.463868 3.728359 11 12 13 14 15 11 H 0.000000 12 C 2.203567 0.000000 13 H 2.540599 1.096594 0.000000 14 H 2.512311 1.097843 1.754390 0.000000 15 C 3.513913 1.554356 2.193215 2.196718 0.000000 16 C 4.222555 4.796333 5.756864 5.043884 4.796359 17 H 4.576780 5.354315 6.211886 5.761790 5.354426 18 H 5.034894 5.617657 6.624935 5.699964 5.617624 19 H 2.664106 2.838364 3.827482 2.472814 3.453769 20 H 4.371448 3.454251 4.520585 3.452854 2.838483 21 H 4.200327 2.193217 2.321012 2.912579 1.096595 22 H 4.187724 2.196720 2.912824 2.329141 1.097845 23 H 4.819955 3.513930 4.200060 4.188016 2.203572 16 17 18 19 20 16 C 0.000000 17 H 1.097120 0.000000 18 H 1.102569 1.800705 0.000000 19 H 3.078744 3.989255 3.465455 0.000000 20 H 3.078692 3.989245 3.465311 2.492053 0.000000 21 H 5.757068 6.212258 6.625025 4.520139 3.827475 22 H 5.043570 5.761609 5.699549 3.451857 2.472655 23 H 4.223069 4.577460 5.035296 4.371360 2.664156 21 22 23 21 H 0.000000 22 H 1.754379 0.000000 23 H 2.540524 2.512387 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0073741 1.0435716 0.9625624 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2522867989 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.15D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000268 0.000000 0.000178 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.538275681 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.67D-02 8.02D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-02 4.92D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.49D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.31D-07 9.91D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.48D-10 2.67D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.17D-13 6.11D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.81D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003273836 -0.003134973 0.000476563 2 6 0.003275296 0.003136360 0.000479649 3 6 0.037095573 0.009581008 -0.023782810 4 6 -0.031589189 -0.010802088 0.024561233 5 6 -0.031584736 0.010800545 0.024569096 6 1 -0.003227784 -0.000373500 0.000642358 7 1 -0.003228172 0.000374786 0.000642344 8 8 -0.006816732 -0.001303767 -0.001184225 9 8 -0.006815809 0.001300237 -0.001183737 10 6 0.037082168 -0.009576820 -0.023787088 11 1 0.001558178 -0.000722999 -0.001110456 12 6 0.003750052 -0.000403124 -0.000379036 13 1 0.001302597 0.000493170 0.001873067 14 1 -0.001205250 -0.000117337 -0.000241286 15 6 0.003746489 0.000402069 -0.000377002 16 6 -0.006784913 -0.000001374 -0.002482784 17 1 -0.000319516 -0.000000206 -0.000204209 18 1 -0.000587463 -0.000000030 -0.000222805 19 1 -0.000290423 -0.001539999 0.000595158 20 1 -0.000289401 0.001541320 0.000594445 21 1 0.001301580 -0.000494217 0.001873732 22 1 -0.001206024 0.000117607 -0.000241706 23 1 0.001559644 0.000723332 -0.001110500 ------------------------------------------------------------------- Cartesian Forces: Max 0.037095573 RMS 0.010614355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003873 at pt 19 Maximum DWI gradient std dev = 0.002028482 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 2.92145 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834993 0.673779 1.469411 2 6 0 -0.835231 -0.674367 1.469169 3 6 0 -0.951148 -1.313956 0.141392 4 6 0 0.550062 -0.761246 -0.763660 5 6 0 0.550051 0.761320 -0.763497 6 1 0 -0.573472 -1.259401 2.347265 7 1 0 -0.573036 1.258406 2.347718 8 8 0 1.747956 -1.144983 -0.104311 9 8 0 1.748070 1.144965 -0.104282 10 6 0 -0.950773 1.313898 0.141854 11 1 0 -0.926124 2.406176 0.168491 12 6 0 -2.110824 0.777289 -0.721927 13 1 0 -3.071466 1.163378 -0.361352 14 1 0 -1.987743 1.164627 -1.741744 15 6 0 -2.110871 -0.776701 -0.722413 16 6 0 2.529241 -0.000046 0.184339 17 1 0 2.803169 -0.000088 1.247062 18 1 0 3.440164 -0.000079 -0.436760 19 1 0 0.487812 1.238335 -1.749061 20 1 0 0.487933 -1.238102 -1.749307 21 1 0 -3.071677 -1.162961 -0.362454 22 1 0 -1.987442 -1.163408 -1.742430 23 1 0 -0.926750 -2.406249 0.167581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348146 0.000000 3 C 2.393370 1.478344 0.000000 4 C 2.994041 2.629089 1.837999 0.000000 5 C 2.629047 2.994162 2.716468 1.522565 0.000000 6 H 2.139207 1.087122 2.238636 3.344898 3.875882 7 H 1.087122 2.139207 3.409970 3.875696 3.344859 8 O 3.529323 3.061074 2.715527 1.420192 2.345952 9 O 3.061166 3.529754 3.659567 2.345984 1.420210 10 C 1.478365 2.393389 2.627855 2.716373 1.837792 11 H 2.168385 3.345111 3.720315 3.616710 2.398593 12 C 2.537798 2.921531 2.542336 3.073946 2.661248 13 H 2.931418 3.424742 3.299346 4.120861 3.665892 14 H 3.446923 3.875583 3.280870 3.332579 2.749549 15 C 2.921618 2.537866 1.542647 2.661297 3.073712 16 C 3.663812 3.664037 3.720391 2.322773 2.322770 17 H 3.706719 3.707013 4.128396 3.114299 3.114262 18 H 4.729116 4.729296 4.619974 3.006482 3.006533 19 H 3.525208 3.970626 3.486920 2.230070 1.096700 20 H 3.970588 3.525216 2.377278 1.096701 2.230104 21 H 3.425215 2.931767 2.184789 3.665970 4.120754 22 H 3.875476 3.446899 2.155308 2.749300 3.331930 23 H 3.345109 2.168391 1.092879 2.398795 3.616813 6 7 8 9 10 6 H 0.000000 7 H 2.517807 0.000000 8 O 3.378217 4.144361 0.000000 9 O 4.144951 3.378270 2.289948 0.000000 10 C 3.409994 2.238660 3.659212 2.715303 0.000000 11 H 4.278770 2.488187 4.453746 2.969237 1.092881 12 C 3.991427 3.466841 4.355084 3.925268 1.542656 13 H 4.409811 3.686495 5.349900 4.826422 2.184769 14 H 4.959442 4.328267 4.687316 4.078966 2.155350 15 C 3.466918 3.991529 3.925332 4.355033 2.542320 16 C 3.986358 3.985979 1.415841 1.415832 3.720047 17 H 3.768027 3.767494 2.061666 2.061677 4.127968 18 H 5.044399 5.044093 2.069999 2.069988 4.619703 19 H 4.913745 4.231950 3.158063 2.074190 2.377140 20 H 4.231895 4.913637 2.074209 3.158015 3.486986 21 H 3.686856 4.410358 4.826575 5.350059 3.299605 22 H 4.328294 4.959339 4.078844 4.686807 3.280588 23 H 2.488190 4.278763 2.969642 4.454177 3.720314 11 12 13 14 15 11 H 0.000000 12 C 2.202188 0.000000 13 H 2.535306 1.096318 0.000000 14 H 2.513460 1.097819 1.754976 0.000000 15 C 3.511132 1.553990 2.194770 2.196122 0.000000 16 C 4.210665 4.791218 5.746238 5.046722 4.791245 17 H 4.567390 5.350566 6.200967 5.765619 5.350678 18 H 5.022038 5.612405 6.615184 5.702780 5.612374 19 H 2.653314 2.832044 3.820970 2.476663 3.444928 20 H 4.354110 3.445409 4.512521 3.449947 2.832169 21 H 4.198100 2.194773 2.326339 2.914622 1.096319 22 H 4.185684 2.196122 2.914862 2.328035 1.097821 23 H 4.812425 3.511149 4.197835 4.185974 2.202194 16 17 18 19 20 16 C 0.000000 17 H 1.097459 0.000000 18 H 1.102518 1.800282 0.000000 19 H 3.072304 3.983882 3.460085 0.000000 20 H 3.072248 3.983871 3.459936 2.476437 0.000000 21 H 5.746446 6.201342 6.615278 4.512080 3.820973 22 H 5.046412 5.765442 5.702370 3.448955 2.476511 23 H 4.211172 4.568062 5.022432 4.354020 2.653367 21 22 23 21 H 0.000000 22 H 1.754965 0.000000 23 H 2.535235 2.513535 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0125056 1.0487648 0.9664239 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.1623657292 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000293 0.000000 0.000190 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.545231190 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.60D-02 7.37D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-02 4.99D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.16D-07 9.84D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.08D-10 2.73D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-13 6.55D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.54D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003430981 -0.002613783 -0.000219784 2 6 0.003432513 0.002615606 -0.000217191 3 6 0.036997305 0.009341539 -0.022839683 4 6 -0.030996969 -0.009675510 0.023948208 5 6 -0.030990625 0.009673691 0.023954389 6 1 -0.003322928 -0.000399385 0.000541446 7 1 -0.003323290 0.000400729 0.000541452 8 8 -0.007870492 -0.001519450 -0.000879446 9 8 -0.007869424 0.001515494 -0.000879120 10 6 0.036981179 -0.009336498 -0.022842017 11 1 0.001713897 -0.000722844 -0.001161669 12 6 0.004653430 -0.000396559 -0.000324057 13 1 0.001435303 0.000493978 0.001952664 14 1 -0.001212626 -0.000097211 -0.000225181 15 6 0.004650102 0.000395197 -0.000321881 16 6 -0.007461123 -0.000001566 -0.002577129 17 1 -0.000347932 -0.000000208 -0.000223755 18 1 -0.000664261 -0.000000044 -0.000265060 19 1 -0.000586079 -0.001454231 0.000736137 20 1 -0.000585293 0.001455490 0.000735568 21 1 0.001434363 -0.000495140 0.001953504 22 1 -0.001213501 0.000097460 -0.000225639 23 1 0.001715469 0.000723244 -0.001161756 ------------------------------------------------------------------- Cartesian Forces: Max 0.036997305 RMS 0.010452145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003975 at pt 19 Maximum DWI gradient std dev = 0.001905883 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 3.18702 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833407 0.672661 1.469132 2 6 0 -0.833645 -0.673247 1.468891 3 6 0 -0.934406 -1.309777 0.131251 4 6 0 0.536149 -0.765372 -0.752926 5 6 0 0.536142 0.765445 -0.752761 6 1 0 -0.591578 -1.261822 2.350250 7 1 0 -0.591143 1.260835 2.350704 8 8 0 1.745086 -1.145532 -0.104557 9 8 0 1.745200 1.145513 -0.104528 10 6 0 -0.934038 1.309721 0.131712 11 1 0 -0.916451 2.402379 0.162109 12 6 0 -2.108484 0.777107 -0.722051 13 1 0 -3.063490 1.166053 -0.350563 14 1 0 -1.994263 1.164193 -1.742968 15 6 0 -2.108533 -0.776521 -0.722536 16 6 0 2.525694 -0.000047 0.183146 17 1 0 2.801201 -0.000089 1.245793 18 1 0 3.436337 -0.000079 -0.438303 19 1 0 0.483945 1.230829 -1.745099 20 1 0 0.484070 -1.230590 -1.745348 21 1 0 -3.063706 -1.165642 -0.351660 22 1 0 -1.993966 -1.162973 -1.743656 23 1 0 -0.917068 -2.402449 0.161198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345908 0.000000 3 C 2.393781 1.484791 0.000000 4 C 2.980129 2.611761 1.800188 0.000000 5 C 2.611721 2.980250 2.692681 1.530817 0.000000 6 H 2.139410 1.087111 2.245838 3.338852 3.874306 7 H 1.087111 2.139410 3.413480 3.874122 3.338814 8 O 3.525755 3.057555 2.694858 1.423528 2.352349 9 O 3.057648 3.526184 3.642022 2.352382 1.423544 10 C 1.484811 2.393802 2.619498 2.692591 1.799989 11 H 2.169592 3.342755 3.712327 3.603051 2.372038 12 C 2.537324 2.920440 2.541981 3.061745 2.644830 13 H 2.920273 3.415501 3.300739 4.104839 3.644119 14 H 3.450620 3.878049 3.279713 3.332625 2.746354 15 C 2.920528 2.537392 1.546573 2.644880 3.061516 16 C 3.659215 3.659440 3.700051 2.328141 2.328136 17 H 3.703087 3.703380 4.112450 3.116247 3.116208 18 H 4.724574 4.724753 4.598162 3.015916 3.015964 19 H 3.518274 3.961223 3.462237 2.229787 1.097288 20 H 3.961186 3.518286 2.353713 1.097288 2.229820 21 H 3.415973 2.920621 2.188126 3.644199 4.104740 22 H 3.877945 3.450600 2.158587 2.746110 3.331984 23 H 3.342752 2.169599 1.093220 2.372232 3.603150 6 7 8 9 10 6 H 0.000000 7 H 2.522656 0.000000 8 O 3.391106 4.156545 0.000000 9 O 4.157129 3.391159 2.291045 0.000000 10 C 3.413506 2.245861 3.641675 2.694641 0.000000 11 H 4.280171 2.489758 4.443259 2.955535 1.093222 12 C 3.987138 3.460945 4.350614 3.920196 1.546581 13 H 4.393099 3.663103 5.341006 4.815023 2.188103 14 H 4.960596 4.328537 4.690623 4.082697 2.158630 15 C 3.461024 3.987241 3.920261 4.350563 2.541964 16 C 4.000725 4.000350 1.415718 1.415710 3.699714 17 H 3.784540 3.784013 2.061762 2.061773 4.112030 18 H 5.058865 5.058562 2.069729 2.069717 4.597898 19 H 4.913445 4.234656 3.151023 2.071114 2.353576 20 H 4.234610 4.913341 2.071133 3.150969 3.462307 21 H 3.663466 4.393646 4.815178 5.341169 3.300993 22 H 4.328572 4.960499 4.082581 4.690119 3.279432 23 H 2.489764 4.280165 2.955931 4.443682 3.712326 11 12 13 14 15 11 H 0.000000 12 C 2.200952 0.000000 13 H 2.530042 1.096046 0.000000 14 H 2.514777 1.097795 1.755575 0.000000 15 C 3.508427 1.553628 2.196338 2.195612 0.000000 16 C 4.197672 4.785286 5.734423 5.049295 4.785314 17 H 4.557099 5.346163 6.188929 5.769291 5.346275 18 H 5.007899 5.606208 6.604189 5.705181 5.606178 19 H 2.640280 2.823682 3.812246 2.479105 3.434535 20 H 4.335702 3.435014 4.502722 3.446321 2.823812 21 H 4.195883 2.196341 2.331696 2.916776 1.096048 22 H 4.183864 2.195611 2.917011 2.327167 1.097797 23 H 4.804827 3.508444 4.195621 4.184153 2.200958 16 17 18 19 20 16 C 0.000000 17 H 1.097781 0.000000 18 H 1.102483 1.799882 0.000000 19 H 3.066255 3.978727 3.455353 0.000000 20 H 3.066196 3.978713 3.455200 2.461420 0.000000 21 H 5.734633 6.189306 6.604286 4.502286 3.812256 22 H 5.048990 5.769120 5.704776 3.445336 2.478959 23 H 4.198170 4.557763 5.008285 4.335610 2.640333 21 22 23 21 H 0.000000 22 H 1.755564 0.000000 23 H 2.529974 2.514852 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0177775 1.0542998 0.9705176 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.1526725344 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000314 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.552028372 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.54D-02 7.26D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-02 5.06D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.59D-04 2.20D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.03D-07 9.59D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.68D-10 2.83D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.59D-13 6.43D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.43D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003541814 -0.002109907 -0.000911076 2 6 0.003543567 0.002112184 -0.000909144 3 6 0.036016773 0.008832703 -0.021328973 4 6 -0.029648250 -0.008314556 0.022744942 5 6 -0.029639912 0.008312458 0.022749086 6 1 -0.003359470 -0.000410332 0.000422644 7 1 -0.003359822 0.000411710 0.000422696 8 8 -0.008877179 -0.001683570 -0.000544692 9 8 -0.008875875 0.001679150 -0.000544545 10 6 0.035997841 -0.008826700 -0.021329055 11 1 0.001837656 -0.000698677 -0.001183303 12 6 0.005556400 -0.000372863 -0.000233446 13 1 0.001544712 0.000473930 0.001992174 14 1 -0.001187447 -0.000070345 -0.000197450 15 6 0.005553509 0.000371188 -0.000231176 16 6 -0.008062007 -0.000001784 -0.002637067 17 1 -0.000374903 -0.000000206 -0.000241328 18 1 -0.000736551 -0.000000066 -0.000305554 19 1 -0.000833101 -0.001353535 0.000826920 20 1 -0.000832579 0.001354697 0.000826524 21 1 0.001543912 -0.000475192 0.001993220 22 1 -0.001188440 0.000070554 -0.000197934 23 1 0.001839353 0.000699161 -0.001183462 ------------------------------------------------------------------- Cartesian Forces: Max 0.036016773 RMS 0.010057911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004140 at pt 19 Maximum DWI gradient std dev = 0.001889868 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 3.45259 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831706 0.671724 1.468514 2 6 0 -0.831943 -0.672310 1.468274 3 6 0 -0.917552 -1.305707 0.121480 4 6 0 0.522404 -0.769000 -0.742406 5 6 0 0.522401 0.769072 -0.742240 6 1 0 -0.610572 -1.264395 2.352702 7 1 0 -0.610140 1.263416 2.353156 8 8 0 1.741733 -1.146155 -0.104689 9 8 0 1.741847 1.146134 -0.104660 10 6 0 -0.917194 1.305655 0.121942 11 1 0 -0.905733 2.398601 0.155400 12 6 0 -2.105608 0.776933 -0.722127 13 1 0 -3.054612 1.168683 -0.339160 14 1 0 -2.000847 1.163913 -1.744070 15 6 0 -2.105658 -0.776347 -0.722611 16 6 0 2.521714 -0.000048 0.181876 17 1 0 2.798993 -0.000090 1.244373 18 1 0 3.431937 -0.000079 -0.440144 19 1 0 0.478666 1.223549 -1.740540 20 1 0 0.478792 -1.223303 -1.740791 21 1 0 -3.054832 -1.168280 -0.340250 22 1 0 -2.000557 -1.162692 -1.744761 23 1 0 -0.906341 -2.398668 0.154488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344034 0.000000 3 C 2.394182 1.490764 0.000000 4 C 2.966053 2.594361 1.762902 0.000000 5 C 2.594324 2.966176 2.669117 1.538072 0.000000 6 H 2.139917 1.087098 2.252619 3.332978 3.872632 7 H 1.087098 2.139917 3.416910 3.872450 3.332941 8 O 3.521682 3.053285 2.673650 1.426777 2.358248 9 O 3.053379 3.522110 3.624233 2.358283 1.426791 10 C 1.490783 2.394206 2.611362 2.669032 1.762715 11 H 2.170680 3.340595 3.704482 3.588778 2.345355 12 C 2.536297 2.918970 2.541760 3.049060 2.628098 13 H 2.907914 3.405338 3.301791 4.088063 3.621765 14 H 3.453959 3.880361 3.279150 3.332608 2.743418 15 C 2.919057 2.536366 1.550584 2.628147 3.048836 16 C 3.654059 3.654281 3.679259 2.332987 2.332978 17 H 3.699129 3.699420 4.096124 3.117912 3.117870 18 H 4.719423 4.719601 4.575821 3.024564 3.024608 19 H 3.509931 3.950755 3.437103 2.228998 1.097755 20 H 3.950719 3.509946 2.329081 1.097755 2.229028 21 H 3.405808 2.908261 2.190901 3.621846 4.087973 22 H 3.880262 3.453944 2.162454 2.743180 3.331978 23 H 3.340591 2.170687 1.093516 2.345538 3.588871 6 7 8 9 10 6 H 0.000000 7 H 2.527810 0.000000 8 O 3.403835 4.168733 0.000000 9 O 4.169311 3.403889 2.292289 0.000000 10 C 3.416937 2.252639 3.623896 2.673442 0.000000 11 H 4.281681 2.491215 4.431931 2.940406 1.093518 12 C 3.982050 3.454049 4.345288 3.914140 1.550590 13 H 4.374850 3.637717 5.330888 4.802241 2.190875 14 H 4.961157 4.327959 4.693707 4.086042 2.162497 15 C 3.454131 3.982154 3.914205 4.345238 2.541742 16 C 4.015255 4.014885 1.415646 1.415637 3.678932 17 H 3.801578 3.801057 2.061852 2.061863 4.095713 18 H 5.073496 5.073197 2.069495 2.069483 4.575568 19 H 4.912324 4.236205 3.144335 2.068266 2.328949 20 H 4.236165 4.912224 2.068284 3.144275 3.437176 21 H 3.638081 4.375397 4.802396 5.331054 3.302040 22 H 4.328002 4.961066 4.085932 4.693207 3.278870 23 H 2.491225 4.281674 2.940792 4.432345 3.704482 11 12 13 14 15 11 H 0.000000 12 C 2.199900 0.000000 13 H 2.524869 1.095782 0.000000 14 H 2.516290 1.097769 1.756193 0.000000 15 C 3.505855 1.553280 2.197883 2.195216 0.000000 16 C 4.183493 4.778392 5.721260 5.051498 4.778422 17 H 4.545831 5.340974 6.175621 5.772708 5.341087 18 H 4.992367 5.598899 6.591777 5.707034 5.598870 19 H 2.625242 2.813379 3.801437 2.480232 3.422644 20 H 4.316323 3.423120 4.491226 3.442008 2.813511 21 H 4.193678 2.197887 2.336963 2.919027 1.095783 22 H 4.182351 2.195213 2.919256 2.326605 1.097770 23 H 4.797269 3.505872 4.193418 4.182636 2.199907 16 17 18 19 20 16 C 0.000000 17 H 1.098082 0.000000 18 H 1.102459 1.799504 0.000000 19 H 3.060542 3.973779 3.451102 0.000000 20 H 3.060480 3.973763 3.450946 2.446852 0.000000 21 H 5.721472 6.175999 6.591877 4.490797 3.801453 22 H 5.051198 5.772542 5.706635 3.441032 2.480093 23 H 4.183980 4.546485 4.992742 4.316228 2.625292 21 22 23 21 H 0.000000 22 H 1.756183 0.000000 23 H 2.524804 2.516365 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0231919 1.0602282 0.9748846 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 659.2326057899 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000333 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.558515784 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.51D-02 7.19D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-02 5.12D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.89D-07 9.23D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.25D-10 2.71D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.36D-13 6.67D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003596904 -0.001640479 -0.001553663 2 6 0.003599043 0.001643218 -0.001552554 3 6 0.034112868 0.008041271 -0.019278333 4 6 -0.027514556 -0.006771991 0.020935162 5 6 -0.027504376 0.006769690 0.020937085 6 1 -0.003333160 -0.000403716 0.000292004 7 1 -0.003333529 0.000405091 0.000292122 8 8 -0.009787598 -0.001780304 -0.000187680 9 8 -0.009785960 0.001775384 -0.000187741 10 6 0.034091324 -0.008034266 -0.019276022 11 1 0.001916850 -0.000648469 -0.001169398 12 6 0.006412110 -0.000329677 -0.000098737 13 1 0.001621599 0.000431605 0.001984475 14 1 -0.001126232 -0.000037851 -0.000158022 15 6 0.006409874 0.000327700 -0.000096436 16 6 -0.008560216 -0.000002031 -0.002660391 17 1 -0.000398882 -0.000000203 -0.000256390 18 1 -0.000801312 -0.000000099 -0.000343135 19 1 -0.001013672 -0.001242544 0.000860139 20 1 -0.001013420 0.001243576 0.000859934 21 1 0.001621005 -0.000432946 0.001985754 22 1 -0.001127351 0.000038000 -0.000158517 23 1 0.001918684 0.000649041 -0.001169655 ------------------------------------------------------------------- Cartesian Forces: Max 0.034112868 RMS 0.009428932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004356 at pt 19 Maximum DWI gradient std dev = 0.001998305 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.71816 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829864 0.670947 1.467534 2 6 0 -0.830099 -0.671531 1.467294 3 6 0 -0.900624 -1.301806 0.112146 4 6 0 0.508904 -0.772079 -0.732173 5 6 0 0.508907 0.772150 -0.732006 6 1 0 -0.630652 -1.267098 2.354576 7 1 0 -0.630221 1.266128 2.355031 8 8 0 1.737797 -1.146847 -0.104690 9 8 0 1.737912 1.146825 -0.104661 10 6 0 -0.900278 1.301758 0.112610 11 1 0 -0.893878 2.394914 0.148388 12 6 0 -2.102092 0.776772 -0.722125 13 1 0 -3.044725 1.171191 -0.327085 14 1 0 -2.007439 1.163828 -1.744992 15 6 0 -2.102143 -0.776187 -0.722608 16 6 0 2.517205 -0.000049 0.180507 17 1 0 2.796484 -0.000091 1.242763 18 1 0 3.426836 -0.000080 -0.442348 19 1 0 0.472110 1.216397 -1.735570 20 1 0 0.472238 -1.216146 -1.735823 21 1 0 -3.044948 -1.170796 -0.328166 22 1 0 -2.007156 -1.162606 -1.745687 23 1 0 -0.894473 -2.394978 0.147474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342478 0.000000 3 C 2.394544 1.496211 0.000000 4 C 2.951836 2.576955 1.726342 0.000000 5 C 2.576922 2.951962 2.645877 1.544230 0.000000 6 H 2.140689 1.087082 2.258889 3.327409 3.870933 7 H 1.087082 2.140689 3.420224 3.870752 3.327375 8 O 3.516980 3.048139 2.651848 1.429813 2.363525 9 O 3.048234 3.517406 3.606199 2.363562 1.429824 10 C 1.496228 2.394569 2.603564 2.645799 1.726170 11 H 2.171706 3.338663 3.696905 3.573938 2.318677 12 C 2.534634 2.917037 2.541657 3.035843 2.611022 13 H 2.894220 3.394111 3.302395 4.070464 3.598819 14 H 3.456869 3.882455 3.279231 3.332495 2.740721 15 C 2.917124 2.534703 1.554586 2.611068 3.035625 16 C 3.648225 3.648446 3.657978 2.337154 2.337142 17 H 3.694755 3.695044 4.079383 3.119192 3.119147 18 H 4.713536 4.713712 4.552897 3.032212 3.032252 19 H 3.500362 3.939336 3.411716 2.227599 1.098112 20 H 3.939300 3.500378 2.303709 1.098113 2.227625 21 H 3.394578 2.894564 2.192981 3.598897 4.070383 22 H 3.882360 3.456858 2.166871 2.740489 3.331877 23 H 3.338657 2.171714 1.093759 2.318846 3.574026 6 7 8 9 10 6 H 0.000000 7 H 2.533226 0.000000 8 O 3.416431 4.180931 0.000000 9 O 4.181503 3.416486 2.293672 0.000000 10 C 3.420253 2.258905 3.605874 2.651652 0.000000 11 H 4.283327 2.492579 4.419710 2.923710 1.093761 12 C 3.976007 3.445977 4.338927 3.906896 1.554590 13 H 4.354803 3.610067 5.319331 4.787869 2.192951 14 H 4.960988 4.326359 4.696446 4.088843 2.166914 15 C 3.446061 3.976112 3.906962 4.338877 2.541638 16 C 4.030012 4.029647 1.415614 1.415605 3.657663 17 H 3.819253 3.818738 2.061915 2.061926 4.078983 18 H 5.088352 5.088058 2.069285 2.069272 4.552656 19 H 4.910512 4.236818 3.137939 2.065663 2.303585 20 H 4.236782 4.910416 2.065681 3.137874 3.411795 21 H 3.610430 4.355347 4.788023 5.319500 3.302638 22 H 4.326411 4.960906 4.088740 4.695953 3.278953 23 H 2.492592 4.283320 2.924083 4.420112 3.696904 11 12 13 14 15 11 H 0.000000 12 C 2.199081 0.000000 13 H 2.519865 1.095528 0.000000 14 H 2.518031 1.097738 1.756838 0.000000 15 C 3.503487 1.552959 2.199360 2.194971 0.000000 16 C 4.168017 4.770336 5.706533 5.053173 4.770365 17 H 4.533484 5.334824 6.160848 5.775730 5.334937 18 H 4.975293 5.590244 6.577710 5.708144 5.590215 19 H 2.608472 2.801224 3.788668 2.480124 3.409291 20 H 4.296077 3.409762 4.478052 3.437027 2.801357 21 H 4.191480 2.199364 2.341988 2.921351 1.095528 22 H 4.181251 2.194967 2.921574 2.326434 1.097740 23 H 4.789892 3.503504 4.191223 4.181533 2.199088 16 17 18 19 20 16 C 0.000000 17 H 1.098355 0.000000 18 H 1.102442 1.799151 0.000000 19 H 3.055079 3.969008 3.447122 0.000000 20 H 3.055013 3.968990 3.446962 2.432543 0.000000 21 H 5.706746 6.161225 6.577812 4.477631 3.788687 22 H 5.052881 5.775571 5.707752 3.436062 2.479991 23 H 4.168492 4.534126 4.975655 4.295979 2.608514 21 22 23 21 H 0.000000 22 H 1.756828 0.000000 23 H 2.519801 2.518106 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0287451 1.0666220 0.9795815 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4140465862 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000350 0.000000 0.000206 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.564538713 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.50D-02 7.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 5.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.73D-07 9.54D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.82D-10 2.60D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.16D-13 7.30D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.34D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003582491 -0.001214316 -0.002102814 2 6 0.003585189 0.001217507 -0.002102673 3 6 0.031251888 0.006960030 -0.016722329 4 6 -0.024573774 -0.005103530 0.018502777 5 6 -0.024562264 0.005101227 0.018502552 6 1 -0.003237512 -0.000376499 0.000155820 7 1 -0.003237934 0.000377830 0.000156028 8 8 -0.010542413 -0.001793947 0.000186530 9 8 -0.010540339 0.001788512 0.000186224 10 6 0.031228292 -0.006952104 -0.016717735 11 1 0.001938278 -0.000571065 -0.001113982 12 6 0.007164975 -0.000264570 0.000088831 13 1 0.001654973 0.000366323 0.001921338 14 1 -0.001025212 -0.000001549 -0.000107114 15 6 0.007163599 0.000262307 0.000091101 16 6 -0.008918608 -0.000002312 -0.002643775 17 1 -0.000417633 -0.000000200 -0.000268257 18 1 -0.000854766 -0.000000144 -0.000376389 19 1 -0.001113838 -0.001122918 0.000831483 20 1 -0.001113837 0.001123793 0.000831470 21 1 0.001654652 -0.000367710 0.001922863 22 1 -0.001026454 0.000001613 -0.000107594 23 1 0.001940247 0.000571721 -0.001114355 ------------------------------------------------------------------- Cartesian Forces: Max 0.031251888 RMS 0.008565182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004589 at pt 19 Maximum DWI gradient std dev = 0.002271804 at pt 36 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 3.98370 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827845 0.670311 1.466156 2 6 0 -0.828078 -0.670893 1.465916 3 6 0 -0.883678 -1.298160 0.103345 4 6 0 0.495777 -0.774537 -0.722351 5 6 0 0.495787 0.774607 -0.722185 6 1 0 -0.652099 -1.269900 2.355822 7 1 0 -0.651672 1.268937 2.356279 8 8 0 1.733133 -1.147604 -0.104524 9 8 0 1.733249 1.147579 -0.104495 10 6 0 -0.883346 1.298117 0.103812 11 1 0 -0.880761 2.391419 0.141116 12 6 0 -2.097784 0.776636 -0.721997 13 1 0 -3.033693 1.173469 -0.314268 14 1 0 -2.013942 1.163994 -1.745655 15 6 0 -2.097835 -0.776052 -0.722479 16 6 0 2.512027 -0.000050 0.179004 17 1 0 2.793586 -0.000093 1.240903 18 1 0 3.420842 -0.000081 -0.445015 19 1 0 0.464427 1.209264 -1.730408 20 1 0 0.464554 -1.209008 -1.730660 21 1 0 -3.033918 -1.173084 -0.315338 22 1 0 -2.013668 -1.162773 -1.746352 23 1 0 -0.881343 -2.391478 0.140199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341204 0.000000 3 C 2.394839 1.501052 0.000000 4 C 2.937537 2.559658 1.690814 0.000000 5 C 2.559632 2.937665 2.623125 1.549143 0.000000 6 H 2.141683 1.087065 2.264527 3.322372 3.869338 7 H 1.087064 2.141683 3.423380 3.869159 3.322343 8 O 3.511475 3.041930 2.629368 1.432459 2.368000 9 O 3.042027 3.511898 3.587917 2.368040 1.432467 10 C 1.501067 2.394866 2.596277 2.623055 1.690663 11 H 2.172728 3.337009 3.689774 3.558611 2.292216 12 C 2.532205 2.914525 2.541657 3.022035 2.593571 13 H 2.879036 3.381636 3.302411 4.051965 3.575292 14 H 3.459231 3.884234 3.280015 3.332228 2.738221 15 C 2.914612 2.532274 1.558447 2.593612 3.021823 16 C 3.641550 3.641768 3.636156 2.340413 2.340397 17 H 3.689843 3.690130 4.062178 3.119945 3.119896 18 H 4.706734 4.706907 4.529305 3.038537 3.038571 19 H 3.489765 3.927092 3.386328 2.225450 1.098374 20 H 3.927056 3.489781 2.277993 1.098375 2.225472 21 H 3.382098 2.879374 2.194190 3.575366 4.051893 22 H 3.884145 3.459225 2.171770 2.737995 3.331624 23 H 3.337001 2.172735 1.093941 2.292368 3.558691 6 7 8 9 10 6 H 0.000000 7 H 2.538837 0.000000 8 O 3.428934 4.193152 0.000000 9 O 4.193716 3.428992 2.295184 0.000000 10 C 3.423409 2.264538 3.587606 2.629186 0.000000 11 H 4.285144 2.493871 4.406525 2.905255 1.093942 12 C 3.968788 3.436478 4.331269 3.898168 1.558448 13 H 4.332600 3.579799 5.306034 4.771625 2.194156 14 H 4.959896 4.323500 4.698656 4.090857 2.171811 15 C 3.436564 3.968894 3.898234 4.331220 2.541636 16 C 4.045090 4.044731 1.415608 1.415599 3.635856 17 H 3.837734 3.837226 2.061921 2.061932 4.061792 18 H 5.103526 5.103237 2.069084 2.069070 4.529080 19 H 4.908173 4.236774 3.131763 2.063324 2.277883 20 H 4.236739 4.908080 2.063342 3.131693 3.386413 21 H 3.580158 4.333140 4.771777 5.306204 3.302647 22 H 4.323561 4.959822 4.090763 4.698170 3.279743 23 H 2.493888 4.285137 2.905614 4.406914 3.689774 11 12 13 14 15 11 H 0.000000 12 C 2.198553 0.000000 13 H 2.515133 1.095283 0.000000 14 H 2.520035 1.097703 1.757512 0.000000 15 C 3.501420 1.552688 2.200704 2.194928 0.000000 16 C 4.151093 4.760819 5.689945 5.054078 4.760848 17 H 4.519921 5.327455 6.144346 5.778144 5.327568 18 H 4.956472 5.579896 6.561657 5.708206 5.579867 19 H 2.590294 2.787290 3.774067 2.478830 3.394494 20 H 4.275102 3.394961 4.463193 3.431371 2.787421 21 H 4.189286 2.200710 2.346553 2.923711 1.095284 22 H 4.180705 2.194923 2.923926 2.326767 1.097704 23 H 4.782897 3.501436 4.189033 4.180982 2.198560 16 17 18 19 20 16 C 0.000000 17 H 1.098592 0.000000 18 H 1.102427 1.798824 0.000000 19 H 3.049747 3.964368 3.443130 0.000000 20 H 3.049679 3.964348 3.442968 2.418272 0.000000 21 H 5.690157 6.144721 6.561759 4.462782 3.774087 22 H 5.053794 5.777993 5.707822 3.430418 2.478703 23 H 4.151553 4.520550 4.956819 4.274999 2.590326 21 22 23 21 H 0.000000 22 H 1.757503 0.000000 23 H 2.515070 2.520109 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0344225 1.0735850 0.9846885 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 661.7125097371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000364 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.569942429 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.53D-02 7.17D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-02 5.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.60D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.55D-07 8.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.42D-10 2.53D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.98D-13 7.74D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.41D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 379 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003479510 -0.000835749 -0.002509183 2 6 0.003482939 0.000839356 -0.002510113 3 6 0.027425581 0.005598166 -0.013718685 4 6 -0.020835195 -0.003383665 0.015446848 5 6 -0.020823327 0.003381727 0.015444898 6 1 -0.003062673 -0.000324983 0.000020909 7 1 -0.003063189 0.000326225 0.000021221 8 8 -0.011064079 -0.001708386 0.000575387 9 8 -0.011061477 0.001702463 0.000574795 10 6 0.027400974 -0.005589585 -0.013712246 11 1 0.001887878 -0.000467028 -0.001011372 12 6 0.007745884 -0.000175768 0.000337396 13 1 0.001631615 0.000278556 0.001792857 14 1 -0.000880536 0.000035702 -0.000045858 15 6 0.007745518 0.000173232 0.000339594 16 6 -0.009084355 -0.000002629 -0.002581803 17 1 -0.000427677 -0.000000199 -0.000275995 18 1 -0.000891541 -0.000000200 -0.000403539 19 1 -0.001122673 -0.000992958 0.000739136 20 1 -0.001122872 0.000993667 0.000739288 21 1 0.001631624 -0.000279940 0.001794615 22 1 -0.000881881 -0.000035751 -0.000046287 23 1 0.001889952 0.000467746 -0.001011863 ------------------------------------------------------------------- Cartesian Forces: Max 0.027425581 RMS 0.007476894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004769 at pt 19 Maximum DWI gradient std dev = 0.002788078 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 4.24921 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825600 0.669802 1.464331 2 6 0 -0.825831 -0.670381 1.464090 3 6 0 -0.866809 -1.294907 0.095225 4 6 0 0.483233 -0.776266 -0.713162 5 6 0 0.483251 0.776335 -0.712997 6 1 0 -0.675304 -1.272734 2.356380 7 1 0 -0.674881 1.271781 2.356840 8 8 0 1.727518 -1.148415 -0.104131 9 8 0 1.727635 1.148386 -0.104103 10 6 0 -0.866493 1.294869 0.095697 11 1 0 -0.866231 2.388266 0.133677 12 6 0 -2.092456 0.776543 -0.721658 13 1 0 -3.021349 1.175350 -0.300652 14 1 0 -2.020169 1.164485 -1.745932 15 6 0 -2.092507 -0.775961 -0.722138 16 6 0 2.505971 -0.000052 0.177313 17 1 0 2.790185 -0.000094 1.238699 18 1 0 3.413664 -0.000083 -0.448309 19 1 0 0.455806 1.202037 -1.725346 20 1 0 0.455931 -1.201776 -1.725596 21 1 0 -3.021573 -1.174976 -0.301707 22 1 0 -2.019906 -1.163264 -1.746633 23 1 0 -0.866796 -2.388318 0.132755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340183 0.000000 3 C 2.395043 1.505159 0.000000 4 C 2.923291 2.542693 1.656831 0.000000 5 C 2.542675 2.923421 2.601140 1.552602 0.000000 6 H 2.142845 1.087046 2.269358 3.318249 3.868076 7 H 1.087046 2.142845 3.426314 3.867899 3.318228 8 O 3.504910 3.034374 2.606096 1.434453 2.371409 9 O 3.034475 3.505329 3.569392 2.371451 1.434457 10 C 1.505171 2.395070 2.589776 2.601080 1.656705 11 H 2.173800 3.335708 3.683373 3.542944 2.266336 12 C 2.528807 2.911258 2.541734 3.007568 2.575721 13 H 2.862177 3.367690 3.301656 4.032501 3.551262 14 H 3.460852 3.885540 3.281571 3.331689 2.735823 15 C 2.911345 2.528875 1.561961 2.575756 3.007364 16 C 3.633797 3.634011 3.613728 2.342418 2.342397 17 H 3.684233 3.684516 4.044463 3.119973 3.119921 18 H 4.698755 4.698924 4.504936 3.043030 3.043059 19 H 3.478407 3.914211 3.361327 2.222376 1.098556 20 H 3.914174 3.478418 2.252489 1.098557 2.222392 21 H 3.368144 2.862506 2.194298 3.551327 4.032438 22 H 3.885459 3.460852 2.177017 2.735605 3.331102 23 H 3.335699 2.173807 1.094055 2.266465 3.543015 6 7 8 9 10 6 H 0.000000 7 H 2.544515 0.000000 8 O 3.441384 4.205384 0.000000 9 O 4.205939 3.441447 2.296801 0.000000 10 C 3.426343 2.269365 3.569098 2.605932 0.000000 11 H 4.287164 2.495117 4.392288 2.884784 1.094056 12 C 3.960072 3.425190 4.321921 3.887511 1.561958 13 H 4.307767 3.546474 5.290580 4.753127 2.194261 14 H 4.957586 4.319034 4.700018 4.091687 2.177054 15 C 3.425276 3.960179 3.887575 4.321871 2.541712 16 C 4.060611 4.060261 1.415605 1.415596 3.613446 17 H 3.857258 3.856759 2.061818 2.061828 4.044092 18 H 5.119139 5.118858 2.068867 2.068853 4.504730 19 H 4.905547 4.236456 3.125734 2.061275 2.252396 20 H 4.236420 4.905457 2.061293 3.125658 3.361421 21 H 3.546824 4.308301 4.753273 5.290750 3.301883 22 H 4.319103 4.957523 4.091603 4.699542 3.281304 23 H 2.495136 4.287157 2.885124 4.392659 3.683374 11 12 13 14 15 11 H 0.000000 12 C 2.198380 0.000000 13 H 2.510845 1.095050 0.000000 14 H 2.522329 1.097662 1.758213 0.000000 15 C 3.499787 1.552505 2.201821 2.195158 0.000000 16 C 4.132518 4.749397 5.671092 5.053806 4.749426 17 H 4.504965 5.318491 6.125781 5.779600 5.318602 18 H 4.935627 5.567335 6.543152 5.706714 5.567305 19 H 2.571164 2.771656 3.757802 2.476346 3.378284 20 H 4.253635 3.378745 4.446647 3.425007 2.771783 21 H 4.187093 2.201827 2.350326 2.926033 1.095051 22 H 4.180897 2.195151 2.926237 2.327749 1.097663 23 H 4.776584 3.499802 4.186845 4.181166 2.198387 16 17 18 19 20 16 C 0.000000 17 H 1.098780 0.000000 18 H 1.102411 1.798533 0.000000 19 H 3.044389 3.959798 3.438726 0.000000 20 H 3.044317 3.959776 3.438563 2.403814 0.000000 21 H 5.671300 6.126151 6.543251 4.446246 3.757820 22 H 5.053532 5.779459 5.706340 3.424070 2.476226 23 H 4.132960 4.505578 4.935954 4.253525 2.571179 21 22 23 21 H 0.000000 22 H 1.758205 0.000000 23 H 2.510781 2.522404 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0401839 1.0812674 0.9903217 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.1479529886 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000377 0.000000 0.000198 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.574581881 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.57D-02 7.23D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.57D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.36D-07 8.00D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.07D-10 2.38D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.81D-13 7.70D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.37D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003262931 -0.000507157 -0.002713411 2 6 0.003267237 0.000511107 -0.002715422 3 6 0.022695018 0.004001490 -0.010381729 4 6 -0.016390510 -0.001730362 0.011813676 5 6 -0.016379755 0.001729338 0.011810841 6 1 -0.002794074 -0.000245099 -0.000104978 7 1 -0.002794729 0.000246201 -0.000104564 8 8 -0.011244180 -0.001507657 0.000978112 9 8 -0.011240982 0.001501358 0.000977208 10 6 0.022671041 -0.003992770 -0.010374263 11 1 0.001750797 -0.000340309 -0.000857271 12 6 0.008061941 -0.000063641 0.000649506 13 1 0.001535538 0.000171490 0.001587888 14 1 -0.000689325 0.000069163 0.000022888 15 6 0.008062644 0.000060838 0.000651641 16 6 -0.008979042 -0.000002971 -0.002465601 17 1 -0.000423310 -0.000000205 -0.000278234 18 1 -0.000903767 -0.000000262 -0.000422072 19 1 -0.001032628 -0.000847242 0.000585497 20 1 -0.001032935 0.000847801 0.000585747 21 1 0.001535907 -0.000172799 0.001589827 22 1 -0.000690722 -0.000069356 0.000022562 23 1 0.001752903 0.000341044 -0.000857849 ------------------------------------------------------------------- Cartesian Forces: Max 0.022695018 RMS 0.006199168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004756 at pt 28 Maximum DWI gradient std dev = 0.003700015 at pt 36 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 4.51465 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823069 0.669412 1.461997 2 6 0 -0.823296 -0.669988 1.461754 3 6 0 -0.850207 -1.292270 0.088027 4 6 0 0.471633 -0.777133 -0.705025 5 6 0 0.471659 0.777201 -0.704863 6 1 0 -0.700726 -1.275464 2.356184 7 1 0 -0.700310 1.274521 2.356650 8 8 0 1.720622 -1.149250 -0.103390 9 8 0 1.720741 1.149218 -0.103362 10 6 0 -0.849910 1.292239 0.088506 11 1 0 -0.850151 2.385689 0.126283 12 6 0 -2.085771 0.776527 -0.720956 13 1 0 -3.007545 1.176566 -0.286272 14 1 0 -2.025731 1.165384 -1.745626 15 6 0 -2.085821 -0.775948 -0.721434 16 6 0 2.498736 -0.000055 0.175349 17 1 0 2.786142 -0.000096 1.235999 18 1 0 3.404860 -0.000086 -0.452508 19 1 0 0.446563 1.194655 -1.720838 20 1 0 0.446685 -1.194389 -1.721086 21 1 0 -3.007764 -1.176205 -0.287308 22 1 0 -2.025481 -1.164166 -1.746330 23 1 0 -0.850696 -2.385735 0.125355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339400 0.000000 3 C 2.395146 1.508338 0.000000 4 C 2.909421 2.526510 1.625288 0.000000 5 C 2.526503 2.909552 2.580449 1.554335 0.000000 6 H 2.144081 1.087028 2.273139 3.315684 3.867549 7 H 1.087028 2.144080 3.428925 3.867375 3.315675 8 O 3.496903 3.025043 2.581909 1.435412 2.373372 9 O 3.025150 3.497316 3.550672 2.373415 1.435412 10 C 1.508347 2.395173 2.584509 2.580401 1.625190 11 H 2.174965 3.334871 3.678157 3.527270 2.241700 12 C 2.524118 2.906969 2.541848 2.992395 2.557480 13 H 2.843517 3.352060 3.299903 4.012104 3.526978 14 H 3.461391 3.886094 3.283931 3.330623 2.733282 15 C 2.907057 2.524185 1.564787 2.557507 2.992198 16 C 3.624642 3.624850 3.590663 2.342660 2.342636 17 H 3.677732 3.678010 4.026237 3.119024 3.118969 18 H 4.689236 4.689400 4.479678 3.044895 3.044918 19 H 3.466739 3.901067 3.337424 2.218209 1.098682 20 H 3.901031 3.466744 2.228094 1.098683 2.218220 21 H 3.352501 2.843831 2.193035 3.527032 4.012049 22 H 3.886022 3.461396 2.182326 2.733074 3.330055 23 H 3.334860 2.174971 1.094102 2.241804 3.527329 6 7 8 9 10 6 H 0.000000 7 H 2.549985 0.000000 8 O 3.453746 4.217508 0.000000 9 O 4.218051 3.453817 2.298468 0.000000 10 C 3.428953 2.273142 3.550398 2.581767 0.000000 11 H 4.289386 2.496334 4.376919 2.862008 1.094102 12 C 3.949406 3.411621 4.310293 3.874255 1.564780 13 H 4.279771 3.509696 5.272422 4.731902 2.192995 14 H 4.953607 4.312461 4.699960 4.090642 2.182358 15 C 3.411706 3.949514 3.874318 4.310243 2.541825 16 C 4.076673 4.076335 1.415559 1.415550 3.590403 17 H 3.878095 3.877609 2.061516 2.061526 4.025884 18 H 5.135288 5.135018 2.068603 2.068588 4.479494 19 H 4.903047 4.236461 3.119816 2.059568 2.228024 20 H 4.236420 4.902962 2.059586 3.119734 3.337529 21 H 3.510032 4.280293 4.732038 5.272589 3.300119 22 H 4.312538 4.953556 4.090570 4.699497 3.283674 23 H 2.496355 4.289378 2.862323 4.377270 3.678158 11 12 13 14 15 11 H 0.000000 12 C 2.198629 0.000000 13 H 2.507295 1.094829 0.000000 14 H 2.524911 1.097617 1.758919 0.000000 15 C 3.498778 1.552475 2.202556 2.195757 0.000000 16 C 4.112083 4.735414 5.649483 5.051653 4.735440 17 H 4.488437 5.307386 6.104806 5.779494 5.307495 18 H 4.912437 5.551776 6.521586 5.702788 5.551744 19 H 2.551839 2.754507 3.740210 2.472592 3.360811 20 H 4.232199 3.361265 4.428524 3.417890 2.754629 21 H 4.184906 2.202563 2.352771 2.928159 1.094829 22 H 4.182051 2.195750 2.928352 2.329550 1.097618 23 H 4.771424 3.498793 4.184665 4.182310 2.198636 16 17 18 19 20 16 C 0.000000 17 H 1.098899 0.000000 18 H 1.102391 1.798296 0.000000 19 H 3.038794 3.955242 3.433305 0.000000 20 H 3.038719 3.955217 3.433140 2.389044 0.000000 21 H 5.649684 6.105165 6.521679 4.428133 3.740223 22 H 5.051391 5.779365 5.702426 3.416971 2.472480 23 H 4.112501 4.489030 4.912739 4.232080 2.551832 21 22 23 21 H 0.000000 22 H 1.758912 0.000000 23 H 2.507229 2.524986 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0459208 1.0898766 0.9966426 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 664.7425124430 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000383 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.578343025 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.65D-02 7.33D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-02 5.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.53D-04 1.93D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.17D-07 8.03D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.77D-10 2.24D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.65D-13 7.29D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.24D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002905024 -0.000232743 -0.002643407 2 6 0.002910273 0.000236897 -0.002646337 3 6 0.017281701 0.002291673 -0.006942861 4 6 -0.011513301 -0.000339357 0.007767511 5 6 -0.011505430 0.000339887 0.007765015 6 1 -0.002412164 -0.000134772 -0.000212540 7 1 -0.002412991 0.000135680 -0.000212058 8 8 -0.010926064 -0.001181167 0.001393090 9 8 -0.010922251 0.001174752 0.001391891 10 6 0.017260545 -0.002283596 -0.006935513 11 1 0.001514088 -0.000201586 -0.000652775 12 6 0.007979800 0.000065185 0.001008307 13 1 0.001349704 0.000054858 0.001297562 14 1 -0.000453595 0.000090934 0.000092269 15 6 0.007981469 -0.000068252 0.001010467 16 6 -0.008486290 -0.000003299 -0.002281501 17 1 -0.000394959 -0.000000222 -0.000273047 18 1 -0.000879852 -0.000000323 -0.000428367 19 1 -0.000843485 -0.000676527 0.000381873 20 1 -0.000843769 0.000676996 0.000382110 21 1 0.001350406 -0.000055993 0.001299566 22 1 -0.000454953 -0.000091298 0.000092114 23 1 0.001516095 0.000202269 -0.000653368 ------------------------------------------------------------------- Cartesian Forces: Max 0.017281701 RMS 0.004816513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004323 at pt 28 Maximum DWI gradient std dev = 0.005284121 at pt 36 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 4.77991 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820191 0.669138 1.459121 2 6 0 -0.820411 -0.669710 1.458875 3 6 0 -0.834271 -1.290599 0.082124 4 6 0 0.461578 -0.777039 -0.698742 5 6 0 0.461610 0.777109 -0.698582 6 1 0 -0.728587 -1.277792 2.355201 7 1 0 -0.728183 1.276858 2.355675 8 8 0 1.712005 -1.150039 -0.102058 9 8 0 1.712128 1.150002 -0.102031 10 6 0 -0.833995 1.290576 0.082610 11 1 0 -0.832607 2.384047 0.119414 12 6 0 -2.077289 0.776644 -0.719628 13 1 0 -2.992346 1.176717 -0.271523 14 1 0 -2.029801 1.166737 -1.744436 15 6 0 -2.077337 -0.776069 -0.720103 16 6 0 2.489960 -0.000058 0.172990 17 1 0 2.781392 -0.000100 1.232560 18 1 0 3.393828 -0.000091 -0.458076 19 1 0 0.437358 1.187292 -1.717646 20 1 0 0.437477 -1.187019 -1.717893 21 1 0 -2.992556 -1.176369 -0.272532 22 1 0 -2.029568 -1.165525 -1.745142 23 1 0 -0.833128 -2.384085 0.118479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338848 0.000000 3 C 2.395180 1.510344 0.000000 4 C 2.896676 2.512036 1.597723 0.000000 5 C 2.512042 2.896806 2.562075 1.554149 0.000000 6 H 2.145201 1.087013 2.275569 3.315693 3.868434 7 H 1.087013 2.145200 3.431053 3.868267 3.315696 8 O 3.486933 3.013364 2.556795 1.434827 2.373443 9 O 3.013481 3.487339 3.531939 2.373485 1.434823 10 C 1.510351 2.395206 2.581175 2.562041 1.597655 11 H 2.176208 3.334627 3.674836 3.512373 2.219542 12 C 2.517697 2.901302 2.541927 2.976611 2.538987 13 H 2.823299 3.334796 3.296969 3.991149 3.503124 14 H 3.460280 3.885403 3.286961 3.328470 2.729973 15 C 2.901389 2.517761 1.566373 2.539005 2.976420 16 C 3.613731 3.613930 3.567108 2.340502 2.340476 17 H 3.670233 3.670502 4.007732 3.116906 3.116850 18 H 4.677763 4.677917 4.453543 3.042969 3.042989 19 H 3.455685 3.888537 3.316045 2.212996 1.098785 20 H 3.888504 3.455683 2.206384 1.098787 2.213002 21 H 3.335219 2.823594 2.190211 3.503164 3.991098 22 H 3.885342 3.460291 2.187071 2.729777 3.327925 23 H 3.334616 2.176214 1.094091 2.219619 3.512419 6 7 8 9 10 6 H 0.000000 7 H 2.554650 0.000000 8 O 3.465680 4.229042 0.000000 9 O 4.229571 3.465765 2.300042 0.000000 10 C 3.431078 2.275568 3.531688 2.556677 0.000000 11 H 4.291694 2.497526 4.360490 2.836826 1.094091 12 C 3.936277 3.395259 4.295609 3.857526 1.566362 13 H 4.248399 3.469672 5.251041 4.707602 2.190172 14 H 4.947312 4.303166 4.697443 4.086540 2.187095 15 C 3.395342 3.936386 3.857583 4.295557 2.541903 16 C 4.093128 4.092807 1.415387 1.415379 3.566872 17 H 3.900356 3.899888 2.060863 2.060872 4.007400 18 H 5.151831 5.151579 2.068250 2.068235 4.453386 19 H 4.901444 4.237741 3.114156 2.058311 2.206338 20 H 4.237693 4.901368 2.058328 3.114067 3.316162 21 H 3.469989 4.248903 4.707722 5.251202 3.297170 22 H 4.303251 4.947275 4.086482 4.696996 3.286716 23 H 2.497547 4.291686 2.837112 4.360817 3.674837 11 12 13 14 15 11 H 0.000000 12 C 2.199311 0.000000 13 H 2.504985 1.094616 0.000000 14 H 2.527658 1.097570 1.759564 0.000000 15 C 3.498639 1.552713 2.202689 2.196818 0.000000 16 C 4.089777 4.718028 5.624772 5.046402 4.718051 17 H 4.470374 5.293501 6.081383 5.776815 5.293607 18 H 4.886754 5.532165 6.496375 5.694907 5.532128 19 H 2.533737 2.736443 3.722130 2.467390 3.342688 20 H 4.212045 3.343135 4.409413 3.410034 2.736558 21 H 4.182770 2.202696 2.353086 2.929768 1.094617 22 H 4.184345 2.196811 2.929947 2.332262 1.097571 23 H 4.768133 3.498653 4.182540 4.184593 2.199317 16 17 18 19 20 16 C 0.000000 17 H 1.098918 0.000000 18 H 1.102371 1.798146 0.000000 19 H 3.032735 3.950711 3.425947 0.000000 20 H 3.032656 3.950682 3.425778 2.374311 0.000000 21 H 5.624960 6.081726 6.496457 4.409031 3.722137 22 H 5.046154 5.776700 5.694559 3.409138 2.467288 23 H 4.090167 4.470942 4.887024 4.211914 2.533705 21 22 23 21 H 0.000000 22 H 1.759558 0.000000 23 H 2.504915 2.527734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0513547 1.0996357 1.0038322 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 666.5053503949 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000373 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.581180501 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.73D-02 7.44D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-02 5.11D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.49D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.97D-07 7.83D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.54D-10 2.31D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.48D-13 6.68D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.05D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002395499 -0.000024412 -0.002233586 2 6 0.002401565 0.000028520 -0.002236984 3 6 0.011712006 0.000724648 -0.003828567 4 6 -0.006805566 0.000505902 0.003725614 5 6 -0.006801841 -0.000503420 0.003724721 6 1 -0.001899609 -0.000002750 -0.000289454 7 1 -0.001900599 0.000003420 -0.000288992 8 8 -0.009902554 -0.000743262 0.001807516 9 8 -0.009898195 0.000737228 0.001806140 10 6 0.011695808 -0.000718105 -0.003822494 11 1 0.001177836 -0.000073119 -0.000415262 12 6 0.007316157 0.000186735 0.001342251 13 1 0.001065553 -0.000047498 0.000928822 14 1 -0.000191902 0.000089329 0.000146754 15 6 0.007318407 -0.000190035 0.001344614 16 6 -0.007452633 -0.000003510 -0.002013899 17 1 -0.000327777 -0.000000252 -0.000258511 18 1 -0.000804717 -0.000000365 -0.000417868 19 1 -0.000575121 -0.000471362 0.000158662 20 1 -0.000575237 0.000471846 0.000158751 21 1 0.001066457 0.000046651 0.000930693 22 1 -0.000193088 -0.000089862 0.000146836 23 1 0.001179552 0.000073673 -0.000415756 ------------------------------------------------------------------- Cartesian Forces: Max 0.011712006 RMS 0.003483827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003253 at pt 28 Maximum DWI gradient std dev = 0.007934546 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26490 NET REACTION COORDINATE UP TO THIS POINT = 5.04482 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816940 0.668972 1.455835 2 6 0 -0.817151 -0.669537 1.455584 3 6 0 -0.819717 -1.290304 0.077917 4 6 0 0.453830 -0.776173 -0.695612 5 6 0 0.453865 0.776248 -0.695451 6 1 0 -0.757835 -1.279210 2.353527 7 1 0 -0.757449 1.278287 2.354010 8 8 0 1.701326 -1.150625 -0.099666 9 8 0 1.701455 1.150581 -0.099641 10 6 0 -0.819463 1.290290 0.078411 11 1 0 -0.814417 2.383751 0.113952 12 6 0 -2.066735 0.776964 -0.717317 13 1 0 -2.976505 1.175440 -0.257672 14 1 0 -2.030889 1.168338 -1.742062 15 6 0 -2.066779 -0.776394 -0.717789 16 6 0 2.479488 -0.000064 0.170080 17 1 0 2.776358 -0.000105 1.228026 18 1 0 3.380020 -0.000098 -0.465744 19 1 0 0.429495 1.180814 -1.716890 20 1 0 0.429615 -1.180531 -1.717138 21 1 0 -2.976701 -1.175105 -0.258648 22 1 0 -2.030675 -1.167138 -1.742766 23 1 0 -0.814910 -2.383780 0.113010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338509 0.000000 3 C 2.395292 1.511066 0.000000 4 C 2.886524 2.500881 1.576261 0.000000 5 C 2.500897 2.886647 2.547695 1.552422 0.000000 6 H 2.145870 1.086979 2.276478 3.319401 3.871614 7 H 1.086979 2.145869 3.432511 3.871459 3.319419 8 O 3.474504 2.998829 2.531147 1.432345 2.371489 9 O 2.998961 3.474900 3.513652 2.371525 1.432339 10 C 1.511071 2.395314 2.580593 2.547676 1.576219 11 H 2.177412 3.335049 3.674235 3.499852 2.201758 12 C 2.509231 2.894015 2.541859 2.960735 2.520695 13 H 2.802915 3.316925 3.293060 3.970866 3.481155 14 H 3.456816 3.882767 3.290012 3.324156 2.724542 15 C 2.894101 2.509290 1.566019 2.520706 2.960547 16 C 3.601002 3.601187 3.543723 2.335607 2.335584 17 H 3.662152 3.662408 3.989877 3.113969 3.113915 18 H 4.664182 4.664322 4.426962 3.036071 3.036093 19 H 3.446994 3.878468 3.299741 2.207578 1.098910 20 H 3.878443 3.446984 2.189772 1.098912 2.207582 21 H 3.317324 2.803185 2.186121 3.481181 3.970814 22 H 3.882718 3.456831 2.190086 2.724362 3.323636 23 H 3.335038 2.177416 1.094050 2.201810 3.499883 6 7 8 9 10 6 H 0.000000 7 H 2.557498 0.000000 8 O 3.475941 4.238598 0.000000 9 O 4.239107 3.476050 2.301205 0.000000 10 C 3.432533 2.276475 3.513424 2.531057 0.000000 11 H 4.293738 2.498631 4.343548 2.809972 1.094050 12 C 3.920607 3.376182 4.277309 3.836713 1.566006 13 H 4.214992 3.428654 5.226628 4.680694 2.186086 14 H 4.938118 4.290868 4.690894 4.077776 2.190102 15 C 3.376261 3.920715 3.836762 4.277256 2.541833 16 C 4.109005 4.108710 1.414952 1.414944 3.543514 17 H 3.923440 3.922999 2.059649 2.059658 3.989569 18 H 5.167810 5.167585 2.067786 2.067770 4.426834 19 H 4.902017 4.241529 3.109433 2.057739 2.189746 20 H 4.241472 4.901954 2.057756 3.109334 3.299871 21 H 3.428945 4.215471 4.680792 5.226781 3.293244 22 H 4.290955 4.938095 4.077730 4.690466 3.289783 23 H 2.498650 4.293731 2.810222 4.343848 3.674236 11 12 13 14 15 11 H 0.000000 12 C 2.200243 0.000000 13 H 2.504545 1.094413 0.000000 14 H 2.530182 1.097524 1.760015 0.000000 15 C 3.499531 1.553358 2.202036 2.198273 0.000000 16 C 4.066391 4.696742 5.597557 5.036363 4.696759 17 H 4.451696 5.276717 6.056784 5.770295 5.276817 18 H 4.859227 5.507654 6.467657 5.680860 5.507611 19 H 2.519198 2.719082 3.705427 2.460545 3.325695 20 H 4.195785 3.326137 4.391161 3.401748 2.719192 21 H 4.180880 2.202042 2.350545 2.930324 1.094413 22 H 4.187540 2.198267 2.930489 2.335476 1.097525 23 H 4.767531 3.499545 4.180663 4.187773 2.200249 16 17 18 19 20 16 C 0.000000 17 H 1.098810 0.000000 18 H 1.102375 1.798128 0.000000 19 H 3.026152 3.946500 3.415482 0.000000 20 H 3.026066 3.946467 3.415304 2.361345 0.000000 21 H 5.597725 6.057104 6.467723 4.390786 3.705430 22 H 5.036130 5.770194 5.680527 3.400880 2.460460 23 H 4.066745 4.452233 4.859458 4.195642 2.519144 21 22 23 21 H 0.000000 22 H 1.760010 0.000000 23 H 2.504469 2.530258 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0558880 1.1105667 1.0119364 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 668.3862273746 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.61D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000312 0.000000 0.000085 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583156966 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.81D-02 7.53D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-02 5.13D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.43D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-07 7.71D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.38D-10 2.35D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-13 7.77D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.85D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001801179 0.000094940 -0.001519828 2 6 0.001807576 -0.000091266 -0.001522942 3 6 0.006859719 -0.000307424 -0.001619063 4 6 -0.003190821 0.000596381 0.000486154 5 6 -0.003190618 -0.000592375 0.000487360 6 1 -0.001272278 0.000111834 -0.000316467 7 1 -0.001273346 -0.000111425 -0.000316162 8 8 -0.008019100 -0.000276312 0.002166582 9 8 -0.008014395 0.000271386 0.002165333 10 6 0.006849235 0.000311885 -0.001614827 11 1 0.000781703 0.000012001 -0.000195403 12 6 0.005900510 0.000246821 0.001472126 13 1 0.000710728 -0.000095090 0.000534588 14 1 0.000038218 0.000055782 0.000158925 15 6 0.005902620 -0.000250205 0.001474836 16 6 -0.005769147 -0.000003428 -0.001668088 17 1 -0.000206812 -0.000000283 -0.000236045 18 1 -0.000668696 -0.000000367 -0.000388280 19 1 -0.000289130 -0.000240982 -0.000024157 20 1 -0.000289025 0.000241568 -0.000024291 21 1 0.000711587 0.000094597 0.000536102 22 1 0.000037329 -0.000056418 0.000159251 23 1 0.000782962 -0.000011621 -0.000195704 ------------------------------------------------------------------- Cartesian Forces: Max 0.008019100 RMS 0.002370580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001786 at pt 33 Maximum DWI gradient std dev = 0.011825175 at pt 36 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 = 0.26438 NET REACTION COORDINATE UP TO THIS POINT = 5.30919 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813218 0.668877 1.452546 2 6 0 -0.813413 -0.669434 1.452289 3 6 0 -0.807315 -1.291422 0.075332 4 6 0 0.448654 -0.775290 -0.696783 5 6 0 0.448689 0.775375 -0.696618 6 1 0 -0.784590 -1.279363 2.351420 7 1 0 -0.784233 1.278450 2.351914 8 8 0 1.688807 -1.150777 -0.095400 9 8 0 1.688945 1.150725 -0.095377 10 6 0 -0.807081 1.291417 0.075834 11 1 0 -0.797440 2.384836 0.110661 12 6 0 -2.054707 0.777487 -0.713919 13 1 0 -2.961737 1.173095 -0.246880 14 1 0 -2.027555 1.169438 -1.738675 15 6 0 -2.054747 -0.776924 -0.714383 16 6 0 2.467989 -0.000072 0.166384 17 1 0 2.772944 -0.000113 1.221789 18 1 0 3.363404 -0.000108 -0.476778 19 1 0 0.424680 1.177040 -1.719396 20 1 0 0.424804 -1.176739 -1.719651 21 1 0 -2.961916 -1.172772 -0.247817 22 1 0 -2.027361 -1.168257 -1.739370 23 1 0 -0.797903 -2.384858 0.109712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338312 0.000000 3 C 2.395731 1.510932 0.000000 4 C 2.880548 2.494499 1.562054 0.000000 5 C 2.494525 2.880656 2.538721 1.550665 0.000000 6 H 2.145795 1.086867 2.276233 3.326638 3.877301 7 H 1.086868 2.145793 3.433308 3.877165 3.326670 8 O 3.459394 2.981298 2.505905 1.428507 2.368421 9 O 2.981453 3.459775 3.496361 2.368448 1.428501 10 C 1.510936 2.395747 2.582839 2.538717 1.562030 11 H 2.178399 3.335984 3.676442 3.491577 2.189726 12 C 2.499332 2.885628 2.541513 2.945882 2.503456 13 H 2.785394 3.301119 3.289255 3.953402 3.462867 14 H 3.450952 3.877865 3.291722 3.316491 2.715317 15 C 2.885709 2.499386 1.563472 2.503463 2.945698 16 C 3.587203 3.587367 3.521860 2.328891 2.328876 17 H 3.655318 3.655554 3.974933 3.111935 3.111885 18 H 4.649086 4.649204 4.400820 3.024083 3.024115 19 H 3.442649 3.873232 3.291226 2.204066 1.099084 20 H 3.873220 3.442636 2.180191 1.099085 2.204068 21 H 3.301486 2.785637 2.181928 3.462882 3.953343 22 H 3.877826 3.450968 2.190166 2.715154 3.316001 23 H 3.335976 2.178401 1.094016 2.189760 3.491595 6 7 8 9 10 6 H 0.000000 7 H 2.557813 0.000000 8 O 3.481545 4.243397 0.000000 9 O 4.243880 3.481689 2.301502 0.000000 10 C 3.433323 2.276232 3.496153 2.505843 0.000000 11 H 4.295059 2.499497 4.327176 2.783450 1.094016 12 C 3.903861 3.356248 4.256132 3.812719 1.563460 13 H 4.183980 3.392102 5.201047 4.653203 2.181900 14 H 4.926506 4.276757 4.679219 4.063637 2.190178 15 C 3.356321 3.903966 3.812755 4.256081 2.541485 16 C 4.121922 4.121664 1.414135 1.414130 3.521679 17 H 3.945705 3.945303 2.057757 2.057768 3.974649 18 H 5.180835 5.180647 2.067308 2.067292 4.400723 19 H 4.905893 4.248214 3.107107 2.058275 2.180176 20 H 4.248150 4.905850 2.058292 3.106994 3.291368 21 H 3.392365 4.184422 4.653272 5.201191 3.289421 22 H 4.276843 4.926495 4.063601 4.678817 3.291512 23 H 2.499509 4.295053 2.783659 4.327450 3.676442 11 12 13 14 15 11 H 0.000000 12 C 2.200960 0.000000 13 H 2.506059 1.094229 0.000000 14 H 2.531880 1.097492 1.760160 0.000000 15 C 3.501178 1.554410 2.200856 2.199599 0.000000 16 C 4.043998 4.672720 5.570371 5.020649 4.672728 17 H 4.435113 5.259072 6.034896 5.759946 5.259163 18 H 4.831735 5.478760 6.437132 5.658857 5.478709 19 H 2.510270 2.705177 3.692714 2.452322 3.312941 20 H 4.186734 3.313377 4.377149 3.393961 2.705288 21 H 4.179718 2.200861 2.345867 2.929443 1.094229 22 H 4.190441 2.199595 2.929593 2.337695 1.097492 23 H 4.769694 3.501192 4.179517 4.190655 2.200963 16 17 18 19 20 16 C 0.000000 17 H 1.098580 0.000000 18 H 1.102463 1.798269 0.000000 19 H 3.019416 3.943425 3.400864 0.000000 20 H 3.019318 3.943384 3.400671 2.353780 0.000000 21 H 5.570517 6.035187 6.437176 4.376779 3.692720 22 H 5.020431 5.759857 5.658539 3.393129 2.452259 23 H 4.044313 4.435614 4.831923 4.186581 2.510206 21 22 23 21 H 0.000000 22 H 1.760155 0.000000 23 H 2.505979 2.531954 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0588029 1.1221331 1.0205996 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.2329261198 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.29D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000150 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584423306 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.86D-02 7.56D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-02 5.11D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.37D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.65D-07 7.69D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.30D-10 2.42D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.20D-13 6.98D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001309488 0.000112468 -0.000783640 2 6 0.001315311 -0.000109669 -0.000785766 3 6 0.003407963 -0.000553288 -0.000594778 4 6 -0.001217211 0.000217631 -0.001084347 5 6 -0.001218024 -0.000213415 -0.001081948 6 1 -0.000627805 0.000142888 -0.000270790 7 1 -0.000628781 -0.000142724 -0.000270729 8 8 -0.005467068 0.000064693 0.002339676 9 8 -0.005462417 -0.000067885 0.002339086 10 6 0.003401997 0.000555861 -0.000592220 11 1 0.000416163 0.000034047 -0.000062757 12 6 0.003798689 0.000195701 0.001168142 13 1 0.000371342 -0.000069069 0.000219981 14 1 0.000143016 0.000007727 0.000111260 15 6 0.003799907 -0.000198790 0.001171033 16 6 -0.003591807 -0.000002906 -0.001325156 17 1 -0.000039367 -0.000000285 -0.000218789 18 1 -0.000492397 -0.000000319 -0.000346845 19 1 -0.000075249 -0.000048756 -0.000100513 20 1 -0.000075072 0.000049377 -0.000100782 21 1 0.000371922 0.000068867 0.000221050 22 1 0.000142425 -0.000008337 0.000111708 23 1 0.000416977 -0.000033818 -0.000062877 ------------------------------------------------------------------- Cartesian Forces: Max 0.005467068 RMS 0.001493297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000758 at pt 26 Maximum DWI gradient std dev = 0.016180786 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26409 NET REACTION COORDINATE UP TO THIS POINT = 5.57328 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808160 0.668803 1.449460 2 6 0 -0.808333 -0.669351 1.449197 3 6 0 -0.797591 -1.293150 0.073266 4 6 0 0.445399 -0.775121 -0.701653 5 6 0 0.445432 0.775223 -0.701478 6 1 0 -0.801738 -1.278759 2.348855 7 1 0 -0.801424 1.277854 2.349360 8 8 0 1.675203 -1.150331 -0.087657 9 8 0 1.675355 1.150273 -0.087633 10 6 0 -0.797376 1.293153 0.073776 11 1 0 -0.783725 2.386514 0.108767 12 6 0 -2.043357 0.778034 -0.710293 13 1 0 -2.949975 1.171015 -0.240558 14 1 0 -2.020894 1.169262 -1.735442 15 6 0 -2.043394 -0.777484 -0.710745 16 6 0 2.457381 -0.000083 0.160870 17 1 0 2.776583 -0.000127 1.211750 18 1 0 3.343850 -0.000122 -0.495056 19 1 0 0.424190 1.177185 -1.724431 20 1 0 0.424320 -1.176854 -1.724701 21 1 0 -2.950137 -1.170699 -0.241447 22 1 0 -2.020727 -1.168111 -1.736119 23 1 0 -0.784156 -2.386528 0.107815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338155 0.000000 3 C 2.396515 1.510771 0.000000 4 C 2.878127 2.491824 1.553665 0.000000 5 C 2.491858 2.878216 2.534462 1.550344 0.000000 6 H 2.145216 1.086649 2.275639 3.333857 3.883144 7 H 1.086650 2.145215 3.433756 3.883034 3.333902 8 O 3.440795 2.959935 2.482137 1.424848 2.365771 9 O 2.960121 3.441160 3.480181 2.365788 1.424844 10 C 1.510773 2.396524 2.586303 2.534470 1.553655 11 H 2.179125 3.337016 3.679861 3.487616 2.182564 12 C 2.490417 2.878126 2.540807 2.933645 2.488806 13 H 2.774122 3.290722 3.286845 3.940636 3.449331 14 H 3.444530 3.872045 3.291104 3.306349 2.703167 15 C 2.878200 2.490465 1.559682 2.488810 2.933469 16 C 3.573742 3.573877 3.503504 2.322219 2.322215 17 H 3.654361 3.654567 3.967716 3.113863 3.113820 18 H 4.633335 4.633424 4.375665 3.007379 3.007424 19 H 3.442488 3.873077 3.290443 2.204093 1.099299 20 H 3.873082 3.442474 2.176988 1.099300 2.204095 21 H 3.291048 2.774338 2.178874 3.449338 3.940574 22 H 3.872014 3.444547 2.187594 2.703024 3.305899 23 H 3.337010 2.179125 1.094006 2.182585 3.487622 6 7 8 9 10 6 H 0.000000 7 H 2.556613 0.000000 8 O 3.476826 4.238964 0.000000 9 O 4.239417 3.477017 2.300604 0.000000 10 C 3.433764 2.275639 3.479989 2.482110 0.000000 11 H 4.295643 2.499940 4.312098 2.759337 1.094006 12 C 3.889782 3.339715 4.234851 3.788811 1.559673 13 H 4.161896 3.366803 5.177287 4.627904 2.178854 14 H 4.915347 4.264330 4.664423 4.046961 2.187605 15 C 3.339781 3.889877 3.788828 4.234809 2.540781 16 C 4.128457 4.128247 1.413025 1.413023 3.503354 17 H 3.966395 3.966046 2.055350 2.055363 3.967460 18 H 5.187355 5.187217 2.067206 2.067191 4.375602 19 H 4.911845 4.255354 3.108279 2.060400 2.176976 20 H 4.255287 4.911824 2.060419 3.108150 3.290592 21 H 3.367040 4.162290 4.627941 5.177426 3.286990 22 H 4.264410 4.915342 4.046930 4.664057 3.290916 23 H 2.499944 4.295639 2.759499 4.312349 3.679862 11 12 13 14 15 11 H 0.000000 12 C 2.201077 0.000000 13 H 2.508407 1.094093 0.000000 14 H 2.532469 1.097495 1.760077 0.000000 15 C 3.502749 1.555518 2.199912 2.200075 0.000000 16 C 4.025336 4.649843 5.547262 5.001831 4.649843 17 H 4.425881 5.247057 6.022810 5.750583 5.247137 18 H 4.805988 5.447372 6.406915 5.629076 5.447313 19 H 2.506422 2.697515 3.686042 2.445122 3.307153 20 H 4.185520 3.307574 4.370473 3.388724 2.697632 21 H 4.179683 2.199915 2.341714 2.927614 1.094093 22 H 4.191556 2.200072 2.927749 2.337373 1.097495 23 H 4.773042 3.502762 4.179503 4.191749 2.201078 16 17 18 19 20 16 C 0.000000 17 H 1.098289 0.000000 18 H 1.102754 1.798605 0.000000 19 H 3.012339 3.942204 3.379620 0.000000 20 H 3.012226 3.942153 3.379405 2.354039 0.000000 21 H 5.547382 6.023067 6.406937 4.370112 3.686060 22 H 5.001630 5.750504 5.628776 3.387945 2.445089 23 H 4.025605 4.426335 4.806123 4.185365 2.506360 21 22 23 21 H 0.000000 22 H 1.760072 0.000000 23 H 2.508326 2.532536 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0603666 1.1332554 1.0290256 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 671.8679572346 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000150 0.000000 -0.000327 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585135404 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.86D-02 7.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-02 4.96D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.32D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.53D-07 7.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.27D-10 2.49D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.10D-13 6.51D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.51D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001017846 0.000057180 -0.000391028 2 6 0.001021933 -0.000055506 -0.000391959 3 6 0.001199319 -0.000277830 -0.000361053 4 6 -0.000355160 -0.000017128 -0.000928873 5 6 -0.000355261 0.000020373 -0.000926820 6 1 -0.000121407 0.000079878 -0.000155792 7 1 -0.000122083 -0.000079902 -0.000155910 8 8 -0.002848064 0.000201542 0.002212822 9 8 -0.002844349 -0.000203003 0.002213503 10 6 0.001196375 0.000279132 -0.000359946 11 1 0.000152002 0.000015088 -0.000028233 12 6 0.001513631 0.000077547 0.000474516 13 1 0.000127948 -0.000022018 0.000052695 14 1 0.000087441 -0.000011841 0.000037811 15 6 0.001513716 -0.000079884 0.000477148 16 6 -0.001402371 -0.000002013 -0.001150550 17 1 0.000127575 -0.000000243 -0.000249621 18 1 -0.000349056 -0.000000218 -0.000302442 19 1 0.000036085 0.000023584 -0.000064707 20 1 0.000036144 -0.000023118 -0.000064930 21 1 0.000128213 0.000021976 0.000053422 22 1 0.000087018 0.000011354 0.000038208 23 1 0.000152503 -0.000014949 -0.000028259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848064 RMS 0.000785483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000362 at pt 26 Maximum DWI gradient std dev = 0.018825844 at pt 35 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 = 0.26263 NET REACTION COORDINATE UP TO THIS POINT = 5.83591 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800938 0.668728 1.445994 2 6 0 -0.801087 -0.669267 1.445728 3 6 0 -0.792809 -1.294149 0.070126 4 6 0 0.444106 -0.775440 -0.706065 5 6 0 0.444142 0.775563 -0.705878 6 1 0 -0.799605 -1.278351 2.345343 7 1 0 -0.799337 1.277453 2.345853 8 8 0 1.663189 -1.149324 -0.074223 9 8 0 1.663358 1.149259 -0.074189 10 6 0 -0.792612 1.294160 0.070641 11 1 0 -0.776903 2.387487 0.105982 12 6 0 -2.037679 0.778280 -0.708909 13 1 0 -2.944335 1.170119 -0.238424 14 1 0 -2.017368 1.168568 -1.734492 15 6 0 -2.037719 -0.777745 -0.709340 16 6 0 2.452602 -0.000095 0.150125 17 1 0 2.799786 -0.000149 1.191893 18 1 0 3.321321 -0.000136 -0.530296 19 1 0 0.429565 1.179216 -1.728515 20 1 0 0.429692 -1.178848 -1.728804 21 1 0 -2.944484 -1.169802 -0.239249 22 1 0 -2.017238 -1.167461 -1.735138 23 1 0 -0.777296 -2.387492 0.105030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337995 0.000000 3 C 2.397074 1.510902 0.000000 4 C 2.875259 2.488371 1.549675 0.000000 5 C 2.488411 2.875332 2.532970 1.551002 0.000000 6 H 2.144749 1.086413 2.275282 3.333292 3.882708 7 H 1.086413 2.144749 3.433964 3.882618 3.333346 8 O 3.418815 2.934852 2.464495 1.423087 2.364371 9 O 2.935068 3.419163 3.467539 2.364383 1.423084 10 C 1.510904 2.397078 2.588309 2.532980 1.549673 11 H 2.179527 3.337551 3.681845 3.486314 2.179075 12 C 2.486993 2.875241 2.539992 2.928022 2.481825 13 H 2.771787 3.288346 3.285861 3.935152 3.443249 14 H 3.441660 3.869208 3.289553 3.300860 2.696577 15 C 2.875304 2.487035 1.556933 2.481828 2.927868 16 C 3.565406 3.565511 3.494805 2.316954 2.316958 17 H 3.671128 3.671299 3.979891 3.122907 3.122871 18 H 4.620186 4.620244 4.354427 2.985021 2.985079 19 H 3.442709 3.873915 3.293455 2.205968 1.099516 20 H 3.873929 3.442694 2.178061 1.099518 2.205971 21 H 3.288621 2.771973 2.177357 3.443252 3.935095 22 H 3.869183 3.441675 2.185007 2.696458 3.300471 23 H 3.337548 2.179526 1.094011 2.179086 3.486316 6 7 8 9 10 6 H 0.000000 7 H 2.555804 0.000000 8 O 3.454895 4.220195 0.000000 9 O 4.220618 3.455127 2.298583 0.000000 10 C 3.433968 2.275283 3.467356 2.464500 0.000000 11 H 4.295768 2.499940 4.300646 2.742361 1.094011 12 C 3.884716 3.333801 4.220771 3.773350 1.556927 13 H 4.155806 3.360211 5.161012 4.610666 2.177342 14 H 4.910744 4.259655 4.655707 4.037910 2.185018 15 C 3.333860 3.884795 3.773349 4.220750 2.539971 16 C 4.126714 4.126555 1.412173 1.412175 3.494685 17 H 3.989971 3.989684 2.053170 2.053186 3.979669 18 H 5.185091 5.185006 2.068342 2.068329 4.354397 19 H 4.913941 4.256797 3.111368 2.063961 2.178048 20 H 4.256729 4.913934 2.063982 3.111232 3.293599 21 H 3.360418 4.156136 4.610672 5.161153 3.285985 22 H 4.259724 4.910740 4.037884 4.655398 3.289396 23 H 2.499939 4.295765 2.742473 4.300875 3.681845 11 12 13 14 15 11 H 0.000000 12 C 2.200716 0.000000 13 H 2.509653 1.094037 0.000000 14 H 2.532165 1.097523 1.759968 0.000000 15 C 3.503299 1.556025 2.199520 2.199883 0.000000 16 C 4.016491 4.637503 5.536000 4.989807 4.637499 17 H 4.435393 5.255480 6.034091 5.756266 5.255549 18 H 4.785502 5.418184 6.380683 5.596208 5.418121 19 H 2.506165 2.699564 3.688313 2.446963 3.309971 20 H 4.188204 3.310356 4.372978 3.390943 2.699686 21 H 4.179940 2.199522 2.339921 2.926306 1.094037 22 H 4.191159 2.199880 2.926421 2.336029 1.097524 23 H 4.774979 3.503310 4.179786 4.191322 2.200716 16 17 18 19 20 16 C 0.000000 17 H 1.098097 0.000000 18 H 1.103470 1.799426 0.000000 19 H 3.002123 3.941780 3.344974 0.000000 20 H 3.001998 3.941718 3.344741 2.358064 0.000000 21 H 5.536096 6.034310 6.380684 4.372643 3.688349 22 H 4.989632 5.756201 5.595936 3.390249 2.446965 23 H 4.016708 4.435786 4.785579 4.188056 2.506110 21 22 23 21 H 0.000000 22 H 1.759964 0.000000 23 H 2.509582 2.532222 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0627304 1.1410110 1.0347502 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.9660792555 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000551 0.000000 -0.000821 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585498808 A.U. after 10 cycles NFock= 10 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.82D-02 7.33D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-02 4.93D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.19D-10 2.55D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.96D-13 6.06D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000659128 -0.000010052 -0.000337453 2 6 0.000661008 0.000010941 -0.000337534 3 6 0.000143549 -0.000051646 -0.000337357 4 6 0.000017032 -0.000052494 -0.000210805 5 6 0.000017443 0.000054380 -0.000209733 6 1 0.000083780 0.000004731 -0.000035527 7 1 0.000083483 -0.000004721 -0.000035575 8 8 -0.001093214 0.000270745 0.001943175 9 8 -0.001091509 -0.000271403 0.001945281 10 6 0.000142370 0.000052282 -0.000337264 11 1 0.000020710 0.000002219 -0.000028033 12 6 0.000163797 0.000005624 -0.000027029 13 1 0.000016986 -0.000003324 0.000005570 14 1 -0.000000208 -0.000003972 -0.000003199 15 6 0.000163255 -0.000007080 -0.000024913 16 6 0.000032549 -0.000001064 -0.001289251 17 1 0.000193337 -0.000000174 -0.000455113 18 1 -0.000410101 -0.000000060 -0.000210489 19 1 0.000079576 0.000011962 0.000005103 20 1 0.000079518 -0.000011725 0.000004982 21 1 0.000017076 0.000003360 0.000006088 22 1 -0.000000548 0.000003617 -0.000002907 23 1 0.000020985 -0.000002142 -0.000028017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945281 RMS 0.000446717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 14 Maximum DWI gradient std dev = 0.049123824 at pt 15 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 = 0.25548 NET REACTION COORDINATE UP TO THIS POINT = 6.09140 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796010 0.668661 1.442817 2 6 0 -0.796145 -0.669192 1.442552 3 6 0 -0.792473 -1.294401 0.066912 4 6 0 0.444699 -0.775812 -0.706603 5 6 0 0.444739 0.775949 -0.706407 6 1 0 -0.789328 -1.278209 2.342138 7 1 0 -0.789085 1.277319 2.342645 8 8 0 1.656100 -1.148044 -0.059229 9 8 0 1.656277 1.147975 -0.059175 10 6 0 -0.792286 1.294418 0.067425 11 1 0 -0.776449 2.387752 0.102899 12 6 0 -2.037503 0.778261 -0.709976 13 1 0 -2.943745 1.169924 -0.238542 14 1 0 -2.018571 1.168355 -1.735678 15 6 0 -2.037548 -0.777738 -0.710387 16 6 0 2.454909 -0.000104 0.133945 17 1 0 2.839104 -0.000169 1.162408 18 1 0 3.298750 -0.000140 -0.578298 19 1 0 0.437947 1.180426 -1.728967 20 1 0 0.438061 -1.180032 -1.729267 21 1 0 -2.943890 -1.169600 -0.239309 22 1 0 -2.018480 -1.167289 -1.736294 23 1 0 -0.776817 -2.387751 0.101952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337854 0.000000 3 C 2.397236 1.511055 0.000000 4 C 2.871562 2.483934 1.548501 0.000000 5 C 2.483975 2.871629 2.532798 1.551761 0.000000 6 H 2.144558 1.086372 2.275286 3.327168 3.877643 7 H 1.086372 2.144557 3.434053 3.877562 3.327224 8 O 3.401382 2.915158 2.456184 1.423075 2.363892 9 O 2.915379 3.401713 3.460849 2.363903 1.423073 10 C 1.511055 2.397239 2.588819 2.532805 1.548502 11 H 2.179686 3.337658 3.682364 3.486349 2.178115 12 C 2.487536 2.875668 2.539603 2.928563 2.482246 13 H 2.773265 3.289470 3.285449 3.935292 3.443246 14 H 3.441973 3.869374 3.289045 3.302496 2.698385 15 C 2.875722 2.487572 1.556068 2.482251 2.928432 16 C 3.567754 3.567840 3.496454 2.312831 2.312840 17 H 3.706753 3.706899 4.007929 3.134964 3.134934 18 H 4.615112 4.615152 4.339298 2.960360 2.960423 19 H 3.441622 3.873319 3.296040 2.207292 1.099670 20 H 3.873334 3.441607 2.180264 1.099672 2.207294 21 H 3.289702 2.773423 2.176681 3.443250 3.935245 22 H 3.869353 3.441986 2.184217 2.698290 3.302164 23 H 3.337656 2.179685 1.094024 2.178122 3.486352 6 7 8 9 10 6 H 0.000000 7 H 2.555529 0.000000 8 O 3.429814 4.198847 0.000000 9 O 4.199245 3.430054 2.296019 0.000000 10 C 3.434056 2.275287 3.460673 2.456203 0.000000 11 H 4.295768 2.499936 4.294815 2.735228 1.094024 12 C 3.886182 3.335581 4.216257 3.768851 1.556064 13 H 4.158699 3.364018 5.153999 4.603570 2.176670 14 H 4.911751 4.261013 4.656114 4.039256 2.184227 15 C 3.335631 3.886249 3.768842 4.216254 2.539587 16 C 4.127317 4.127186 1.411800 1.411805 3.496353 17 H 4.023763 4.023518 2.051710 2.051726 4.007734 18 H 5.184090 5.184034 2.070125 2.070115 4.339287 19 H 4.911719 4.253589 3.113470 2.067265 2.180250 20 H 4.253523 4.911714 2.067285 3.113338 3.296173 21 H 3.364194 4.158976 4.603563 5.154138 3.285555 22 H 4.261071 4.911748 4.039239 4.655858 3.288914 23 H 2.499935 4.295765 2.735313 4.295029 3.682364 11 12 13 14 15 11 H 0.000000 12 C 2.200337 0.000000 13 H 2.509354 1.094041 0.000000 14 H 2.531830 1.097541 1.759934 0.000000 15 C 3.503160 1.555999 2.199368 2.199741 0.000000 16 C 4.018021 4.636790 5.536531 4.987265 4.636786 17 H 4.460600 5.281389 6.064085 5.775929 5.281450 18 H 4.772139 5.394334 6.360285 5.565862 5.394274 19 H 2.507614 2.707015 3.695581 2.456557 3.316623 20 H 4.190579 3.316969 4.379631 3.398530 2.707138 21 H 4.179672 2.199370 2.339524 2.925982 1.094041 22 H 4.190893 2.199739 2.926079 2.335644 1.097542 23 H 4.775503 3.503169 4.179541 4.191030 2.200337 16 17 18 19 20 16 C 0.000000 17 H 1.097881 0.000000 18 H 1.104245 1.800370 0.000000 19 H 2.988683 3.939468 3.301813 0.000000 20 H 2.988555 3.939399 3.301577 2.360458 0.000000 21 H 5.536612 6.064272 6.360275 4.379329 3.695629 22 H 4.987116 5.775878 5.565620 3.397918 2.456584 23 H 4.018201 4.460942 4.772177 4.190442 2.507564 21 22 23 21 H 0.000000 22 H 1.759930 0.000000 23 H 2.509294 2.531878 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0661725 1.1438486 1.0364761 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4096771644 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.66D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000626 0.000000 -0.001109 Rot= 1.000000 0.000000 -0.000303 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585777139 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.75D-02 7.13D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-02 5.35D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.28D-07 8.76D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.12D-10 2.53D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.84D-13 5.72D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.08D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277212 -0.000006646 -0.000245036 2 6 0.000278120 0.000007330 -0.000244862 3 6 -0.000033447 -0.000014516 -0.000256458 4 6 0.000105377 -0.000056195 0.000086960 5 6 0.000105806 0.000057245 0.000087575 6 1 0.000066694 0.000005016 -0.000030333 7 1 0.000066558 -0.000004893 -0.000030319 8 8 -0.000480379 0.000340053 0.001781055 9 8 -0.000479978 -0.000340823 0.001783895 10 6 -0.000034114 0.000014929 -0.000256818 11 1 -0.000004707 0.000001338 -0.000021313 12 6 -0.000043325 -0.000003981 -0.000145087 13 1 -0.000000308 -0.000000731 -0.000005846 14 1 -0.000012071 -0.000000803 -0.000012082 15 6 -0.000043856 0.000003022 -0.000143398 16 6 0.000476134 -0.000000496 -0.001571344 17 1 0.000168323 -0.000000103 -0.000684250 18 1 -0.000561505 0.000000071 -0.000115610 19 1 0.000083359 0.000005393 0.000030979 20 1 0.000083247 -0.000005265 0.000030876 21 1 -0.000000255 0.000000801 -0.000005464 22 1 -0.000012336 0.000000542 -0.000011849 23 1 -0.000004550 -0.000001288 -0.000021270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783895 RMS 0.000400991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000765 at pt 17 Maximum DWI gradient std dev = 0.099764603 at pt 18 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 = 0.26315 NET REACTION COORDINATE UP TO THIS POINT = 6.35454 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794511 0.668600 1.440574 2 6 0 -0.794638 -0.669122 1.440312 3 6 0 -0.792976 -1.294580 0.064662 4 6 0 0.445912 -0.776226 -0.705056 5 6 0 0.445956 0.776372 -0.704854 6 1 0 -0.783515 -1.278084 2.339836 7 1 0 -0.783286 1.277206 2.340339 8 8 0 1.651552 -1.146523 -0.045059 9 8 0 1.651729 1.146449 -0.044980 10 6 0 -0.792795 1.294601 0.065170 11 1 0 -0.777329 2.387952 0.100775 12 6 0 -2.037783 0.778222 -0.711843 13 1 0 -2.943849 1.169839 -0.240008 14 1 0 -2.019371 1.168300 -1.737569 15 6 0 -2.037833 -0.777708 -0.712237 16 6 0 2.459427 -0.000109 0.114287 17 1 0 2.883575 -0.000187 1.126496 18 1 0 3.274358 -0.000136 -0.631713 19 1 0 0.446227 1.181187 -1.727436 20 1 0 0.446325 -1.180777 -1.727743 21 1 0 -2.943990 -1.169509 -0.240729 22 1 0 -2.019310 -1.167265 -1.738160 23 1 0 -0.777680 -2.387947 0.099836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337723 0.000000 3 C 2.397335 1.511163 0.000000 4 C 2.868780 2.480532 1.547902 0.000000 5 C 2.480572 2.868844 2.532973 1.552598 0.000000 6 H 2.144382 1.086326 2.275254 3.321855 3.873310 7 H 1.086326 2.144381 3.434077 3.873234 3.321908 8 O 3.388953 2.901393 2.451464 1.423476 2.363539 9 O 2.901603 3.389262 3.456476 2.363551 1.423475 10 C 1.511164 2.397338 2.589182 2.532976 1.547903 11 H 2.179799 3.337718 3.682742 3.486790 2.177764 12 C 2.488099 2.876105 2.539490 2.930033 2.483749 13 H 2.774031 3.290040 3.285185 3.936231 3.444078 14 H 3.442467 3.869757 3.289052 3.305282 2.701471 15 C 2.876152 2.488130 1.555763 2.483756 2.929919 16 C 3.576915 3.576990 3.500892 2.308230 2.308242 17 H 3.751565 3.751694 4.039799 3.146271 3.146248 18 H 4.614898 4.614928 4.324781 2.933906 2.933969 19 H 3.440706 3.872727 3.297978 2.208331 1.099795 20 H 3.872739 3.440691 2.182094 1.099796 2.208333 21 H 3.290241 2.774166 2.176182 3.444083 3.936191 22 H 3.869740 3.442477 2.184095 2.701395 3.304993 23 H 3.337715 2.179798 1.094039 2.177769 3.486793 6 7 8 9 10 6 H 0.000000 7 H 2.555290 0.000000 8 O 3.410950 4.182465 0.000000 9 O 4.182836 3.411179 2.292971 0.000000 10 C 3.434080 2.275255 3.456309 2.451486 0.000000 11 H 4.295725 2.499888 4.291065 2.731830 1.094039 12 C 3.887715 3.337448 4.214313 3.767332 1.555760 13 H 4.161126 3.367157 5.149878 4.599774 2.176173 14 H 4.912980 4.262523 4.658184 4.042563 2.184104 15 C 3.337491 3.887773 3.767322 4.214318 2.539478 16 C 4.135573 4.135460 1.411495 1.411501 3.500805 17 H 4.068509 4.068294 2.050490 2.050505 4.039627 18 H 5.189373 5.189333 2.071682 2.071675 4.324781 19 H 4.909479 4.250613 3.114712 2.070048 2.182080 20 H 4.250551 4.909472 2.070066 3.114590 3.298099 21 H 3.367308 4.161366 4.599763 5.150011 3.285278 22 H 4.262573 4.912978 4.042554 4.657967 3.288940 23 H 2.499886 4.295722 2.731903 4.291265 3.682743 11 12 13 14 15 11 H 0.000000 12 C 2.200073 0.000000 13 H 2.508733 1.094051 0.000000 14 H 2.531745 1.097550 1.759929 0.000000 15 C 3.503036 1.555930 2.199274 2.199681 0.000000 16 C 4.022388 4.638231 5.539828 4.985397 4.638227 17 H 4.489713 5.310854 6.098784 5.797164 5.310907 18 H 4.759798 5.369461 6.339430 5.532787 5.369403 19 H 2.509129 2.713690 3.702051 2.465653 3.322416 20 H 4.192450 3.322729 4.385435 3.405572 2.713809 21 H 4.179303 2.199276 2.339348 2.925885 1.094051 22 H 4.190915 2.199679 2.925969 2.335565 1.097550 23 H 4.775899 3.503043 4.179190 4.191032 2.200073 16 17 18 19 20 16 C 0.000000 17 H 1.097482 0.000000 18 H 1.104821 1.801113 0.000000 19 H 2.973277 3.934620 3.254913 0.000000 20 H 2.973152 3.934547 3.254684 2.361964 0.000000 21 H 5.539896 6.098946 6.339413 4.385161 3.702104 22 H 4.985268 5.797120 5.532571 3.405027 2.465694 23 H 4.022542 4.490013 4.759813 4.192325 2.509082 21 22 23 21 H 0.000000 22 H 1.759926 0.000000 23 H 2.508680 2.531786 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0694265 1.1448621 1.0368478 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6348066138 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.60D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000524 0.000000 -0.001206 Rot= 1.000000 0.000000 -0.000323 0.000000 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586056897 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.68D-02 7.95D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-02 5.97D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.20D-07 9.21D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.08D-10 2.49D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.76D-13 5.44D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.95D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 379 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007784 -0.000004971 -0.000158251 2 6 0.000008396 0.000005734 -0.000157996 3 6 -0.000052626 -0.000015506 -0.000166006 4 6 0.000120915 -0.000054269 0.000228327 5 6 0.000121280 0.000054923 0.000228811 6 1 0.000025626 0.000003737 -0.000019525 7 1 0.000025537 -0.000003621 -0.000019547 8 8 -0.000211132 0.000379727 0.001636622 9 8 -0.000211328 -0.000380715 0.001639729 10 6 -0.000053135 0.000015834 -0.000166505 11 1 -0.000007944 0.000001426 -0.000013124 12 6 -0.000006270 -0.000002916 -0.000193570 13 1 -0.000000844 -0.000000511 -0.000016324 14 1 -0.000001055 -0.000000155 -0.000016277 15 6 -0.000006658 0.000002215 -0.000192184 16 6 0.000597934 -0.000000210 -0.001781455 17 1 0.000135730 -0.000000054 -0.000799504 18 1 -0.000637693 0.000000133 -0.000064181 19 1 0.000077761 0.000004761 0.000038118 20 1 0.000077623 -0.000004682 0.000038018 21 1 -0.000000814 0.000000569 -0.000016019 22 1 -0.000001252 -0.000000056 -0.000016097 23 1 -0.000007834 -0.000001392 -0.000013058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781455 RMS 0.000393601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000969 at pt 12 Maximum DWI gradient std dev = 0.113412632 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 = 0.26484 NET REACTION COORDINATE UP TO THIS POINT = 6.61939 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795473 0.668546 1.439252 2 6 0 -0.795594 -0.669059 1.438993 3 6 0 -0.793568 -1.294810 0.063386 4 6 0 0.447274 -0.776686 -0.702285 5 6 0 0.447321 0.776837 -0.702078 6 1 0 -0.782401 -1.277950 2.338486 7 1 0 -0.782183 1.277084 2.338983 8 8 0 1.648513 -1.144813 -0.032087 9 8 0 1.648686 1.144733 -0.031982 10 6 0 -0.793393 1.294834 0.063889 11 1 0 -0.778438 2.388201 0.099665 12 6 0 -2.037473 0.778201 -0.714166 13 1 0 -2.943820 1.169763 -0.242808 14 1 0 -2.018545 1.168278 -1.739888 15 6 0 -2.037527 -0.777694 -0.714546 16 6 0 2.464315 -0.000111 0.092741 17 1 0 2.928756 -0.000201 1.086557 18 1 0 3.247915 -0.000127 -0.686729 19 1 0 0.453771 1.181747 -1.724722 20 1 0 0.453853 -1.181326 -1.725036 21 1 0 -2.943958 -1.169426 -0.243492 22 1 0 -2.018506 -1.167268 -1.740458 23 1 0 -0.778776 -2.388193 0.098736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337605 0.000000 3 C 2.397452 1.511245 0.000000 4 C 2.866932 2.478180 1.547383 0.000000 5 C 2.478217 2.866991 2.533271 1.553523 0.000000 6 H 2.144211 1.086283 2.275190 3.318080 3.870323 7 H 1.086283 2.144210 3.434110 3.870252 3.318129 8 O 3.380263 2.892071 2.448545 1.423958 2.363152 9 O 2.892265 3.380549 3.453270 2.363164 1.423957 10 C 1.511246 2.397455 2.589644 2.533273 1.547385 11 H 2.179907 3.337803 3.683221 3.487406 2.177561 12 C 2.488332 2.876268 2.539539 2.931174 2.484824 13 H 2.774155 3.290075 3.285035 3.936915 3.444584 14 H 3.442756 3.869974 3.289250 3.307532 2.703844 15 C 2.876309 2.488359 1.555642 2.484832 2.931074 16 C 3.589765 3.589832 3.505839 2.302951 2.302965 17 H 3.800198 3.800312 4.071682 3.156048 3.156030 18 H 4.616916 4.616939 4.309578 2.906351 2.906412 19 H 3.440162 3.872400 3.299473 2.209271 1.099906 20 H 3.872410 3.440147 2.183435 1.099907 2.209273 21 H 3.290251 2.774273 2.175792 3.444589 3.936879 22 H 3.869959 3.442766 2.184169 2.703781 3.307277 23 H 3.337801 2.179906 1.094054 2.177565 3.487410 6 7 8 9 10 6 H 0.000000 7 H 2.555035 0.000000 8 O 3.398042 4.170833 0.000000 9 O 4.171175 3.398252 2.289546 0.000000 10 C 3.434113 2.275191 3.453114 2.448566 0.000000 11 H 4.295695 2.499827 4.288314 2.730288 1.094054 12 C 3.888656 3.338616 4.213040 3.766629 1.555640 13 H 4.162464 3.368951 5.146959 4.597411 2.175785 14 H 4.913779 4.263522 4.659859 4.045502 2.184176 15 C 3.338653 3.888707 3.766619 4.213050 2.539528 16 C 4.149387 4.149287 1.411190 1.411196 3.505764 17 H 4.119789 4.119600 2.049518 2.049532 4.071531 18 H 5.198866 5.198836 2.072909 2.072904 4.309585 19 H 4.907941 4.248572 3.115333 2.072332 2.183423 20 H 4.248514 4.907934 2.072347 3.115222 3.299582 21 H 3.369082 4.162675 4.597400 5.147082 3.285116 22 H 4.263566 4.913776 4.045499 4.659672 3.289152 23 H 2.499827 4.295693 2.730355 4.288499 3.683221 11 12 13 14 15 11 H 0.000000 12 C 2.199907 0.000000 13 H 2.508138 1.094058 0.000000 14 H 2.531805 1.097554 1.759939 0.000000 15 C 3.503018 1.555894 2.199202 2.199657 0.000000 16 C 4.027347 4.639285 5.543385 4.981937 4.639281 17 H 4.519038 5.339658 6.133773 5.816350 5.339704 18 H 4.747003 5.342460 6.316905 5.496355 5.342404 19 H 2.510430 2.718524 3.706729 2.472399 3.326624 20 H 4.193995 3.326906 4.389624 3.410807 2.718636 21 H 4.178988 2.199204 2.339189 2.925824 1.094058 22 H 4.191084 2.199656 2.925898 2.335546 1.097554 23 H 4.776394 3.503024 4.178889 4.191187 2.199907 16 17 18 19 20 16 C 0.000000 17 H 1.096985 0.000000 18 H 1.105261 1.801778 0.000000 19 H 2.956728 3.927574 3.206477 0.000000 20 H 2.956609 3.927500 3.206259 2.363073 0.000000 21 H 5.543444 6.133913 6.316883 4.389376 3.706782 22 H 4.981822 5.816310 5.496158 3.410319 2.472446 23 H 4.027481 4.519302 4.747005 4.193881 2.510387 21 22 23 21 H 0.000000 22 H 1.759936 0.000000 23 H 2.508092 2.531841 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0721049 1.1451231 1.0367840 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7746570868 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.57D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000420 0.000000 -0.001238 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586336722 A.U. after 10 cycles NFock= 10 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.67D-02 8.75D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-02 6.40D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.14D-07 9.76D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.08D-10 2.52D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.73D-13 5.08D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.87D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 379 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172493 -0.000004801 -0.000084620 2 6 -0.000171981 0.000005627 -0.000084337 3 6 -0.000054451 -0.000019321 -0.000084777 4 6 0.000117634 -0.000052163 0.000320134 5 6 0.000117951 0.000052612 0.000320580 6 1 -0.000005278 0.000001623 -0.000008635 7 1 -0.000005349 -0.000001511 -0.000008673 8 8 -0.000033581 0.000390924 0.001451301 9 8 -0.000034036 -0.000392058 0.001454448 10 6 -0.000054906 0.000019610 -0.000085326 11 1 -0.000008630 0.000001723 -0.000005860 12 6 0.000052093 -0.000001160 -0.000226733 13 1 0.000000452 -0.000000520 -0.000025970 14 1 0.000011709 0.000000038 -0.000018965 15 6 0.000051831 0.000000590 -0.000225554 16 6 0.000607974 -0.000000058 -0.001864404 17 1 0.000093064 -0.000000022 -0.000834785 18 1 -0.000654350 0.000000159 -0.000020026 19 1 0.000069502 0.000004512 0.000041309 20 1 0.000069357 -0.000004452 0.000041212 21 1 0.000000469 0.000000563 -0.000025715 22 1 0.000011560 -0.000000220 -0.000018823 23 1 -0.000008541 -0.000001696 -0.000005783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864404 RMS 0.000380067 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= -0.0001099913 Current lowest Hessian eigenvalue = 0.0001485149 Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001035 at pt 12 Maximum DWI gradient std dev = 0.121760419 at pt 47 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 = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 6.88460 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798207 0.668499 1.438709 2 6 0 -0.798322 -0.669002 1.438453 3 6 0 -0.794180 -1.295098 0.062943 4 6 0 0.448651 -0.777187 -0.698572 5 6 0 0.448701 0.777343 -0.698360 6 1 0 -0.784807 -1.277805 2.337961 7 1 0 -0.784598 1.276954 2.338452 8 8 0 1.646642 -1.142976 -0.020288 9 8 0 1.646809 1.142888 -0.020155 10 6 0 -0.794010 1.295126 0.063440 11 1 0 -0.779659 2.388507 0.099425 12 6 0 -2.036524 0.778195 -0.716897 13 1 0 -2.943612 1.169684 -0.246897 14 1 0 -2.016065 1.168268 -1.742593 15 6 0 -2.036580 -0.777694 -0.717264 16 6 0 2.469025 -0.000113 0.070102 17 1 0 2.973053 -0.000214 1.043841 18 1 0 3.219650 -0.000115 -0.741667 19 1 0 0.460540 1.182148 -1.721107 20 1 0 0.460604 -1.181717 -1.721428 21 1 0 -2.943747 -1.169341 -0.247549 22 1 0 -2.016043 -1.167282 -1.743143 23 1 0 -0.779985 -2.388495 0.098506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337501 0.000000 3 C 2.397595 1.511304 0.000000 4 C 2.865769 2.476595 1.546857 0.000000 5 C 2.476629 2.865825 2.533643 1.554530 0.000000 6 H 2.144046 1.086250 2.275103 3.315504 3.868387 7 H 1.086250 2.144045 3.434164 3.868321 3.315549 8 O 3.374523 2.886248 2.446973 1.424448 2.362724 9 O 2.886423 3.374782 3.450958 2.362736 1.424447 10 C 1.511305 2.397598 2.590224 2.533643 1.546858 11 H 2.180012 3.337920 3.683814 3.488146 2.177424 12 C 2.488393 2.876292 2.539708 2.931833 2.485294 13 H 2.774025 3.289899 3.284997 3.937228 3.444639 14 H 3.442910 3.870079 3.289549 3.309018 2.705238 15 C 2.876328 2.488416 1.555632 2.485302 2.931744 16 C 3.604849 3.604907 3.510776 2.297089 2.297103 17 H 3.850390 3.850489 4.102552 3.164221 3.164208 18 H 4.619986 4.620004 4.293625 2.878218 2.878277 19 H 3.439872 3.872249 3.300592 2.210139 1.100009 20 H 3.872256 3.439857 2.184335 1.100010 2.210141 21 H 3.290055 2.774129 2.175514 3.444644 3.937196 22 H 3.870065 3.442918 2.184316 2.705184 3.308791 23 H 3.337917 2.180012 1.094067 2.177428 3.488151 6 7 8 9 10 6 H 0.000000 7 H 2.554759 0.000000 8 O 3.389906 4.163009 0.000000 9 O 4.163319 3.390095 2.285864 0.000000 10 C 3.434167 2.275104 3.450816 2.446991 0.000000 11 H 4.295686 2.499764 4.286331 2.730130 1.094067 12 C 3.889228 3.339346 4.212110 3.766350 1.555630 13 H 4.163188 3.369996 5.144917 4.596096 2.175508 14 H 4.914284 4.264182 4.660858 4.047725 2.184323 15 C 3.339379 3.889272 3.766342 4.212120 2.539697 16 C 4.166906 4.166818 1.410894 1.410900 3.510710 17 H 4.174745 4.174579 2.048815 2.048827 4.102420 18 H 5.210785 5.210762 2.073855 2.073853 4.293636 19 H 4.906964 4.247279 3.115417 2.074129 2.184324 20 H 4.247225 4.906955 2.074141 3.115317 3.300690 21 H 3.370112 4.163374 4.596087 5.145029 3.285069 22 H 4.264220 4.914282 4.047725 4.660693 3.289462 23 H 2.499763 4.295683 2.730192 4.286500 3.683814 11 12 13 14 15 11 H 0.000000 12 C 2.199817 0.000000 13 H 2.507621 1.094062 0.000000 14 H 2.531938 1.097555 1.759958 0.000000 15 C 3.503093 1.555889 2.199144 2.199656 0.000000 16 C 4.032408 4.639515 5.546671 4.976646 4.639511 17 H 4.547609 5.366747 6.167786 5.832740 5.366786 18 H 4.733648 5.313544 6.292776 5.457076 5.313491 19 H 2.511520 2.721571 3.709677 2.476737 3.329308 20 H 4.195265 3.329562 4.392267 3.414200 2.721674 21 H 4.178750 2.199145 2.339025 2.925776 1.094062 22 H 4.191340 2.199655 2.925841 2.335549 1.097556 23 H 4.777002 3.503098 4.178662 4.191431 2.199816 16 17 18 19 20 16 C 0.000000 17 H 1.096454 0.000000 18 H 1.105626 1.802457 0.000000 19 H 2.939419 3.918627 3.157489 0.000000 20 H 2.939307 3.918554 3.157286 2.363865 0.000000 21 H 5.546720 6.167907 6.292751 4.392044 3.709728 22 H 4.976543 5.832702 5.456897 3.413762 2.476784 23 H 4.032524 4.547840 4.733639 4.195162 2.511480 21 22 23 21 H 0.000000 22 H 1.759955 0.000000 23 H 2.507580 2.531970 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0741700 1.1449342 1.0365209 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.8628558392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.55D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000331 0.000000 -0.001245 Rot= 1.000000 0.000000 -0.000300 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586603790 A.U. after 10 cycles NFock= 10 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.68D-02 9.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-02 6.48D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.10D-07 9.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.10D-10 2.55D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.72D-13 4.97D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 379 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289083 -0.000003871 -0.000020056 2 6 -0.000288623 0.000004711 -0.000019775 3 6 -0.000052891 -0.000021694 -0.000014152 4 6 0.000103618 -0.000048316 0.000373202 5 6 0.000103900 0.000048647 0.000373642 6 1 -0.000027088 0.000000858 -0.000001523 7 1 -0.000027151 -0.000000746 -0.000001564 8 8 0.000109206 0.000377162 0.001202115 9 8 0.000108675 -0.000378376 0.001205158 10 6 -0.000053315 0.000021958 -0.000014714 11 1 -0.000008659 0.000001897 0.000000254 12 6 0.000100396 0.000000591 -0.000243063 13 1 0.000002093 -0.000000639 -0.000033323 14 1 0.000022274 0.000000013 -0.000019630 15 6 0.000100221 -0.000001084 -0.000242035 16 6 0.000561263 0.000000040 -0.001793681 17 1 0.000037974 0.000000004 -0.000820305 18 1 -0.000635971 0.000000170 0.000037517 19 1 0.000058814 0.000003723 0.000042155 20 1 0.000058670 -0.000003670 0.000042060 21 1 0.000002102 0.000000670 -0.000033103 22 1 0.000022158 -0.000000174 -0.000019514 23 1 -0.000008582 -0.000001872 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793681 RMS 0.000350007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001004 at pt 24 Maximum DWI gradient std dev = 0.129903566 at pt 47 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 7.14994 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802446 0.668460 1.438893 2 6 0 -0.802555 -0.668952 1.438641 3 6 0 -0.794814 -1.295441 0.063286 4 6 0 0.449981 -0.777722 -0.694018 5 6 0 0.450034 0.777880 -0.693801 6 1 0 -0.790226 -1.277651 2.338205 7 1 0 -0.790027 1.276816 2.338689 8 8 0 1.645830 -1.141074 -0.009703 9 8 0 1.645991 1.140978 -0.009540 10 6 0 -0.794649 1.295472 0.063776 11 1 0 -0.780984 2.388865 0.100000 12 6 0 -2.034938 0.778203 -0.720035 13 1 0 -2.943235 1.169602 -0.252299 14 1 0 -2.011914 1.168266 -1.745679 15 6 0 -2.034997 -0.777708 -0.720390 16 6 0 2.473401 -0.000114 0.046785 17 1 0 3.015795 -0.000225 0.999073 18 1 0 3.189906 -0.000100 -0.795657 19 1 0 0.466459 1.182374 -1.716710 20 1 0 0.466502 -1.181933 -1.717038 21 1 0 -2.943367 -1.169254 -0.252921 22 1 0 -2.011908 -1.167303 -1.746211 23 1 0 -0.781299 -2.388850 0.099093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337412 0.000000 3 C 2.397761 1.511340 0.000000 4 C 2.865192 2.475664 1.546304 0.000000 5 C 2.475695 2.865242 2.534066 1.555602 0.000000 6 H 2.143889 1.086224 2.274993 3.313974 3.867366 7 H 1.086225 2.143888 3.434238 3.867306 3.314013 8 O 3.371483 2.883607 2.446610 1.424910 2.362267 9 O 2.883760 3.371713 3.449488 2.362278 1.424909 10 C 1.511341 2.397765 2.590913 2.534065 1.546305 11 H 2.180113 3.338064 3.684516 3.488985 2.177337 12 C 2.488383 2.876266 2.539980 2.931962 2.485110 13 H 2.773852 3.289691 3.285079 3.937143 3.444218 14 H 3.442981 3.870117 3.289915 3.309650 2.705556 15 C 2.876297 2.488404 1.555715 2.485117 2.931883 16 C 3.621619 3.621670 3.515590 2.290784 2.290799 17 H 3.901223 3.901309 4.132072 3.170877 3.170867 18 H 4.623750 4.623765 4.277112 2.849951 2.850005 19 H 3.439776 3.872215 3.301328 2.210916 1.100104 20 H 3.872220 3.439763 2.184802 1.100105 2.210917 21 H 3.289828 2.773943 2.175360 3.444223 3.937115 22 H 3.870105 3.442988 2.184495 2.705509 3.309450 23 H 3.338062 2.180112 1.094079 2.177340 3.488989 6 7 8 9 10 6 H 0.000000 7 H 2.554467 0.000000 8 O 3.386103 4.158670 0.000000 9 O 4.158946 3.386268 2.282052 0.000000 10 C 3.434241 2.274994 3.449361 2.446623 0.000000 11 H 4.295695 2.499693 4.285083 2.731195 1.094079 12 C 3.889560 3.339792 4.211443 3.766383 1.555713 13 H 4.163557 3.370611 5.143694 4.595731 2.175354 14 H 4.914584 4.264604 4.661089 4.049097 2.184500 15 C 3.339821 3.889599 3.766377 4.211452 2.539971 16 C 4.187359 4.187283 1.410622 1.410628 3.515534 17 H 4.232126 4.231984 2.048406 2.048416 4.131960 18 H 5.224432 5.224415 2.074541 2.074540 4.277127 19 H 4.906457 4.246639 3.114996 2.075437 2.184792 20 H 4.246590 4.906449 2.075446 3.114909 3.301415 21 H 3.370712 4.163721 4.595724 5.143793 3.285142 22 H 4.264638 4.914582 4.049098 4.660945 3.289838 23 H 2.499693 4.295692 2.731252 4.285233 3.684516 11 12 13 14 15 11 H 0.000000 12 C 2.199794 0.000000 13 H 2.507199 1.094062 0.000000 14 H 2.532110 1.097554 1.759984 0.000000 15 C 3.503252 1.555911 2.199096 2.199674 0.000000 16 C 4.037459 4.638848 5.549561 4.969516 4.638843 17 H 4.575108 5.391770 6.200360 5.846100 5.391802 18 H 4.719886 5.283036 6.267285 5.415399 5.282987 19 H 2.512404 2.722812 3.710886 2.478582 3.330444 20 H 4.196243 3.330669 4.393346 3.415670 2.722904 21 H 4.178596 2.199097 2.338856 2.925736 1.094062 22 H 4.191659 2.199673 2.925793 2.335569 1.097554 23 H 4.777716 3.503257 4.178520 4.191739 2.199793 16 17 18 19 20 16 C 0.000000 17 H 1.095921 0.000000 18 H 1.105933 1.803156 0.000000 19 H 2.921645 3.908085 3.108657 0.000000 20 H 2.921543 3.908015 3.108472 2.364307 0.000000 21 H 5.549603 6.200462 6.267258 4.393148 3.710931 22 H 4.969423 5.846063 5.415237 3.415283 2.478626 23 H 4.037558 4.575305 4.719871 4.196152 2.512368 21 22 23 21 H 0.000000 22 H 1.759982 0.000000 23 H 2.507163 2.532138 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0755938 1.1443845 1.0361210 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9073758379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.54D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000247 0.000000 -0.001240 Rot= 1.000000 0.000000 -0.000277 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586842595 A.U. after 10 cycles NFock= 10 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.68D-02 9.37D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-02 6.41D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.07D-07 9.84D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.14D-10 2.58D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.73D-13 4.96D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 379 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351045 -0.000001992 0.000032885 2 6 -0.000350632 0.000002810 0.000033153 3 6 -0.000048593 -0.000021358 0.000043446 4 6 0.000081512 -0.000040884 0.000384597 5 6 0.000081762 0.000041144 0.000385041 6 1 -0.000041190 0.000000755 0.000002884 7 1 -0.000041248 -0.000000653 0.000002839 8 8 0.000222199 0.000340186 0.000898340 9 8 0.000221703 -0.000341419 0.000901159 10 6 -0.000048981 0.000021596 0.000042913 11 1 -0.000008036 0.000001812 0.000005032 12 6 0.000131913 0.000002380 -0.000237789 13 1 0.000003936 -0.000000855 -0.000037292 14 1 0.000029314 -0.000000213 -0.000017835 15 6 0.000131790 -0.000002812 -0.000236891 16 6 0.000487291 0.000000110 -0.001573687 17 1 -0.000027431 0.000000027 -0.000769523 18 1 -0.000590209 0.000000169 0.000110810 19 1 0.000045448 0.000002818 0.000039869 20 1 0.000045310 -0.000002770 0.000039776 21 1 0.000003936 0.000000875 -0.000037098 22 1 0.000029220 0.000000068 -0.000017741 23 1 -0.000007969 -0.000001793 0.000005112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573687 RMS 0.000303400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000911 at pt 32 Maximum DWI gradient std dev = 0.144432020 at pt 47 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 = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 7.41530 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808166 0.668429 1.439841 2 6 0 -0.808269 -0.668909 1.439592 3 6 0 -0.795475 -1.295831 0.064459 4 6 0 0.451211 -0.778271 -0.688672 5 6 0 0.451268 0.778433 -0.688449 6 1 0 -0.798671 -1.277496 2.339246 7 1 0 -0.798482 1.276679 2.339722 8 8 0 1.646074 -1.139179 -0.000505 9 8 0 1.646227 1.139072 -0.000309 10 6 0 -0.795315 1.295865 0.064941 11 1 0 -0.782403 2.389268 0.101432 12 6 0 -2.032680 0.778223 -0.723578 13 1 0 -2.942681 1.169522 -0.259091 14 1 0 -2.005976 1.168269 -1.749136 15 6 0 -2.032741 -0.777735 -0.723920 16 6 0 2.477448 -0.000114 0.023078 17 1 0 3.056536 -0.000237 0.952898 18 1 0 3.159258 -0.000082 -0.847999 19 1 0 0.471315 1.182394 -1.711600 20 1 0 0.471335 -1.181942 -1.711937 21 1 0 -2.942810 -1.169168 -0.259680 22 1 0 -2.005986 -1.167331 -1.749648 23 1 0 -0.782706 -2.389250 0.100539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337338 0.000000 3 C 2.397948 1.511353 0.000000 4 C 2.865229 2.475431 1.545736 0.000000 5 C 2.475458 2.865273 2.534523 1.556705 0.000000 6 H 2.143745 1.086207 2.274863 3.313565 3.867315 7 H 1.086208 2.143744 3.434332 3.867263 3.313600 8 O 3.371251 2.884239 2.447431 1.425316 2.361793 9 O 2.884368 3.371448 3.448892 2.361803 1.425315 10 C 1.511353 2.397951 2.591695 2.534522 1.545737 11 H 2.180204 3.338232 3.685307 3.489896 2.177302 12 C 2.488347 2.876227 2.540350 2.931486 2.484196 13 H 2.773737 3.289539 3.285292 3.936616 3.443282 14 H 3.442987 3.870105 3.290323 3.309286 2.704640 15 C 2.876254 2.488365 1.555889 2.484202 2.931419 16 C 3.639976 3.640019 3.520315 2.284240 2.284254 17 H 3.952233 3.952305 4.160033 3.176131 3.176125 18 H 4.628344 4.628356 4.260452 2.822141 2.822190 19 H 3.439885 3.872295 3.301627 2.211560 1.100193 20 H 3.872299 3.439873 2.184802 1.100194 2.211561 21 H 3.289656 2.773815 2.175353 3.443286 3.936592 22 H 3.870094 3.442994 2.184682 2.704599 3.309114 23 H 3.338229 2.180204 1.094089 2.177305 3.489901 6 7 8 9 10 6 H 0.000000 7 H 2.554175 0.000000 8 O 3.386789 4.157990 0.000000 9 O 4.158226 3.386928 2.278251 0.000000 10 C 3.434335 2.274863 3.448783 2.447442 0.000000 11 H 4.295723 2.499611 4.284604 2.733420 1.094089 12 C 3.889685 3.339986 4.210997 3.766654 1.555888 13 H 4.163655 3.370890 5.143310 4.596300 2.175348 14 H 4.914694 4.264804 4.660418 4.049423 2.184687 15 C 3.340011 3.889719 3.766650 4.211005 2.540342 16 C 4.210617 4.210553 1.410393 1.410398 3.520269 17 H 4.291384 4.291266 2.048309 2.048317 4.159941 18 H 5.239801 5.239789 2.074973 2.074974 4.260468 19 H 4.906452 4.246703 3.114098 2.076249 2.184795 20 H 4.246661 4.906444 2.076256 3.114024 3.301701 21 H 3.370976 4.163796 4.596295 5.143394 3.285346 22 H 4.264833 4.914692 4.049424 4.660294 3.290257 23 H 2.499612 4.295721 2.733470 4.284733 3.685308 11 12 13 14 15 11 H 0.000000 12 C 2.199841 0.000000 13 H 2.506902 1.094059 0.000000 14 H 2.532305 1.097551 1.760016 0.000000 15 C 3.503493 1.555959 2.199061 2.199708 0.000000 16 C 4.042514 4.637301 5.552069 4.960540 4.637295 17 H 4.601324 5.414490 6.231201 5.856229 5.414514 18 H 4.706071 5.251425 6.240869 5.371846 5.251380 19 H 2.513054 2.722046 3.710164 2.477615 3.329852 20 H 4.196869 3.330044 4.392682 3.414959 2.722124 21 H 4.178544 2.199062 2.338690 2.925705 1.094059 22 H 4.192022 2.199708 2.925755 2.335600 1.097551 23 H 4.778518 3.503497 4.178478 4.192091 2.199841 16 17 18 19 20 16 C 0.000000 17 H 1.095403 0.000000 18 H 1.106183 1.803825 0.000000 19 H 2.903792 3.896349 3.060898 0.000000 20 H 2.903702 3.896285 3.060737 2.364336 0.000000 21 H 5.552102 6.231284 6.240843 4.392513 3.710203 22 H 4.960457 5.856193 5.371702 3.414627 2.477651 23 H 4.042595 4.601487 4.706052 4.196791 2.513022 21 22 23 21 H 0.000000 22 H 1.760014 0.000000 23 H 2.506872 2.532329 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0763118 1.1434748 1.0355833 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9053283907 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.55D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000162 0.000000 -0.001219 Rot= 1.000000 0.000000 -0.000248 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587039058 A.U. after 10 cycles NFock= 10 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.68D-02 9.43D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-02 6.32D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.05D-07 9.82D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-10 2.60D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.75D-13 4.97D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 378 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356738 0.000000738 0.000068208 2 6 -0.000356375 0.000000019 0.000068453 3 6 -0.000041294 -0.000017743 0.000081517 4 6 0.000055492 -0.000029359 0.000350397 5 6 0.000055706 0.000029574 0.000350841 6 1 -0.000046890 0.000001270 0.000004223 7 1 -0.000046942 -0.000001187 0.000004174 8 8 0.000295569 0.000283355 0.000572672 9 8 0.000295184 -0.000284546 0.000575152 10 6 -0.000041632 0.000017947 0.000081051 11 1 -0.000006696 0.000001432 0.000007933 12 6 0.000140818 0.000004309 -0.000207375 13 1 0.000006062 -0.000001209 -0.000036812 14 1 0.000031388 -0.000000683 -0.000013135 15 6 0.000140721 -0.000004673 -0.000206606 16 6 0.000399062 0.000000160 -0.001232386 17 1 -0.000098282 0.000000048 -0.000685328 18 1 -0.000517108 0.000000157 0.000190784 19 1 0.000030682 0.000002102 0.000034008 20 1 0.000030556 -0.000002059 0.000033922 21 1 0.000006047 0.000001218 -0.000036638 22 1 0.000031308 0.000000551 -0.000013066 23 1 -0.000006640 -0.000001421 0.000008009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232386 RMS 0.000244642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000796 at pt 47 Maximum DWI gradient std dev = 0.170076695 at pt 70 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 7.68064 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815474 0.668409 1.441642 2 6 0 -0.815570 -0.668874 1.441398 3 6 0 -0.796156 -1.296252 0.066560 4 6 0 0.452292 -0.778811 -0.682586 5 6 0 0.452353 0.778976 -0.682355 6 1 0 -0.810442 -1.277350 2.341155 7 1 0 -0.810265 1.276555 2.341622 8 8 0 1.647421 -1.137376 0.007010 9 8 0 1.647565 1.137256 0.007244 10 6 0 -0.796004 1.296290 0.067034 11 1 0 -0.783888 2.389700 0.103813 12 6 0 -2.029690 0.778259 -0.727497 13 1 0 -2.941925 1.169449 -0.267337 14 1 0 -1.998091 1.168273 -1.752923 15 6 0 -2.029753 -0.777778 -0.727824 16 6 0 2.481262 -0.000114 -0.000721 17 1 0 3.094738 -0.000249 0.906180 18 1 0 3.128654 -0.000061 -0.897898 19 1 0 0.474786 1.182171 -1.705851 20 1 0 0.474779 -1.181705 -1.706200 21 1 0 -2.942050 -1.169088 -0.267889 22 1 0 -1.998120 -1.167363 -1.753411 23 1 0 -0.784177 -2.389677 0.102937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337283 0.000000 3 C 2.398148 1.511343 0.000000 4 C 2.866011 2.476059 1.545183 0.000000 5 C 2.476080 2.866047 2.534999 1.557786 0.000000 6 H 2.143625 1.086201 2.274718 3.314521 3.868429 7 H 1.086201 2.143625 3.434449 3.868386 3.314548 8 O 3.374149 2.888475 2.449461 1.425638 2.361317 9 O 2.888577 3.374306 3.449240 2.361325 1.425638 10 C 1.511344 2.398151 2.592542 2.534998 1.545184 11 H 2.180281 3.338415 3.686161 3.490849 2.177335 12 C 2.488283 2.876176 2.540812 2.930310 2.482454 13 H 2.773705 3.289466 3.285649 3.935588 3.441777 14 H 3.442918 3.870032 3.290752 3.307738 2.702285 15 C 2.876197 2.488297 1.556157 2.482458 2.930256 16 C 3.660028 3.660062 3.525049 2.277724 2.277735 17 H 4.002947 4.003002 4.186125 3.180071 3.180068 18 H 4.634269 4.634277 4.244341 2.795662 2.795701 19 H 3.440267 3.872540 3.301412 2.212019 1.100279 20 H 3.872542 3.440257 2.184279 1.100280 2.212019 21 H 3.289562 2.773768 2.175520 3.441780 3.935569 22 H 3.870023 3.442923 2.184863 2.702251 3.307599 23 H 3.338413 2.180281 1.094096 2.177337 3.490853 6 7 8 9 10 6 H 0.000000 7 H 2.553905 0.000000 8 O 3.392480 4.161454 0.000000 9 O 4.161642 3.392588 2.274632 0.000000 10 C 3.434452 2.274719 3.449153 2.449468 0.000000 11 H 4.295773 2.499516 4.284963 2.736769 1.094096 12 C 3.889566 3.339879 4.210737 3.767085 1.556155 13 H 4.163445 3.370773 5.143812 4.597809 2.175516 14 H 4.914576 4.264734 4.658663 4.048451 2.184867 15 C 3.339899 3.889593 3.767082 4.210742 2.540806 16 C 4.236866 4.236816 1.410218 1.410222 3.525014 17 H 4.352076 4.351985 2.048485 2.048491 4.186054 18 H 5.257320 5.257312 2.075186 2.075187 4.244356 19 H 4.907068 4.247624 3.112759 2.076566 2.184274 20 H 4.247591 4.907061 2.076570 3.112700 3.301470 21 H 3.370843 4.163559 4.597806 5.143879 3.285693 22 H 4.264757 4.914574 4.048451 4.658562 3.290698 23 H 2.499516 4.295771 2.736810 4.285066 3.686161 11 12 13 14 15 11 H 0.000000 12 C 2.199965 0.000000 13 H 2.506769 1.094052 0.000000 14 H 2.532517 1.097546 1.760054 0.000000 15 C 3.503815 1.556037 2.199044 2.199760 0.000000 16 C 4.047635 4.634950 5.554270 4.949742 4.634943 17 H 4.625948 5.434587 6.259923 5.862864 5.434605 18 H 4.692800 5.219515 6.214281 5.327250 5.219477 19 H 2.513419 2.718956 3.707209 2.473364 3.327259 20 H 4.197062 3.327414 4.390001 3.411695 2.719018 21 H 4.178612 2.199045 2.338537 2.925686 1.094051 22 H 4.192415 2.199759 2.925726 2.335636 1.097546 23 H 4.779378 3.503818 4.178559 4.192471 2.199964 16 17 18 19 20 16 C 0.000000 17 H 1.094908 0.000000 18 H 1.106365 1.804397 0.000000 19 H 2.886384 3.883938 3.015540 0.000000 20 H 2.886311 3.883884 3.015409 2.363876 0.000000 21 H 5.554295 6.259986 6.214257 4.389866 3.707238 22 H 4.949673 5.862831 5.327130 3.411428 2.473391 23 H 4.047697 4.626073 4.692780 4.196999 2.513393 21 22 23 21 H 0.000000 22 H 1.760052 0.000000 23 H 2.506744 2.532536 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0762393 1.1421605 1.0348729 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.8479290807 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.56D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000072 0.000000 -0.001178 Rot= 1.000000 0.000000 -0.000215 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587181921 A.U. after 10 cycles NFock= 10 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.67D-02 9.46D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-02 6.23D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.03D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.04D-07 9.86D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.23D-10 2.62D-06. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.78D-13 5.20D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 378 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295449 0.000004030 0.000076524 2 6 -0.000295149 -0.000003398 0.000076728 3 6 -0.000031096 -0.000011004 0.000089624 4 6 0.000029999 -0.000015166 0.000268094 5 6 0.000030167 0.000015340 0.000268515 6 1 -0.000041933 0.000002687 0.000001151 7 1 -0.000041977 -0.000002626 0.000001102 8 8 0.000312978 0.000212269 0.000269015 9 8 0.000312783 -0.000213349 0.000271017 10 6 -0.000031371 0.000011170 0.000089240 11 1 -0.000004682 0.000000794 0.000008076 12 6 0.000119750 0.000006381 -0.000150169 13 1 0.000008544 -0.000001782 -0.000030785 14 1 0.000026705 -0.000001447 -0.000005210 15 6 0.000119667 -0.000006661 -0.000149541 16 6 0.000302152 0.000000191 -0.000799916 17 1 -0.000166246 0.000000071 -0.000567193 18 1 -0.000419905 0.000000139 0.000261956 19 1 0.000017335 0.000001539 0.000024752 20 1 0.000017228 -0.000001500 0.000024681 21 1 0.000008505 0.000001779 -0.000030629 22 1 0.000026637 0.000001331 -0.000005174 23 1 -0.000004641 -0.000000788 0.000008142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799916 RMS 0.000178194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000829 at pt 13 Maximum DWI gradient std dev = 0.217330365 at pt 69 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 7.94591 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824493 0.668402 1.444384 2 6 0 -0.824579 -0.668847 1.444146 3 6 0 -0.796839 -1.296685 0.069689 4 6 0 0.453178 -0.779306 -0.675867 5 6 0 0.453245 0.779476 -0.675625 6 1 0 -0.825915 -1.277228 2.343990 7 1 0 -0.825756 1.276463 2.344445 8 8 0 1.649915 -1.135765 0.012483 9 8 0 1.650047 1.135628 0.012770 10 6 0 -0.796695 1.296728 0.070151 11 1 0 -0.785387 2.390141 0.107235 12 6 0 -2.025931 0.778310 -0.731700 13 1 0 -2.940927 1.169389 -0.276989 14 1 0 -1.988186 1.168270 -1.756930 15 6 0 -2.025998 -0.777840 -0.732005 16 6 0 2.484991 -0.000114 -0.024224 17 1 0 3.129713 -0.000265 0.860155 18 1 0 3.099397 -0.000033 -0.944430 19 1 0 0.476528 1.181668 -1.699587 20 1 0 0.476482 -1.181181 -1.699954 21 1 0 -2.941048 -1.169019 -0.277489 22 1 0 -1.988243 -1.167400 -1.757387 23 1 0 -0.785657 -2.390112 0.106382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337250 0.000000 3 C 2.398357 1.511318 0.000000 4 C 2.867712 2.477766 1.544694 0.000000 5 C 2.477779 2.867735 2.535478 1.558782 0.000000 6 H 2.143542 1.086208 2.274570 3.317160 3.870964 7 H 1.086209 2.143541 3.434594 3.870936 3.317177 8 O 3.380541 2.896687 2.452707 1.425857 2.360860 9 O 2.896751 3.380642 3.450599 2.360865 1.425857 10 C 1.511318 2.398359 2.593413 2.535477 1.544695 11 H 2.180339 3.338604 3.687034 3.491802 2.177457 12 C 2.488146 2.876076 2.541357 2.928355 2.479810 13 H 2.773699 3.289430 3.286155 3.934014 3.439672 14 H 3.442741 3.869867 3.291177 3.304846 2.698327 15 C 2.876091 2.488156 1.556517 2.479812 2.928320 16 C 3.681903 3.681925 3.529919 2.271573 2.271581 17 H 4.052677 4.052712 4.209911 3.182783 3.182782 18 H 4.642215 4.642219 4.229705 2.771618 2.771645 19 H 3.441025 3.873028 3.300611 2.212231 1.100363 20 H 3.873029 3.441019 2.183192 1.100363 2.212231 21 H 3.289493 2.773741 2.175882 3.439673 3.934001 22 H 3.869861 3.442744 2.185032 2.698303 3.304754 23 H 3.338603 2.180340 1.094100 2.177458 3.491805 6 7 8 9 10 6 H 0.000000 7 H 2.553691 0.000000 8 O 3.403774 4.169633 0.000000 9 O 4.169754 3.403842 2.271392 0.000000 10 C 3.434596 2.274570 3.450543 2.452711 0.000000 11 H 4.295848 2.499404 4.286220 2.741179 1.094100 12 C 3.889106 3.339348 4.210621 3.767588 1.556516 13 H 4.162781 3.370064 5.145226 4.600232 2.175879 14 H 4.914151 4.264298 4.655661 4.045942 2.185035 15 C 3.339361 3.889124 3.767586 4.210624 2.541352 16 C 4.266329 4.266297 1.410107 1.410110 3.529897 17 H 4.413547 4.413489 2.048832 2.048836 4.209867 18 H 5.277596 5.277591 2.075227 2.075229 4.229716 19 H 4.908467 4.249604 3.111031 2.076399 2.183188 20 H 4.249582 4.908462 2.076402 3.110993 3.300649 21 H 3.370111 4.162857 4.600231 5.145269 3.286185 22 H 4.264313 4.914150 4.045940 4.655593 3.291141 23 H 2.499405 4.295847 2.741207 4.286287 3.687034 11 12 13 14 15 11 H 0.000000 12 C 2.200172 0.000000 13 H 2.506834 1.094039 0.000000 14 H 2.532747 1.097538 1.760097 0.000000 15 C 3.504217 1.556150 2.199053 2.199828 0.000000 16 C 4.052897 4.631942 5.556277 4.937278 4.631936 17 H 4.648542 5.451683 6.286005 5.865791 5.451693 18 H 4.680863 5.188454 6.188581 5.282859 5.188428 19 H 2.513452 2.713265 3.701747 2.465418 3.322427 20 H 4.196735 3.322528 4.385053 3.405548 2.713304 21 H 4.178816 2.199053 2.338408 2.925681 1.094039 22 H 4.192824 2.199827 2.925707 2.335669 1.097538 23 H 4.780252 3.504220 4.178780 4.192861 2.200172 16 17 18 19 20 16 C 0.000000 17 H 1.094437 0.000000 18 H 1.106469 1.804840 0.000000 19 H 2.870083 3.871516 2.974243 0.000000 20 H 2.870034 3.871479 2.974157 2.362849 0.000000 21 H 5.556292 6.286045 6.188563 4.384965 3.701765 22 H 4.937230 5.865766 5.282777 3.405372 2.465433 23 H 4.052936 4.648620 4.680847 4.196695 2.513435 21 22 23 21 H 0.000000 22 H 1.760096 0.000000 23 H 2.506817 2.532760 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0753140 1.1403825 1.0339365 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7242678067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.59D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000024 0.000000 -0.001107 Rot= 1.000000 0.000000 -0.000179 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587262921 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.66D-02 9.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-02 6.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-04 1.90D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.05D-07 9.95D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.29D-10 2.63D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.82D-13 5.41D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 379 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152501 0.000008095 0.000046889 2 6 -0.000152302 -0.000007675 0.000047030 3 6 -0.000018877 -0.000002127 0.000055585 4 6 0.000010276 -0.000000862 0.000139178 5 6 0.000010371 0.000000979 0.000139539 6 1 -0.000022966 0.000005439 -0.000008041 7 1 -0.000022997 -0.000005409 -0.000008087 8 8 0.000256348 0.000136692 0.000039888 9 8 0.000256476 -0.000137600 0.000041161 10 6 -0.000019066 0.000002245 0.000055315 11 1 -0.000002197 -0.000000009 0.000004442 12 6 0.000061090 0.000008369 -0.000067697 13 1 0.000011151 -0.000002626 -0.000018350 14 1 0.000013544 -0.000002486 0.000005715 15 6 0.000061033 -0.000008516 -0.000067273 16 6 0.000194802 0.000000230 -0.000312364 17 1 -0.000216294 0.000000102 -0.000420789 18 1 -0.000307435 0.000000124 0.000309895 19 1 0.000008619 0.000001351 0.000013019 20 1 0.000008546 -0.000001319 0.000012981 21 1 0.000011065 0.000002599 -0.000018215 22 1 0.000013492 0.000002392 0.000005688 23 1 -0.000002178 0.000000012 0.000004489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420789 RMS 0.000110276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000594 at pt 13 Maximum DWI gradient std dev = 0.330727255 at pt 181 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 = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 8.21115 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -500.490587 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.09668 -8.21115 2 -0.09660 -7.94591 3 -0.09645 -7.68064 4 -0.09626 -7.41530 5 -0.09602 -7.14994 6 -0.09575 -6.88460 7 -0.09547 -6.61939 8 -0.09519 -6.35454 9 -0.09491 -6.09140 10 -0.09455 -5.83591 11 -0.09383 -5.57328 12 -0.09257 -5.30919 13 -0.09059 -5.04482 14 -0.08776 -4.77991 15 -0.08399 -4.51465 16 -0.07936 -4.24921 17 -0.07395 -3.98370 18 -0.06793 -3.71816 19 -0.06144 -3.45259 20 -0.05464 -3.18702 21 -0.04769 -2.92145 22 -0.04072 -2.65587 23 -0.03389 -2.39029 24 -0.02735 -2.12470 25 -0.02123 -1.85912 26 -0.01568 -1.59353 27 -0.01085 -1.32795 28 -0.00685 -1.06236 29 -0.00376 -0.79677 30 -0.00161 -0.53119 31 -0.00038 -0.26564 32 0.00000 0.00000 33 -0.00034 0.26563 34 -0.00126 0.53117 35 -0.00261 0.79674 36 -0.00425 1.06230 37 -0.00607 1.32787 38 -0.00798 1.59344 39 -0.00990 1.85900 40 -0.01179 2.12457 41 -0.01361 2.39014 42 -0.01534 2.65571 43 -0.01698 2.92128 44 -0.01851 3.18685 45 -0.01993 3.45242 46 -0.02125 3.71799 47 -0.02247 3.98356 48 -0.02360 4.24914 49 -0.02463 4.51471 50 -0.02559 4.78029 51 -0.02646 5.04586 52 -0.02727 5.31145 53 -0.02800 5.57703 54 -0.02868 5.84262 55 -0.02930 6.10821 56 -0.02987 6.37381 57 -0.03039 6.63941 58 -0.03087 6.90501 59 -0.03131 7.17062 60 -0.03171 7.43623 61 -0.03208 7.70184 62 -0.03242 7.96745 63 -0.03272 8.23307 64 -0.03300 8.49868 65 -0.03326 8.76429 66 -0.03348 9.02990 67 -0.03369 9.29552 68 -0.03388 9.56113 69 -0.03405 9.82674 70 -0.03420 10.09235 71 -0.03434 10.35796 72 -0.03447 10.62354 73 -0.03458 10.88905 74 -0.03468 11.15422 75 -0.03478 11.41837 76 -0.03489 11.68184 77 -0.03503 11.94639 78 -0.03521 12.21166 79 -0.03543 12.47714 80 -0.03569 12.74268 81 -0.03598 13.00825 82 -0.03628 13.27382 83 -0.03660 13.53940 84 -0.03691 13.80497 85 -0.03720 14.07052 86 -0.03747 14.33603 87 -0.03770 14.60143 88 -0.03789 14.86655 89 -0.03804 15.13121 90 -0.03817 15.39561 91 -0.03827 15.66047 92 -0.03835 15.92583 93 -0.03843 16.19136 94 -0.03849 16.45694 95 -0.03855 16.72251 96 -0.03860 16.98806 97 -0.03864 17.25358 98 -0.03868 17.51907 -------------------------------------------------------------------------- Total number of points: 97 Total number of gradient calculations: 98 Total number of Hessian calculations: 98 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824493 0.668402 1.444384 2 6 0 -0.824579 -0.668847 1.444146 3 6 0 -0.796839 -1.296685 0.069689 4 6 0 0.453178 -0.779306 -0.675867 5 6 0 0.453245 0.779476 -0.675625 6 1 0 -0.825915 -1.277228 2.343990 7 1 0 -0.825756 1.276463 2.344445 8 8 0 1.649915 -1.135765 0.012483 9 8 0 1.650047 1.135628 0.012770 10 6 0 -0.796695 1.296728 0.070151 11 1 0 -0.785387 2.390141 0.107235 12 6 0 -2.025931 0.778310 -0.731700 13 1 0 -2.940927 1.169389 -0.276989 14 1 0 -1.988186 1.168270 -1.756930 15 6 0 -2.025998 -0.777840 -0.732005 16 6 0 2.484991 -0.000114 -0.024224 17 1 0 3.129713 -0.000265 0.860155 18 1 0 3.099397 -0.000033 -0.944430 19 1 0 0.476528 1.181668 -1.699587 20 1 0 0.476482 -1.181181 -1.699954 21 1 0 -2.941048 -1.169019 -0.277489 22 1 0 -1.988243 -1.167400 -1.757387 23 1 0 -0.785657 -2.390112 0.106382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337250 0.000000 3 C 2.398357 1.511318 0.000000 4 C 2.867712 2.477766 1.544694 0.000000 5 C 2.477779 2.867735 2.535478 1.558782 0.000000 6 H 2.143542 1.086208 2.274570 3.317160 3.870964 7 H 1.086209 2.143541 3.434594 3.870936 3.317177 8 O 3.380541 2.896687 2.452707 1.425857 2.360860 9 O 2.896751 3.380642 3.450599 2.360865 1.425857 10 C 1.511318 2.398359 2.593413 2.535477 1.544695 11 H 2.180339 3.338604 3.687034 3.491802 2.177457 12 C 2.488146 2.876076 2.541357 2.928355 2.479810 13 H 2.773699 3.289430 3.286155 3.934014 3.439672 14 H 3.442741 3.869867 3.291177 3.304846 2.698327 15 C 2.876091 2.488156 1.556517 2.479812 2.928320 16 C 3.681903 3.681925 3.529919 2.271573 2.271581 17 H 4.052677 4.052712 4.209911 3.182783 3.182782 18 H 4.642215 4.642219 4.229705 2.771618 2.771645 19 H 3.441025 3.873028 3.300611 2.212231 1.100363 20 H 3.873029 3.441019 2.183192 1.100363 2.212231 21 H 3.289493 2.773741 2.175882 3.439673 3.934001 22 H 3.869861 3.442744 2.185032 2.698303 3.304754 23 H 3.338603 2.180340 1.094100 2.177458 3.491805 6 7 8 9 10 6 H 0.000000 7 H 2.553691 0.000000 8 O 3.403774 4.169633 0.000000 9 O 4.169754 3.403842 2.271392 0.000000 10 C 3.434596 2.274570 3.450543 2.452711 0.000000 11 H 4.295848 2.499404 4.286220 2.741179 1.094100 12 C 3.889106 3.339348 4.210621 3.767588 1.556516 13 H 4.162781 3.370064 5.145226 4.600232 2.175879 14 H 4.914151 4.264298 4.655661 4.045942 2.185035 15 C 3.339361 3.889124 3.767586 4.210624 2.541352 16 C 4.266329 4.266297 1.410107 1.410110 3.529897 17 H 4.413547 4.413489 2.048832 2.048836 4.209867 18 H 5.277596 5.277591 2.075227 2.075229 4.229716 19 H 4.908467 4.249604 3.111031 2.076399 2.183188 20 H 4.249582 4.908462 2.076402 3.110993 3.300649 21 H 3.370111 4.162857 4.600231 5.145269 3.286185 22 H 4.264313 4.914150 4.045940 4.655593 3.291141 23 H 2.499405 4.295847 2.741207 4.286287 3.687034 11 12 13 14 15 11 H 0.000000 12 C 2.200172 0.000000 13 H 2.506834 1.094039 0.000000 14 H 2.532747 1.097538 1.760097 0.000000 15 C 3.504217 1.556150 2.199053 2.199828 0.000000 16 C 4.052897 4.631942 5.556277 4.937278 4.631936 17 H 4.648542 5.451683 6.286005 5.865791 5.451693 18 H 4.680863 5.188454 6.188581 5.282859 5.188428 19 H 2.513452 2.713265 3.701747 2.465418 3.322427 20 H 4.196735 3.322528 4.385053 3.405548 2.713304 21 H 4.178816 2.199053 2.338408 2.925681 1.094039 22 H 4.192824 2.199827 2.925707 2.335669 1.097538 23 H 4.780252 3.504220 4.178780 4.192861 2.200172 16 17 18 19 20 16 C 0.000000 17 H 1.094437 0.000000 18 H 1.106469 1.804840 0.000000 19 H 2.870083 3.871516 2.974243 0.000000 20 H 2.870034 3.871479 2.974157 2.362849 0.000000 21 H 5.556292 6.286045 6.188563 4.384965 3.701765 22 H 4.937230 5.865766 5.282777 3.405372 2.465433 23 H 4.052936 4.648620 4.680847 4.196695 2.513435 21 22 23 21 H 0.000000 22 H 1.760096 0.000000 23 H 2.506817 2.532760 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0753140 1.1403825 1.0339365 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14922 -19.14922 -10.27396 -10.23687 -10.23669 Alpha occ. eigenvalues -- -10.19199 -10.19196 -10.18764 -10.18746 -10.17685 Alpha occ. eigenvalues -- -10.17599 -1.08315 -0.99059 -0.86192 -0.75043 Alpha occ. eigenvalues -- -0.74672 -0.74038 -0.63808 -0.61154 -0.59925 Alpha occ. eigenvalues -- -0.58823 -0.52826 -0.49578 -0.49203 -0.47947 Alpha occ. eigenvalues -- -0.45594 -0.45099 -0.44806 -0.40722 -0.39596 Alpha occ. eigenvalues -- -0.38148 -0.37813 -0.37513 -0.34720 -0.33710 Alpha occ. eigenvalues -- -0.32959 -0.30530 -0.30045 -0.26001 -0.25407 Alpha occ. eigenvalues -- -0.24145 Alpha virt. eigenvalues -- 0.02421 0.07794 0.09893 0.11975 0.12635 Alpha virt. eigenvalues -- 0.13244 0.14160 0.15057 0.15848 0.16295 Alpha virt. eigenvalues -- 0.16992 0.17487 0.18964 0.19796 0.20803 Alpha virt. eigenvalues -- 0.22040 0.22894 0.23108 0.24061 0.24250 Alpha virt. eigenvalues -- 0.24972 0.29228 0.30620 0.34769 0.40578 Alpha virt. eigenvalues -- 0.42398 0.48457 0.50510 0.53144 0.53603 Alpha virt. eigenvalues -- 0.54584 0.56134 0.57803 0.59450 0.59584 Alpha virt. eigenvalues -- 0.60903 0.60984 0.62957 0.64068 0.65061 Alpha virt. eigenvalues -- 0.68627 0.69019 0.70827 0.73128 0.74681 Alpha virt. eigenvalues -- 0.76297 0.79455 0.82127 0.82628 0.84581 Alpha virt. eigenvalues -- 0.84673 0.85535 0.85891 0.85938 0.87728 Alpha virt. eigenvalues -- 0.89277 0.89309 0.89418 0.90821 0.92347 Alpha virt. eigenvalues -- 0.94975 0.95173 0.96326 0.99404 1.00017 Alpha virt. eigenvalues -- 1.08471 1.08969 1.11149 1.16408 1.18050 Alpha virt. eigenvalues -- 1.19794 1.21527 1.27255 1.28406 1.30724 Alpha virt. eigenvalues -- 1.38235 1.41409 1.45574 1.46023 1.51009 Alpha virt. eigenvalues -- 1.57962 1.61704 1.61979 1.67783 1.71240 Alpha virt. eigenvalues -- 1.72488 1.72944 1.73786 1.76180 1.76921 Alpha virt. eigenvalues -- 1.77961 1.83234 1.85370 1.86580 1.87691 Alpha virt. eigenvalues -- 1.93697 1.93962 1.96194 1.99700 2.01681 Alpha virt. eigenvalues -- 2.02150 2.03490 2.07583 2.09129 2.09961 Alpha virt. eigenvalues -- 2.12835 2.13769 2.15670 2.18110 2.23541 Alpha virt. eigenvalues -- 2.26333 2.28828 2.32580 2.33871 2.37729 Alpha virt. eigenvalues -- 2.40314 2.42012 2.43675 2.44407 2.47724 Alpha virt. eigenvalues -- 2.48194 2.55519 2.59924 2.60284 2.67203 Alpha virt. eigenvalues -- 2.68068 2.69306 2.70011 2.70460 2.74487 Alpha virt. eigenvalues -- 2.84150 2.85919 2.86880 2.91443 2.96113 Alpha virt. eigenvalues -- 2.97613 3.16316 4.02004 4.18202 4.19114 Alpha virt. eigenvalues -- 4.26070 4.29638 4.35217 4.44239 4.56652 Alpha virt. eigenvalues -- 4.57349 4.71838 4.98142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919205 0.675271 -0.045214 -0.029945 -0.032399 -0.046120 2 C 0.675271 4.919202 0.361545 -0.032401 -0.029946 0.367431 3 C -0.045214 0.361545 5.048961 0.354388 -0.029031 -0.043221 4 C -0.029945 -0.032401 0.354388 4.923649 0.317593 0.002222 5 C -0.032399 -0.029946 -0.029031 0.317593 4.923639 0.000137 6 H -0.046120 0.367431 -0.043221 0.002222 0.000137 0.594071 7 H 0.367432 -0.046121 0.005451 0.000137 0.002222 -0.006836 8 O -0.000824 0.005951 -0.048332 0.236359 -0.039727 0.000143 9 O 0.005951 -0.000824 0.000960 -0.039727 0.236364 -0.000024 10 C 0.361543 -0.045213 0.001040 -0.029028 0.354381 0.005451 11 H -0.036489 0.006047 0.000244 0.005395 -0.036877 -0.000137 12 C -0.029281 -0.028829 -0.042520 -0.019055 -0.036948 -0.000086 13 H -0.004192 0.002078 0.001405 0.000305 0.004203 -0.000011 14 H 0.005197 0.001026 0.000859 0.001377 -0.005064 0.000018 15 C -0.028830 -0.029280 0.341644 -0.036949 -0.019055 0.003090 16 C 0.002247 0.002247 0.004022 -0.062686 -0.062686 0.000031 17 H 0.000061 0.000061 0.000032 0.006675 0.006674 0.000006 18 H 0.000139 0.000139 -0.000561 -0.006737 -0.006736 -0.000001 19 H 0.006441 0.000951 0.003301 -0.047098 0.357151 0.000019 20 H 0.000951 0.006441 -0.062299 0.357151 -0.047100 -0.000175 21 H 0.002078 -0.004192 -0.027222 0.004202 0.000305 0.000480 22 H 0.001026 0.005197 -0.035967 -0.005064 0.001377 -0.000172 23 H 0.006047 -0.036489 0.368923 -0.036876 0.005395 -0.005581 7 8 9 10 11 12 1 C 0.367432 -0.000824 0.005951 0.361543 -0.036489 -0.029281 2 C -0.046121 0.005951 -0.000824 -0.045213 0.006047 -0.028829 3 C 0.005451 -0.048332 0.000960 0.001040 0.000244 -0.042520 4 C 0.000137 0.236359 -0.039727 -0.029028 0.005395 -0.019055 5 C 0.002222 -0.039727 0.236364 0.354381 -0.036877 -0.036948 6 H -0.006836 0.000143 -0.000024 0.005451 -0.000137 -0.000086 7 H 0.594071 -0.000024 0.000143 -0.043221 -0.005581 0.003090 8 O -0.000024 8.257210 -0.056481 0.000958 -0.000083 0.000240 9 O 0.000143 -0.056481 8.257214 -0.048333 0.000017 0.002641 10 C -0.043221 0.000958 -0.048333 5.048977 0.368924 0.341638 11 H -0.005581 -0.000083 0.000017 0.368924 0.607169 -0.036647 12 C 0.003090 0.000240 0.002641 0.341638 -0.036647 5.098979 13 H 0.000481 0.000001 -0.000055 -0.027223 -0.002607 0.369340 14 H -0.000172 0.000000 0.000059 -0.035966 -0.001951 0.358959 15 C -0.000086 0.002641 0.000239 -0.042520 0.005224 0.351410 16 C 0.000031 0.262721 0.262719 0.004021 -0.000332 -0.000087 17 H 0.000006 -0.030467 -0.030467 0.000032 0.000015 -0.000001 18 H -0.000001 -0.050068 -0.050069 -0.000561 -0.000015 0.000030 19 H -0.000175 0.001310 -0.043524 -0.062303 -0.004381 0.000215 20 H 0.000019 -0.043524 0.001309 0.003301 -0.000212 0.000515 21 H -0.000011 -0.000055 0.000001 0.001406 -0.000134 -0.029979 22 H 0.000018 0.000059 0.000000 0.000859 -0.000162 -0.032660 23 H -0.000137 0.000017 -0.000083 0.000244 0.000002 0.005224 13 14 15 16 17 18 1 C -0.004192 0.005197 -0.028830 0.002247 0.000061 0.000139 2 C 0.002078 0.001026 -0.029280 0.002247 0.000061 0.000139 3 C 0.001405 0.000859 0.341644 0.004022 0.000032 -0.000561 4 C 0.000305 0.001377 -0.036949 -0.062686 0.006675 -0.006737 5 C 0.004203 -0.005064 -0.019055 -0.062686 0.006674 -0.006736 6 H -0.000011 0.000018 0.003090 0.000031 0.000006 -0.000001 7 H 0.000481 -0.000172 -0.000086 0.000031 0.000006 -0.000001 8 O 0.000001 0.000000 0.002641 0.262721 -0.030467 -0.050068 9 O -0.000055 0.000059 0.000239 0.262719 -0.030467 -0.050069 10 C -0.027223 -0.035966 -0.042520 0.004021 0.000032 -0.000561 11 H -0.002607 -0.001951 0.005224 -0.000332 0.000015 -0.000015 12 C 0.369340 0.358959 0.351410 -0.000087 -0.000001 0.000030 13 H 0.581381 -0.036618 -0.029979 0.000002 0.000000 0.000000 14 H -0.036618 0.609037 -0.032660 -0.000003 0.000000 0.000002 15 C -0.029979 -0.032660 5.098977 -0.000087 -0.000001 0.000030 16 C 0.000002 -0.000003 -0.000087 4.649906 0.371675 0.360385 17 H 0.000000 0.000000 -0.000001 0.371675 0.590402 -0.064443 18 H 0.000000 0.000002 0.000030 0.360385 -0.064443 0.694926 19 H -0.000190 0.006560 0.000515 0.004477 -0.000489 0.004413 20 H 0.000016 -0.000369 0.000214 0.004477 -0.000489 0.004414 21 H -0.009783 0.004279 0.369341 0.000002 0.000000 0.000000 22 H 0.004279 -0.008571 0.358959 -0.000003 0.000000 0.000002 23 H -0.000134 -0.000162 -0.036648 -0.000332 0.000015 -0.000015 19 20 21 22 23 1 C 0.006441 0.000951 0.002078 0.001026 0.006047 2 C 0.000951 0.006441 -0.004192 0.005197 -0.036489 3 C 0.003301 -0.062299 -0.027222 -0.035967 0.368923 4 C -0.047098 0.357151 0.004202 -0.005064 -0.036876 5 C 0.357151 -0.047100 0.000305 0.001377 0.005395 6 H 0.000019 -0.000175 0.000480 -0.000172 -0.005581 7 H -0.000175 0.000019 -0.000011 0.000018 -0.000137 8 O 0.001310 -0.043524 -0.000055 0.000059 0.000017 9 O -0.043524 0.001309 0.000001 0.000000 -0.000083 10 C -0.062303 0.003301 0.001406 0.000859 0.000244 11 H -0.004381 -0.000212 -0.000134 -0.000162 0.000002 12 C 0.000215 0.000515 -0.029979 -0.032660 0.005224 13 H -0.000190 0.000016 -0.009783 0.004279 -0.000134 14 H 0.006560 -0.000369 0.004279 -0.008571 -0.000162 15 C 0.000515 0.000214 0.369341 0.358959 -0.036648 16 C 0.004477 0.004477 0.000002 -0.000003 -0.000332 17 H -0.000489 -0.000489 0.000000 0.000000 0.000015 18 H 0.004413 0.004414 0.000000 0.000002 -0.000015 19 H 0.655210 -0.003995 0.000016 -0.000369 -0.000212 20 H -0.003995 0.655209 -0.000190 0.006560 -0.004381 21 H 0.000016 -0.000190 0.581380 -0.036618 -0.002608 22 H -0.000369 0.006560 -0.036618 0.609038 -0.001950 23 H -0.000212 -0.004381 -0.002608 -0.001950 0.607170 Mulliken charges: 1 1 C -0.100296 2 C -0.100293 3 C -0.158406 4 C 0.136113 5 C 0.136125 6 H 0.129264 7 H 0.129264 8 O -0.498024 9 O -0.498030 10 C -0.158406 11 H 0.132568 12 C -0.276187 13 H 0.147301 14 H 0.134162 15 C -0.276188 16 C 0.197253 17 H 0.150704 18 H 0.114729 19 H 0.122157 20 H 0.122157 21 H 0.147302 22 H 0.134162 23 H 0.132568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028968 2 C 0.028972 3 C -0.025838 4 C 0.258270 5 C 0.258282 8 O -0.498024 9 O -0.498030 10 C -0.025838 12 C 0.005276 15 C 0.005276 16 C 0.462686 APT charges: 1 1 C -0.512083 2 C -0.512067 3 C -0.540873 4 C -0.242720 5 C -0.242706 6 H 0.555016 7 H 0.555012 8 O -0.360721 9 O -0.360722 10 C -0.540864 11 H 0.496151 12 C -0.969580 13 H 0.552128 14 H 0.430633 15 C -0.969579 16 C -0.679704 17 H 0.555908 18 H 0.473410 19 H 0.417222 20 H 0.417224 21 H 0.552138 22 H 0.430622 23 H 0.496155 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042928 2 C 0.042949 3 C -0.044718 4 C 0.174504 5 C 0.174516 8 O -0.360721 9 O -0.360722 10 C -0.044712 12 C 0.013181 15 C 0.013181 16 C 0.349614 Electronic spatial extent (au): = 1361.8940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1054 Y= 0.0001 Z= -0.9045 Tot= 1.4283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7699 YY= -66.6645 ZZ= -62.5459 XY= -0.0002 XZ= -0.4106 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5568 YY= -2.3377 ZZ= 1.7809 XY= -0.0002 XZ= -0.4106 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.8499 YYY= -0.0009 ZZZ= 5.4797 XYY= -4.3885 XXY= -0.0027 XXZ= 1.7762 XZZ= 8.1577 YZZ= -0.0004 YYZ= 2.4851 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -926.7470 YYYY= -444.7337 ZZZZ= -344.6981 XXXY= 0.0064 XXXZ= 4.2378 YYYX= 0.0168 YYYZ= -0.0076 ZZZX= -5.8712 ZZZY= -0.0053 XXYY= -254.2580 XXZZ= -224.2039 YYZZ= -128.5637 XXYZ= -0.0043 YYXZ= -4.8556 ZZXY= 0.0036 N-N= 6.737242678067D+02 E-N=-2.512753905942D+03 KE= 4.960219904897D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.878 0.001 141.956 3.885 0.003 126.275 This type of calculation cannot be archived. THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 2 days 7 hours 21 minutes 48.7 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 7 Scr= 2 Normal termination of Gaussian 09 at Wed Feb 22 07:20:00 2017.