Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90920/Gau-17829.inp" -scrdir="/home/scan-user-1/run/90920/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17830. 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-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6750091.cx1b/rwf --------------------------------------------------------------------- # irc=(forward,maxpoints=80,calcall) b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=3,38=1,42=80,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=3,42=80,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,26=3,42=80,44=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; ------- exo_opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.31272 0.70139 -0.64952 C 1.32365 1.35671 0.0907 C 1.3568 -1.34968 0.08844 C 2.32758 -0.67015 -0.652 H 2.90712 1.25011 -1.35424 H 2.93262 -1.20326 -1.35962 C -0.36286 0.70341 -1.11525 H -0.12483 1.31589 -1.95457 C -0.36134 -0.69978 -1.12219 H -0.11227 -1.3063 -1.96225 H 1.26051 -2.41378 -0.01935 H 1.21179 2.42041 -0.00709 C 0.95692 -0.78271 1.44131 H 0.01317 -1.19011 1.77034 H 1.70431 -1.12536 2.14873 C 0.94238 0.77581 1.44431 H -0.00684 1.16317 1.78151 H 1.68786 1.12951 2.14804 C -1.44738 1.14168 -0.20378 C -1.43697 -1.1523 -0.21066 O -1.96949 -0.00856 0.38708 O -1.84657 2.23069 0.06989 O -1.82675 -2.24546 0.06058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 80 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 2.312715 0.701391 -0.649518 2 6 0 1.323654 1.356710 0.090698 3 6 0 1.356802 -1.349683 0.088438 4 6 0 2.327579 -0.670150 -0.652001 5 1 0 2.907116 1.250107 -1.354240 6 1 0 2.932623 -1.203264 -1.359621 7 6 0 -0.362857 0.703412 -1.115248 8 1 0 -0.124832 1.315892 -1.954572 9 6 0 -0.361338 -0.699776 -1.122189 10 1 0 -0.112272 -1.306296 -1.962253 11 1 0 1.260507 -2.413779 -0.019355 12 1 0 1.211788 2.420405 -0.007085 13 6 0 0.956916 -0.782708 1.441307 14 1 0 0.013170 -1.190111 1.770344 15 1 0 1.704306 -1.125362 2.148733 16 6 0 0.942379 0.775812 1.444306 17 1 0 -0.006843 1.163165 1.781512 18 1 0 1.687864 1.129510 2.148042 19 6 0 -1.447377 1.141677 -0.203775 20 6 0 -1.436974 -1.152301 -0.210664 21 8 0 -1.969487 -0.008556 0.387080 22 8 0 -1.846567 2.230693 0.069891 23 8 0 -1.826749 -2.245458 0.060576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398430 0.000000 3 C 2.380179 2.706597 0.000000 4 C 1.371624 2.380679 1.397291 0.000000 5 H 1.072863 2.146291 3.353163 2.125180 0.000000 6 H 2.125145 3.353458 2.145117 1.072854 2.453510 7 C 2.715805 2.173804 2.936202 3.056095 3.323961 8 H 2.832386 2.506573 3.670752 3.413997 3.091510 9 C 3.055691 2.922230 2.200000 2.729877 3.812963 10 H 3.410959 3.656240 2.522973 2.841534 4.002697 11 H 3.347914 3.772623 1.073867 2.139889 4.232883 12 H 2.140040 1.074022 3.774085 3.348498 2.461414 13 C 2.900395 2.556512 1.520403 2.504661 3.968716 14 H 3.836850 3.320373 2.158615 3.390369 4.908423 15 H 3.396675 3.246704 2.101404 2.905133 4.400049 16 C 2.503489 1.521534 2.554967 2.898981 3.452102 17 H 3.391680 2.160216 3.322715 3.838301 4.281548 18 H 2.898288 2.101650 3.240057 3.389433 3.710404 19 C 3.811933 2.794917 3.762404 4.211166 4.505212 20 C 4.205821 3.742595 2.816665 3.820877 5.094158 21 O 4.462714 3.577229 3.598889 4.470142 5.328947 22 O 4.489537 3.288552 4.804269 5.134151 5.058378 23 O 5.130625 4.785557 3.307292 4.499755 6.052285 6 7 8 9 10 6 H 0.000000 7 C 3.815144 0.000000 8 H 4.006014 1.065952 0.000000 9 C 3.340667 1.403206 2.193562 0.000000 10 H 3.105667 2.195253 2.622229 1.065649 0.000000 11 H 2.461226 3.681463 4.424328 2.604694 2.624099 12 H 4.233392 2.579845 2.607529 3.667931 4.411816 13 C 3.453330 3.238260 4.135976 2.883779 3.605763 14 H 4.280194 3.471810 4.491558 2.957606 3.736511 15 H 3.717981 4.274477 5.112982 3.891907 4.498100 16 C 3.967345 2.874056 3.603192 3.234801 4.129419 17 H 4.909905 2.954545 3.741066 3.468097 4.486104 18 H 4.392603 3.877638 4.489103 4.270823 5.105699 19 C 5.100895 1.482917 2.201083 2.326782 3.296562 20 C 4.518415 2.327159 3.294679 1.480759 2.201502 21 O 5.339380 2.311957 3.261940 2.311238 3.263853 22 O 6.056090 2.436911 2.810637 3.494940 4.432570 23 O 5.074914 3.495908 4.431767 2.436287 2.813057 11 12 13 14 15 11 H 0.000000 12 H 4.834445 0.000000 13 C 2.210450 3.524590 0.000000 14 H 2.501247 4.199020 1.079304 0.000000 15 H 2.560777 4.178827 1.084646 1.734160 0.000000 16 C 3.523776 2.209933 1.558591 2.198769 2.165922 17 H 4.200455 2.502957 2.197952 2.353387 2.881014 18 H 4.175540 2.556880 2.165719 2.885809 2.254932 19 C 4.473021 2.957193 3.491443 3.386382 4.539479 20 C 2.984012 4.452147 2.931947 2.455349 3.928755 21 O 4.047610 4.021906 3.205392 2.690802 4.224622 22 O 5.588648 3.065200 4.338304 4.248772 5.309745 23 O 3.092874 5.568444 3.434362 2.724402 4.252454 16 17 18 19 20 16 C 0.000000 17 H 1.079246 0.000000 18 H 1.084479 1.734217 0.000000 19 C 2.925912 2.452950 3.919302 0.000000 20 C 3.481072 3.372747 4.531530 2.294012 0.000000 21 O 3.195610 2.677563 4.215732 1.394542 1.396073 22 O 3.432770 2.730173 4.245411 1.191722 3.419228 23 O 4.325604 4.229940 5.300984 3.418551 1.191843 21 22 23 21 O 0.000000 22 O 2.264941 0.000000 23 O 2.265107 4.476205 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2087977 0.8970794 0.6834826 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9022734685 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678123670 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641683. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-02 4.43D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.34D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.48D-07 1.28D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-09 7.23D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-12 1.49D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20084 -19.15132 -19.15091 -10.32612 -10.32569 Alpha occ. eigenvalues -- -10.23050 -10.23031 -10.22152 -10.22050 -10.20505 Alpha occ. eigenvalues -- -10.20490 -10.20472 -10.20437 -1.12764 -1.06775 Alpha occ. eigenvalues -- -1.02732 -0.87447 -0.81363 -0.77067 -0.76895 Alpha occ. eigenvalues -- -0.68768 -0.63819 -0.62554 -0.61824 -0.57085 Alpha occ. eigenvalues -- -0.53759 -0.51275 -0.50585 -0.48901 -0.46179 Alpha occ. eigenvalues -- -0.45321 -0.44166 -0.44038 -0.43660 -0.42970 Alpha occ. eigenvalues -- -0.41999 -0.41168 -0.38872 -0.37403 -0.37168 Alpha occ. eigenvalues -- -0.35256 -0.34509 -0.32068 -0.30102 -0.27566 Alpha occ. eigenvalues -- -0.26003 -0.24747 Alpha virt. eigenvalues -- -0.06901 -0.04549 0.03529 0.04889 0.07615 Alpha virt. eigenvalues -- 0.10268 0.10314 0.11965 0.12838 0.12864 Alpha virt. eigenvalues -- 0.15263 0.15554 0.17761 0.18082 0.18766 Alpha virt. eigenvalues -- 0.19987 0.21074 0.22119 0.22883 0.24375 Alpha virt. eigenvalues -- 0.27719 0.27835 0.32557 0.33222 0.38782 Alpha virt. eigenvalues -- 0.40712 0.42444 0.44737 0.46121 0.46636 Alpha virt. eigenvalues -- 0.49617 0.51367 0.52799 0.54005 0.54619 Alpha virt. eigenvalues -- 0.55479 0.57791 0.59427 0.60351 0.60644 Alpha virt. eigenvalues -- 0.62133 0.64356 0.64413 0.65751 0.68820 Alpha virt. eigenvalues -- 0.70129 0.70913 0.74039 0.76528 0.77168 Alpha virt. eigenvalues -- 0.77823 0.79759 0.80665 0.81664 0.83143 Alpha virt. eigenvalues -- 0.83295 0.84490 0.84704 0.86126 0.86317 Alpha virt. eigenvalues -- 0.87015 0.89536 0.90503 0.91374 0.93791 Alpha virt. eigenvalues -- 0.95270 0.98196 0.99134 1.01210 1.01537 Alpha virt. eigenvalues -- 1.05369 1.07702 1.08525 1.10598 1.11153 Alpha virt. eigenvalues -- 1.15538 1.17969 1.19568 1.21727 1.22797 Alpha virt. eigenvalues -- 1.24367 1.30895 1.33785 1.35404 1.39134 Alpha virt. eigenvalues -- 1.41127 1.43944 1.45089 1.48002 1.48651 Alpha virt. eigenvalues -- 1.50603 1.51526 1.53300 1.60593 1.63101 Alpha virt. eigenvalues -- 1.70815 1.71129 1.72004 1.75084 1.75863 Alpha virt. eigenvalues -- 1.77708 1.78505 1.80711 1.82552 1.83865 Alpha virt. eigenvalues -- 1.85884 1.86107 1.86842 1.89734 1.91297 Alpha virt. eigenvalues -- 1.95723 1.97373 1.97912 2.00340 2.00638 Alpha virt. eigenvalues -- 2.04197 2.04727 2.08567 2.11613 2.14139 Alpha virt. eigenvalues -- 2.16581 2.18172 2.24472 2.24652 2.25045 Alpha virt. eigenvalues -- 2.26524 2.28966 2.30103 2.33877 2.36598 Alpha virt. eigenvalues -- 2.37259 2.41711 2.42986 2.47607 2.51677 Alpha virt. eigenvalues -- 2.54705 2.57798 2.58011 2.63862 2.65129 Alpha virt. eigenvalues -- 2.65953 2.67272 2.68809 2.71361 2.71710 Alpha virt. eigenvalues -- 2.73898 2.82959 2.84964 2.90873 2.91995 Alpha virt. eigenvalues -- 3.00889 3.03807 3.10711 3.15503 3.24621 Alpha virt. eigenvalues -- 4.07568 4.12529 4.14605 4.21491 4.28496 Alpha virt. eigenvalues -- 4.32356 4.39209 4.41640 4.52103 4.57142 Alpha virt. eigenvalues -- 4.60961 4.78129 4.99189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893717 0.506379 -0.038671 0.554383 0.373309 -0.049652 2 C 0.506379 4.986963 -0.023715 -0.038618 -0.051369 0.006159 3 C -0.038671 -0.023715 4.982732 0.508704 0.006167 -0.051389 4 C 0.554383 -0.038618 0.508704 4.889350 -0.049500 0.373313 5 H 0.373309 -0.051369 0.006167 -0.049500 0.588101 -0.007931 6 H -0.049652 0.006159 -0.051389 0.373313 -0.007931 0.588359 7 C -0.016985 0.140859 -0.018570 -0.032175 0.001258 -0.000174 8 H -0.004635 -0.012193 0.001202 -0.000220 0.000791 -0.000004 9 C -0.032673 -0.019381 0.137470 -0.015371 -0.000181 0.001262 10 H -0.000180 0.001184 -0.011135 -0.004271 -0.000004 0.000748 11 H 0.007098 0.000244 0.366397 -0.039177 -0.000136 -0.007023 12 H -0.038945 0.366209 0.000255 0.007113 -0.007023 -0.000134 13 C -0.030368 -0.034328 0.382999 -0.030627 -0.000164 0.005212 14 H 0.000863 0.001426 -0.031416 0.003710 0.000015 -0.000182 15 H 0.002015 0.001815 -0.038102 -0.006078 -0.000004 -0.000019 16 C -0.030628 0.382444 -0.034397 -0.030304 0.005197 -0.000169 17 H 0.003745 -0.031588 0.001451 0.000855 -0.000182 0.000015 18 H -0.006120 -0.037888 0.001741 0.002060 -0.000016 -0.000005 19 C 0.000825 -0.004781 0.000015 0.000637 -0.000031 0.000007 20 C 0.000614 -0.000013 -0.004260 0.000701 0.000008 -0.000031 21 O -0.000008 -0.002296 -0.002089 -0.000008 0.000000 0.000000 22 O 0.000224 -0.001002 0.000017 0.000001 -0.000001 0.000000 23 O 0.000002 0.000021 -0.001029 0.000212 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.016985 -0.004635 -0.032673 -0.000180 0.007098 -0.038945 2 C 0.140859 -0.012193 -0.019381 0.001184 0.000244 0.366209 3 C -0.018570 0.001202 0.137470 -0.011135 0.366397 0.000255 4 C -0.032175 -0.000220 -0.015371 -0.004271 -0.039177 0.007113 5 H 0.001258 0.000791 -0.000181 -0.000004 -0.000136 -0.007023 6 H -0.000174 -0.000004 0.001262 0.000748 -0.007023 -0.000134 7 C 5.411605 0.366833 0.335058 -0.032943 0.001659 -0.016275 8 H 0.366833 0.532129 -0.032949 -0.003303 -0.000042 -0.001017 9 C 0.335058 -0.032949 5.408413 0.366753 -0.015238 0.001796 10 H -0.032943 -0.003303 0.366753 0.531381 -0.000933 -0.000045 11 H 0.001659 -0.000042 -0.015238 -0.000933 0.562757 -0.000006 12 H -0.016275 -0.001017 0.001796 -0.000045 -0.000006 0.562884 13 C -0.011813 0.000083 -0.009509 0.001216 -0.045127 0.005004 14 H 0.001276 -0.000025 -0.009352 0.000142 -0.000683 -0.000134 15 H 0.000168 0.000007 0.002414 -0.000043 -0.001038 -0.000117 16 C -0.010583 0.001333 -0.012157 0.000091 0.005007 -0.044957 17 H -0.009220 0.000144 0.001315 -0.000024 -0.000133 -0.000634 18 H 0.002497 -0.000045 0.000168 0.000006 -0.000120 -0.001144 19 C 0.321939 -0.029203 -0.030923 0.004188 -0.000006 -0.000514 20 C -0.031005 0.004173 0.325667 -0.029185 -0.000455 -0.000005 21 O -0.102407 0.002932 -0.102623 0.002935 0.000062 0.000070 22 O -0.074953 0.000246 0.003651 -0.000034 0.000000 0.002916 23 O 0.003615 -0.000034 -0.074836 0.000207 0.002665 0.000000 13 14 15 16 17 18 1 C -0.030368 0.000863 0.002015 -0.030628 0.003745 -0.006120 2 C -0.034328 0.001426 0.001815 0.382444 -0.031588 -0.037888 3 C 0.382999 -0.031416 -0.038102 -0.034397 0.001451 0.001741 4 C -0.030627 0.003710 -0.006078 -0.030304 0.000855 0.002060 5 H -0.000164 0.000015 -0.000004 0.005197 -0.000182 -0.000016 6 H 0.005212 -0.000182 -0.000019 -0.000169 0.000015 -0.000005 7 C -0.011813 0.001276 0.000168 -0.010583 -0.009220 0.002497 8 H 0.000083 -0.000025 0.000007 0.001333 0.000144 -0.000045 9 C -0.009509 -0.009352 0.002414 -0.012157 0.001315 0.000168 10 H 0.001216 0.000142 -0.000043 0.000091 -0.000024 0.000006 11 H -0.045127 -0.000683 -0.001038 0.005007 -0.000133 -0.000120 12 H 0.005004 -0.000134 -0.000117 -0.044957 -0.000634 -0.001144 13 C 5.081515 0.360932 0.377037 0.325633 -0.025975 -0.033195 14 H 0.360932 0.537074 -0.035177 -0.025934 -0.008278 0.003864 15 H 0.377037 -0.035177 0.571822 -0.033312 0.003832 -0.012235 16 C 0.325633 -0.025934 -0.033312 5.082518 0.361277 0.376902 17 H -0.025975 -0.008278 0.003832 0.361277 0.536685 -0.034967 18 H -0.033195 0.003864 -0.012235 0.376902 -0.034967 0.571565 19 C 0.000431 -0.000378 -0.000074 -0.004249 0.009822 0.000190 20 C -0.004146 0.009660 0.000209 0.000465 -0.000394 -0.000076 21 O 0.001884 -0.000744 0.000076 0.002138 -0.000736 0.000085 22 O 0.000046 -0.000017 -0.000002 -0.004924 0.004871 -0.000030 23 O -0.004918 0.005147 -0.000028 0.000036 -0.000020 -0.000002 19 20 21 22 23 1 C 0.000825 0.000614 -0.000008 0.000224 0.000002 2 C -0.004781 -0.000013 -0.002296 -0.001002 0.000021 3 C 0.000015 -0.004260 -0.002089 0.000017 -0.001029 4 C 0.000637 0.000701 -0.000008 0.000001 0.000212 5 H -0.000031 0.000008 0.000000 -0.000001 0.000000 6 H 0.000007 -0.000031 0.000000 0.000000 -0.000001 7 C 0.321939 -0.031005 -0.102407 -0.074953 0.003615 8 H -0.029203 0.004173 0.002932 0.000246 -0.000034 9 C -0.030923 0.325667 -0.102623 0.003651 -0.074836 10 H 0.004188 -0.029185 0.002935 -0.000034 0.000207 11 H -0.000006 -0.000455 0.000062 0.000000 0.002665 12 H -0.000514 -0.000005 0.000070 0.002916 0.000000 13 C 0.000431 -0.004146 0.001884 0.000046 -0.004918 14 H -0.000378 0.009660 -0.000744 -0.000017 0.005147 15 H -0.000074 0.000209 0.000076 -0.000002 -0.000028 16 C -0.004249 0.000465 0.002138 -0.004924 0.000036 17 H 0.009822 -0.000394 -0.000736 0.004871 -0.000020 18 H 0.000190 -0.000076 0.000085 -0.000030 -0.000002 19 C 4.319127 -0.020502 0.207631 0.598320 0.000218 20 C -0.020502 4.316463 0.206944 0.000190 0.598328 21 O 0.207631 0.206944 8.390222 -0.064134 -0.064229 22 O 0.598320 0.000190 -0.064134 7.987310 -0.000030 23 O 0.000218 0.598328 -0.064229 -0.000030 7.987943 Mulliken charges: 1 1 C -0.094308 2 C -0.136530 3 C -0.134375 4 C -0.094689 5 H 0.141698 6 H 0.141640 7 C -0.229664 8 H 0.173799 9 C -0.228773 10 H 0.173248 11 H 0.164228 12 H 0.164703 13 C -0.311821 14 H 0.188211 15 H 0.166834 16 C -0.311430 17 H 0.188137 18 H 0.166763 19 C 0.627311 20 C 0.626651 21 O -0.475703 22 O -0.452665 23 O -0.453266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047390 2 C 0.028173 3 C 0.029853 4 C 0.046951 7 C -0.055865 9 C -0.055525 13 C 0.043224 16 C 0.043471 19 C 0.627311 20 C 0.626651 21 O -0.475703 22 O -0.452665 23 O -0.453266 APT charges: 1 1 C -0.439850 2 C -0.662293 3 C -0.660160 4 C -0.435670 5 H 0.630892 6 H 0.631961 7 C -0.581936 8 H 0.550191 9 C -0.584710 10 H 0.549693 11 H 0.511699 12 H 0.509739 13 C -0.884817 14 H 0.342853 15 H 0.590650 16 C -0.883505 17 H 0.343370 18 H 0.589772 19 C -0.354152 20 C -0.352645 21 O -0.199417 22 O 0.394752 23 O 0.393584 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.191043 2 C -0.152554 3 C -0.148461 4 C 0.196290 7 C -0.031745 9 C -0.035017 13 C 0.048687 16 C 0.049637 19 C -0.354152 20 C -0.352645 21 O -0.199417 22 O 0.394752 23 O 0.393584 Electronic spatial extent (au): = 1844.4824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1840 Y= 0.0337 Z= -1.5682 Tot= 5.4162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.5675 YY= -81.6534 ZZ= -68.6082 XY= -0.0381 XZ= 1.7899 YZ= -0.0445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6245 YY= -4.7103 ZZ= 8.3348 XY= -0.0381 XZ= 1.7899 YZ= -0.0445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6540 YYY= 0.3209 ZZZ= 0.8981 XYY= 26.5315 XXY= -0.2604 XXZ= -10.4750 XZZ= -1.5011 YZZ= -0.0055 YYZ= -3.7315 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1179.9161 YYYY= -837.7852 ZZZZ= -403.2152 XXXY= 0.1706 XXXZ= -9.4752 YYYX= -0.4588 YYYZ= -0.2166 ZZZX= -2.1464 ZZZY= 0.0537 XXYY= -359.9315 XXZZ= -245.1673 YYZZ= -187.7791 XXYZ= -0.1554 YYXZ= -1.1780 ZZXY= -0.0070 N-N= 8.239022734685D+02 E-N=-3.075434386351D+03 KE= 6.074767383171D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 218.508 0.526 228.279 -0.772 -0.149 131.479 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003116149 0.006482871 0.002507415 2 6 -0.013844344 -0.008592288 0.001207100 3 6 -0.014207748 0.008422017 0.001206047 4 6 0.003089452 -0.006388319 0.002406052 5 1 0.005714710 0.005350309 -0.007399494 6 1 0.005842332 -0.005204322 -0.007431737 7 6 0.005191264 0.009806751 0.013937630 8 1 0.002599968 0.006811551 -0.009199514 9 6 0.005366767 -0.009808065 0.013864921 10 1 0.002741624 -0.006788107 -0.009253871 11 1 -0.000847107 -0.009589994 -0.000876407 12 1 -0.000974606 0.009514858 -0.000793793 13 6 0.004852550 0.006581544 -0.008819632 14 1 -0.007105308 -0.004135806 0.003271631 15 1 0.004898331 -0.003569070 0.005898168 16 6 0.004966000 -0.006449147 -0.008855303 17 1 -0.007157197 0.004004695 0.003354632 18 1 0.004888491 0.003650372 0.005859670 19 6 0.006750571 -0.018263928 -0.009185413 20 6 0.006695875 0.018159533 -0.009141736 21 8 -0.010479411 0.000078231 0.009137379 22 8 -0.006118674 0.015218892 0.004189097 23 8 -0.005979690 -0.015292577 0.004117158 ------------------------------------------------------------------- Cartesian Forces: Max 0.018263928 RMS 0.007859668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2625 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377959 0.698862 -0.644159 2 6 0 1.371371 1.352236 0.087777 3 6 0 1.404651 -1.345041 0.085769 4 6 0 2.392779 -0.667147 -0.646605 5 1 0 2.984590 1.252096 -1.334976 6 1 0 3.010114 -1.204590 -1.340386 7 6 0 -0.284863 0.708417 -1.096527 8 1 0 -0.070003 1.311019 -1.950475 9 6 0 -0.283475 -0.704151 -1.103678 10 1 0 -0.057519 -1.300900 -1.958450 11 1 0 1.318413 -2.410812 -0.015955 12 1 0 1.270198 2.417831 -0.003472 13 6 0 1.020453 -0.782250 1.447031 14 1 0 0.078741 -1.189344 1.782452 15 1 0 1.773901 -1.126559 2.147100 16 6 0 1.005885 0.775831 1.449932 17 1 0 0.058716 1.162853 1.793462 18 1 0 1.757326 1.131448 2.146213 19 6 0 -1.382299 1.142512 -0.196167 20 6 0 -1.371842 -1.152693 -0.203118 21 8 0 -1.905845 -0.008325 0.392193 22 8 0 -1.783698 2.230869 0.076196 23 8 0 -1.763863 -2.245194 0.066875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405648 0.000000 3 C 2.378584 2.697483 0.000000 4 C 1.366092 2.379180 1.404389 0.000000 5 H 1.072985 2.153306 3.355569 2.123108 0.000000 6 H 2.123083 3.355963 2.152013 1.072978 2.456824 7 C 2.700990 2.135461 2.910149 3.043743 3.322915 8 H 2.841428 2.496744 3.657260 3.417384 3.116545 9 C 3.043490 2.895999 2.162242 2.715256 3.815841 10 H 3.414376 3.642513 2.513707 2.850709 4.020066 11 H 3.344750 3.764850 1.074083 2.142976 4.234720 12 H 2.143005 1.074269 3.766330 3.345280 2.463936 13 C 2.899930 2.554750 1.522293 2.505961 3.966858 14 H 3.839292 3.316993 2.158937 3.395258 4.911511 15 H 3.389421 3.247655 2.105508 2.898077 4.387324 16 C 2.504741 1.523577 2.553047 2.898469 3.449320 17 H 3.396494 2.160623 3.319230 3.840661 4.284370 18 H 2.891106 2.105912 3.240803 3.382096 3.693157 19 C 3.812750 2.776204 3.746264 4.210579 4.514268 20 C 4.205209 3.726192 2.798101 3.821623 5.103196 21 O 4.463756 3.561452 3.583307 4.471165 5.337427 22 O 4.492810 3.275147 4.790907 5.134578 5.068133 23 O 5.131055 4.771963 3.293951 4.502994 6.061685 6 7 8 9 10 6 H 0.000000 7 C 3.817845 0.000000 8 H 4.023384 1.067015 0.000000 9 C 3.339790 1.412587 2.196258 0.000000 10 H 3.130759 2.198170 2.611961 1.066677 0.000000 11 H 2.463928 3.669839 4.418382 2.581061 2.626477 12 H 4.235160 2.556380 2.609979 3.656655 4.406101 13 C 3.450626 3.224225 4.136897 2.865736 3.609477 14 H 4.283141 3.467308 4.495407 2.948958 3.745044 15 H 3.700928 4.257553 5.111936 3.870242 4.498892 16 C 3.965460 2.855701 3.606484 3.220826 4.130461 17 H 4.912896 2.945607 3.749078 3.463556 4.490037 18 H 4.379832 3.855497 4.489346 4.253949 5.104727 19 C 5.109933 1.484403 2.197296 2.332628 3.291040 20 C 4.527429 2.333116 3.289060 1.482141 2.197863 21 O 5.347854 2.314647 3.255623 2.313847 3.257696 22 O 6.065453 2.437139 2.808962 3.501016 4.426383 23 O 5.084693 3.502108 4.425552 2.436505 2.811626 11 12 13 14 15 11 H 0.000000 12 H 4.828900 0.000000 13 C 2.209372 3.522336 0.000000 14 H 2.502607 4.197714 1.079377 0.000000 15 H 2.556478 4.176287 1.084587 1.735073 0.000000 16 C 3.521533 2.208712 1.558152 2.198199 2.166790 17 H 4.199037 2.504322 2.197357 2.352308 2.882417 18 H 4.173155 2.552101 2.166582 2.887221 2.258068 19 C 4.466815 2.949459 3.489703 3.389265 4.538852 20 C 2.975797 4.446220 2.929726 2.459272 3.926818 21 O 4.041580 4.016221 3.205443 2.695590 4.227372 22 O 5.583618 3.060650 4.338356 4.251804 5.312012 23 O 3.087834 5.563657 3.434742 2.730057 4.253757 16 17 18 19 20 16 C 0.000000 17 H 1.079319 0.000000 18 H 1.084405 1.735135 0.000000 19 C 2.923615 2.456738 3.917156 0.000000 20 C 3.479277 3.375586 4.530822 2.295239 0.000000 21 O 3.195604 2.682296 4.218352 1.394523 1.396113 22 O 3.433083 2.735718 4.246475 1.191564 3.419961 23 O 4.325615 4.232928 5.303219 3.419259 1.191694 21 22 23 21 O 0.000000 22 O 2.264678 0.000000 23 O 2.264856 4.476117 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2118919 0.8998435 0.6845594 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6413058390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.02D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.120640 0.000428 0.012648 Rot= 1.000000 -0.000001 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680184661 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641683. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-01 1.49D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-02 4.74D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.40D-04 1.69D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.16D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-09 6.99D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-12 1.43D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.34D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003516958 0.005974579 0.002082412 2 6 -0.017814288 -0.009701143 -0.001175423 3 6 -0.018155970 0.009469595 -0.001116284 4 6 0.003485369 -0.005870599 0.001988892 5 1 0.005933623 0.005338310 -0.007034132 6 1 0.006061970 -0.005190074 -0.007066608 7 6 0.008754331 0.011314903 0.016672644 8 1 0.002382080 0.006535553 -0.009022344 9 6 0.008915913 -0.011270920 0.016549783 10 1 0.002516063 -0.006511546 -0.009084111 11 1 -0.000949729 -0.009500776 -0.000930815 12 1 -0.001066691 0.009418382 -0.000843824 13 6 0.004842782 0.006621586 -0.009034665 14 1 -0.007054584 -0.004122565 0.003375283 15 1 0.004985498 -0.003590553 0.005714614 16 6 0.004946460 -0.006483905 -0.009095352 17 1 -0.007106888 0.003992116 0.003454807 18 1 0.004972827 0.003677166 0.005672120 19 6 0.007016378 -0.018099595 -0.008890811 20 6 0.006968320 0.017993907 -0.008857498 21 8 -0.010535929 0.000078536 0.008603167 22 8 -0.006379351 0.015160082 0.004057444 23 8 -0.006235143 -0.015233041 0.003980702 ------------------------------------------------------------------- Cartesian Forces: Max 0.018155970 RMS 0.008367327 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 = 0.000000601 at pt 16 Maximum DWI gradient std dev = 0.018826653 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379337 0.702348 -0.644101 2 6 0 1.374179 1.353636 0.091990 3 6 0 1.407320 -1.346377 0.089850 4 6 0 2.394173 -0.670592 -0.646598 5 1 0 2.985770 1.258986 -1.351846 6 1 0 3.011483 -1.211377 -1.357255 7 6 0 -0.288776 0.710050 -1.099532 8 1 0 -0.063245 1.322582 -1.960665 9 6 0 -0.287253 -0.705858 -1.106620 10 1 0 -0.050512 -1.312485 -1.968558 11 1 0 1.319363 -2.424079 -0.014828 12 1 0 1.270782 2.431021 -0.002355 13 6 0 1.021562 -0.781591 1.446505 14 1 0 0.070419 -1.196199 1.785308 15 1 0 1.776332 -1.132737 2.159492 16 6 0 1.007034 0.775185 1.449448 17 1 0 0.050356 1.169608 1.796513 18 1 0 1.759807 1.137583 2.158617 19 6 0 -1.381817 1.138698 -0.198725 20 6 0 -1.371379 -1.148910 -0.205640 21 8 0 -1.908002 -0.008312 0.394740 22 8 0 -1.784228 2.233153 0.076972 23 8 0 -1.764382 -2.247493 0.067641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405826 0.000000 3 C 2.383438 2.700218 0.000000 4 C 1.373022 2.383988 1.404607 0.000000 5 H 1.085592 2.165836 3.370150 2.137903 0.000000 6 H 2.137883 3.370514 2.164642 1.085612 2.470503 7 C 2.706715 2.144609 2.918950 3.051154 3.329812 8 H 2.843279 2.506102 3.672944 3.426137 3.109855 9 C 3.050848 2.904917 2.171033 2.720829 3.825366 10 H 3.423143 3.658389 2.522592 2.852384 4.026389 11 H 3.360666 3.779623 1.086340 2.151527 4.257875 12 H 2.151521 1.086439 3.780989 3.361109 2.477090 13 C 2.901079 2.553085 1.519311 2.505486 3.981561 14 H 3.851962 3.326977 2.164356 3.404448 4.936491 15 H 3.404598 3.258580 2.113110 2.910232 4.417304 16 C 2.504290 1.520557 2.551424 2.899627 3.463627 17 H 3.405743 2.166051 3.329299 3.853389 4.305440 18 H 2.903183 2.113370 3.251785 3.397226 3.720360 19 C 3.812485 2.779609 3.746753 4.210964 4.518846 20 C 4.205624 3.726850 2.801335 3.821337 5.108473 21 O 4.468278 3.566410 3.588139 4.475681 5.348422 22 O 4.494284 3.278615 4.795747 5.139487 5.073796 23 O 5.136005 4.776955 3.297302 4.504480 6.072420 6 7 8 9 10 6 H 0.000000 7 C 3.827534 0.000000 8 H 4.029765 1.080560 0.000000 9 C 3.346644 1.415927 2.212271 0.000000 10 H 3.124056 2.214188 2.635109 1.080268 0.000000 11 H 2.477101 3.685846 4.442450 2.593359 2.632350 12 H 4.258269 2.568610 2.615959 3.672449 4.430080 13 C 3.464906 3.228665 4.148874 2.870049 3.618542 14 H 4.304160 3.476364 4.516020 2.954931 3.757614 15 H 3.728176 4.275719 5.136957 3.886914 4.517795 16 C 3.980180 2.860186 3.615800 3.225237 4.142408 17 H 4.937977 2.951826 3.762007 3.472685 4.510734 18 H 4.409724 3.872339 4.508462 4.272061 5.129685 19 C 5.115284 1.479841 2.208366 2.329105 3.303480 20 C 4.532064 2.329550 3.301454 1.477630 2.208920 21 O 5.358936 2.317496 3.274499 2.316783 3.276632 22 O 6.076236 2.437289 2.818313 3.504228 4.445392 23 O 5.090457 3.505249 4.444472 2.436686 2.820940 11 12 13 14 15 11 H 0.000000 12 H 4.855359 0.000000 13 C 2.218546 3.533012 0.000000 14 H 2.511581 4.218214 1.091495 0.000000 15 H 2.569835 4.198754 1.096053 1.747621 0.000000 16 C 3.532272 2.217902 1.556846 2.208258 2.176270 17 H 4.219706 2.513271 2.207470 2.365918 2.900265 18 H 4.195627 2.565527 2.176083 2.905155 2.270380 19 C 4.474770 2.957184 3.488627 3.390740 4.549121 20 C 2.983716 4.454014 2.930985 2.458636 3.937283 21 O 4.052106 4.026500 3.207260 2.694236 4.237098 22 O 5.597367 3.062439 4.340134 4.256593 5.323880 23 O 3.089898 5.577241 3.436804 2.724353 4.260890 16 17 18 19 20 16 C 0.000000 17 H 1.091447 0.000000 18 H 1.095865 1.747675 0.000000 19 C 2.924931 2.456226 3.927704 0.000000 20 C 3.478262 3.377198 4.541155 2.287641 0.000000 21 O 3.197454 2.680976 4.228139 1.394526 1.396203 22 O 3.435186 2.730138 4.253670 1.198239 3.418869 23 O 4.327439 4.237789 5.315151 3.418128 1.198341 21 22 23 21 O 0.000000 22 O 2.267259 0.000000 23 O 2.267499 4.480700 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085911 0.8980181 0.6833740 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.2914975473 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000060 -0.000001 -0.000210 Rot= 1.000000 0.000001 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681694161 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007009686 0.005038844 -0.003018820 2 6 -0.015708701 -0.001173035 -0.003153485 3 6 -0.015879413 0.000950173 -0.003177908 4 6 0.006967862 -0.004861493 -0.003109009 5 1 0.000810285 0.000876532 -0.001004131 6 1 0.000833816 -0.000856729 -0.001000492 7 6 0.011268225 0.011570121 0.007560611 8 1 -0.000112071 0.000868202 -0.000877749 9 6 0.011480897 -0.011494636 0.007430962 10 1 -0.000085947 -0.000872700 -0.000889836 11 1 -0.000467249 -0.000865433 0.000158898 12 1 -0.000458942 0.000848515 0.000169847 13 6 0.002323816 0.000731101 -0.000660168 14 1 -0.000177969 -0.000702846 0.000708913 15 1 0.000202464 -0.000988493 0.000638691 16 6 0.002384839 -0.000660973 -0.000671325 17 1 -0.000173672 0.000712480 0.000719421 18 1 0.000203055 0.000993979 0.000625634 19 6 0.001217192 -0.005872132 -0.004457495 20 6 0.001284039 0.005770990 -0.004455675 21 8 -0.007855680 0.000059934 0.005837403 22 8 -0.002553867 0.005346200 0.001331646 23 8 -0.002512669 -0.005418603 0.001294067 ------------------------------------------------------------------- Cartesian Forces: Max 0.015879413 RMS 0.004863852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000226277 Magnitude of corrector gradient = 0.0402460725 Magnitude of analytic gradient = 0.0404021861 Magnitude of difference = 0.0013176446 Angle between gradients (degrees)= 1.8591 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007177 at pt 1 Maximum DWI gradient std dev = 0.011715440 at pt 31 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 = 0.21993 NET REACTION COORDINATE UP TO THIS POINT = 0.21993 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385205 0.703586 -0.647026 2 6 0 1.357791 1.351348 0.085698 3 6 0 1.390785 -1.344299 0.083570 4 6 0 2.399932 -0.671686 -0.649580 5 1 0 2.992773 1.264707 -1.352489 6 1 0 3.018595 -1.216993 -1.357831 7 6 0 -0.274824 0.718975 -1.090296 8 1 0 -0.069614 1.325361 -1.963433 9 6 0 -0.273131 -0.714682 -1.097505 10 1 0 -0.056732 -1.315332 -1.971513 11 1 0 1.312368 -2.425020 -0.012623 12 1 0 1.264202 2.431855 0.000048 13 6 0 1.023353 -0.781467 1.446890 14 1 0 0.073220 -1.197775 1.790778 15 1 0 1.778334 -1.139305 2.158093 16 6 0 1.008890 0.775131 1.449812 17 1 0 0.053298 1.171405 1.801985 18 1 0 1.761835 1.144201 2.157111 19 6 0 -1.382560 1.137321 -0.200964 20 6 0 -1.372013 -1.147629 -0.207890 21 8 0 -1.912552 -0.008284 0.397117 22 8 0 -1.785279 2.234463 0.077066 23 8 0 -1.765426 -2.248850 0.067714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418471 0.000000 3 C 2.390915 2.695850 0.000000 4 C 1.375353 2.391518 1.417143 0.000000 5 H 1.087048 2.179232 3.381648 2.143632 0.000000 6 H 2.143607 3.382074 2.177983 1.087071 2.481840 7 C 2.696753 2.109097 2.899882 3.046717 3.323215 8 H 2.854062 2.497418 3.667434 3.437014 3.123323 9 C 3.046501 2.885889 2.135409 2.710673 3.827418 10 H 3.434145 3.652968 2.513864 2.863037 4.042187 11 H 3.367732 3.777921 1.087824 2.159326 4.270022 12 H 2.159229 1.087929 3.779198 3.368066 2.485870 13 C 2.905944 2.552175 1.520009 2.510420 3.987727 14 H 3.860484 3.324974 2.161483 3.412581 4.946487 15 H 3.410752 3.267267 2.120345 2.913431 4.424740 16 C 2.509201 1.521370 2.550381 2.904432 3.468193 17 H 3.413840 2.163267 3.327249 3.861845 4.312763 18 H 2.906186 2.120593 3.260350 3.403253 3.721158 19 C 3.818789 2.763604 3.732404 4.216753 4.526121 20 C 4.211475 3.712534 2.785082 3.827425 5.116720 21 O 4.479699 3.555380 3.577049 4.487003 5.361328 22 O 4.501203 3.264790 4.784868 5.146815 5.080731 23 O 5.143488 4.766156 3.283311 4.511337 6.082970 6 7 8 9 10 6 H 0.000000 7 C 3.829642 0.000000 8 H 4.045659 1.082674 0.000000 9 C 3.339992 1.433677 2.225540 0.000000 10 H 3.137501 2.227670 2.640737 1.082358 0.000000 11 H 2.485986 3.683105 4.447572 2.572165 2.634975 12 H 4.270343 2.547824 2.618903 3.669975 4.435463 13 C 3.469458 3.220855 4.154950 2.856445 3.624511 14 H 4.311537 3.477881 4.525563 2.948816 3.766370 15 H 3.729076 4.268570 5.145529 3.871399 4.522399 16 C 3.986268 2.846616 3.621625 3.217444 4.148621 17 H 4.947916 2.945784 3.770568 3.474323 4.520537 18 H 4.416956 3.856741 4.512860 4.264863 5.138290 19 C 5.123602 1.480879 2.205784 2.337634 3.302752 20 C 4.539231 2.338092 3.300584 1.478648 2.206458 21 O 5.371874 2.328832 3.278296 2.328217 3.280679 22 O 6.086763 2.437399 2.816666 3.516201 4.448101 23 O 5.097428 3.517225 4.447058 2.436873 2.819493 11 12 13 14 15 11 H 0.000000 12 H 4.857131 0.000000 13 C 2.216975 3.532251 0.000000 14 H 2.508760 4.218930 1.092851 0.000000 15 H 2.565579 4.204126 1.097203 1.745208 0.000000 16 C 3.531541 2.216243 1.556668 2.209999 2.181461 17 H 4.220466 2.510378 2.209255 2.369290 2.905502 18 H 4.201084 2.560978 2.181277 2.910408 2.283567 19 C 4.470837 2.953231 3.490786 3.396911 4.554056 20 C 2.979222 4.450345 2.934306 2.466960 3.939877 21 O 4.050755 4.025382 3.212378 2.701939 4.242980 22 O 5.595914 3.056833 4.342887 4.262756 5.330321 23 O 3.083879 5.576040 3.439858 2.730262 4.261338 16 17 18 19 20 16 C 0.000000 17 H 1.092802 0.000000 18 H 1.097000 1.745266 0.000000 19 C 2.928358 2.464681 3.930367 0.000000 20 C 3.480472 3.383641 4.546066 2.284984 0.000000 21 O 3.202613 2.688844 4.234019 1.396783 1.398686 22 O 3.438236 2.736019 4.254089 1.201335 3.419143 23 O 4.330299 4.244243 5.321649 3.418323 1.201424 21 22 23 21 O 0.000000 22 O 2.269041 0.000000 23 O 2.269425 4.483367 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2082648 0.8985040 0.6830097 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.8173602047 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000024 0.000002 0.000062 Rot= 1.000000 -0.000001 -0.000023 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684550078 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-01 1.42D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-02 5.05D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-04 1.69D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.22D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-09 6.93D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-12 1.45D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004295094 -0.001057992 -0.002439243 2 6 -0.016049342 -0.003436941 -0.007892496 3 6 -0.016186607 0.003247855 -0.007843925 4 6 0.004165928 0.001164129 -0.002465655 5 1 0.000729137 0.000336450 0.000288780 6 1 0.000731262 -0.000327515 0.000290663 7 6 0.014519177 0.007219570 0.010544803 8 1 -0.000429516 0.000039079 -0.000085578 9 6 0.014645426 -0.007116100 0.010429392 10 1 -0.000426546 -0.000040986 -0.000103677 11 1 -0.000663221 0.000089736 -0.000003267 12 1 -0.000619417 -0.000094777 0.000018520 13 6 0.001413794 0.000031823 0.000422725 14 1 0.000144078 0.000061393 0.000416847 15 1 0.000367419 -0.000322545 -0.000368474 16 6 0.001473402 0.000038419 0.000389504 17 1 0.000157179 -0.000047727 0.000412066 18 1 0.000368671 0.000330661 -0.000375860 19 6 -0.001007645 -0.000022881 -0.000900678 20 6 -0.000905930 -0.000058186 -0.000912341 21 8 -0.004411711 0.000014847 0.000954535 22 8 -0.001159403 0.000628713 -0.000375955 23 8 -0.001151232 -0.000677024 -0.000400686 ------------------------------------------------------------------- Cartesian Forces: Max 0.016186607 RMS 0.004662712 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 = 0.000000805 at pt 26 Maximum DWI gradient std dev = 0.017933409 at pt 26 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 = 0.25500 NET REACTION COORDINATE UP TO THIS POINT = 0.47494 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388620 0.701821 -0.649262 2 6 0 1.341884 1.347367 0.077165 3 6 0 1.374745 -1.340499 0.075105 4 6 0 2.403224 -0.669834 -0.651829 5 1 0 3.002096 1.267522 -1.346350 6 1 0 3.027901 -1.219695 -1.351679 7 6 0 -0.260175 0.725359 -1.079064 8 1 0 -0.074549 1.323983 -1.963410 9 6 0 -0.258383 -0.720962 -1.086385 10 1 0 -0.061685 -1.313967 -1.971710 11 1 0 1.304746 -2.422866 -0.013907 12 1 0 1.257157 2.429657 -0.000955 13 6 0 1.024505 -0.781408 1.447111 14 1 0 0.075337 -1.196531 1.795770 15 1 0 1.783314 -1.142355 2.152526 16 6 0 1.010094 0.775139 1.449992 17 1 0 0.055548 1.170317 1.806889 18 1 0 1.766798 1.147375 2.151463 19 6 0 -1.383274 1.137637 -0.201305 20 6 0 -1.372638 -1.148009 -0.208242 21 8 0 -1.915189 -0.008283 0.396949 22 8 0 -1.786171 2.234722 0.076674 23 8 0 -1.766310 -2.249141 0.067305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428315 0.000000 3 C 2.392430 2.688067 0.000000 4 C 1.371735 2.393110 1.426882 0.000000 5 H 1.087337 2.188396 3.386824 2.143445 0.000000 6 H 2.143430 3.387337 2.187060 1.087363 2.487356 7 C 2.683542 2.071316 2.876254 3.036904 3.317799 8 H 2.860293 2.484105 3.654512 3.440191 3.138423 9 C 3.036776 2.862286 2.097616 2.697333 3.827841 10 H 3.437479 3.640136 2.500697 2.869280 4.054863 11 H 3.367808 3.771515 1.088275 2.164884 4.274970 12 H 2.164700 1.088409 3.772756 3.368078 2.491076 13 C 2.907844 2.551305 1.522384 2.513735 3.989035 14 H 3.864350 3.321017 2.160990 3.418656 4.950797 15 H 3.408430 3.271192 2.126468 2.910665 4.419850 16 C 2.512484 1.523871 2.549354 2.906270 3.468435 17 H 3.419853 2.162857 3.323185 3.865622 4.316771 18 H 2.903315 2.126795 3.264121 3.400842 3.711481 19 C 3.823321 2.747365 3.718095 4.219892 4.534255 20 C 4.214669 3.698240 2.768656 3.831782 5.125268 21 O 4.485708 3.542396 3.563994 4.492914 5.370890 22 O 4.506179 3.251480 4.772169 5.149581 5.088022 23 O 5.146367 4.753507 3.269850 4.516235 6.091226 6 7 8 9 10 6 H 0.000000 7 C 3.830012 0.000000 8 H 4.058289 1.083917 0.000000 9 C 3.334483 1.446340 2.232659 0.000000 10 H 3.152596 2.234964 2.637994 1.083580 0.000000 11 H 2.491289 3.673534 4.443185 2.547559 2.632448 12 H 4.275249 2.523736 2.616713 3.660794 4.431471 13 C 3.469714 3.209721 4.155989 2.840433 3.626537 14 H 4.315623 3.474320 4.528453 2.940127 3.771799 15 H 3.719466 4.255276 5.145426 3.851836 4.521371 16 C 3.987514 2.830580 3.623396 3.206331 4.149833 17 H 4.952130 2.937072 3.775671 3.470810 4.523629 18 H 4.411961 3.837059 4.511533 4.251552 5.138298 19 C 5.132138 1.483842 2.202839 2.345876 3.300196 20 C 4.547233 2.346361 3.297937 1.481576 2.203624 21 O 5.381389 2.335790 3.276305 2.335208 3.278846 22 O 6.094955 2.437739 2.814434 3.524614 4.445551 23 O 5.104677 3.525657 4.444443 2.437248 2.817424 11 12 13 14 15 11 H 0.000000 12 H 4.852774 0.000000 13 C 2.215287 3.530150 0.000000 14 H 2.508042 4.215941 1.093074 0.000000 15 H 2.561673 4.203998 1.097126 1.745679 0.000000 16 C 3.529455 2.214434 1.556615 2.209257 2.183622 17 H 4.217435 2.509602 2.208517 2.366957 2.907421 18 H 4.201064 2.556733 2.183417 2.912294 2.289790 19 C 4.465171 2.946410 3.492479 3.400617 4.556991 20 C 2.971769 4.445051 2.936135 2.472863 3.941230 21 O 4.045614 4.020653 3.215955 2.707550 4.248188 22 O 5.590626 3.050552 4.344541 4.265442 5.334326 23 O 3.077037 5.571101 3.441912 2.736283 4.262975 16 17 18 19 20 16 C 0.000000 17 H 1.093024 0.000000 18 H 1.096915 1.745748 0.000000 19 C 2.930256 2.470651 3.931738 0.000000 20 C 3.482190 3.387492 4.548962 2.285681 0.000000 21 O 3.206233 2.694593 4.239209 1.397845 1.399854 22 O 3.440274 2.741993 4.255662 1.201330 3.419803 23 O 4.332033 4.247118 5.325682 3.418937 1.201415 21 22 23 21 O 0.000000 22 O 2.269425 0.000000 23 O 2.269863 4.483917 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100858 0.9000286 0.6833834 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.0774762464 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000083 0.000004 0.000087 Rot= 1.000000 -0.000001 -0.000009 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.687758290 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.99D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.11D-02 5.33D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.51D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.77D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-09 6.49D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-12 1.40D-07. 8 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003193336 -0.002452538 -0.002447966 2 6 -0.018705877 -0.005168096 -0.010618243 3 6 -0.018878392 0.004967395 -0.010528912 4 6 0.003065571 0.002539085 -0.002451289 5 1 0.000995456 0.000220013 0.000833705 6 1 0.000992724 -0.000208145 0.000835496 7 6 0.017404649 0.006987116 0.013793665 8 1 -0.000526827 -0.000389679 0.000145645 9 6 0.017522161 -0.006867709 0.013670674 10 1 -0.000538322 0.000389989 0.000123213 11 1 -0.000681976 0.000290135 -0.000193451 12 1 -0.000622459 -0.000296752 -0.000165607 13 6 0.001131179 0.000139726 -0.000010929 14 1 0.000223340 0.000133388 0.000513557 15 1 0.000520127 -0.000262467 -0.000652542 16 6 0.001179973 -0.000064991 -0.000069433 17 1 0.000234860 -0.000118438 0.000503464 18 1 0.000516151 0.000277017 -0.000660371 19 6 -0.000437646 0.000535674 0.000132101 20 6 -0.000352598 -0.000595276 0.000125858 21 8 -0.003411078 -0.000012750 -0.001324180 22 8 -0.001420054 0.000162658 -0.000763245 23 8 -0.001404301 -0.000205357 -0.000791212 ------------------------------------------------------------------- Cartesian Forces: Max 0.018878392 RMS 0.005567035 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 = 0.000001135 at pt 18 Maximum DWI gradient std dev = 0.004315296 at pt 17 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 = 0.26199 NET REACTION COORDINATE UP TO THIS POINT = 0.73692 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390913 0.699589 -0.651244 2 6 0 1.326077 1.342829 0.068012 3 6 0 1.358781 -1.336129 0.066026 4 6 0 2.405417 -0.667536 -0.653806 5 1 0 3.012833 1.269745 -1.337192 6 1 0 3.038619 -1.221783 -1.342508 7 6 0 -0.245494 0.730981 -1.067017 8 1 0 -0.079235 1.320120 -1.962647 9 6 0 -0.243602 -0.726488 -1.074434 10 1 0 -0.066504 -1.310092 -1.971183 11 1 0 1.298106 -2.419940 -0.016330 12 1 0 1.251114 2.426700 -0.003104 13 6 0 1.025325 -0.781251 1.446897 14 1 0 0.077552 -1.195270 1.800972 15 1 0 1.788814 -1.144797 2.145628 16 6 0 1.010948 0.775043 1.449724 17 1 0 0.057864 1.169196 1.811972 18 1 0 1.772234 1.149977 2.144489 19 6 0 -1.383350 1.138110 -0.200953 20 6 0 -1.372652 -1.148521 -0.207892 21 8 0 -1.917083 -0.008296 0.395747 22 8 0 -1.787104 2.234786 0.076162 23 8 0 -1.767232 -2.249231 0.066775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436999 0.000000 3 C 2.392472 2.679158 0.000000 4 C 1.367204 2.393233 1.435486 0.000000 5 H 1.087376 2.196608 3.390500 2.142202 0.000000 6 H 2.142205 3.391107 2.195198 1.087403 2.491668 7 C 2.669175 2.032851 2.851391 3.025545 3.313602 8 H 2.864694 2.469614 3.638552 3.440544 3.155094 9 C 3.025468 2.837454 2.059112 2.682854 3.828624 10 H 3.438016 3.624305 2.486430 2.873805 4.066918 11 H 3.365829 3.763818 1.088628 2.168741 4.277703 12 H 2.168442 1.088785 3.765003 3.366025 2.494392 13 C 2.908593 2.550194 1.525086 2.516056 3.988474 14 H 3.867234 3.317214 2.161349 3.423945 4.953812 15 H 3.403936 3.273973 2.132201 2.905995 4.411153 16 C 2.514769 1.526701 2.548069 2.906960 3.466868 17 H 3.425067 2.163310 3.319242 3.868417 4.319628 18 H 2.898576 2.132605 3.266753 3.396282 3.698045 19 C 3.826241 2.730429 3.703028 4.221396 4.542553 20 C 4.216219 3.683217 2.751537 3.834579 5.133791 21 O 4.489558 3.528602 3.550091 4.496685 5.379642 22 O 4.510186 3.238448 4.759005 5.151074 5.095908 23 O 5.147938 4.740407 3.256642 4.520177 6.099454 6 7 8 9 10 6 H 0.000000 7 C 3.830741 0.000000 8 H 4.070241 1.084840 0.000000 9 C 3.330188 1.457489 2.237084 0.000000 10 H 3.169355 2.239539 2.630257 1.084489 0.000000 11 H 2.494737 3.662642 4.435456 2.522742 2.629709 12 H 4.277921 2.499442 2.614222 3.650276 4.424146 13 C 3.468170 3.197123 4.154613 2.823169 3.626987 14 H 4.318575 3.469894 4.529525 2.931016 3.776651 15 H 3.706080 4.240052 5.142310 3.830730 4.518590 16 C 3.986894 2.813286 3.623518 3.193723 4.148650 17 H 4.955040 2.927907 3.780122 3.466386 4.524886 18 H 4.403196 3.815830 4.508376 4.236293 5.135334 19 C 5.140627 1.486787 2.199410 2.353448 3.295677 20 C 4.555440 2.353957 3.293370 1.484507 2.200301 21 O 5.390089 2.341030 3.271757 2.340464 3.274397 22 O 6.103122 2.438207 2.812503 3.532055 4.440523 23 O 5.112526 3.533107 4.439387 2.437735 2.815623 11 12 13 14 15 11 H 0.000000 12 H 4.846886 0.000000 13 C 2.213762 3.527666 0.000000 14 H 2.508417 4.213146 1.093186 0.000000 15 H 2.557507 4.202590 1.096953 1.746354 0.000000 16 C 3.526995 2.212771 1.556363 2.208334 2.185211 17 H 4.214592 2.509913 2.207601 2.364573 2.908965 18 H 4.199791 2.552203 2.184983 2.913784 2.294835 19 C 4.459149 2.939389 3.493003 3.403909 4.558589 20 C 2.964144 4.439402 2.936581 2.478066 3.941312 21 O 4.040207 4.015689 3.218718 2.713325 4.252928 22 O 5.585118 3.045305 4.345705 4.268160 5.337739 23 O 3.071212 5.565935 3.443556 2.742536 4.264606 16 17 18 19 20 16 C 0.000000 17 H 1.093138 0.000000 18 H 1.096736 1.746426 0.000000 19 C 2.930737 2.475870 3.931787 0.000000 20 C 3.482721 3.390876 4.550506 2.286667 0.000000 21 O 3.209028 2.700481 4.243909 1.398274 1.400321 22 O 3.441892 2.748167 4.257191 1.201045 3.420413 23 O 4.333252 4.249980 5.329103 3.419521 1.201124 21 22 23 21 O 0.000000 22 O 2.269459 0.000000 23 O 2.269905 4.484071 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2126542 0.9020366 0.6840286 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6040606576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000147 0.000004 0.000114 Rot= 1.000000 -0.000001 0.000002 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.691639691 A.U. after 13 cycles NFock= 13 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: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.16D-02 4.05D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.38D-07 1.00D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.80D-10 6.03D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-12 1.28D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.34D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002697350 -0.002952109 -0.002669442 2 6 -0.021696662 -0.006366524 -0.012813719 3 6 -0.021945018 0.006151541 -0.012721608 4 6 0.002578493 0.003035904 -0.002655632 5 1 0.001255352 0.000222853 0.001196917 6 1 0.001253185 -0.000207110 0.001199063 7 6 0.020197500 0.007566521 0.016781883 8 1 -0.000494732 -0.000585359 0.000245657 9 6 0.020355439 -0.007445530 0.016663742 10 1 -0.000515781 0.000588819 0.000220858 11 1 -0.000745569 0.000381005 -0.000319333 12 1 -0.000677158 -0.000387593 -0.000289179 13 6 0.000978557 0.000240452 -0.000536262 14 1 0.000265321 0.000139077 0.000603507 15 1 0.000629224 -0.000259295 -0.000855202 16 6 0.001015035 -0.000157720 -0.000616283 17 1 0.000275323 -0.000123239 0.000588990 18 1 0.000620141 0.000279299 -0.000863229 19 6 0.000240616 0.000680865 0.000803350 20 6 0.000309473 -0.000725557 0.000809527 21 8 -0.003114173 -0.000032269 -0.002748339 22 8 -0.001753088 0.000033832 -0.000996070 23 8 -0.001728829 -0.000077864 -0.001029198 ------------------------------------------------------------------- Cartesian Forces: Max 0.021945018 RMS 0.006527328 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 = 0.000001777 at pt 27 Maximum DWI gradient std dev = 0.003469963 at pt 12 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 = 0.26240 NET REACTION COORDINATE UP TO THIS POINT = 0.99932 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392620 0.697430 -0.653120 2 6 0 1.310437 1.338195 0.058695 3 6 0 1.342940 -1.331644 0.056763 4 6 0 2.407044 -0.665319 -0.655667 5 1 0 3.024092 1.271904 -1.326611 6 1 0 3.049872 -1.223795 -1.331908 7 6 0 -0.230950 0.736279 -1.054690 8 1 0 -0.082902 1.315360 -1.961086 9 6 0 -0.228930 -0.731706 -1.062177 10 1 0 -0.070352 -1.305304 -1.969844 11 1 0 1.291768 -2.416773 -0.019275 12 1 0 1.245357 2.423505 -0.005798 13 6 0 1.025941 -0.781056 1.446354 14 1 0 0.079792 -1.194154 1.806139 15 1 0 1.794347 -1.146963 2.138120 16 6 0 1.011585 0.774908 1.449123 17 1 0 0.060181 1.168213 1.817002 18 1 0 1.777671 1.152321 2.136920 19 6 0 -1.382984 1.138608 -0.200225 20 6 0 -1.372244 -1.149045 -0.207154 21 8 0 -1.918651 -0.008316 0.394077 22 8 0 -1.788068 2.234777 0.075608 23 8 0 -1.768182 -2.249246 0.066203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445123 0.000000 3 C 2.392259 2.670038 0.000000 4 C 1.362828 2.393101 1.443559 0.000000 5 H 1.087367 2.204559 3.393885 2.140969 0.000000 6 H 2.140991 3.394585 2.203102 1.087394 2.495838 7 C 2.654409 1.994443 2.826440 3.013753 3.310005 8 H 2.867198 2.453860 3.620962 3.439047 3.171412 9 C 3.013683 2.812561 2.020576 2.667961 3.829690 10 H 3.436705 3.606888 2.470875 2.876479 4.078153 11 H 3.363316 3.755825 1.088993 2.171733 4.279767 12 H 2.171307 1.089170 3.756937 3.363433 2.496924 13 C 2.908871 2.549071 1.527940 2.517803 3.987053 14 H 3.869783 3.313736 2.162120 3.428740 4.956256 15 H 3.398638 3.276308 2.137738 2.900452 4.400859 16 C 2.516482 1.529671 2.546767 2.907180 3.464374 17 H 3.429783 2.164181 3.315599 3.870878 4.321785 18 H 2.892994 2.138195 3.268965 3.390939 3.682922 19 C 3.828177 2.713189 3.687661 4.222072 4.550696 20 C 4.216937 3.667944 2.734084 3.836427 5.142173 21 O 4.492412 3.514625 3.535951 4.499473 5.387991 22 O 4.513606 3.225660 4.745832 5.152115 5.103942 23 O 5.149039 4.727334 3.243634 4.523542 6.107726 6 7 8 9 10 6 H 0.000000 7 C 3.831779 0.000000 8 H 4.081354 1.085728 0.000000 9 C 3.326477 1.468005 2.240500 0.000000 10 H 3.185813 2.243069 2.620709 1.085367 0.000000 11 H 2.497425 3.651368 4.425965 2.497923 2.625919 12 H 4.279911 2.475154 2.610633 3.639342 4.415040 13 C 3.465697 3.183913 4.151523 2.805328 3.625894 14 H 4.320833 3.465181 4.529472 2.921713 3.780602 15 H 3.690981 4.224034 5.137177 3.808936 4.514149 16 C 3.985418 2.795436 3.622087 3.180470 4.145745 17 H 4.957378 2.918552 3.783659 3.461640 4.524990 18 H 4.392857 3.793946 4.503550 4.220217 5.130363 19 C 5.148968 1.489686 2.195925 2.360694 3.290480 20 C 4.563526 2.361211 3.288156 1.487415 2.196911 21 O 5.398392 2.345567 3.266326 2.345022 3.269023 22 O 6.111341 2.438788 2.810879 3.539136 4.434704 23 O 5.120538 3.540176 4.433564 2.438333 2.814097 11 12 13 14 15 11 H 0.000000 12 H 4.840519 0.000000 13 C 2.212308 3.525068 0.000000 14 H 2.509148 4.210596 1.093294 0.000000 15 H 2.553304 4.200716 1.096757 1.747036 0.000000 16 C 3.524419 2.211179 1.556033 2.207467 2.186555 17 H 4.211989 2.510578 2.206745 2.362474 2.910410 18 H 4.198061 2.547648 2.186305 2.915160 2.299346 19 C 4.452839 2.932054 3.492743 3.406903 4.559290 20 C 2.956246 4.433451 2.936119 2.482698 3.940509 21 O 4.034640 4.010561 3.221030 2.719174 4.257295 22 O 5.579544 3.040380 4.346590 4.270973 5.340770 23 O 3.065725 5.560684 3.444927 2.748746 4.266085 16 17 18 19 20 16 C 0.000000 17 H 1.093249 0.000000 18 H 1.096537 1.747103 0.000000 19 C 2.930288 2.480486 3.930926 0.000000 20 C 3.482455 3.393926 4.551146 2.287688 0.000000 21 O 3.211363 2.706422 4.248221 1.398417 1.400465 22 O 3.443228 2.754277 4.258546 1.200735 3.420982 23 O 4.334176 4.252910 5.332130 3.420075 1.200805 21 22 23 21 O 0.000000 22 O 2.269348 0.000000 23 O 2.269782 4.484077 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2155108 0.9042788 0.6847751 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2473888902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000184 0.000005 0.000133 Rot= 1.000000 -0.000001 0.000010 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.696124780 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.98D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.19D-02 4.89D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.54D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.05D-07 9.27D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.14D-10 5.56D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-12 1.34D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.34D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002344022 -0.003131074 -0.002914807 2 6 -0.024370335 -0.007252890 -0.014703433 3 6 -0.024737456 0.007041553 -0.014646476 4 6 0.002233479 0.003216761 -0.002887008 5 1 0.001463982 0.000258243 0.001505425 6 1 0.001463834 -0.000239327 0.001509110 7 6 0.022735424 0.008156875 0.019377911 8 1 -0.000422403 -0.000726178 0.000353289 9 6 0.022976289 -0.008052102 0.019292216 10 1 -0.000449876 0.000731629 0.000328029 11 1 -0.000826897 0.000448936 -0.000408568 12 1 -0.000751712 -0.000455264 -0.000377279 13 6 0.000842191 0.000312979 -0.001060584 14 1 0.000303069 0.000141318 0.000677804 15 1 0.000712391 -0.000271888 -0.001034823 16 6 0.000868759 -0.000220370 -0.001155133 17 1 0.000311984 -0.000123716 0.000659668 18 1 0.000698403 0.000296104 -0.001041514 19 6 0.000842123 0.000791880 0.001384667 20 6 0.000897849 -0.000826129 0.001409896 21 8 -0.003092717 -0.000049467 -0.003829179 22 8 -0.002036772 -0.000085056 -0.001200304 23 8 -0.002005630 0.000037184 -0.001238909 ------------------------------------------------------------------- Cartesian Forces: Max 0.024737456 RMS 0.007394969 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 = 0.000002249 at pt 28 Maximum DWI gradient std dev = 0.002951666 at pt 24 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 = 0.26245 NET REACTION COORDINATE UP TO THIS POINT = 1.26178 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393931 0.695453 -0.654935 2 6 0 1.294961 1.333579 0.049294 3 6 0 1.327197 -1.327152 0.047378 4 6 0 2.408287 -0.663290 -0.657460 5 1 0 3.035540 1.274157 -1.315050 6 1 0 3.061333 -1.225897 -1.320315 7 6 0 -0.216498 0.741339 -1.042203 8 1 0 -0.085557 1.310102 -1.958766 9 6 0 -0.214301 -0.736711 -1.049724 10 1 0 -0.073207 -1.300013 -1.967719 11 1 0 1.285482 -2.413486 -0.022504 12 1 0 1.239635 2.420192 -0.008795 13 6 0 1.026409 -0.780844 1.445548 14 1 0 0.082053 -1.193142 1.811252 15 1 0 1.799833 -1.149009 2.130152 16 6 0 1.012068 0.774756 1.448257 17 1 0 0.062506 1.167335 1.821969 18 1 0 1.783037 1.154553 2.128914 19 6 0 -1.382307 1.139111 -0.199229 20 6 0 -1.371535 -1.149567 -0.206136 21 8 0 -1.920080 -0.008343 0.392131 22 8 0 -1.789050 2.234713 0.075020 23 8 0 -1.769149 -2.249206 0.065596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452886 0.000000 3 C 2.392090 2.660927 0.000000 4 C 1.358821 2.393007 1.451297 0.000000 5 H 1.087342 2.212370 3.397271 2.139993 0.000000 6 H 2.140034 3.398061 2.210896 1.087369 2.500193 7 C 2.639398 1.956176 2.801578 3.001750 3.306674 8 H 2.868035 2.436942 3.602165 3.436121 3.186990 9 C 3.001637 2.787798 1.982037 2.652778 3.830856 10 H 3.433956 3.588319 2.454075 2.877500 4.088599 11 H 3.360674 3.747765 1.089378 2.174177 4.281599 12 H 2.173619 1.089570 3.748788 3.360710 2.498994 13 C 2.908883 2.548025 1.530950 2.519137 3.985040 14 H 3.872162 3.310583 2.163237 3.433168 4.958267 15 H 3.392890 3.278432 2.143145 2.894292 4.389547 16 C 2.517787 1.532779 2.545543 2.907138 3.461171 17 H 3.434132 2.165401 3.312262 3.873170 4.323335 18 H 2.886828 2.143615 3.271000 3.385169 3.666600 19 C 3.829422 2.695802 3.672150 4.222230 4.558582 20 C 4.217138 3.652597 2.716425 3.837605 5.150383 21 O 4.494704 3.500683 3.521778 4.501706 5.396058 22 O 4.516578 3.213071 4.732720 5.152920 5.111910 23 O 5.149894 4.714380 3.230770 4.526467 6.115987 6 7 8 9 10 6 H 0.000000 7 C 3.832954 0.000000 8 H 4.091677 1.086611 0.000000 9 C 3.322996 1.478071 2.243296 0.000000 10 H 3.201557 2.245936 2.610160 1.086246 0.000000 11 H 2.499665 3.639869 4.415197 2.473076 2.621015 12 H 4.281663 2.450879 2.605920 3.628154 4.404641 13 C 3.462512 3.170295 4.147033 2.787058 3.623408 14 H 4.322486 3.460283 4.528505 2.912273 3.783668 15 H 3.674645 4.207476 5.130417 3.786600 4.508174 16 C 3.983352 2.777209 3.619279 3.166769 4.141423 17 H 4.959281 2.909089 3.786326 3.456680 4.524153 18 H 4.381525 3.771587 4.497217 4.203567 5.123762 19 C 5.157134 1.492628 2.192434 2.367760 3.284909 20 C 4.571383 2.368258 3.282595 1.490396 2.193505 21 O 5.406421 2.349793 3.260443 2.349286 3.263164 22 O 6.119558 2.439523 2.809462 3.546018 4.428452 23 O 5.128495 3.547013 4.427324 2.439084 2.812748 11 12 13 14 15 11 H 0.000000 12 H 4.833915 0.000000 13 C 2.210840 3.522388 0.000000 14 H 2.510008 4.208177 1.093406 0.000000 15 H 2.548997 4.198586 1.096546 1.747688 0.000000 16 C 3.521758 2.209581 1.555669 2.206653 2.187791 17 H 4.209516 2.511371 2.205947 2.360582 2.911826 18 H 4.196077 2.543016 2.187518 2.916492 2.303624 19 C 4.446265 2.924383 3.491910 3.409661 4.559335 20 C 2.948042 4.427227 2.934988 2.486900 3.939013 21 O 4.028928 4.005288 3.223080 2.725104 4.261408 22 O 5.573868 3.035517 4.347268 4.273841 5.343522 23 O 3.060313 5.555321 3.446084 2.754911 4.267371 16 17 18 19 20 16 C 0.000000 17 H 1.093365 0.000000 18 H 1.096326 1.747742 0.000000 19 C 2.929164 2.484658 3.929363 0.000000 20 C 3.481609 3.396722 4.551126 2.288714 0.000000 21 O 3.213432 2.712435 4.252272 1.398412 1.400435 22 O 3.444346 2.760324 4.259698 1.200415 3.421509 23 O 4.334890 4.255885 5.334873 3.420595 1.200475 21 22 23 21 O 0.000000 22 O 2.269147 0.000000 23 O 2.269554 4.483973 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2185370 0.9066685 0.6855716 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9646663766 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.60D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000208 0.000005 0.000150 Rot= 1.000000 -0.000001 0.000017 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.701132948 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-04 1.90D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.78D-07 8.62D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.65D-10 5.06D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-12 1.51D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001977858 -0.003109128 -0.003117022 2 6 -0.026503677 -0.007903016 -0.016280842 3 6 -0.027034452 0.007719541 -0.016299144 4 6 0.001871836 0.003197575 -0.003078068 5 1 0.001624379 0.000302583 0.001780135 6 1 0.001626374 -0.000281217 0.001786052 7 6 0.024857003 0.008558382 0.021565516 8 1 -0.000314265 -0.000841849 0.000476997 9 6 0.025221661 -0.008490972 0.021545440 10 1 -0.000345499 0.000848244 0.000454205 11 1 -0.000915468 0.000505573 -0.000485398 12 1 -0.000834361 -0.000510683 -0.000453376 13 6 0.000703031 0.000365719 -0.001592553 14 1 0.000336464 0.000143153 0.000738648 15 1 0.000777977 -0.000288199 -0.001199865 16 6 0.000723724 -0.000261478 -0.001692464 17 1 0.000344729 -0.000123019 0.000717408 18 1 0.000759395 0.000315336 -0.001203159 19 6 0.001403133 0.000868035 0.001932275 20 6 0.001448710 -0.000895014 0.001982808 21 8 -0.003211989 -0.000066380 -0.004740331 22 8 -0.002276436 -0.000203919 -0.001396608 23 8 -0.002240127 0.000150733 -0.001440655 ------------------------------------------------------------------- Cartesian Forces: Max 0.027034452 RMS 0.008120611 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 = 0.000002626 at pt 28 Maximum DWI gradient std dev = 0.002573778 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 = 0.26247 NET REACTION COORDINATE UP TO THIS POINT = 1.52424 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394915 0.693687 -0.656701 2 6 0 1.279673 1.329020 0.039838 3 6 0 1.311559 -1.322683 0.037883 4 6 0 2.409210 -0.661474 -0.659203 5 1 0 3.047030 1.276548 -1.302666 6 1 0 3.072846 -1.228134 -1.307887 7 6 0 -0.202124 0.746166 -1.029591 8 1 0 -0.087198 1.304494 -1.955702 9 6 0 -0.199684 -0.741514 -1.037096 10 1 0 -0.075052 -1.294372 -1.964808 11 1 0 1.279095 -2.410105 -0.025976 12 1 0 1.233809 2.416799 -0.012048 13 6 0 1.026762 -0.780624 1.444504 14 1 0 0.084349 -1.192202 1.816326 15 1 0 1.805276 -1.151001 2.121751 16 6 0 1.012433 0.774598 1.447159 17 1 0 0.064856 1.166538 1.826890 18 1 0 1.788338 1.156730 2.120507 19 6 0 -1.381376 1.139610 -0.198009 20 6 0 -1.370580 -1.150079 -0.204879 21 8 0 -1.921466 -0.008374 0.389976 22 8 0 -1.790046 2.234604 0.074395 23 8 0 -1.770129 -2.249120 0.064952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460336 0.000000 3 C 2.392041 2.651896 0.000000 4 C 1.355239 2.393027 1.458755 0.000000 5 H 1.087313 2.220050 3.400725 2.139342 0.000000 6 H 2.139400 3.401598 2.218597 1.087340 2.504820 7 C 2.624198 1.918102 2.776846 2.989599 3.303464 8 H 2.867294 2.418908 3.582312 3.431908 3.201658 9 C 2.989389 2.763221 1.943500 2.637335 3.832003 10 H 3.429907 3.568763 2.436034 2.876930 4.098226 11 H 3.358035 3.739704 1.089779 2.176201 4.283333 12 H 2.175513 1.089981 3.740623 3.357996 2.500728 13 C 2.908695 2.547086 1.534119 2.520108 3.982510 14 H 3.874424 3.307759 2.164701 3.437281 4.959871 15 H 3.386790 3.280415 2.148427 2.887573 4.377394 16 C 2.518736 1.536019 2.544430 2.906897 3.457322 17 H 3.438166 2.166964 3.309235 3.875342 4.324301 18 H 2.880144 2.148863 3.272939 3.379073 3.649216 19 C 3.830094 2.678363 3.656560 4.221984 4.566158 20 C 4.216939 3.637260 2.698628 3.838224 5.158385 21 O 4.496618 3.486905 3.507681 4.503562 5.403889 22 O 4.519163 3.200695 4.719701 5.153561 5.119714 23 O 5.150582 4.701596 3.218046 4.529007 6.124192 6 7 8 9 10 6 H 0.000000 7 C 3.834155 0.000000 8 H 4.101188 1.087484 0.000000 9 C 3.319575 1.487701 2.245582 0.000000 10 H 3.216395 2.248238 2.598911 1.087123 0.000000 11 H 2.501579 3.628126 4.403277 2.448131 2.614889 12 H 4.283316 2.426584 2.600014 3.616706 4.393083 13 C 3.458669 3.156326 4.141259 2.768400 3.619577 14 H 4.323554 3.455225 4.526711 2.902725 3.785872 15 H 3.657199 4.190447 5.122161 3.763756 4.500684 16 C 3.980769 2.758667 3.615168 3.152672 4.135793 17 H 4.960775 2.899564 3.788160 3.451530 4.522458 18 H 4.369374 3.748816 4.489427 4.186408 5.115655 19 C 5.165088 1.495647 2.188965 2.374677 3.279075 20 C 4.578947 2.375118 3.276794 1.493489 2.190106 21 O 5.414214 2.353856 3.254285 2.353415 3.257000 22 O 6.127723 2.440436 2.808219 3.552737 4.421903 23 O 5.136294 3.553646 4.420800 2.440017 2.811540 11 12 13 14 15 11 H 0.000000 12 H 4.827136 0.000000 13 C 2.209342 3.519648 0.000000 14 H 2.510933 4.205840 1.093522 0.000000 15 H 2.544591 4.196291 1.096324 1.748306 0.000000 16 C 3.519030 2.207966 1.555290 2.205885 2.188974 17 H 4.207120 2.512228 2.205203 2.358844 2.913243 18 H 4.193928 2.538320 2.188679 2.917805 2.307793 19 C 4.439389 2.916331 3.490598 3.412219 4.558830 20 C 2.939464 4.420706 2.933293 2.490755 3.936911 21 O 4.023048 3.999855 3.224972 2.731156 4.265354 22 O 5.568036 3.030572 4.347782 4.276760 5.346057 23 O 3.054825 5.549808 3.447063 2.761065 4.268467 16 17 18 19 20 16 C 0.000000 17 H 1.093487 0.000000 18 H 1.096107 1.748341 0.000000 19 C 2.927479 2.488479 3.927200 0.000000 20 C 3.480282 3.399305 4.550555 2.289725 0.000000 21 O 3.215345 2.718569 4.256154 1.398317 1.400292 22 O 3.445285 2.766346 4.260660 1.200095 3.421991 23 O 4.335438 4.258911 5.337397 3.421077 1.200141 21 22 23 21 O 0.000000 22 O 2.268879 0.000000 23 O 2.269248 4.483778 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2216966 0.9091699 0.6863981 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.7415072110 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.63D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000227 0.000005 0.000166 Rot= 1.000000 0.000000 0.000023 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.706563335 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-01 1.09D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-02 5.49D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-04 1.91D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.55D-07 8.02D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.31D-10 4.49D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-12 1.58D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001553054 -0.002943343 -0.003252884 2 6 -0.027982231 -0.008328750 -0.017494299 3 6 -0.028721078 0.008200087 -0.017629390 4 6 0.001444905 0.003034438 -0.003206273 5 1 0.001737148 0.000346062 0.002024682 6 1 0.001740633 -0.000323146 0.002033051 7 6 0.026443564 0.008700122 0.023310089 8 1 -0.000176362 -0.000938133 0.000609239 9 6 0.026970732 -0.008692161 0.023391380 10 1 -0.000208699 0.000944081 0.000592303 11 1 -0.001004765 0.000552154 -0.000558243 12 1 -0.000917867 -0.000554617 -0.000525309 13 6 0.000558635 0.000401906 -0.002136305 14 1 0.000366651 0.000142991 0.000786280 15 1 0.000828600 -0.000302980 -0.001350641 16 6 0.000578741 -0.000284513 -0.002230966 17 1 0.000374514 -0.000119684 0.000761970 18 1 0.000805702 0.000331589 -0.001348059 19 6 0.001945637 0.000909548 0.002460873 20 6 0.001985122 -0.000932124 0.002542395 21 8 -0.003411929 -0.000083513 -0.005547827 22 8 -0.002474994 -0.000324092 -0.001591441 23 8 -0.002435714 0.000264080 -0.001640625 ------------------------------------------------------------------- Cartesian Forces: Max 0.028721078 RMS 0.008674556 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 = 0.000002947 at pt 19 Maximum DWI gradient std dev = 0.002302934 at pt 25 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 = 0.26247 NET REACTION COORDINATE UP TO THIS POINT = 1.78671 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395603 0.692136 -0.658424 2 6 0 1.264605 1.324538 0.030349 3 6 0 1.296039 -1.318251 0.028286 4 6 0 2.409837 -0.659874 -0.660900 5 1 0 3.058486 1.279081 -1.289509 6 1 0 3.084332 -1.230515 -1.294672 7 6 0 -0.187835 0.750740 -1.016858 8 1 0 -0.087824 1.298595 -1.951912 9 6 0 -0.185069 -0.746102 -1.024286 10 1 0 -0.075870 -1.288452 -1.961115 11 1 0 1.272503 -2.406641 -0.029711 12 1 0 1.227785 2.413341 -0.015568 13 6 0 1.027019 -0.780401 1.443226 14 1 0 0.086702 -1.191324 1.821386 15 1 0 1.810700 -1.152963 2.112900 16 6 0 1.012702 0.774441 1.445835 17 1 0 0.067259 1.165817 1.831784 18 1 0 1.793602 1.158873 2.111696 19 6 0 -1.380212 1.140096 -0.196579 20 6 0 -1.369395 -1.150576 -0.203396 21 8 0 -1.922867 -0.008411 0.387632 22 8 0 -1.791060 2.234451 0.073726 23 8 0 -1.771127 -2.248993 0.064262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467480 0.000000 3 C 2.392126 2.642977 0.000000 4 C 1.352087 2.393172 1.465941 0.000000 5 H 1.087284 2.227578 3.404253 2.139028 0.000000 6 H 2.139100 3.405200 2.226187 1.087310 2.509735 7 C 2.608843 1.880285 2.752260 2.977320 3.300316 8 H 2.865015 2.399812 3.561481 3.426459 3.215343 9 C 2.976953 2.738861 1.904978 2.621644 3.833061 10 H 3.424603 3.548312 2.416762 2.874788 4.107003 11 H 3.355451 3.731671 1.090188 2.177871 4.285017 12 H 2.177065 1.090393 3.732474 3.355346 2.502187 13 C 2.908319 2.546259 1.537437 2.520726 3.979468 14 H 3.876584 3.305273 2.166522 3.441095 4.961055 15 H 3.380346 3.282263 2.153558 2.880289 4.364424 16 C 2.519344 1.539370 2.543440 2.906471 3.452825 17 H 3.441903 2.168870 3.306525 3.877408 4.324666 18 H 2.872946 2.153901 3.274799 3.372666 3.630782 19 C 3.830241 2.660934 3.640927 4.221368 4.573385 20 C 4.216379 3.621986 2.680733 3.838319 5.166141 21 O 4.498242 3.473382 3.493733 4.505124 5.411498 22 O 4.521386 3.188560 4.706798 5.154059 5.127304 23 O 5.151132 4.689024 3.205478 4.531183 6.132306 6 7 8 9 10 6 H 0.000000 7 C 3.835314 0.000000 8 H 4.109859 1.088335 0.000000 9 C 3.316134 1.496863 2.247384 0.000000 10 H 3.230230 2.249991 2.587090 1.087987 0.000000 11 H 2.503223 3.616089 4.390230 2.423032 2.607446 12 H 4.284923 2.402250 2.592858 3.604962 4.380404 13 C 3.454161 3.142018 4.134254 2.749354 3.614418 14 H 4.324019 3.450016 4.524150 2.893083 3.787238 15 H 3.638640 4.172962 5.112458 3.740396 4.491670 16 C 3.977673 2.739837 3.609789 3.138185 4.128901 17 H 4.961842 2.890005 3.789200 3.446193 4.519956 18 H 4.356433 3.725657 4.480201 4.168747 5.106086 19 C 5.172790 1.498739 2.185539 2.381430 3.273031 20 C 4.586171 2.381766 3.270806 1.496693 2.186731 21 O 5.421783 2.357803 3.247939 2.357466 3.250617 22 O 6.135793 2.441537 2.807142 3.559289 4.415121 23 O 5.143879 3.560061 4.414051 2.441147 2.810461 11 12 13 14 15 11 H 0.000000 12 H 4.820210 0.000000 13 C 2.207819 3.516870 0.000000 14 H 2.511908 4.203579 1.093645 0.000000 15 H 2.540107 4.193887 1.096094 1.748892 0.000000 16 C 3.516251 2.206343 1.554910 2.205164 2.190129 17 H 4.204788 2.513135 2.204514 2.357244 2.914680 18 H 4.191665 2.533593 2.189814 2.919111 2.311900 19 C 4.432164 2.907845 3.488843 3.414606 4.557821 20 C 2.930442 4.413857 2.931074 2.494317 3.934239 21 O 4.016973 3.994253 3.226774 2.737389 4.269201 22 O 5.562001 3.025459 4.348153 4.279748 5.348410 23 O 3.049159 5.544115 3.447887 2.767251 4.269390 16 17 18 19 20 16 C 0.000000 17 H 1.093615 0.000000 18 H 1.095885 1.748902 0.000000 19 C 2.925280 2.492005 3.924484 0.000000 20 C 3.478512 3.401708 4.549479 2.290708 0.000000 21 O 3.217175 2.724884 4.259940 1.398157 1.400067 22 O 3.446070 2.772382 4.261455 1.199782 3.422428 23 O 4.335851 4.262010 5.339741 3.421517 1.199812 21 22 23 21 O 0.000000 22 O 2.268555 0.000000 23 O 2.268877 4.483499 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2249806 0.9117667 0.6872452 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.5735336083 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.64D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000243 0.000005 0.000181 Rot= 1.000000 0.000000 0.000028 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.712299667 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.96D-01 9.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.19D-02 5.67D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-04 1.90D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.35D-07 7.36D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.07D-10 3.80D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-12 1.53D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001065822 -0.002676665 -0.003314914 2 6 -0.028734350 -0.008522097 -0.018285455 3 6 -0.029721788 0.008476080 -0.018577344 4 6 0.000946130 0.002769543 -0.003264801 5 1 0.001802532 0.000383345 0.002237223 6 1 0.001806146 -0.000359838 0.002247943 7 6 0.027402872 0.008559081 0.024565977 8 1 -0.000018464 -0.001015885 0.000740673 9 6 0.028126080 -0.008631708 0.024783481 10 1 -0.000049226 0.001019619 0.000733350 11 1 -0.001089405 0.000587368 -0.000628676 12 1 -0.000996181 -0.000585189 -0.000594099 13 6 0.000413786 0.000422300 -0.002687724 14 1 0.000394437 0.000139361 0.000819963 15 1 0.000865070 -0.000312866 -0.001484508 16 6 0.000439921 -0.000290615 -0.002765022 17 1 0.000401850 -0.000112328 0.000791970 18 1 0.000838113 0.000341393 -0.001473146 19 6 0.002474980 0.000919103 0.002968884 20 6 0.002514367 -0.000940797 0.003086577 21 8 -0.003657256 -0.000100684 -0.006276436 22 8 -0.002632475 -0.000444221 -0.001785038 23 8 -0.002592960 0.000375700 -0.001838878 ------------------------------------------------------------------- Cartesian Forces: Max 0.029721788 RMS 0.009034264 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 = 0.000003245 at pt 19 Maximum DWI gradient std dev = 0.002121173 at pt 25 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 = 0.26247 NET REACTION COORDINATE UP TO THIS POINT = 2.04919 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396003 0.690789 -0.660107 2 6 0 1.249798 1.320153 0.020856 3 6 0 1.280657 -1.313865 0.018598 4 6 0 2.410169 -0.658479 -0.662556 5 1 0 3.069876 1.281752 -1.275561 6 1 0 3.095746 -1.233038 -1.280657 7 6 0 -0.173655 0.755035 -1.004001 8 1 0 -0.087444 1.292424 -1.947415 9 6 0 -0.170464 -0.750457 -1.011275 10 1 0 -0.075660 -1.282280 -1.956642 11 1 0 1.265623 -2.403100 -0.033752 12 1 0 1.221498 2.409839 -0.019386 13 6 0 1.027196 -0.780178 1.441704 14 1 0 0.089144 -1.190508 1.826454 15 1 0 1.816142 -1.154906 2.103558 16 6 0 1.012896 0.774290 1.444281 17 1 0 0.069746 1.165179 1.836668 18 1 0 1.798862 1.160984 2.102457 19 6 0 -1.378816 1.140564 -0.194937 20 6 0 -1.367977 -1.151057 -0.201683 21 8 0 -1.924325 -0.008453 0.385091 22 8 0 -1.792096 2.234258 0.073003 23 8 0 -1.772148 -2.248828 0.063518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474311 0.000000 3 C 2.392337 2.634199 0.000000 4 C 1.349345 2.393428 1.472853 0.000000 5 H 1.087256 2.234918 3.407841 2.139039 0.000000 6 H 2.139120 3.408848 2.233639 1.087282 2.514928 7 C 2.593363 1.842799 2.727834 2.964920 3.297222 8 H 2.861230 2.379723 3.539724 3.419789 3.228030 9 C 2.964332 2.714750 1.866500 2.605711 3.833997 10 H 3.418058 3.527038 2.396282 2.871085 4.114915 11 H 3.352944 3.723687 1.090596 2.179239 4.286672 12 H 2.178329 1.090796 3.724367 3.352787 2.503409 13 C 2.907746 2.545535 1.540875 2.520979 3.975881 14 H 3.878642 3.303138 2.168701 3.444617 4.961788 15 H 3.373526 3.283947 2.158488 2.872403 4.350586 16 C 2.519604 1.542798 2.542569 2.905850 3.447641 17 H 3.445344 2.171108 3.304140 3.879359 4.324389 18 H 2.865209 2.158673 3.276566 3.365924 3.611242 19 C 3.829874 2.643564 3.625275 4.220383 4.580234 20 C 4.215460 3.606820 2.662761 3.837893 5.173618 21 O 4.499623 3.460191 3.479990 4.506433 5.418897 22 O 4.523264 3.176701 4.694033 5.154416 5.134653 23 O 5.151550 4.676709 3.193086 4.533009 6.140304 6 7 8 9 10 6 H 0.000000 7 C 3.836398 0.000000 8 H 4.117672 1.089151 0.000000 9 C 3.312640 1.505513 2.248691 0.000000 10 H 3.243023 2.251173 2.574747 1.088826 0.000000 11 H 2.504629 3.603709 4.376048 2.397734 2.598612 12 H 4.286509 2.377876 2.584423 3.592892 4.366614 13 C 3.448946 3.127361 4.126042 2.729904 3.607929 14 H 4.323841 3.444659 4.520865 2.883358 3.787797 15 H 3.618895 4.155007 5.101318 3.716500 4.481112 16 C 3.974030 2.720727 3.603166 3.123292 4.120766 17 H 4.962442 2.880427 3.789483 3.440661 4.516680 18 H 4.342662 3.702121 4.469552 4.150565 5.095063 19 C 5.180201 1.501876 2.182173 2.387988 3.266802 20 C 4.593009 2.388160 3.264651 1.499986 2.183389 21 O 5.429129 2.361638 3.241449 2.361448 3.244058 22 O 6.143739 2.442824 2.806239 3.565652 4.408134 23 O 5.151216 3.566226 4.407101 2.442475 2.809508 11 12 13 14 15 11 H 0.000000 12 H 4.813163 0.000000 13 C 2.206285 3.514078 0.000000 14 H 2.512937 4.201411 1.093775 0.000000 15 H 2.535578 4.191408 1.095860 1.749450 0.000000 16 C 3.513440 2.204735 1.554536 2.204497 2.191266 17 H 4.202524 2.514090 2.203887 2.355789 2.916148 18 H 4.189324 2.528875 2.190930 2.920416 2.315955 19 C 4.424545 2.898881 3.486651 3.416845 4.556316 20 C 2.920901 4.406654 2.928331 2.497619 3.931000 21 O 4.010678 3.988476 3.228539 2.743874 4.273005 22 O 5.555730 3.020118 4.348398 4.282835 5.350604 23 O 3.043241 5.538228 3.448573 2.773517 4.270158 16 17 18 19 20 16 C 0.000000 17 H 1.093751 0.000000 18 H 1.095661 1.749429 0.000000 19 C 2.922580 2.495267 3.921234 0.000000 20 C 3.476308 3.403950 4.547908 2.291657 0.000000 21 O 3.218980 2.731448 4.263690 1.397946 1.399776 22 O 3.446721 2.778471 4.262110 1.199482 3.422818 23 O 4.336153 4.265217 5.341929 3.421913 1.199494 21 22 23 21 O 0.000000 22 O 2.268178 0.000000 23 O 2.268446 4.483140 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2283917 0.9144519 0.6881081 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.4606409129 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.63D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000259 0.000005 0.000196 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.718212607 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.96D-01 8.79D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.17D-02 5.81D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-04 1.68D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.17D-07 6.80D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.91D-10 3.58D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.42D-13 1.37D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531122 -0.002344971 -0.003302228 2 6 -0.028708003 -0.008468271 -0.018596904 3 6 -0.029975873 0.008531678 -0.019079432 4 6 0.000388337 0.002438207 -0.003253427 5 1 0.001821162 0.000410619 0.002413747 6 1 0.001822895 -0.000387709 0.002426341 7 6 0.027658403 0.008134042 0.025281815 8 1 0.000147162 -0.001074518 0.000861168 9 6 0.028599952 -0.008305001 0.025665287 10 1 0.000120787 0.001073822 0.000867310 11 1 -0.001163782 0.000608665 -0.000694973 12 1 -0.001063026 -0.000599576 -0.000657475 13 6 0.000278027 0.000427222 -0.003235365 14 1 0.000420071 0.000131363 0.000837850 15 1 0.000887384 -0.000315282 -0.001597227 16 6 0.000318152 -0.000280231 -0.003282020 17 1 0.000426680 -0.000100189 0.000805038 18 1 0.000856613 0.000342092 -0.001573771 19 6 0.002982862 0.000899644 0.003447216 20 6 0.003030613 -0.000925078 0.003605876 21 8 -0.003922443 -0.000117500 -0.006932224 22 8 -0.002746812 -0.000561416 -0.001974373 23 8 -0.002710284 0.000482389 -0.002032228 ------------------------------------------------------------------- Cartesian Forces: Max 0.029975873 RMS 0.009179980 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 = 0.000003551 at pt 19 Maximum DWI gradient std dev = 0.002033241 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26247 NET REACTION COORDINATE UP TO THIS POINT = 2.31166 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396117 0.689633 -0.661752 2 6 0 1.235300 1.315886 0.011392 3 6 0 1.265438 -1.309535 0.008835 4 6 0 2.410201 -0.657276 -0.664178 5 1 0 3.081196 1.284552 -1.260759 6 1 0 3.107071 -1.235698 -1.265778 7 6 0 -0.159618 0.759019 -0.991006 8 1 0 -0.086077 1.285970 -1.942235 9 6 0 -0.155893 -0.754555 -0.998038 10 1 0 -0.074427 -1.275860 -1.951395 11 1 0 1.258385 -2.399495 -0.038147 12 1 0 1.214899 2.406318 -0.023538 13 6 0 1.027307 -0.779957 1.439915 14 1 0 0.091716 -1.189762 1.831549 15 1 0 1.821642 -1.156823 2.093669 16 6 0 1.013034 0.774150 1.442479 17 1 0 0.072357 1.164634 1.841547 18 1 0 1.804160 1.163054 2.092754 19 6 0 -1.377179 1.141014 -0.193071 20 6 0 -1.366312 -1.151522 -0.199724 21 8 0 -1.925877 -0.008501 0.382329 22 8 0 -1.793160 2.234021 0.072213 23 8 0 -1.773200 -2.248624 0.062706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480815 0.000000 3 C 2.392655 2.625596 0.000000 4 C 1.346985 2.393774 1.479483 0.000000 5 H 1.087231 2.242027 3.411471 2.139355 0.000000 6 H 2.139440 3.412518 2.240916 1.087255 2.520388 7 C 2.577791 1.805740 2.703587 2.952402 3.294211 8 H 2.855966 2.358726 3.517088 3.411896 3.239757 9 C 2.951529 2.690928 1.828108 2.589548 3.834804 10 H 3.410268 3.505005 2.374632 2.865824 4.121970 11 H 3.350527 3.715783 1.090995 2.180349 4.288312 12 H 2.179358 1.091181 3.716337 3.350339 2.504424 13 C 2.906947 2.544897 1.544393 2.520844 3.971688 14 H 3.880585 3.301368 2.171233 3.447835 4.962015 15 H 3.366269 3.285418 2.163149 2.863855 4.335779 16 C 2.519495 1.546251 2.541807 2.905006 3.441701 17 H 3.448477 2.173656 3.302088 3.881176 4.323401 18 H 2.856894 2.163106 3.278206 3.358803 3.590492 19 C 3.828991 2.626296 3.609623 4.219008 4.586684 20 C 4.214166 3.591804 2.644726 3.836932 5.180790 21 O 4.500792 3.447409 3.466508 4.507511 5.426095 22 O 4.524808 3.165160 4.681435 5.154620 5.141756 23 O 5.151835 4.664701 3.180898 4.534489 6.148174 6 7 8 9 10 6 H 0.000000 7 C 3.837403 0.000000 8 H 4.124633 1.089918 0.000000 9 C 3.309096 1.513595 2.249472 0.000000 10 H 3.254783 2.251741 2.561872 1.089626 0.000000 11 H 2.505821 3.590944 4.360708 2.372213 2.588331 12 H 4.288095 2.353484 2.574707 3.580480 4.351715 13 C 3.442948 3.112334 4.116627 2.710023 3.600100 14 H 4.322952 3.439148 4.516891 2.873548 3.787570 15 H 3.597837 4.136552 5.088728 3.692034 4.468981 16 C 3.969778 2.701332 3.595316 3.107966 4.111386 17 H 4.962515 2.870834 3.789040 3.434913 4.512645 18 H 4.327970 3.678212 4.457492 4.131831 5.082571 19 C 5.187288 1.505016 2.178883 2.394305 3.260390 20 C 4.599426 2.394244 3.258330 1.503331 2.180087 21 O 5.436252 2.365334 3.234829 2.365345 3.237335 22 O 6.151540 2.444284 2.805519 3.571788 4.400943 23 O 5.158288 3.572096 4.399946 2.443993 2.808683 11 12 13 14 15 11 H 0.000000 12 H 4.806032 0.000000 13 C 2.204760 3.511301 0.000000 14 H 2.514027 4.199366 1.093914 0.000000 15 H 2.531034 4.188875 1.095623 1.749982 0.000000 16 C 3.510623 2.203163 1.554175 2.203894 2.192385 17 H 4.200348 2.515098 2.203333 2.354497 2.917658 18 H 4.186928 2.524207 2.192029 2.921718 2.319944 19 C 4.416492 2.889395 3.484010 3.418955 4.554305 20 C 2.910769 4.399081 2.925046 2.500676 3.927179 21 O 4.004144 3.982531 3.230314 2.750690 4.276824 22 O 5.549196 3.014511 4.348530 4.286060 5.352654 23 O 3.037011 5.532147 3.449134 2.779911 4.270800 16 17 18 19 20 16 C 0.000000 17 H 1.093895 0.000000 18 H 1.095438 1.749928 0.000000 19 C 2.919372 2.498276 3.917448 0.000000 20 C 3.473662 3.406044 4.545834 2.292571 0.000000 21 O 3.220816 2.738338 4.267466 1.397691 1.399427 22 O 3.447257 2.784651 4.262659 1.199200 3.423164 23 O 4.336362 4.268569 5.343982 3.422265 1.199191 21 22 23 21 O 0.000000 22 O 2.267750 0.000000 23 O 2.267955 4.482700 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2319393 0.9172233 0.6889834 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.4049429839 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000274 0.000006 0.000209 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.724160432 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 7.80D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D-02 5.92D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D-07 6.57D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.73D-10 3.76D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.67D-13 1.13D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.53D-16 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026597 -0.001978227 -0.003216088 2 6 -0.027860779 -0.008150185 -0.018373729 3 6 -0.029424672 0.008345926 -0.019068484 4 6 -0.000205938 0.002069911 -0.003174265 5 1 0.001794125 0.000424599 0.002548839 6 1 0.001791332 -0.000403812 0.002562412 7 6 0.027143893 0.007435425 0.025401614 8 1 0.000306369 -0.001112897 0.000960366 9 6 0.028306635 -0.007715838 0.025970083 10 1 0.000287308 0.001105143 0.000983478 11 1 -0.001221296 0.000612827 -0.000753270 12 1 -0.001111285 -0.000594590 -0.000711171 13 6 0.000164947 0.000417044 -0.003761697 14 1 0.000443163 0.000118646 0.000836989 15 1 0.000894927 -0.000308071 -0.001683000 16 6 0.000227835 -0.000253685 -0.003764048 17 1 0.000448365 -0.000083126 0.000798076 18 1 0.000860635 0.000331500 -0.001643868 19 6 0.003450021 0.000853822 0.003881608 20 6 0.003516764 -0.000888905 0.004085695 21 8 -0.004187160 -0.000133513 -0.007510128 22 8 -0.002814309 -0.000672062 -0.002154203 23 8 -0.002784284 0.000580070 -0.002215210 ------------------------------------------------------------------- Cartesian Forces: Max 0.029424672 RMS 0.009092607 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= -0.0008336147 Current lowest Hessian eigenvalue = 0.0003064524 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003885 at pt 19 Maximum DWI gradient std dev = 0.002035169 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 = 0.26247 NET REACTION COORDINATE UP TO THIS POINT = 2.57413 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395941 0.688651 -0.663364 2 6 0 1.221166 1.311770 0.001997 3 6 0 1.250416 -1.305280 -0.000976 4 6 0 2.409917 -0.656246 -0.665771 5 1 0 3.092471 1.287470 -1.244983 6 1 0 3.118315 -1.238492 -1.249921 7 6 0 -0.145773 0.762656 -0.977854 8 1 0 -0.083757 1.279195 -1.936395 9 6 0 -0.141390 -0.758366 -0.984540 10 1 0 -0.072191 -1.269172 -1.945374 11 1 0 1.250719 -2.395846 -0.042952 12 1 0 1.207949 2.402815 -0.028060 13 6 0 1.027372 -0.779742 1.437827 14 1 0 0.094467 -1.189097 1.836679 15 1 0 1.827256 -1.158701 2.083155 16 6 0 1.013139 0.774024 1.440405 17 1 0 0.075136 1.164201 1.846415 18 1 0 1.809544 1.165061 2.082536 19 6 0 -1.375283 1.141442 -0.190957 20 6 0 -1.364374 -1.151973 -0.197490 21 8 0 -1.927561 -0.008556 0.379304 22 8 0 -1.794262 2.233739 0.071340 23 8 0 -1.774292 -2.248380 0.061809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.393062 2.617215 0.000000 4 C 1.344972 2.394187 1.485813 0.000000 5 H 1.087207 2.248851 3.415124 2.139953 0.000000 6 H 2.140035 3.416183 2.247971 1.087230 2.526098 7 C 2.562165 1.769225 2.679551 2.939767 3.291354 8 H 2.849254 2.336931 3.493619 3.402767 3.250622 9 C 2.938547 2.667448 1.789871 2.573171 3.835509 10 H 3.401219 3.482282 2.351867 2.859007 4.128202 11 H 3.348218 3.708006 1.091373 2.181250 4.289958 12 H 2.180205 1.091538 3.708436 3.348023 2.505258 13 C 2.905884 2.544325 1.547932 2.520279 3.966795 14 H 3.882388 3.299977 2.174096 3.450724 4.961658 15 H 3.358494 3.286608 2.167448 2.854567 4.319841 16 C 2.518982 1.549666 2.541138 2.903901 3.434902 17 H 3.451271 2.176474 3.300374 3.882822 4.321602 18 H 2.847946 2.167107 3.279669 3.351239 3.568370 19 C 3.827573 2.609174 3.594000 4.217210 4.592724 20 C 4.212469 3.576988 2.626642 3.835401 5.187638 21 O 4.501768 3.435128 3.453352 4.508369 5.433112 22 O 4.526023 3.153989 4.669041 5.154655 5.148620 23 O 5.151977 4.653065 3.168949 4.535622 6.155917 6 7 8 9 10 6 H 0.000000 7 C 3.838344 0.000000 8 H 4.130770 1.090623 0.000000 9 C 3.305545 1.521043 2.249668 0.000000 10 H 3.265567 2.251630 2.548409 1.090373 0.000000 11 H 2.506822 3.577760 4.344177 2.346465 2.576567 12 H 4.289703 2.329118 2.563741 3.567721 4.335705 13 C 3.436056 3.096898 4.105996 2.689670 3.590910 14 H 4.321250 3.433461 4.512241 2.863640 3.786571 15 H 3.575276 4.117552 5.074652 3.666959 4.455239 16 C 3.964825 2.681638 3.586245 3.092170 4.100743 17 H 4.961972 2.861212 3.787892 3.428915 4.507846 18 H 4.312217 3.653927 4.444032 4.112502 5.068578 19 C 5.194026 1.508104 2.175677 2.400320 3.253780 20 C 4.605388 2.399949 3.251822 1.506673 2.176826 21 O 5.443159 2.368842 3.228061 2.369111 3.230430 22 O 6.159183 2.445896 2.804992 3.577647 4.393524 23 O 5.165086 3.577612 4.392552 2.445681 2.807985 11 12 13 14 15 11 H 0.000000 12 H 4.798874 0.000000 13 C 2.203266 3.508575 0.000000 14 H 2.515189 4.197490 1.094060 0.000000 15 H 2.526510 4.186306 1.095387 1.750495 0.000000 16 C 3.507829 2.201658 1.553833 2.203369 2.193477 17 H 4.198289 2.516164 2.202864 2.353397 2.919219 18 H 4.184500 2.519636 2.193103 2.923011 2.323830 19 C 4.407969 2.879354 3.480895 3.420947 4.551757 20 C 2.899968 4.391135 2.921176 2.503486 3.922740 21 O 3.997363 3.976440 3.232155 2.757937 4.280723 22 O 5.542384 3.008611 4.348560 4.289467 5.354572 23 O 3.030414 5.525889 3.449586 2.786486 4.271345 16 17 18 19 20 16 C 0.000000 17 H 1.094043 0.000000 18 H 1.095218 1.750406 0.000000 19 C 2.915629 2.501023 3.913112 0.000000 20 C 3.470552 3.407991 4.543228 2.293450 0.000000 21 O 3.222745 2.745646 4.271338 1.397392 1.399025 22 O 3.447696 2.790959 4.263144 1.198940 3.423465 23 O 4.336499 4.272109 5.345914 3.422571 1.198907 21 22 23 21 O 0.000000 22 O 2.267266 0.000000 23 O 2.267401 4.482174 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2356387 0.9200814 0.6898676 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.4100698076 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.57D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000290 0.000006 0.000223 Rot= 1.000000 0.000000 0.000042 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.729988845 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-01 6.97D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.11D-02 5.99D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-04 1.64D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.01D-07 7.22D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.44D-10 3.69D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.82D-13 8.80D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.33D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576236 -0.001600068 -0.003057327 2 6 -0.026157029 -0.007550464 -0.017565041 3 6 -0.028005498 0.007893607 -0.018473141 4 6 -0.000807366 0.001688020 -0.003029486 5 1 0.001722590 0.000421969 0.002635520 6 1 0.001712007 -0.000405219 0.002648729 7 6 0.025802257 0.006481862 0.024864526 8 1 0.000443497 -0.001129276 0.001028050 9 6 0.027159839 -0.006872348 0.025618825 10 1 0.000434430 0.001111665 0.001070561 11 1 -0.001253777 0.000596184 -0.000797852 12 1 -0.001132722 -0.000567001 -0.000749407 13 6 0.000091533 0.000392465 -0.004243064 14 1 0.000462640 0.000101315 0.000813457 15 1 0.000886390 -0.000289275 -0.001734172 16 6 0.000185796 -0.000211557 -0.004188145 17 1 0.000465671 -0.000061581 0.000767616 18 1 0.000849042 0.000307743 -0.001675890 19 6 0.003847001 0.000783283 0.004253272 20 6 0.003944160 -0.000835074 0.004506558 21 8 -0.004434776 -0.000148270 -0.007996175 22 8 -0.002829767 -0.000771734 -0.002317237 23 8 -0.002809682 0.000663754 -0.002380178 ------------------------------------------------------------------- Cartesian Forces: Max 0.028005498 RMS 0.008752995 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 = 0.000004255 at pt 19 Maximum DWI gradient std dev = 0.002133994 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 = 0.26247 NET REACTION COORDINATE UP TO THIS POINT = 2.83659 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395459 0.687824 -0.664949 2 6 0 1.207476 1.307850 -0.007273 3 6 0 1.235645 -1.301131 -0.010796 4 6 0 2.409290 -0.655373 -0.667347 5 1 0 3.103762 1.290491 -1.228039 6 1 0 3.129513 -1.241415 -1.232901 7 6 0 -0.132184 0.765897 -0.964513 8 1 0 -0.080542 1.272030 -1.929915 9 6 0 -0.127016 -0.761847 -0.970739 10 1 0 -0.068995 -1.262171 -1.938576 11 1 0 1.242561 -2.392187 -0.048225 12 1 0 1.200618 2.399382 -0.032992 13 6 0 1.027415 -0.779532 1.435387 14 1 0 0.097461 -1.188528 1.841841 15 1 0 1.833049 -1.160511 2.071915 16 6 0 1.013245 0.773920 1.438013 17 1 0 0.078146 1.163902 1.851256 18 1 0 1.815077 1.166970 2.071740 19 6 0 -1.373099 1.141846 -0.188553 20 6 0 -1.362128 -1.152412 -0.194933 21 8 0 -1.929428 -0.008620 0.375946 22 8 0 -1.795416 2.233404 0.070361 23 8 0 -1.775439 -2.248094 0.060803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492741 0.000000 3 C 2.393538 2.609135 0.000000 4 C 1.343271 2.394639 1.491812 0.000000 5 H 1.087185 2.255321 3.418778 2.140807 0.000000 6 H 2.140880 3.419815 2.254737 1.087206 2.532041 7 C 2.546530 1.733409 2.655774 2.927013 3.288767 8 H 2.841130 2.314482 3.469370 3.392378 3.260792 9 C 2.925395 2.644386 1.751903 2.556606 3.836173 10 H 3.390891 3.458947 2.328077 2.850636 4.133683 11 H 3.346042 3.700430 1.091721 2.181993 4.291637 12 H 2.180928 1.091857 3.700745 3.345866 2.505940 13 C 2.904495 2.543787 1.551408 2.519222 3.961067 14 H 3.884005 3.298978 2.177248 3.453235 4.960600 15 H 3.350086 3.287426 2.171255 2.844428 4.302536 16 C 2.518011 1.552952 2.540540 2.902475 3.427090 17 H 3.453676 2.179504 3.299004 3.884244 4.318847 18 H 2.838290 2.170558 3.280886 3.343145 3.544645 19 C 3.825588 2.592255 3.578447 4.214939 4.598360 20 C 4.210326 3.562438 2.608534 3.833251 5.194156 21 O 4.502571 3.423465 3.440616 4.509016 5.439987 22 O 4.526912 3.143253 4.656915 5.154493 5.155276 23 O 5.151964 4.641891 3.157293 4.536400 6.163547 6 7 8 9 10 6 H 0.000000 7 C 3.839270 0.000000 8 H 4.136144 1.091255 0.000000 9 C 3.302074 1.527766 2.249186 0.000000 10 H 3.275494 2.250745 2.534242 1.091054 0.000000 11 H 2.507652 3.564127 4.326413 2.320513 2.563307 12 H 4.291365 2.304857 2.551590 3.554624 4.318581 13 C 3.428105 3.080997 4.094110 2.668794 3.580318 14 H 4.318585 3.427556 4.506903 2.853603 3.784796 15 H 3.550939 4.097937 5.059025 3.641227 4.439836 16 C 3.959033 2.661617 3.575951 3.075851 4.088797 17 H 4.960686 2.851526 3.786044 3.422609 4.502256 18 H 4.295195 3.629258 4.429182 4.092522 5.053027 19 C 5.200395 1.511067 2.172554 2.405948 3.246932 20 C 4.610871 2.405187 3.245080 1.509939 2.173598 21 O 5.449867 2.372087 3.221093 2.372677 3.223292 22 O 6.166667 2.447628 2.804663 3.583152 4.385818 23 O 5.171618 3.582696 4.384850 2.447510 2.807403 11 12 13 14 15 11 H 0.000000 12 H 4.791777 0.000000 13 C 2.201829 3.505942 0.000000 14 H 2.516427 4.195837 1.094211 0.000000 15 H 2.522043 4.183711 1.095153 1.750996 0.000000 16 C 3.505100 2.200248 1.553519 2.202938 2.194523 17 H 4.196387 2.517289 2.202497 2.352528 2.920834 18 H 4.182060 2.515212 2.194134 2.924283 2.327550 19 C 4.398950 2.868731 3.477261 3.422819 4.548621 20 C 2.888420 4.382822 2.916659 2.506023 3.917630 21 O 3.990342 3.970251 3.234137 2.765738 4.284787 22 O 5.535293 3.002408 4.348501 4.293104 5.356365 23 O 3.023405 5.519488 3.449949 2.793301 4.271838 16 17 18 19 20 16 C 0.000000 17 H 1.094196 0.000000 18 H 1.095003 1.750872 0.000000 19 C 2.911310 2.503482 3.908199 0.000000 20 C 3.466938 3.409778 4.540040 2.294293 0.000000 21 O 3.224853 2.753488 4.275400 1.397045 1.398568 22 O 3.448064 2.797438 4.263620 1.198702 3.423722 23 O 4.336592 4.275887 5.347741 3.422828 1.198644 21 22 23 21 O 0.000000 22 O 2.266719 0.000000 23 O 2.266775 4.481553 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2395127 0.9230286 0.6907561 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.4809580136 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000308 0.000005 0.000238 Rot= 1.000000 0.000000 0.000046 0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.735530746 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.07D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-02 6.04D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-04 1.59D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-07 8.08D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.53D-10 3.45D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.97D-13 7.43D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.35D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 397 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001079496 -0.001227883 -0.002824411 2 6 -0.023572083 -0.006654318 -0.016129734 3 6 -0.025652542 0.007146455 -0.017221099 4 6 -0.001378695 0.001310042 -0.002819381 5 1 0.001607314 0.000398938 0.002664440 6 1 0.001585205 -0.000388558 0.002675430 7 6 0.023588863 0.005301457 0.023606840 8 1 0.000541697 -0.001120764 0.001054610 9 6 0.025074997 -0.005787291 0.024519913 10 1 0.000544265 0.001090817 0.001116792 11 1 -0.001250862 0.000554796 -0.000821023 12 1 -0.001117804 -0.000513918 -0.000765056 13 6 0.000078042 0.000354424 -0.004648030 14 1 0.000476707 0.000079842 0.000762928 15 1 0.000859575 -0.000257016 -0.001740576 16 6 0.000210873 -0.000154569 -0.004524892 17 1 0.000476820 -0.000036545 0.000710487 18 1 0.000820037 0.000269191 -0.001660449 19 6 0.004133734 0.000688467 0.004537611 20 6 0.004270985 -0.000764529 0.004842165 21 8 -0.004652346 -0.000161309 -0.008366483 22 8 -0.002786290 -0.000854797 -0.002453536 23 8 -0.002778996 0.000727069 -0.002516547 ------------------------------------------------------------------- Cartesian Forces: Max 0.025652542 RMS 0.008143064 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 = 0.000004645 at pt 19 Maximum DWI gradient std dev = 0.002373732 at pt 72 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 = 0.26246 NET REACTION COORDINATE UP TO THIS POINT = 3.09905 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394652 0.687138 -0.666512 2 6 0 1.194341 1.304195 -0.016345 3 6 0 1.221219 -1.297141 -0.020559 4 6 0 2.408279 -0.654641 -0.668916 5 1 0 3.115180 1.293594 -1.209631 6 1 0 3.140733 -1.244462 -1.214433 7 6 0 -0.118938 0.768675 -0.950936 8 1 0 -0.076527 1.264365 -1.922804 9 6 0 -0.112867 -0.764936 -0.956579 10 1 0 -0.064919 -1.254777 -1.930985 11 1 0 1.233850 -2.388580 -0.054036 12 1 0 1.192892 2.396099 -0.038376 13 6 0 1.027480 -0.779330 1.432514 14 1 0 0.100789 -1.188078 1.847014 15 1 0 1.839117 -1.162205 2.059815 16 6 0 1.013401 0.773844 1.435238 17 1 0 0.081471 1.163765 1.856037 18 1 0 1.820846 1.168723 2.060280 19 6 0 -1.370591 1.142223 -0.185795 20 6 0 -1.359525 -1.152843 -0.191977 21 8 0 -1.931556 -0.008695 0.372150 22 8 0 -1.796641 2.233008 0.069240 23 8 0 -1.776664 -2.247760 0.059655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498073 0.000000 3 C 2.394068 2.601478 0.000000 4 C 1.341851 2.395106 1.497426 0.000000 5 H 1.087164 2.261342 3.422409 2.141891 0.000000 6 H 2.141946 3.423377 2.261116 1.087183 2.538189 7 C 2.530944 1.698512 2.632340 2.914136 3.286636 8 H 2.831640 2.291567 3.444414 3.380692 3.270545 9 C 2.912097 2.621857 1.714397 2.539900 3.836908 10 H 3.379263 3.435101 2.303404 2.840720 4.138547 11 H 3.344044 3.693178 1.092025 2.182637 4.293391 12 H 2.181588 1.092127 3.693391 3.343914 2.506501 13 C 2.902689 2.543248 1.554698 2.517571 3.954293 14 H 3.885364 3.298391 2.180616 3.455281 4.958661 15 H 3.340890 3.287751 2.174388 2.833291 4.283522 16 C 2.516490 1.555989 2.539982 2.900640 3.418032 17 H 3.455608 2.182661 3.297983 3.885360 4.314923 18 H 2.827821 2.173300 3.281757 3.334403 3.518979 19 C 3.822990 2.575621 3.563043 4.212124 4.603618 20 C 4.207679 3.548255 2.590453 3.830408 5.200352 21 O 4.503230 3.412600 3.428454 4.509460 5.446791 22 O 4.527469 3.133048 4.645157 5.154099 5.161782 23 O 5.151779 4.631310 3.146015 4.536804 6.171095 6 7 8 9 10 6 H 0.000000 7 C 3.840261 0.000000 8 H 4.140865 1.091803 0.000000 9 C 3.298840 1.533633 2.247882 0.000000 10 H 3.284777 2.248950 2.519182 1.091655 0.000000 11 H 2.508332 3.550031 4.307364 2.294438 2.548577 12 H 4.293120 2.280827 2.538369 3.541221 4.300344 13 C 3.418847 3.064543 4.080892 2.647331 3.568265 14 H 4.314730 3.421357 4.500827 2.843384 3.782220 15 H 3.524439 4.077609 5.041744 3.614788 4.422715 16 C 3.952196 2.641220 3.564407 3.058939 4.075479 17 H 4.958470 2.841717 3.783480 3.415913 4.495810 18 H 4.276600 3.604195 4.412950 4.071820 5.035837 19 C 5.206382 1.513808 2.169498 2.411065 3.239765 20 C 4.615857 2.409835 3.238014 1.513025 2.170379 21 O 5.456416 2.374962 3.213818 2.375931 3.215818 22 O 6.174000 2.449432 2.804514 3.588184 4.377717 23 O 5.177905 3.587232 4.376714 2.449433 2.806908 11 12 13 14 15 11 H 0.000000 12 H 4.784880 0.000000 13 C 2.200479 3.503459 0.000000 14 H 2.517742 4.194485 1.094367 0.000000 15 H 2.517679 4.181093 1.094922 1.751495 0.000000 16 C 3.502493 2.198970 1.553239 2.202624 2.195493 17 H 4.194700 2.518472 2.202253 2.351939 2.922496 18 H 4.179629 2.511003 2.195092 2.925506 2.331000 19 C 4.389423 2.857514 3.473044 3.424554 4.544819 20 C 2.876051 4.374176 2.911405 2.508236 3.911773 21 O 3.983124 3.964056 3.236378 2.774274 4.289146 22 O 5.527942 2.995912 4.348374 4.297040 5.358040 23 O 3.015949 5.513012 3.450254 2.800431 4.272346 16 17 18 19 20 16 C 0.000000 17 H 1.094351 0.000000 18 H 1.094794 1.751332 0.000000 19 C 2.906350 2.505599 3.902669 0.000000 20 C 3.462763 3.411378 4.536198 2.295100 0.000000 21 O 3.227273 2.762039 4.279791 1.396637 1.398046 22 O 3.448398 2.804145 4.264171 1.198488 3.423929 23 O 4.336678 4.279972 5.349480 3.423028 1.198402 21 22 23 21 O 0.000000 22 O 2.266096 0.000000 23 O 2.266066 4.480823 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2435953 0.9260671 0.6916401 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.6237268940 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000328 0.000005 0.000254 Rot= 1.000000 0.000000 0.000050 0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.740607564 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.15D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.04D-02 6.06D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.22D-04 1.52D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-07 8.46D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.55D-10 3.18D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.55D-13 7.66D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.50D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001487516 -0.000873472 -0.002512107 2 6 -0.020106639 -0.005456211 -0.014050050 3 6 -0.022310012 0.006077781 -0.015251835 4 6 -0.001869537 0.000948139 -0.002540768 5 1 0.001447968 0.000350792 0.002622400 6 1 0.001410545 -0.000349443 0.002628793 7 6 0.020482955 0.003938910 0.021568595 8 1 0.000583401 -0.001082385 0.001031599 9 6 0.021981304 -0.004484130 0.022574754 10 1 0.000597021 0.001038839 0.001110232 11 1 -0.001199380 0.000484850 -0.000812852 12 1 -0.001055629 -0.000433342 -0.000749758 13 6 0.000149111 0.000303603 -0.004932023 14 1 0.000482892 0.000055112 0.000681441 15 1 0.000811259 -0.000209538 -0.001688589 16 6 0.000324470 -0.000083224 -0.004733905 17 1 0.000479568 -0.000009628 0.000624490 18 1 0.000771185 0.000214653 -0.001585857 19 6 0.004256658 0.000568893 0.004701288 20 6 0.004438225 -0.000675855 0.005055381 21 8 -0.004831355 -0.000172172 -0.008583272 22 8 -0.002674755 -0.000913402 -0.002548943 23 8 -0.002681738 0.000761228 -0.002609014 ------------------------------------------------------------------- Cartesian Forces: Max 0.022574754 RMS 0.007250162 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 = 0.000005007 at pt 19 Maximum DWI gradient std dev = 0.002840941 at pt 72 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 = 0.26244 NET REACTION COORDINATE UP TO THIS POINT = 3.36149 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393487 0.686581 -0.668052 2 6 0 1.181941 1.300923 -0.025111 3 6 0 1.207305 -1.293409 -0.030160 4 6 0 2.406821 -0.654037 -0.670491 5 1 0 3.126909 1.296731 -1.189300 6 1 0 3.152099 -1.247615 -1.194082 7 6 0 -0.106175 0.770890 -0.937046 8 1 0 -0.071875 1.256034 -1.915047 9 6 0 -0.099110 -0.767529 -0.941990 10 1 0 -0.060122 -1.246863 -1.922572 11 1 0 1.224546 -2.385128 -0.060455 12 1 0 1.184785 2.393093 -0.044261 13 6 0 1.027642 -0.779136 1.429086 14 1 0 0.104596 -1.187778 1.852152 15 1 0 1.845593 -1.163697 2.046685 16 6 0 1.013698 0.773810 1.431972 17 1 0 0.085250 1.163833 1.860701 18 1 0 1.826981 1.170222 2.048055 19 6 0 -1.367708 1.142561 -0.182576 20 6 0 -1.356505 -1.153266 -0.188500 21 8 0 -1.934079 -0.008786 0.367739 22 8 0 -1.797968 2.232534 0.067921 23 8 0 -1.777998 -2.247372 0.058307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502875 0.000000 3 C 2.394639 2.594460 0.000000 4 C 1.340687 2.395561 1.502550 0.000000 5 H 1.087148 2.266772 3.425976 2.143172 0.000000 6 H 2.143202 3.426815 2.266944 1.087163 2.544475 7 C 2.515507 1.664872 2.609406 2.901140 3.285266 8 H 2.820866 2.268463 3.418883 3.367673 3.280333 9 C 2.898710 2.600048 1.677709 2.523149 3.837907 10 H 3.366337 3.410907 2.278104 2.829303 4.143033 11 H 3.342305 3.686467 1.092276 2.183254 4.295273 12 H 2.182260 1.092342 3.686597 3.342235 2.506984 13 C 2.900319 2.542664 1.557611 2.515155 3.946149 14 H 3.886345 3.298245 2.184084 3.456711 4.955563 15 H 3.330693 3.287419 2.176585 2.820953 4.262286 16 C 2.514265 1.558603 2.539430 2.898255 3.407371 17 H 3.456924 2.185821 3.297333 3.886036 4.309509 18 H 2.816395 2.175127 3.282142 3.324850 3.490887 19 C 3.819711 2.559410 3.547939 4.208669 4.608562 20 C 4.204456 3.534607 2.572515 3.826769 5.206255 21 O 4.503802 3.402829 3.417144 4.509732 5.453654 22 O 4.527684 3.123525 4.633957 5.153425 5.168244 23 O 5.151405 4.621535 3.135268 4.536802 6.178617 6 7 8 9 10 6 H 0.000000 7 C 3.841455 0.000000 8 H 4.145125 1.092258 0.000000 9 C 3.296118 1.538443 2.245526 0.000000 10 H 3.293791 2.246043 2.502936 1.092163 0.000000 11 H 2.508886 3.535488 4.286990 2.268435 2.532488 12 H 4.295017 2.257251 2.524270 3.527582 4.281019 13 C 3.407903 3.047408 4.066212 2.625206 3.554659 14 H 4.309339 3.414737 4.493901 2.832903 3.778778 15 H 3.495221 4.056436 5.022659 3.587618 4.403824 16 C 3.943992 2.620375 3.551555 3.041342 4.060686 17 H 4.955033 2.831684 3.780140 3.408699 4.488401 18 H 4.255976 3.578741 4.395361 4.050318 5.016905 19 C 5.211981 1.516190 2.166452 2.415470 3.232138 20 C 4.620347 2.413716 3.230474 1.515777 2.167111 21 O 5.462892 2.377308 3.206039 2.378695 3.207814 22 O 6.181201 2.451229 2.804480 3.592550 4.369024 23 O 5.183999 3.591048 4.367932 2.451366 2.806421 11 12 13 14 15 11 H 0.000000 12 H 4.778414 0.000000 13 C 2.199253 3.501211 0.000000 14 H 2.519127 4.193546 1.094526 0.000000 15 H 2.513491 4.178454 1.094697 1.751998 0.000000 16 C 3.500098 2.197865 1.553012 2.202464 2.196328 17 H 4.193324 2.519710 2.202164 2.351707 2.924175 18 H 4.177231 2.507113 2.195920 2.926629 2.333994 19 C 4.379416 2.845730 3.468151 3.426117 4.540235 20 C 2.862813 4.365275 2.905290 2.510034 3.905073 21 O 3.975835 3.958040 3.239087 2.783828 4.294019 22 O 5.520405 2.989177 4.348218 4.301368 5.359611 23 O 3.008047 5.506588 3.450560 2.807984 4.272986 16 17 18 19 20 16 C 0.000000 17 H 1.094506 0.000000 18 H 1.094592 1.751791 0.000000 19 C 2.900661 2.507293 3.896475 0.000000 20 C 3.457949 3.412746 4.531596 2.295863 0.000000 21 O 3.230238 2.771581 4.284751 1.396146 1.397437 22 O 3.448764 2.811172 4.264938 1.198296 3.424074 23 O 4.336826 4.284464 5.351160 3.423158 1.198181 21 22 23 21 O 0.000000 22 O 2.265377 0.000000 23 O 2.265254 4.479960 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2479357 0.9291939 0.6925018 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.8448033832 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.32D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000354 0.000004 0.000275 Rot= 1.000000 -0.000001 0.000055 0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.745034574 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-02 6.07D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-04 1.45D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-07 8.49D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.36D-10 2.93D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.23D-13 7.82D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.96D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001733906 -0.000544264 -0.002111206 2 6 -0.015818984 -0.003974807 -0.011357460 3 6 -0.017968619 0.004676201 -0.012547112 4 6 -0.002206529 0.000609309 -0.002185860 5 1 0.001242336 0.000271592 0.002489887 6 1 0.001186617 -0.000281715 0.002488957 7 6 0.016515327 0.002473374 0.018708805 8 1 0.000551303 -0.001005665 0.000952550 9 6 0.017855911 -0.003014967 0.019695901 10 1 0.000571682 0.000950066 0.001039576 11 1 -0.001083065 0.000384093 -0.000761082 12 1 -0.000934159 -0.000325478 -0.000694220 13 6 0.000336071 0.000239538 -0.005026378 14 1 0.000478052 0.000028940 0.000566275 15 1 0.000737245 -0.000145777 -0.001560136 16 6 0.000551507 0.000002420 -0.004754915 17 1 0.000471192 0.000016578 0.000509059 18 1 0.000699610 0.000144224 -0.001437831 19 6 0.004142580 0.000422842 0.004696343 20 6 0.004361476 -0.000565664 0.005090776 21 8 -0.004968956 -0.000179600 -0.008586472 22 8 -0.002483571 -0.000934632 -0.002581540 23 8 -0.002503119 0.000753392 -0.002633916 ------------------------------------------------------------------- Cartesian Forces: Max 0.019695901 RMS 0.006077580 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 = 0.000005235 at pt 19 Maximum DWI gradient std dev = 0.003721505 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26240 NET REACTION COORDINATE UP TO THIS POINT = 3.62389 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391928 0.686147 -0.669553 2 6 0 1.170597 1.298242 -0.033406 3 6 0 1.194235 -1.290127 -0.039408 4 6 0 2.404826 -0.653555 -0.672078 5 1 0 3.139255 1.299791 -1.166355 6 1 0 3.163810 -1.250811 -1.171201 7 6 0 -0.094143 0.772390 -0.922725 8 1 0 -0.066917 1.246813 -1.906586 9 6 0 -0.086070 -0.769458 -0.926885 10 1 0 -0.054961 -1.238242 -1.913280 11 1 0 1.214697 -2.382033 -0.067537 12 1 0 1.176403 2.390583 -0.050684 13 6 0 1.028065 -0.778957 1.424906 14 1 0 0.109124 -1.187678 1.857153 15 1 0 1.852693 -1.164818 2.032347 16 6 0 1.014316 0.773846 1.428048 17 1 0 0.089719 1.164168 1.865145 18 1 0 1.833696 1.171291 2.034973 19 6 0 -1.364395 1.142839 -0.178720 20 6 0 -1.353001 -1.153678 -0.184303 21 8 0 -1.937263 -0.008901 0.362409 22 8 0 -1.799452 2.231957 0.066309 23 8 0 -1.779497 -2.246922 0.056667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506981 0.000000 3 C 2.395248 2.588484 0.000000 4 C 1.339767 2.395984 1.506993 0.000000 5 H 1.087138 2.271385 3.429401 2.144588 0.000000 6 H 2.144588 3.430036 2.271943 1.087149 2.550725 7 C 2.500416 1.633087 2.587304 2.888077 3.285174 8 H 2.809007 2.245638 3.393070 3.353345 3.290941 9 C 2.885391 2.579322 1.642526 2.506576 3.839513 10 H 3.352222 3.386690 2.252682 2.816557 4.147592 11 H 3.340962 3.680698 1.092460 2.183922 4.297343 12 H 2.183026 1.092493 3.680771 3.340948 2.507456 13 C 2.897138 2.541997 1.559846 2.511680 3.936109 14 H 3.886728 3.298597 2.187442 3.457245 4.950838 15 H 3.319203 3.286222 2.177484 2.807162 4.238070 16 C 2.511063 1.560533 2.538854 2.895086 3.394542 17 H 3.457364 2.188783 3.297096 3.886045 4.302099 18 H 2.803828 2.175778 3.281851 3.314269 3.459697 19 C 3.815684 2.543904 3.533457 4.204458 4.613341 20 C 4.200585 3.521822 2.555000 3.822213 5.211938 21 O 4.504435 3.394714 3.407239 4.509932 5.460845 22 O 4.527548 3.114957 4.623680 5.152413 5.174864 23 O 5.150832 4.612955 3.125342 4.536347 6.186200 6 7 8 9 10 6 H 0.000000 7 C 3.843089 0.000000 8 H 4.149279 1.092612 0.000000 9 C 3.294406 1.541875 2.241769 0.000000 10 H 3.303229 2.241735 2.485092 1.092566 0.000000 11 H 2.509338 3.520624 4.265344 2.242961 2.515364 12 H 4.297102 2.234567 2.509667 3.513890 4.260738 13 C 3.394675 3.029422 4.049885 2.602366 3.539402 14 H 4.301861 3.407478 4.485919 2.822034 3.774340 15 H 3.462533 4.034277 5.001606 3.559799 4.383207 16 C 3.933910 2.599003 3.537308 3.022970 4.044295 17 H 4.949904 2.821261 3.775887 3.400771 4.479844 18 H 4.232650 3.552979 4.376520 4.027979 4.996156 19 C 5.217204 1.517997 2.163280 2.418832 3.223796 20 C 4.624390 2.416553 3.222208 1.517948 2.163659 21 O 5.469483 2.378882 3.197398 2.380681 3.198922 22 O 6.188301 2.452877 2.804372 3.595915 4.359393 23 O 5.190007 3.593866 4.358150 2.453155 2.805735 11 12 13 14 15 11 H 0.000000 12 H 4.772800 0.000000 13 C 2.198197 3.499337 0.000000 14 H 2.520557 4.193195 1.094688 0.000000 15 H 2.509614 4.175795 1.094479 1.752498 0.000000 16 C 3.498071 2.196989 1.552867 2.202517 2.196923 17 H 4.192420 2.520987 2.202281 2.351940 2.925784 18 H 4.174904 2.503732 2.196518 2.927542 2.336188 19 C 4.369074 2.833533 3.462482 3.427441 4.534728 20 C 2.848783 4.356320 2.898180 2.511276 3.897453 21 O 3.968811 3.952605 3.242693 2.794902 4.299838 22 O 5.512887 2.982375 4.348131 4.306239 5.361115 23 O 2.999813 5.500483 3.451000 2.816138 4.273998 16 17 18 19 20 16 C 0.000000 17 H 1.094662 0.000000 18 H 1.094397 1.752241 0.000000 19 C 2.894154 2.508443 3.889606 0.000000 20 C 3.452422 3.413809 4.526114 2.296552 0.000000 21 O 3.234207 2.782618 4.290740 1.395530 1.396700 22 O 3.449306 2.818679 4.266194 1.198120 3.424128 23 O 4.337178 4.289533 5.352853 3.423185 1.197976 21 22 23 21 O 0.000000 22 O 2.264534 0.000000 23 O 2.264311 4.478934 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2526025 0.9323809 0.6932982 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.1464599491 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000388 0.000003 0.000305 Rot= 1.000000 -0.000001 0.000060 0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.748635517 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.25D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-02 6.05D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-04 1.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.60D-07 8.35D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.17D-10 2.73D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.04D-13 7.91D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.93D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001723735 -0.000247082 -0.001611002 2 6 -0.010890751 -0.002287034 -0.008181486 3 6 -0.012751675 0.002982758 -0.009195653 4 6 -0.002276226 0.000299294 -0.001743222 5 1 0.000984878 0.000154224 0.002237633 6 1 0.000910965 -0.000177741 0.002226253 7 6 0.011832024 0.001052795 0.015038142 8 1 0.000431426 -0.000876931 0.000814975 9 6 0.012808417 -0.001501301 0.015853430 10 1 0.000449531 0.000815826 0.000896375 11 1 -0.000884005 0.000254233 -0.000652168 12 1 -0.000742106 -0.000195584 -0.000589285 13 6 0.000677558 0.000161810 -0.004819725 14 1 0.000457836 0.000005052 0.000417819 15 1 0.000633294 -0.000067819 -0.001332649 16 6 0.000919128 0.000100925 -0.004493316 17 1 0.000448088 0.000037645 0.000366876 18 1 0.000602615 0.000061796 -0.001200509 19 6 0.003687034 0.000251682 0.004449682 20 6 0.003918174 -0.000427330 0.004860708 21 8 -0.005069110 -0.000182190 -0.008277399 22 8 -0.002199127 -0.000896750 -0.002514407 23 8 -0.002224232 0.000681723 -0.002551071 ------------------------------------------------------------------- Cartesian Forces: Max 0.015853430 RMS 0.004667493 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 = 0.000005122 at pt 28 Maximum DWI gradient std dev = 0.005443736 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26229 NET REACTION COORDINATE UP TO THIS POINT = 3.88618 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389986 0.685839 -0.670938 2 6 0 1.160964 1.296557 -0.040937 3 6 0 1.182711 -1.287689 -0.047948 4 6 0 2.402221 -0.653204 -0.673654 5 1 0 3.152708 1.302473 -1.139870 6 1 0 3.176174 -1.253832 -1.144960 7 6 0 -0.083351 0.772965 -0.907816 8 1 0 -0.062427 1.236475 -1.897297 9 6 0 -0.074421 -0.770458 -0.911194 10 1 0 -0.050314 -1.228696 -1.903044 11 1 0 1.204675 -2.379699 -0.075227 12 1 0 1.168154 2.388984 -0.057618 13 6 0 1.029157 -0.778807 1.419692 14 1 0 0.114840 -1.187830 1.861771 15 1 0 1.860788 -1.165240 2.016760 16 6 0 1.015688 0.774012 1.423224 17 1 0 0.095341 1.164850 1.869140 18 1 0 1.841381 1.171605 2.021092 19 6 0 -1.360663 1.143001 -0.173941 20 6 0 -1.349023 -1.154051 -0.179066 21 8 0 -1.941706 -0.009057 0.355594 22 8 0 -1.801194 2.231252 0.064235 23 8 0 -1.781257 -2.246419 0.054573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510090 0.000000 3 C 2.395922 2.584347 0.000000 4 C 1.339102 2.396376 1.510392 0.000000 5 H 1.087143 2.274804 3.432510 2.145988 0.000000 6 H 2.145953 3.432845 2.275627 1.087147 2.556419 7 C 2.486182 1.604353 2.566823 2.875215 3.287295 8 H 2.796692 2.224043 3.367768 3.338065 3.303808 9 C 2.872600 2.560483 1.610312 2.490770 3.842356 10 H 3.337453 3.363263 2.228276 2.803127 4.153143 11 H 3.340263 3.676675 1.092571 2.184723 4.299615 12 H 2.183972 1.092578 3.676714 3.340259 2.508033 13 C 2.892711 2.541248 1.560931 2.506627 3.923334 14 H 3.886070 3.299523 2.190285 3.456344 4.943693 15 H 3.306095 3.283948 2.176649 2.791712 4.209867 16 C 2.506388 1.561386 2.538278 2.890729 3.378695 17 H 3.456420 2.191185 3.297355 3.884948 4.291920 18 H 2.789975 2.174981 3.280686 3.302443 3.424674 19 C 3.810954 2.529797 3.520352 4.199448 4.618329 20 C 4.196108 3.510640 2.538647 3.816713 5.217589 21 O 4.505575 3.389458 3.399961 4.510431 5.468965 22 O 4.527115 3.107908 4.615107 5.151045 5.182050 23 O 5.150124 4.606351 3.116854 4.535431 6.193976 6 7 8 9 10 6 H 0.000000 7 C 3.845602 0.000000 8 H 4.154056 1.092864 0.000000 9 C 3.294643 1.543453 2.236140 0.000000 10 H 3.314446 2.235669 2.465207 1.092854 0.000000 11 H 2.509724 3.505924 4.242899 2.219140 2.498143 12 H 4.299369 2.213734 2.495401 3.500665 4.240031 13 C 3.378280 3.010476 4.031790 2.578950 3.522532 14 H 4.291452 3.399207 4.476524 2.810579 3.768658 15 H 3.425575 4.011167 4.978637 3.531827 4.361330 16 C 3.921151 2.577137 3.521656 3.003870 4.026320 17 H 4.942303 2.810158 3.770420 3.391827 4.469860 18 H 4.205748 3.527323 4.356887 4.005023 4.973811 19 C 5.222124 1.518889 2.159654 2.420596 3.214305 20 C 4.628209 2.417931 3.212827 1.519133 2.159703 21 O 5.476663 2.379338 3.187249 2.381436 3.188469 22 O 6.195334 2.454071 2.803658 3.597703 4.348218 23 O 5.196175 3.595241 4.346806 2.454477 2.804316 11 12 13 14 15 11 H 0.000000 12 H 4.768855 0.000000 13 C 2.197372 3.498094 0.000000 14 H 2.521954 4.193701 1.094856 0.000000 15 H 2.506353 4.173163 1.094271 1.752959 0.000000 16 C 3.496707 2.196423 1.552881 2.202878 2.197083 17 H 4.192256 2.522267 2.202684 2.352773 2.927100 18 H 4.172734 2.501256 2.196701 2.928013 2.336930 19 C 4.358912 2.821510 3.456046 3.428412 4.528233 20 C 2.834496 4.347876 2.890082 2.511783 3.889044 21 O 3.962987 3.948744 3.248207 2.808462 4.307574 22 O 5.505957 2.976030 4.348402 4.311896 5.362706 23 O 2.991722 5.495323 3.451936 2.825201 4.275934 16 17 18 19 20 16 C 0.000000 17 H 1.094822 0.000000 18 H 1.094210 1.752652 0.000000 19 C 2.886890 2.508905 3.882277 0.000000 20 C 3.446247 3.414474 4.519740 2.297086 0.000000 21 O 3.240249 2.796147 4.298790 1.394724 1.395760 22 O 3.450395 2.826966 4.268546 1.197951 3.424022 23 O 4.338100 4.295466 5.354773 3.423052 1.197783 21 22 23 21 O 0.000000 22 O 2.263541 0.000000 23 O 2.263217 4.477726 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2576647 0.9354972 0.6939112 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.5059798235 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.06D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000438 0.000001 0.000350 Rot= 1.000000 -0.000001 0.000065 0.000004 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.751277100 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.93D-01 7.30D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-02 6.03D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-04 1.37D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.52D-07 8.18D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.14D-10 2.83D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.03D-13 7.94D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.06D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320665 0.000005658 -0.001015086 2 6 -0.005774473 -0.000602565 -0.004844191 3 6 -0.007109642 0.001178239 -0.005527319 4 6 -0.001904929 0.000026437 -0.001209282 5 1 0.000667247 -0.000004193 0.001823493 6 1 0.000582285 -0.000032210 0.001798885 7 6 0.006841492 -0.000051134 0.010702807 8 1 0.000225285 -0.000677183 0.000624584 9 6 0.007284533 -0.000209874 0.011193420 10 1 0.000228449 0.000624724 0.000681933 11 1 -0.000592196 0.000109613 -0.000477213 12 1 -0.000476714 -0.000060603 -0.000430559 13 6 0.001204864 0.000075190 -0.004133888 14 1 0.000416177 -0.000008533 0.000245616 15 1 0.000498443 0.000012417 -0.000986679 16 6 0.001440715 0.000202190 -0.003800535 17 1 0.000405405 0.000045817 0.000209061 18 1 0.000480468 -0.000018055 -0.000864524 19 6 0.002748716 0.000067516 0.003847448 20 6 0.002938809 -0.000260597 0.004225410 21 8 -0.005140133 -0.000175519 -0.007495446 22 8 -0.001815579 -0.000758610 -0.002279611 23 8 -0.001828557 0.000511274 -0.002288322 ------------------------------------------------------------------- Cartesian Forces: Max 0.011193420 RMS 0.003150024 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 = 0.000004289 at pt 28 Maximum DWI gradient std dev = 0.009111862 at pt 73 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 = 0.26195 NET REACTION COORDINATE UP TO THIS POINT = 4.14813 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388034 0.685665 -0.671948 2 6 0 1.154502 1.296618 -0.047126 3 6 0 1.174319 -1.286873 -0.055081 4 6 0 2.399248 -0.653019 -0.675074 5 1 0 3.167797 1.303971 -1.109619 6 1 0 3.189436 -1.256014 -1.115375 7 6 0 -0.074940 0.772478 -0.892311 8 1 0 -0.060319 1.225301 -1.887020 9 6 0 -0.065631 -0.770260 -0.895114 10 1 0 -0.048388 -1.218345 -1.891937 11 1 0 1.195978 -2.378916 -0.082988 12 1 0 1.161469 2.389062 -0.064674 13 6 0 1.032057 -0.778712 1.413271 14 1 0 0.122669 -1.188156 1.865446 15 1 0 1.870564 -1.164442 2.000748 16 6 0 1.018979 0.774439 1.417361 17 1 0 0.103071 1.165883 1.872205 18 1 0 1.850805 1.170712 2.007236 19 6 0 -1.356990 1.142916 -0.167905 20 6 0 -1.345105 -1.154298 -0.172441 21 8 0 -1.948942 -0.009284 0.346269 22 8 0 -1.803413 2.230453 0.061445 23 8 0 -1.783467 -2.245983 0.051803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511709 0.000000 3 C 2.396776 2.583579 0.000000 4 C 1.338735 2.396830 1.512155 0.000000 5 H 1.087147 2.276466 3.434891 2.146929 0.000000 6 H 2.146857 3.434828 2.277251 1.087136 2.560083 7 C 2.474335 1.581324 2.550005 2.863711 3.293182 8 H 2.786043 2.205920 3.345346 3.323607 3.321335 9 C 2.861816 2.545543 1.584303 2.477456 3.847531 10 H 3.324121 3.342949 2.207657 2.791285 4.161484 11 H 3.340588 3.675942 1.092614 2.185667 4.301824 12 H 2.185132 1.092607 3.675970 3.340500 2.508921 13 C 2.886384 2.540619 1.560296 2.499239 3.906907 14 H 3.883484 3.301017 2.191834 3.453031 4.933001 15 H 3.291501 3.280755 2.173979 2.775083 4.177351 16 C 2.499481 1.560693 2.537956 2.884625 3.359085 17 H 3.453169 2.192358 3.298183 3.881941 4.278187 18 H 2.775232 2.172809 3.278797 3.289616 3.386297 19 C 3.806355 2.519087 3.510573 4.194273 4.624549 20 C 4.191813 3.502960 2.525638 3.811050 5.223760 21 O 4.508778 3.389912 3.398246 4.512682 5.479531 22 O 4.526860 3.103723 4.609994 5.149683 5.190635 23 O 5.149738 4.603420 3.111240 4.534423 6.202103 6 7 8 9 10 6 H 0.000000 7 C 3.849764 0.000000 8 H 4.160921 1.093026 0.000000 9 C 3.298474 1.542769 2.228490 0.000000 10 H 3.329861 2.227854 2.443680 1.093039 0.000000 11 H 2.510100 3.493067 4.221751 2.199767 2.483479 12 H 4.301535 2.197051 2.483555 3.489516 4.220904 13 C 3.357998 2.991211 4.012638 2.556097 3.505002 14 H 4.277260 3.389448 4.465339 2.798353 3.761396 15 H 3.384972 3.988288 4.955191 3.505745 4.340309 16 C 3.904917 2.555631 3.505295 2.984965 4.007732 17 H 4.931214 2.798036 3.763243 3.381592 4.458279 18 H 4.175121 3.503493 4.338272 3.982930 4.951574 19 C 5.227098 1.518434 2.154878 2.420059 3.203167 20 C 4.632659 2.417437 3.202022 1.518814 2.154586 21 O 5.485770 2.378470 3.174693 2.380542 3.175453 22 O 6.202330 2.454173 2.800933 3.597107 4.334746 23 O 5.203086 3.594653 4.333369 2.454663 2.800833 11 12 13 14 15 11 H 0.000000 12 H 4.768137 0.000000 13 C 2.196887 3.497979 0.000000 14 H 2.523152 4.195349 1.095031 0.000000 15 H 2.504390 4.170873 1.094080 1.753284 0.000000 16 C 3.496573 2.196302 1.553211 2.203617 2.196542 17 H 4.193188 2.523465 2.203425 2.354130 2.927622 18 H 4.171054 2.500475 2.196223 2.927595 2.335247 19 C 4.350650 2.811791 3.449683 3.428965 4.521511 20 C 2.822197 4.341650 2.882091 2.511671 3.881157 21 O 3.961053 3.949126 3.258353 2.826519 4.319759 22 O 5.501226 2.971799 4.349988 4.318692 5.365102 23 O 2.985454 5.492709 3.454512 2.835781 4.280194 16 17 18 19 20 16 C 0.000000 17 H 1.094988 0.000000 18 H 1.094038 1.752949 0.000000 19 C 2.879943 2.508855 3.875817 0.000000 20 C 3.440406 3.414825 4.513370 2.297249 0.000000 21 O 3.251156 2.814295 4.311529 1.393681 1.394538 22 O 3.453170 2.836696 4.273461 1.197762 3.423637 23 O 4.340669 4.302757 5.357748 3.422688 1.197591 21 22 23 21 O 0.000000 22 O 2.262460 0.000000 23 O 2.262060 4.476491 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2630123 0.9379754 0.6939697 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.7775536364 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.94D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000518 0.000001 0.000415 Rot= 1.000000 -0.000002 0.000062 0.000005 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.752944558 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.93D-01 7.36D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-02 5.99D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-04 1.42D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.50D-07 8.10D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.31D-10 2.96D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.17D-13 8.30D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.58D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411883 0.000174126 -0.000410422 2 6 -0.001484996 0.000584596 -0.002012060 3 6 -0.002206603 -0.000227807 -0.002334317 4 6 -0.000919265 -0.000173983 -0.000646309 5 1 0.000300978 -0.000171078 0.001211742 6 1 0.000226415 0.000126833 0.001173661 7 6 0.002528877 -0.000449408 0.006229778 8 1 -0.000007624 -0.000401315 0.000407088 9 6 0.002483295 0.000405127 0.006353393 10 1 -0.000025505 0.000376430 0.000427190 11 1 -0.000246043 -0.000007507 -0.000256259 12 1 -0.000175330 0.000038223 -0.000235968 13 6 0.001850971 0.000006807 -0.002768430 14 1 0.000346892 0.000000496 0.000089243 15 1 0.000349592 0.000058458 -0.000548011 16 6 0.002034108 0.000267710 -0.002512096 17 1 0.000339040 0.000030957 0.000072796 18 1 0.000347626 -0.000057555 -0.000464187 19 6 0.001236561 -0.000070653 0.002756030 20 6 0.001312530 -0.000102540 0.003014031 21 8 -0.005148825 -0.000150447 -0.006057780 22 8 -0.001380610 -0.000458585 -0.001761360 23 8 -0.001350200 0.000201114 -0.001727752 ------------------------------------------------------------------- Cartesian Forces: Max 0.006353393 RMS 0.001827722 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 = 0.000002389 at pt 33 Maximum DWI gradient std dev = 0.017257723 at pt 36 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 = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.40874 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387856 0.685579 -0.672166 2 6 0 1.153575 1.298847 -0.050956 3 6 0 1.171669 -1.288266 -0.059665 4 6 0 2.397716 -0.653060 -0.676076 5 1 0 3.183069 1.303137 -1.081744 6 1 0 3.202146 -1.256275 -1.088949 7 6 0 -0.070724 0.771539 -0.877530 8 1 0 -0.063289 1.215910 -1.876270 9 6 0 -0.061804 -0.769279 -0.880281 10 1 0 -0.052192 -1.209214 -1.880992 11 1 0 1.192371 -2.380297 -0.088917 12 1 0 1.159807 2.391270 -0.070268 13 6 0 1.039231 -0.778662 1.407065 14 1 0 0.133877 -1.187943 1.867822 15 1 0 1.882982 -1.162659 1.987863 16 6 0 1.026640 0.775270 1.411793 17 1 0 0.114331 1.166760 1.874192 18 1 0 1.863156 1.169060 1.996440 19 6 0 -1.355678 1.142514 -0.161346 20 6 0 -1.343763 -1.154346 -0.165364 21 8 0 -1.961963 -0.009603 0.333530 22 8 0 -1.806570 2.230005 0.058128 23 8 0 -1.786460 -2.246146 0.048628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511770 0.000000 3 C 2.397985 2.587191 0.000000 4 C 1.338681 2.397625 1.512164 0.000000 5 H 1.086967 2.276266 3.435949 2.146638 0.000000 6 H 2.146526 3.435509 2.276683 1.086940 2.559493 7 C 2.468638 1.568498 2.540716 2.857142 3.303251 8 H 2.781946 2.195314 3.331076 3.315126 3.343310 9 C 2.856704 2.538124 1.569782 2.470718 3.855477 10 H 3.317429 3.330657 2.195750 2.786249 4.173443 11 H 3.342000 3.679545 1.092620 2.186541 4.303054 12 H 2.186268 1.092612 3.679571 3.341762 2.510121 13 C 2.878540 2.540658 1.558375 2.490128 3.888972 14 H 3.878408 3.302366 2.191412 3.447099 4.919654 15 H 3.278206 3.278389 2.171201 2.760655 4.146428 16 C 2.490751 1.558808 2.538583 2.877356 3.338646 17 H 3.447375 2.191728 3.299230 3.876785 4.263017 18 H 2.762340 2.170756 3.277830 3.278448 3.351919 19 C 3.805755 2.516540 3.508064 4.192493 4.633914 20 C 4.191318 3.502562 2.521211 3.809302 5.231748 21 O 4.518365 3.400948 3.407232 4.521078 5.495238 22 O 4.528994 3.105062 4.611075 5.150451 5.201431 23 O 5.151647 4.606593 3.111236 4.535465 6.210585 6 7 8 9 10 6 H 0.000000 7 C 3.855957 0.000000 8 H 4.170688 1.093161 0.000000 9 C 3.306672 1.540846 2.221029 0.000000 10 H 3.349667 2.220509 2.425154 1.093187 0.000000 11 H 2.510515 3.485885 4.207615 2.189656 2.476269 12 H 4.302725 2.188471 2.477716 3.483895 4.208462 13 C 3.337124 2.975651 3.996768 2.538566 3.491117 14 H 4.261624 3.379111 4.453719 2.786690 3.753490 15 H 3.348989 3.970965 4.937315 3.487576 4.326096 16 C 3.887635 2.538744 3.491914 2.970512 3.993055 17 H 4.917916 2.786112 3.754987 3.371408 4.446841 18 H 4.146657 3.486778 4.325652 3.967134 4.935507 19 C 5.233392 1.517119 2.148632 2.417836 3.191690 20 C 4.639902 2.415956 3.191383 1.517499 2.148149 21 O 5.499605 2.377737 3.160705 2.379296 3.160760 22 O 6.209442 2.452701 2.794514 3.594513 4.320446 23 O 5.211537 3.592762 4.319766 2.453252 2.793983 11 12 13 14 15 11 H 0.000000 12 H 4.771715 0.000000 13 C 2.196963 3.499360 0.000000 14 H 2.524073 4.197559 1.095205 0.000000 15 H 2.504516 4.170048 1.093936 1.753402 0.000000 16 C 3.498171 2.196747 1.553990 2.204358 2.195620 17 H 4.194947 2.524554 2.204158 2.354793 2.926984 18 H 4.170923 2.501956 2.195412 2.926160 2.331819 19 C 4.348333 2.809866 3.447669 3.430354 4.519053 20 C 2.817938 4.341463 2.879641 2.513642 3.879218 21 O 3.968435 3.958875 3.278886 2.852207 4.341653 22 O 5.501832 2.973530 4.355490 4.326973 5.370925 23 O 2.985021 5.495476 3.461703 2.849027 4.289450 16 17 18 19 20 16 C 0.000000 17 H 1.095164 0.000000 18 H 1.093911 1.753094 0.000000 19 C 2.878380 2.510962 3.875259 0.000000 20 C 3.439426 3.416629 4.511756 2.296895 0.000000 21 O 3.272678 2.840504 4.334287 1.392787 1.393379 22 O 3.460598 2.849288 4.283637 1.197543 3.423152 23 O 4.347494 4.312031 5.364448 3.422379 1.197414 21 22 23 21 O 0.000000 22 O 2.261821 0.000000 23 O 2.261437 4.476206 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675504 0.9379400 0.6925424 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.4086499443 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.88D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000630 0.000009 0.000445 Rot= 1.000000 -0.000003 0.000017 0.000007 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.753860987 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.91D-02 5.96D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-04 1.44D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.74D-07 8.25D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.65D-10 2.99D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.60D-13 9.19D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.35D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537381 0.000151965 -0.000104861 2 6 0.000514234 0.000638230 -0.000485978 3 6 0.000187142 -0.000481990 -0.000622429 4 6 0.000226787 -0.000190150 -0.000309739 5 1 0.000053502 -0.000188677 0.000522142 6 1 0.000016193 0.000148427 0.000481575 7 6 0.000394602 -0.000181056 0.002949991 8 1 -0.000099648 -0.000149127 0.000225539 9 6 0.000231044 0.000236246 0.002888215 10 1 -0.000119445 0.000153007 0.000221515 11 1 -0.000007988 -0.000034164 -0.000081532 12 1 0.000025978 0.000047393 -0.000079263 13 6 0.002207989 0.000003245 -0.001052371 14 1 0.000263981 0.000022221 0.000034245 15 1 0.000246656 0.000033361 -0.000195956 16 6 0.002322342 0.000228222 -0.000922628 17 1 0.000263411 0.000004419 0.000031641 18 1 0.000253659 -0.000026679 -0.000160367 19 6 -0.000304652 -0.000050675 0.001367559 20 6 -0.000333855 -0.000057629 0.001440414 21 8 -0.004779039 -0.000101461 -0.004321595 22 8 -0.001096209 -0.000049038 -0.000946845 23 8 -0.001004065 -0.000156089 -0.000879270 ------------------------------------------------------------------- Cartesian Forces: Max 0.004779039 RMS 0.001092547 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 = 0.000000235 at pt 19 Maximum DWI gradient std dev = 0.026959553 at pt 35 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 = 0.25703 NET REACTION COORDINATE UP TO THIS POINT = 4.66578 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390664 0.685438 -0.672522 2 6 0 1.157112 1.300910 -0.051912 3 6 0 1.173925 -1.289783 -0.061172 4 6 0 2.399401 -0.653276 -0.677301 5 1 0 3.193474 1.301537 -1.068324 6 1 0 3.210375 -1.255846 -1.077233 7 6 0 -0.069871 0.771192 -0.865990 8 1 0 -0.067987 1.211028 -1.866937 9 6 0 -0.061561 -0.768634 -0.869121 10 1 0 -0.057687 -1.203781 -1.872143 11 1 0 1.194435 -2.381808 -0.091153 12 1 0 1.163503 2.393323 -0.072535 13 6 0 1.050722 -0.778519 1.404498 14 1 0 0.147729 -1.186818 1.871126 15 1 0 1.897693 -1.161813 1.980960 16 6 0 1.038626 0.776158 1.409702 17 1 0 0.128542 1.167025 1.877413 18 1 0 1.878204 1.168570 1.990802 19 6 0 -1.358758 1.142329 -0.157121 20 6 0 -1.347020 -1.154547 -0.161071 21 8 0 -1.979697 -0.009916 0.318784 22 8 0 -1.810894 2.230443 0.055892 23 8 0 -1.790336 -2.247225 0.046649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511824 0.000000 3 C 2.399103 2.590764 0.000000 4 C 1.338751 2.398591 1.512133 0.000000 5 H 1.086619 2.275931 3.436258 2.145867 0.000000 6 H 2.145763 3.435720 2.276106 1.086607 2.557454 7 C 2.469618 1.564868 2.538183 2.856924 3.312344 8 H 2.783493 2.191635 3.325234 3.313437 3.359033 9 C 2.857688 2.536929 1.565504 2.471120 3.862711 10 H 3.317026 3.326027 2.191776 2.787111 4.182438 11 H 3.343195 3.683117 1.092630 2.187083 4.303260 12 H 2.186956 1.092626 3.683138 3.342896 2.510850 13 C 2.872739 2.540960 1.557164 2.483648 3.877224 14 H 3.873789 3.302382 2.190310 3.442262 4.910075 15 H 3.270523 3.278115 2.170373 2.752575 4.128592 16 C 2.484330 1.557472 2.539663 2.872381 3.325659 17 H 3.442570 2.190475 3.299521 3.872578 4.253148 18 H 2.754873 2.170293 3.278736 3.272544 3.332546 19 C 3.812158 2.523057 3.512670 4.197445 4.645261 20 C 4.197309 3.508827 2.526545 3.814897 5.241330 21 O 4.535004 3.419833 3.424581 4.536805 5.514134 22 O 4.535495 3.112027 4.616799 5.155579 5.212525 23 O 5.157371 4.613722 3.116916 4.540779 6.218942 6 7 8 9 10 6 H 0.000000 7 C 3.861802 0.000000 8 H 4.178128 1.093322 0.000000 9 C 3.314551 1.539851 2.216921 0.000000 10 H 3.363751 2.216531 2.414836 1.093353 0.000000 11 H 2.510808 3.484286 4.201855 2.187485 2.475376 12 H 4.302968 2.186799 2.476746 3.483289 4.203457 13 C 3.324294 2.968577 3.988997 2.531129 3.485082 14 H 4.251751 3.372382 4.446270 2.779863 3.748940 15 H 3.329342 3.963955 4.929562 3.480837 4.321074 16 C 3.876904 2.531317 3.485695 2.964764 3.986549 17 H 4.908964 2.778905 3.749763 3.365466 4.440110 18 H 4.131018 3.480541 4.321067 3.961642 4.929308 19 C 5.241643 1.517059 2.143428 2.416907 3.184072 20 C 4.649673 2.415883 3.184627 1.517455 2.143029 21 O 5.517069 2.379340 3.150035 2.380340 3.149539 22 O 6.217019 2.451621 2.788226 3.593087 4.311026 23 O 5.220446 3.592179 4.311358 2.452250 2.787941 11 12 13 14 15 11 H 0.000000 12 H 4.775267 0.000000 13 C 2.197308 3.500704 0.000000 14 H 2.524705 4.198455 1.095375 0.000000 15 H 2.505317 4.170715 1.093884 1.753586 0.000000 16 C 3.499942 2.197235 1.554733 2.204515 2.195465 17 H 4.195902 2.525322 2.204361 2.353929 2.926449 18 H 4.172201 2.503633 2.195367 2.925187 2.330486 19 C 4.352319 2.816725 3.454548 3.436308 4.526028 20 C 2.823128 4.347177 2.888178 2.522923 3.887996 21 O 3.983596 3.975978 3.309527 2.884581 4.373082 22 O 5.506949 2.981621 4.365940 4.336929 5.382091 23 O 2.990980 5.502186 3.474545 2.865183 4.303631 16 17 18 19 20 16 C 0.000000 17 H 1.095346 0.000000 18 H 1.093872 1.753333 0.000000 19 C 2.887293 2.520317 3.884866 0.000000 20 C 3.447645 3.423799 4.519901 2.296909 0.000000 21 O 3.304283 2.873880 4.366678 1.392738 1.393097 22 O 3.473832 2.865346 4.298941 1.197411 3.423508 23 O 4.359103 4.323296 5.376391 3.422989 1.197339 21 22 23 21 O 0.000000 22 O 2.262038 0.000000 23 O 2.261739 4.477724 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2697730 0.9342849 0.6895167 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.0031995076 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000715 0.000018 0.000344 Rot= 1.000000 -0.000002 -0.000072 0.000006 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754421957 A.U. after 12 cycles NFock= 12 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: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.56D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.90D-02 5.94D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-04 1.47D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D-07 8.57D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.95D-10 3.14D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.40D-13 9.83D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.09D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594339 0.000008493 -0.000190982 2 6 0.000699910 0.000213826 0.000046463 3 6 0.000528483 -0.000148875 -0.000022520 4 6 0.000446478 -0.000071585 -0.000305116 5 1 0.000050701 -0.000052697 0.000110742 6 1 0.000034413 0.000030010 0.000087361 7 6 0.000035905 -0.000021901 0.001618955 8 1 -0.000049391 -0.000050116 0.000127802 9 6 -0.000044320 0.000077369 0.001546456 10 1 -0.000057179 0.000060965 0.000120649 11 1 0.000043758 -0.000011155 -0.000008953 12 1 0.000063662 0.000016161 -0.000010548 13 6 0.002004022 0.000026405 -0.000091126 14 1 0.000208664 0.000020302 0.000057107 15 1 0.000201968 0.000005233 -0.000071127 16 6 0.002084109 0.000125325 -0.000030944 17 1 0.000213439 -0.000001018 0.000057895 18 1 0.000210237 -0.000000329 -0.000058601 19 6 -0.000785760 0.000018222 0.000484549 20 6 -0.000807604 -0.000066433 0.000463126 21 8 -0.003795502 -0.000058601 -0.003370055 22 8 -0.001000040 0.000121913 -0.000307833 23 8 -0.000880293 -0.000241512 -0.000253299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795502 RMS 0.000804861 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 = 0.000000123 at pt 34 Maximum DWI gradient std dev = 0.012688830 at pt 34 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 = 0.25899 NET REACTION COORDINATE UP TO THIS POINT = 4.92477 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393745 0.685218 -0.674344 2 6 0 1.161541 1.301709 -0.050796 3 6 0 1.177451 -1.290278 -0.060386 4 6 0 2.401787 -0.653538 -0.679655 5 1 0 3.198540 1.300767 -1.066705 6 1 0 3.214076 -1.256113 -1.076688 7 6 0 -0.069610 0.771231 -0.856535 8 1 0 -0.070139 1.208327 -1.858876 9 6 0 -0.061668 -0.768301 -0.860095 10 1 0 -0.060158 -1.200283 -1.864682 11 1 0 1.198071 -2.382311 -0.090574 12 1 0 1.168513 2.394123 -0.072093 13 6 0 1.063625 -0.778282 1.405211 14 1 0 0.162648 -1.185727 1.876844 15 1 0 1.913529 -1.161824 1.977192 16 6 0 1.052023 0.776742 1.410703 17 1 0 0.144043 1.167227 1.883217 18 1 0 1.894649 1.168829 1.987627 19 6 0 -1.363661 1.142559 -0.155391 20 6 0 -1.351993 -1.154994 -0.159548 21 8 0 -1.997591 -0.010159 0.302572 22 8 0 -1.815903 2.231098 0.055221 23 8 0 -1.794698 -2.248337 0.046181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512349 0.000000 3 C 2.399770 2.592053 0.000000 4 C 1.338791 2.399305 1.512590 0.000000 5 H 1.086527 2.276277 3.436711 2.145677 0.000000 6 H 2.145598 3.436249 2.276374 1.086529 2.556947 7 C 2.471581 1.564083 2.537486 2.858156 3.317436 8 H 2.783430 2.189728 3.321757 3.311725 3.364572 9 C 2.859418 2.536955 1.564420 2.472718 3.866869 10 H 3.315669 3.323055 2.189808 2.786465 4.184630 11 H 3.343675 3.684416 1.092646 2.187374 4.303460 12 H 2.187294 1.092645 3.684430 3.343402 2.511113 13 C 2.869773 2.540847 1.556621 2.480505 3.871778 14 H 3.871277 3.301654 2.189433 3.439863 4.905483 15 H 3.266927 3.278294 2.170261 2.748743 4.120790 16 C 2.481132 1.556780 2.540158 2.870046 3.319591 17 H 3.440146 2.189473 3.299220 3.870517 4.248508 18 H 2.751193 2.170316 3.279624 3.269955 3.323624 19 C 3.820546 2.532373 3.519229 4.204690 4.655019 20 C 4.204991 3.516400 2.535000 3.822674 5.249861 21 O 4.552114 3.438892 3.442577 4.553376 5.531113 22 O 4.543472 3.120925 4.623161 5.162371 5.221960 23 O 5.164102 4.620776 3.124565 4.547604 6.226321 6 7 8 9 10 6 H 0.000000 7 C 3.865383 0.000000 8 H 4.179875 1.093499 0.000000 9 C 3.318941 1.539557 2.214654 0.000000 10 H 3.368183 2.214344 2.408638 1.093529 0.000000 11 H 2.510980 3.484041 4.198563 2.187266 2.475437 12 H 4.303227 2.186796 2.476483 3.483564 4.200329 13 C 3.318521 2.966599 3.985762 2.529426 3.483270 14 H 4.247295 3.369716 4.443116 2.777660 3.748182 15 H 3.320617 3.962266 4.926253 3.479434 4.319365 16 C 3.872220 2.529518 3.483627 2.963780 3.984184 17 H 4.904968 2.776455 3.748443 3.363681 4.437741 18 H 4.124471 3.479318 4.319437 3.960956 4.926890 19 C 5.249580 1.517911 2.139950 2.417267 3.179576 20 C 4.658364 2.416742 3.180590 1.518301 2.139713 21 O 5.533194 2.381430 3.141915 2.382094 3.141183 22 O 6.224351 2.451947 2.785232 3.593263 4.306163 23 O 5.228112 3.592856 4.307187 2.452598 2.785398 11 12 13 14 15 11 H 0.000000 12 H 4.776562 0.000000 13 C 2.197353 3.501083 0.000000 14 H 2.524806 4.198267 1.095541 0.000000 15 H 2.505419 4.171256 1.093894 1.753918 0.000000 16 C 3.500683 2.197311 1.555077 2.204441 2.195709 17 H 4.195956 2.525480 2.204342 2.353036 2.926497 18 H 4.173097 2.504209 2.195689 2.925070 2.330753 19 C 4.357910 2.825820 3.466529 3.446811 4.538509 20 C 2.830882 4.353945 2.902688 2.538104 3.902479 21 O 3.999241 3.993139 3.343183 2.920090 4.407669 22 O 5.512607 2.991576 4.378415 4.348294 5.395790 23 O 2.998886 5.508815 3.489704 2.882997 4.319753 16 17 18 19 20 16 C 0.000000 17 H 1.095525 0.000000 18 H 1.093889 1.753717 0.000000 19 C 2.902069 2.535686 3.899974 0.000000 20 C 3.460721 3.435655 4.533344 2.297586 0.000000 21 O 3.338759 2.910545 4.402154 1.392966 1.393198 22 O 3.489624 2.883536 4.316341 1.197412 3.424464 23 O 4.372281 4.335838 5.390503 3.424120 1.197376 21 22 23 21 O 0.000000 22 O 2.262172 0.000000 23 O 2.261934 4.479493 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2705827 0.9292541 0.6862090 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.1817759799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.02D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000747 0.000017 0.000264 Rot= 1.000000 -0.000001 -0.000130 0.000004 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754845816 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.66D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.90D-02 5.93D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-04 1.50D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.23D-07 8.98D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.50D-10 3.37D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.15D-13 1.03D-07. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.86D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316147 -0.000027121 -0.000320965 2 6 0.000548645 0.000057653 0.000238430 3 6 0.000454251 -0.000029549 0.000211139 4 6 0.000249062 -0.000034372 -0.000363447 5 1 0.000027555 -0.000007536 -0.000020614 6 1 0.000017768 -0.000003594 -0.000028548 7 6 0.000030837 0.000006881 0.001123325 8 1 -0.000011443 -0.000024453 0.000085092 9 6 -0.000000022 0.000040992 0.001073705 10 1 -0.000013280 0.000033363 0.000079786 11 1 0.000039145 -0.000002143 0.000015933 12 1 0.000052173 0.000004112 0.000014068 13 6 0.001623960 0.000023088 0.000223718 14 1 0.000170935 0.000013745 0.000067788 15 1 0.000161481 -0.000000236 -0.000036232 16 6 0.001685965 0.000061694 0.000249765 17 1 0.000177926 -0.000001022 0.000069348 18 1 0.000169567 0.000001887 -0.000032590 19 6 -0.000684412 0.000033323 0.000145521 20 6 -0.000681683 -0.000051017 0.000113659 21 8 -0.002787790 -0.000033706 -0.002887325 22 8 -0.000831741 0.000083627 -0.000022622 23 8 -0.000715046 -0.000145616 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887325 RMS 0.000631177 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.005920799 at pt 36 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 = 0.26166 NET REACTION COORDINATE UP TO THIS POINT = 5.18643 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395568 0.684984 -0.677506 2 6 0 1.165739 1.302046 -0.048421 3 6 0 1.181005 -1.290446 -0.058146 4 6 0 2.403198 -0.653801 -0.683013 5 1 0 3.199821 1.300315 -1.071330 6 1 0 3.214537 -1.256565 -1.081721 7 6 0 -0.069145 0.771416 -0.847757 8 1 0 -0.070228 1.206225 -1.851282 9 6 0 -0.061377 -0.768090 -0.851664 10 1 0 -0.060285 -1.197411 -1.857580 11 1 0 1.201733 -2.382493 -0.088341 12 1 0 1.173329 2.394468 -0.070014 13 6 0 1.076672 -0.778058 1.407641 14 1 0 0.177841 -1.184865 1.884252 15 1 0 1.929629 -1.162079 1.974787 16 6 0 1.065574 0.777095 1.413275 17 1 0 0.159983 1.167488 1.890801 18 1 0 1.911544 1.169143 1.985370 19 6 0 -1.368624 1.142938 -0.154950 20 6 0 -1.356888 -1.155460 -0.159365 21 8 0 -2.014455 -0.010341 0.284876 22 8 0 -1.820859 2.231552 0.055559 23 8 0 -1.798917 -2.249103 0.046596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512943 0.000000 3 C 2.400228 2.592556 0.000000 4 C 1.338818 2.399864 1.513120 0.000000 5 H 1.086532 2.276805 3.437180 2.145686 0.000000 6 H 2.145626 3.436826 2.276863 1.086537 2.556943 7 C 2.472098 1.563791 2.537250 2.858473 3.319015 8 H 2.780215 2.187945 3.318778 3.307927 3.363094 9 C 2.859779 2.537021 1.563982 2.472981 3.868070 10 H 3.311676 3.320162 2.188016 2.782781 4.181521 11 H 3.343916 3.684931 1.092660 2.187586 4.303685 12 H 2.187522 1.092662 3.684941 3.343693 2.511269 13 C 2.868417 2.540646 1.556265 2.479102 3.869457 14 H 3.870046 3.300892 2.188697 3.438763 4.903463 15 H 3.265487 3.278538 2.170193 2.747092 4.117718 16 C 2.479664 1.556329 2.540301 2.868993 3.316931 17 H 3.439020 2.188660 3.298837 3.869577 4.246467 18 H 2.749472 2.170298 3.280126 3.268809 3.319680 19 C 3.827784 2.541586 3.525810 4.211147 4.662104 20 C 4.211488 3.523534 2.543495 3.829375 5.256055 21 O 4.567051 3.456454 3.459378 4.567987 5.544889 22 O 4.550551 3.129626 4.629102 5.168501 5.229179 23 O 5.169806 4.626972 3.132080 4.553579 6.231814 6 7 8 9 10 6 H 0.000000 7 C 3.866525 0.000000 8 H 4.176989 1.093674 0.000000 9 C 3.320112 1.539531 2.212969 0.000000 10 H 3.365994 2.212714 2.403665 1.093702 0.000000 11 H 2.511155 3.484105 4.195800 2.187328 2.475341 12 H 4.303501 2.186990 2.476141 3.483856 4.197475 13 C 3.316076 2.966578 3.984136 2.529766 3.482843 14 H 4.245428 3.369259 4.442191 2.777799 3.749422 15 H 3.316950 3.962355 4.924134 3.479678 4.318338 16 C 3.870248 2.529799 3.483034 2.964383 3.983054 17 H 4.903287 2.776521 3.749357 3.364013 4.437525 18 H 4.121758 3.479644 4.318413 3.961572 4.925135 19 C 5.255652 1.518767 2.137143 2.417920 3.176151 20 C 4.664643 2.417647 3.177362 1.519106 2.137024 21 O 5.546442 2.382904 3.134201 2.383363 3.133373 22 O 6.230215 2.452850 2.784250 3.593979 4.303197 23 O 5.233827 3.593816 4.304601 2.453429 2.784740 11 12 13 14 15 11 H 0.000000 12 H 4.777080 0.000000 13 C 2.197229 3.501103 0.000000 14 H 2.524636 4.197830 1.095695 0.000000 15 H 2.505142 4.171598 1.093920 1.754273 0.000000 16 C 3.500912 2.197192 1.555202 2.204353 2.195970 17 H 4.195785 2.525301 2.204294 2.352430 2.926702 18 H 4.173515 2.504193 2.195990 2.925287 2.331317 19 C 4.363466 2.834620 3.480142 3.459562 4.552731 20 C 2.838520 4.360272 2.918931 2.555901 3.918653 21 O 4.013758 4.008868 3.377137 2.956970 4.442758 22 O 5.517805 3.001246 4.391077 4.360140 5.409836 23 O 3.006642 5.514580 3.505058 2.901234 4.336080 16 17 18 19 20 16 C 0.000000 17 H 1.095689 0.000000 18 H 1.093920 1.754114 0.000000 19 C 2.918645 2.553887 3.916779 0.000000 20 C 3.475095 3.449662 4.548221 2.298432 0.000000 21 O 3.373413 2.948636 4.438055 1.393053 1.393212 22 O 3.505757 2.902426 4.334018 1.197460 3.425392 23 O 4.385315 4.348733 5.404699 3.425159 1.197441 21 22 23 21 O 0.000000 22 O 2.261891 0.000000 23 O 2.261700 4.480717 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2708306 0.9242602 0.6831899 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.3334469318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.12D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000733 0.000013 0.000236 Rot= 1.000000 -0.000001 -0.000159 0.000002 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755179675 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-02 5.92D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-04 1.52D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.46D-07 9.40D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.15D-10 3.59D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.93D-13 1.07D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.74D-16 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109168 -0.000021182 -0.000350342 2 6 0.000392519 0.000024397 0.000276220 3 6 0.000338871 -0.000011556 0.000270297 4 6 0.000078880 -0.000025898 -0.000357191 5 1 -0.000002045 -0.000003040 -0.000053240 6 1 -0.000007424 -0.000003480 -0.000054422 7 6 0.000042474 0.000010393 0.000839662 8 1 0.000002223 -0.000016031 0.000062915 9 6 0.000032430 0.000026650 0.000810086 10 1 0.000002429 0.000022300 0.000059865 11 1 0.000028908 -0.000000862 0.000022369 12 1 0.000037422 0.000001647 0.000020742 13 6 0.001246702 0.000012422 0.000289175 14 1 0.000135297 0.000010384 0.000061925 15 1 0.000122136 -0.000000351 -0.000022188 16 6 0.001295545 0.000034513 0.000297842 17 1 0.000143158 -0.000001923 0.000063517 18 1 0.000128927 0.000000005 -0.000022795 19 6 -0.000518106 0.000025947 0.000031219 20 6 -0.000505662 -0.000030383 0.000006322 21 8 -0.002008568 -0.000020367 -0.002422521 22 8 -0.000595717 0.000039399 0.000084195 23 8 -0.000499565 -0.000072983 0.000086349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422521 RMS 0.000490675 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 = 0.000000070 at pt 70 Maximum DWI gradient std dev = 0.007144354 at pt 36 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 = 0.26219 NET REACTION COORDINATE UP TO THIS POINT = 5.44863 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396186 0.684767 -0.681479 2 6 0 1.169538 1.302287 -0.045362 3 6 0 1.184321 -1.290581 -0.055095 4 6 0 2.403566 -0.654043 -0.686972 5 1 0 3.198629 1.299928 -1.079288 6 1 0 3.212838 -1.256958 -1.089678 7 6 0 -0.068510 0.771637 -0.839258 8 1 0 -0.069259 1.204292 -1.843897 9 6 0 -0.060809 -0.767932 -0.843431 10 1 0 -0.059215 -1.194801 -1.850569 11 1 0 1.205134 -2.382641 -0.085209 12 1 0 1.177702 2.394717 -0.067056 13 6 0 1.089439 -0.777862 1.410912 14 1 0 0.192855 -1.184121 1.892516 15 1 0 1.945484 -1.162401 1.973092 16 6 0 1.078864 0.777335 1.416589 17 1 0 0.175880 1.167791 1.899310 18 1 0 1.928340 1.169399 1.983520 19 6 0 -1.373305 1.143329 -0.155138 20 6 0 -1.361429 -1.155876 -0.159808 21 8 0 -2.030489 -0.010493 0.266048 22 8 0 -1.825237 2.231885 0.056607 23 8 0 -1.802556 -2.249674 0.047603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513487 0.000000 3 C 2.400620 2.592928 0.000000 4 C 1.338842 2.400357 1.513608 0.000000 5 H 1.086549 2.277327 3.437608 2.145703 0.000000 6 H 2.145657 3.437355 2.277361 1.086554 2.556947 7 C 2.471269 1.563529 2.537172 2.857782 3.318269 8 H 2.774805 2.186080 3.315972 3.302537 3.357509 9 C 2.858914 2.537021 1.563645 2.471962 3.867249 10 H 3.305834 3.317235 2.186157 2.776989 4.175176 11 H 3.344119 3.685315 1.092673 2.187786 4.303897 12 H 2.187727 1.092676 3.685324 3.343946 2.511439 13 C 2.867921 2.540506 1.555975 2.478584 3.868719 14 H 3.869478 3.300228 2.188042 3.438311 4.902734 15 H 3.265258 3.278862 2.170101 2.746672 4.117093 16 C 2.479072 1.555988 2.540325 2.868562 3.316008 17 H 3.438538 2.187966 3.298521 3.869175 4.245764 18 H 2.748812 2.170208 3.280399 3.268380 3.318353 19 C 3.833585 2.550170 3.532050 4.216414 4.667029 20 C 4.216607 3.530078 2.551461 3.834700 5.260280 21 O 4.580027 3.472828 3.475163 4.580748 5.556150 22 O 4.556178 3.137391 4.634402 5.173419 5.234313 23 O 5.174161 4.632322 3.138764 4.558191 6.235496 6 7 8 9 10 6 H 0.000000 7 C 3.865896 0.000000 8 H 4.171183 1.093842 0.000000 9 C 3.319119 1.539594 2.211486 0.000000 10 H 3.359933 2.211269 2.399123 1.093867 0.000000 11 H 2.511372 3.484283 4.193227 2.187418 2.475083 12 H 4.303751 2.187174 2.475720 3.484110 4.194701 13 C 3.315314 2.967332 3.983126 2.530856 3.482887 14 H 4.244889 3.369850 4.442297 2.779023 3.751578 15 H 3.315974 3.963078 4.922380 3.480463 4.317435 16 C 3.869570 2.530878 3.482994 2.965535 3.982319 17 H 4.902710 2.777844 3.751403 3.365364 4.438322 18 H 4.120884 3.480474 4.317492 3.962527 4.923419 19 C 5.259986 1.519429 2.134516 2.418535 3.173038 20 C 4.668917 2.418387 3.174311 1.519688 2.134466 21 O 5.557351 2.383860 3.126338 2.384176 3.125471 22 O 6.234436 2.453770 2.784119 3.594743 4.300968 23 O 5.237659 3.594684 4.302554 2.454217 2.784789 11 12 13 14 15 11 H 0.000000 12 H 4.777471 0.000000 13 C 2.197061 3.501062 0.000000 14 H 2.524392 4.197372 1.095834 0.000000 15 H 2.504737 4.171904 1.093951 1.754614 0.000000 16 C 3.500970 2.197020 1.555243 2.204275 2.196202 17 H 4.195622 2.524993 2.204243 2.351983 2.926899 18 H 4.173686 2.503942 2.196238 2.925619 2.331886 19 C 4.368719 2.842774 3.494080 3.473151 4.567288 20 C 2.845657 4.366062 2.935440 2.574613 3.935095 21 O 4.027372 4.023491 3.410794 2.994339 4.477639 22 O 5.522419 3.009892 4.403187 4.371768 5.423323 23 O 3.013556 5.519551 3.519727 2.919036 4.351721 16 17 18 19 20 16 C 0.000000 17 H 1.095835 0.000000 18 H 1.093954 1.754482 0.000000 19 C 2.935543 2.573195 3.933878 0.000000 20 C 3.489607 3.464493 4.563259 2.299241 0.000000 21 O 3.407710 2.987300 4.473721 1.393052 1.393161 22 O 3.521231 2.921014 4.351001 1.197510 3.426204 23 O 4.397668 4.361432 5.418248 3.426052 1.197500 21 22 23 21 O 0.000000 22 O 2.261471 0.000000 23 O 2.261328 4.481625 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707866 0.9196403 0.6805056 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.5416045707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000696 0.000010 0.000221 Rot= 1.000000 0.000000 -0.000173 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755435120 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.75D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-02 5.91D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-04 1.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.71D-07 9.83D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.84D-10 3.82D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.76D-13 1.11D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009603 -0.000010721 -0.000300508 2 6 0.000267103 0.000014213 0.000239909 3 6 0.000235984 -0.000007013 0.000242518 4 6 -0.000004177 -0.000020662 -0.000295132 5 1 -0.000017368 -0.000004314 -0.000051336 6 1 -0.000020037 0.000000095 -0.000050453 7 6 0.000033157 0.000005166 0.000611414 8 1 0.000004555 -0.000011403 0.000046138 9 6 0.000031043 0.000019651 0.000594125 10 1 0.000005355 0.000015480 0.000044524 11 1 0.000019836 -0.000000583 0.000020454 12 1 0.000025184 0.000000964 0.000018957 13 6 0.000901273 0.000006191 0.000255810 14 1 0.000101192 0.000008398 0.000048021 15 1 0.000086218 0.000000295 -0.000015399 16 6 0.000939148 0.000023453 0.000257316 17 1 0.000108558 -0.000002641 0.000049231 18 1 0.000091311 -0.000001381 -0.000017865 19 6 -0.000378763 0.000014233 -0.000002950 20 6 -0.000366401 -0.000015908 -0.000020867 21 8 -0.001398372 -0.000013369 -0.001918758 22 8 -0.000371174 0.000018806 0.000127003 23 8 -0.000303227 -0.000038950 0.000117848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918758 RMS 0.000365355 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.009523112 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 = 0.26236 NET REACTION COORDINATE UP TO THIS POINT = 5.71099 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396010 0.684580 -0.685807 2 6 0 1.172966 1.302511 -0.042020 3 6 0 1.187367 -1.290712 -0.051675 4 6 0 2.403228 -0.654255 -0.691178 5 1 0 3.196018 1.299575 -1.088782 6 1 0 3.209889 -1.257279 -1.098963 7 6 0 -0.067844 0.771836 -0.831007 8 1 0 -0.067866 1.202409 -1.836720 9 6 0 -0.060153 -0.767802 -0.835393 10 1 0 -0.057636 -1.192344 -1.843686 11 1 0 1.208254 -2.382784 -0.081658 12 1 0 1.181638 2.394948 -0.063736 13 6 0 1.101779 -0.777663 1.414524 14 1 0 0.207482 -1.183408 1.901075 15 1 0 1.960875 -1.162726 1.971730 16 6 0 1.091750 0.777544 1.420185 17 1 0 0.191502 1.168148 1.908162 18 1 0 1.944784 1.169626 1.981802 19 6 0 -1.377731 1.143687 -0.155666 20 6 0 -1.365695 -1.156260 -0.160596 21 8 0 -2.046044 -0.010639 0.246190 22 8 0 -1.828824 2.232179 0.058439 23 8 0 -1.805474 -2.250186 0.049277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513980 0.000000 3 C 2.400983 2.593280 0.000000 4 C 1.338865 2.400808 1.514054 0.000000 5 H 1.086564 2.277818 3.438002 2.145706 0.000000 6 H 2.145673 3.437835 2.277834 1.086568 2.556912 7 C 2.469671 1.563243 2.537128 2.856481 3.316286 8 H 2.768290 2.184178 3.313253 3.296327 3.349894 9 C 2.857364 2.536971 1.563315 2.470210 3.865347 10 H 3.299076 3.314315 2.184264 2.770138 4.167229 11 H 3.344321 3.685677 1.092684 2.187988 4.304099 12 H 2.187929 1.092688 3.685684 3.344190 2.511631 13 C 2.867852 2.540415 1.555726 2.478503 3.868758 14 H 3.869236 3.299632 2.187446 3.438179 4.902631 15 H 3.265637 3.279235 2.169992 2.746871 4.117674 16 C 2.478899 1.555709 2.540314 2.868427 3.315928 17 H 3.438367 2.187358 3.298287 3.869037 4.245711 18 H 2.748638 2.170072 3.280544 3.268261 3.318276 19 C 3.838352 2.558163 3.537914 4.220784 4.670566 20 C 4.220778 3.536159 2.558919 3.839050 5.263258 21 O 4.591709 3.488475 3.490308 4.592267 5.565790 22 O 4.560503 3.144061 4.638997 5.177228 5.237834 23 O 5.177419 4.636928 3.144500 4.561627 6.237860 6 7 8 9 10 6 H 0.000000 7 C 3.864278 0.000000 8 H 4.163896 1.094007 0.000000 9 C 3.316962 1.539664 2.210078 0.000000 10 H 3.351947 2.209893 2.394785 1.094028 0.000000 11 H 2.511616 3.484477 4.190744 2.187496 2.474746 12 H 4.303982 2.187328 2.475254 3.484321 4.191979 13 C 3.315385 2.968396 3.982378 2.532253 3.483121 14 H 4.245013 3.370914 4.442865 2.780758 3.754145 15 H 3.316343 3.964035 4.920767 3.481445 4.316557 16 C 3.869512 2.532303 3.483195 2.966918 3.981758 17 H 4.902668 2.779815 3.754009 3.367242 4.439634 18 H 4.120858 3.481494 4.316589 3.963582 4.921681 19 C 5.263146 1.519922 2.131933 2.419056 3.170033 20 C 4.671906 2.418972 3.171289 1.520095 2.131927 21 O 5.566721 2.384511 3.118202 2.384717 3.117335 22 O 6.237350 2.454540 2.784425 3.595416 4.299133 23 O 5.240056 3.595396 4.300777 2.454842 2.785189 11 12 13 14 15 11 H 0.000000 12 H 4.777840 0.000000 13 C 2.196887 3.501013 0.000000 14 H 2.524139 4.196915 1.095960 0.000000 15 H 2.504273 4.172215 1.093983 1.754937 0.000000 16 C 3.500968 2.196838 1.555249 2.204204 2.196412 17 H 4.195507 2.524637 2.204191 2.351620 2.927062 18 H 4.173723 2.503604 2.196450 2.926004 2.332429 19 C 4.373648 2.850346 3.507855 3.486898 4.581664 20 C 2.852333 4.371427 2.951739 2.593475 3.951319 21 O 4.040422 4.037429 3.444142 3.031899 4.512227 22 O 5.526423 3.017334 4.414357 4.382703 5.435796 23 O 3.019484 5.523847 3.533319 2.935841 4.366209 16 17 18 19 20 16 C 0.000000 17 H 1.095965 0.000000 18 H 1.093988 1.754828 0.000000 19 C 2.952236 2.592773 3.950765 0.000000 20 C 3.503926 3.479582 4.578087 2.299985 0.000000 21 O 3.441692 3.026268 4.509110 1.393054 1.393125 22 O 3.535544 2.938598 4.366745 1.197556 3.426950 23 O 4.409131 4.373599 5.430856 3.426856 1.197550 21 22 23 21 O 0.000000 22 O 2.261121 0.000000 23 O 2.261021 4.482435 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2705821 0.9153970 0.6780867 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.8088216456 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000656 0.000009 0.000210 Rot= 1.000000 0.000000 -0.000179 -0.000002 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755617918 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.38D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-02 5.91D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-04 1.55D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.97D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-09 4.07D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021816 -0.000002231 -0.000210617 2 6 0.000166449 0.000008454 0.000169743 3 6 0.000149145 -0.000003070 0.000174985 4 6 -0.000027883 -0.000015708 -0.000203337 5 1 -0.000020690 -0.000005395 -0.000035508 6 1 -0.000021838 0.000002719 -0.000034377 7 6 0.000014774 -0.000001537 0.000402515 8 1 0.000002569 -0.000007690 0.000030837 9 6 0.000015261 0.000014990 0.000392866 10 1 0.000003433 0.000010045 0.000030113 11 1 0.000012344 -0.000000294 0.000014815 12 1 0.000015347 0.000000572 0.000013370 13 6 0.000585343 0.000003021 0.000181551 14 1 0.000069959 0.000006765 0.000031243 15 1 0.000053404 0.000001076 -0.000011733 16 6 0.000612216 0.000018873 0.000180535 17 1 0.000075663 -0.000002940 0.000031663 18 1 0.000056497 -0.000002123 -0.000014729 19 6 -0.000263503 0.000003012 -0.000005808 20 6 -0.000254937 -0.000005819 -0.000018473 21 8 -0.000876500 -0.000009140 -0.001393492 22 8 -0.000192335 0.000001006 0.000144396 23 8 -0.000152903 -0.000014585 0.000129442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393492 RMS 0.000248635 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 = 0.000000062 at pt 47 Maximum DWI gradient std dev = 0.014118521 at pt 145 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 = 0.26240 NET REACTION COORDINATE UP TO THIS POINT = 5.97340 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395405 0.684427 -0.690136 2 6 0 1.176037 1.302745 -0.038730 3 6 0 1.190127 -1.290826 -0.048215 4 6 0 2.402512 -0.654430 -0.695316 5 1 0 3.192799 1.299255 -1.098535 6 1 0 3.206434 -1.257540 -1.108374 7 6 0 -0.067235 0.771994 -0.823172 8 1 0 -0.066414 1.200542 -1.829926 9 6 0 -0.059515 -0.767707 -0.827727 10 1 0 -0.055902 -1.190032 -1.837121 11 1 0 1.211093 -2.382910 -0.078015 12 1 0 1.185145 2.395187 -0.060463 13 6 0 1.113486 -0.777414 1.418125 14 1 0 0.221465 -1.182673 1.909483 15 1 0 1.975527 -1.162977 1.970476 16 6 0 1.104010 0.777790 1.423711 17 1 0 0.206531 1.168605 1.916843 18 1 0 1.960541 1.169887 1.980033 19 6 0 -1.381921 1.143978 -0.156415 20 6 0 -1.369741 -1.156633 -0.161644 21 8 0 -2.061343 -0.010807 0.225092 22 8 0 -1.831467 2.232396 0.061512 23 8 0 -1.807580 -2.250654 0.052006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514433 0.000000 3 C 2.401329 2.593626 0.000000 4 C 1.338886 2.401225 1.514469 0.000000 5 H 1.086573 2.278274 3.438370 2.145700 0.000000 6 H 2.145676 3.438271 2.278275 1.086576 2.556851 7 C 2.467785 1.562936 2.537074 2.854941 3.313858 8 H 2.761531 2.182319 3.310635 3.289964 3.341729 9 C 2.855566 2.536903 1.562977 2.468186 3.863058 10 H 3.292123 3.311468 2.182414 2.763040 4.158861 11 H 3.344524 3.686031 1.092692 2.188191 4.304296 12 H 2.188132 1.092697 3.686037 3.344427 2.511840 13 C 2.867937 2.540354 1.555512 2.478577 3.869066 14 H 3.869121 3.299097 2.186912 3.438165 4.902750 15 H 3.266199 3.279615 2.169865 2.747250 4.118637 16 C 2.478864 1.555474 2.540306 2.868386 3.316126 17 H 3.438305 2.186824 3.298138 3.869001 4.245865 18 H 2.748560 2.169908 3.280615 3.268174 3.318550 19 C 3.842426 2.565581 3.543361 4.224526 4.673304 20 C 4.224350 3.541840 2.565891 3.842774 5.265542 21 O 4.602564 3.503662 3.505025 4.602978 5.574429 22 O 4.563730 3.149504 4.642754 5.180071 5.240201 23 O 5.179822 4.640780 3.149216 4.564131 6.239342 6 7 8 9 10 6 H 0.000000 7 C 3.862287 0.000000 8 H 4.156241 1.094171 0.000000 9 C 3.314381 1.539727 2.208723 0.000000 10 H 3.343420 2.208567 2.390609 1.094188 0.000000 11 H 2.511868 3.484652 4.188359 2.187555 2.474407 12 H 4.304201 2.187450 2.474789 3.484505 4.189333 13 C 3.315742 2.969542 3.981747 2.533747 3.483439 14 H 4.245362 3.372161 4.443621 2.782708 3.756864 15 H 3.317136 3.965030 4.919228 3.482467 4.315696 16 C 3.869652 2.533838 3.483500 2.968388 3.981300 17 H 4.902809 2.782073 3.756834 3.369384 4.441204 18 H 4.121033 3.482549 4.315701 3.964645 4.919951 19 C 5.265597 1.520308 2.129413 2.419495 3.167129 20 C 4.674169 2.419451 3.168297 1.520402 2.129440 21 O 5.575118 2.384974 3.109695 2.385087 3.108873 22 O 6.239289 2.455189 2.785259 3.595995 4.297727 23 O 5.241477 3.595989 4.299312 2.455360 2.786054 11 12 13 14 15 11 H 0.000000 12 H 4.778200 0.000000 13 C 2.196719 3.500965 0.000000 14 H 2.523901 4.196480 1.096069 0.000000 15 H 2.503779 4.172523 1.094014 1.755232 0.000000 16 C 3.500953 2.196664 1.555243 2.204149 2.196604 17 H 4.195457 2.524268 2.204150 2.351337 2.927200 18 H 4.173679 2.503242 2.196639 2.926414 2.332932 19 C 4.378220 2.857369 3.521076 3.500298 4.595450 20 C 2.858576 4.376427 2.967472 2.611931 3.966963 21 O 4.053096 4.050930 3.477147 3.069472 4.546447 22 O 5.529710 3.023462 4.424037 4.392291 5.446642 23 O 3.024365 5.527467 3.545326 2.950903 4.378980 16 17 18 19 20 16 C 0.000000 17 H 1.096077 0.000000 18 H 1.094019 1.755148 0.000000 19 C 2.968290 2.611932 3.967005 0.000000 20 C 3.517782 3.494493 4.592413 2.300650 0.000000 21 O 3.475347 3.065337 4.544162 1.393086 1.393125 22 O 3.548027 2.954208 4.380522 1.197596 3.427610 23 O 4.419321 4.384700 5.442069 3.427558 1.197593 21 22 23 21 O 0.000000 22 O 2.260876 0.000000 23 O 2.260812 4.483124 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2703367 0.9115175 0.6758950 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.1350905693 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.40D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000614 0.000010 0.000196 Rot= 1.000000 0.000000 -0.000177 -0.000005 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755731990 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.82D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.88D-02 5.90D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.25D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-09 4.33D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-12 1.18D-07. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019754 0.000003141 -0.000109598 2 6 0.000083593 0.000004061 0.000089695 3 6 0.000076062 0.000000464 0.000095480 4 6 -0.000021647 -0.000010731 -0.000103695 5 1 -0.000016631 -0.000005269 -0.000016162 6 1 -0.000016851 0.000003750 -0.000015323 7 6 -0.000003533 -0.000007183 0.000209454 8 1 -0.000000615 -0.000004294 0.000016566 9 6 -0.000002341 0.000011547 0.000205367 10 1 0.000000149 0.000005306 0.000016485 11 1 0.000006179 0.000000002 0.000007983 12 1 0.000007394 0.000000254 0.000006624 13 6 0.000297187 0.000001011 0.000096035 14 1 0.000041798 0.000005218 0.000014485 15 1 0.000023699 0.000001828 -0.000008973 16 6 0.000312090 0.000016026 0.000093973 17 1 0.000045478 -0.000002959 0.000014055 18 1 0.000024584 -0.000002423 -0.000011728 19 6 -0.000165331 -0.000004602 0.000005604 20 6 -0.000160903 0.000000375 -0.000003170 21 8 -0.000404586 -0.000005400 -0.000853109 22 8 -0.000060669 -0.000023131 0.000133942 23 8 -0.000045353 0.000013011 0.000116009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853109 RMS 0.000139053 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 = 0.000000062 at pt 73 Maximum DWI gradient std dev = 0.025003791 at pt 195 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 = 0.26231 NET REACTION COORDINATE UP TO THIS POINT = 6.23570 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394641 0.684330 -0.694127 2 6 0 1.178572 1.303043 -0.036031 3 6 0 1.192452 -1.290868 -0.045078 4 6 0 2.401702 -0.654546 -0.698959 5 1 0 3.189680 1.298975 -1.107375 6 1 0 3.203198 -1.257746 -1.116580 7 6 0 -0.066785 0.772083 -0.816345 8 1 0 -0.065300 1.198702 -1.824096 9 6 0 -0.058947 -0.767684 -0.821004 10 1 0 -0.054179 -1.187991 -1.831407 11 1 0 1.213524 -2.382963 -0.074562 12 1 0 1.188018 2.395485 -0.057877 13 6 0 1.123739 -0.776956 1.421297 14 1 0 0.233794 -1.181748 1.916970 15 1 0 1.988378 -1.162927 1.969335 16 6 0 1.114821 0.778249 1.426651 17 1 0 0.219955 1.169399 1.924428 18 1 0 1.974545 1.170365 1.978062 19 6 0 -1.385718 1.144107 -0.157321 20 6 0 -1.373435 -1.157048 -0.163050 21 8 0 -2.076488 -0.011085 0.202143 22 8 0 -1.832459 2.232380 0.067241 23 8 0 -1.808281 -2.251087 0.056770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514833 0.000000 3 C 2.401651 2.593964 0.000000 4 C 1.338903 2.401598 1.514843 0.000000 5 H 1.086577 2.278673 3.438703 2.145684 0.000000 6 H 2.145668 3.438654 2.278665 1.086579 2.556774 7 C 2.466021 1.562602 2.536985 2.853502 3.311628 8 H 2.755489 2.180661 3.308293 3.284290 3.334463 9 C 2.853864 2.536838 1.562621 2.466270 3.860915 10 H 3.285683 3.308822 2.180744 2.756511 4.151125 11 H 3.344725 3.686373 1.092697 2.188393 4.304482 12 H 2.188333 1.092701 3.686378 3.344653 2.512057 13 C 2.868025 2.540317 1.555340 2.478641 3.869339 14 H 3.869022 3.298637 2.186450 3.438146 4.902847 15 H 3.266716 3.279983 2.169729 2.747559 4.119494 16 C 2.478802 1.555285 2.540326 2.868306 3.316245 17 H 3.438223 2.186368 3.298123 3.868973 4.245925 18 H 2.748327 2.169734 3.280614 3.267905 3.318586 19 C 3.845864 2.572072 3.548050 4.227656 4.675559 20 C 4.227424 3.546959 2.572081 3.845954 5.267430 21 O 4.612798 3.518392 3.519223 4.613048 5.582439 22 O 4.565579 3.152878 4.644994 5.181652 5.241454 23 O 5.181224 4.643463 3.152268 4.565526 6.240015 6 7 8 9 10 6 H 0.000000 7 C 3.860458 0.000000 8 H 4.149433 1.094335 0.000000 9 C 3.311966 1.539793 2.207467 0.000000 10 H 3.335618 2.207351 2.386730 1.094347 0.000000 11 H 2.512114 3.484788 4.186238 2.187576 2.474174 12 H 4.304405 2.187519 2.474394 3.484670 4.186856 13 C 3.316041 2.970507 3.981158 2.535103 3.483752 14 H 4.245652 3.373249 4.444275 2.784537 3.759428 15 H 3.317778 3.965851 4.917826 3.483353 4.314894 16 C 3.869705 2.535204 3.483795 2.969780 3.980905 17 H 4.902907 2.784226 3.759476 3.371568 4.442830 18 H 4.120937 3.483442 4.314879 3.965589 4.918294 19 C 5.267564 1.520624 2.127116 2.419864 3.164529 20 C 4.675994 2.419850 3.165415 1.520653 2.127160 21 O 5.582856 2.385283 3.100663 2.385319 3.100028 22 O 6.240212 2.455767 2.787202 3.596485 4.297217 23 O 5.241984 3.596483 4.298452 2.455838 2.787878 11 12 13 14 15 11 H 0.000000 12 H 4.778545 0.000000 13 C 2.196569 3.500925 0.000000 14 H 2.523686 4.196089 1.096152 0.000000 15 H 2.503278 4.172824 1.094038 1.755467 0.000000 16 C 3.500949 2.196505 1.555240 2.204134 2.196764 17 H 4.195524 2.523879 2.204147 2.351199 2.927300 18 H 4.173555 2.502917 2.196797 2.926838 2.333350 19 C 4.382138 2.863556 3.532690 3.512137 4.607559 20 C 2.864098 4.380935 2.981694 2.628740 3.981066 21 O 4.065287 4.064012 3.509181 3.106201 4.579612 22 O 5.531682 3.027464 4.430426 4.398541 5.453885 23 O 3.027532 5.530062 3.554116 2.962078 4.388237 16 17 18 19 20 16 C 0.000000 17 H 1.096159 0.000000 18 H 1.094045 1.755410 0.000000 19 C 2.982535 2.629164 3.981447 0.000000 20 C 3.530430 3.508391 4.605451 2.301195 0.000000 21 O 3.508122 3.103782 4.578273 1.393143 1.393155 22 O 3.556536 2.965042 4.390033 1.197640 3.428113 23 O 4.426960 4.393361 5.450457 3.428081 1.197637 21 22 23 21 O 0.000000 22 O 2.260726 0.000000 23 O 2.260681 4.483544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2701745 0.9082037 0.6740271 Standard basis: 6-31G(d) (6D, 7F) 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.5553681281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000536 0.000017 0.000167 Rot= 1.000000 -0.000001 -0.000167 -0.000020 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274794831. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755781711 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 7.96D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.88D-02 5.90D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-04 1.57D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.54D-07 1.12D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.23D-09 4.62D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.28D-12 1.20D-07. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.39D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006549 0.000005186 -0.000019552 2 6 0.000017489 0.000000370 0.000019268 3 6 0.000016977 0.000003045 0.000023650 4 6 -0.000006134 -0.000005625 -0.000015873 5 1 -0.000008967 -0.000003889 0.000000198 6 1 -0.000008421 0.000003045 0.000000501 7 6 -0.000017391 -0.000010682 0.000046021 8 1 -0.000003507 -0.000001214 0.000004336 9 6 -0.000016657 0.000009687 0.000045708 10 1 -0.000002926 0.000001388 0.000004693 11 1 0.000001333 0.000000262 0.000001662 12 1 0.000001265 -0.000000023 0.000000645 13 6 0.000052311 -0.000000326 0.000020252 14 1 0.000016214 0.000003743 0.000000273 15 1 -0.000000343 0.000001999 -0.000005532 16 6 0.000056721 0.000012096 0.000018268 17 1 0.000018307 -0.000002810 -0.000000688 18 1 -0.000001480 -0.000002356 -0.000007746 19 6 -0.000088646 0.000001605 0.000027537 20 6 -0.000085493 -0.000003877 0.000021009 21 8 0.000027509 0.000000009 -0.000291291 22 8 0.000019758 -0.000063861 0.000061599 23 8 0.000018631 0.000052229 0.000045062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291291 RMS 0.000043485 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 = 0.000000064 at pt 177 Maximum DWI gradient std dev = 0.076831031 at pt 304 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.49701 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000752 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -612.678124 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00356 0.21993 3 -0.00638 0.47494 4 -0.00963 0.73692 5 -0.01352 0.99932 6 -0.01800 1.26178 7 -0.02301 1.52424 8 -0.02844 1.78671 9 -0.03418 2.04919 10 -0.04009 2.31166 11 -0.04604 2.57413 12 -0.05187 2.83659 13 -0.05741 3.09905 14 -0.06248 3.36149 15 -0.06691 3.62389 16 -0.07051 3.88618 17 -0.07315 4.14813 18 -0.07482 4.40874 19 -0.07573 4.66578 20 -0.07630 4.92477 21 -0.07672 5.18643 22 -0.07706 5.44863 23 -0.07731 5.71099 24 -0.07749 5.97340 25 -0.07761 6.23570 26 -0.07766 6.49701 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 27 Total number of Hessian calculations: 26 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394641 0.684330 -0.694127 2 6 0 1.178572 1.303043 -0.036031 3 6 0 1.192452 -1.290868 -0.045078 4 6 0 2.401702 -0.654546 -0.698959 5 1 0 3.189680 1.298975 -1.107375 6 1 0 3.203198 -1.257746 -1.116580 7 6 0 -0.066785 0.772083 -0.816345 8 1 0 -0.065300 1.198702 -1.824096 9 6 0 -0.058947 -0.767684 -0.821004 10 1 0 -0.054179 -1.187991 -1.831407 11 1 0 1.213524 -2.382963 -0.074562 12 1 0 1.188018 2.395485 -0.057877 13 6 0 1.123739 -0.776956 1.421297 14 1 0 0.233794 -1.181748 1.916970 15 1 0 1.988378 -1.162927 1.969335 16 6 0 1.114821 0.778249 1.426651 17 1 0 0.219955 1.169399 1.924428 18 1 0 1.974545 1.170365 1.978062 19 6 0 -1.385718 1.144107 -0.157321 20 6 0 -1.373435 -1.157048 -0.163050 21 8 0 -2.076488 -0.011085 0.202143 22 8 0 -1.832459 2.232380 0.067241 23 8 0 -1.808281 -2.251087 0.056770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514833 0.000000 3 C 2.401651 2.593964 0.000000 4 C 1.338903 2.401598 1.514843 0.000000 5 H 1.086577 2.278673 3.438703 2.145684 0.000000 6 H 2.145668 3.438654 2.278665 1.086579 2.556774 7 C 2.466021 1.562602 2.536985 2.853502 3.311628 8 H 2.755489 2.180661 3.308293 3.284290 3.334463 9 C 2.853864 2.536838 1.562621 2.466270 3.860915 10 H 3.285683 3.308822 2.180744 2.756511 4.151125 11 H 3.344725 3.686373 1.092697 2.188393 4.304482 12 H 2.188333 1.092701 3.686378 3.344653 2.512057 13 C 2.868025 2.540317 1.555340 2.478641 3.869339 14 H 3.869022 3.298637 2.186450 3.438146 4.902847 15 H 3.266716 3.279983 2.169729 2.747559 4.119494 16 C 2.478802 1.555285 2.540326 2.868306 3.316245 17 H 3.438223 2.186368 3.298123 3.868973 4.245925 18 H 2.748327 2.169734 3.280614 3.267905 3.318586 19 C 3.845864 2.572072 3.548050 4.227656 4.675559 20 C 4.227424 3.546959 2.572081 3.845954 5.267430 21 O 4.612798 3.518392 3.519223 4.613048 5.582439 22 O 4.565579 3.152878 4.644994 5.181652 5.241454 23 O 5.181224 4.643463 3.152268 4.565526 6.240015 6 7 8 9 10 6 H 0.000000 7 C 3.860458 0.000000 8 H 4.149433 1.094335 0.000000 9 C 3.311966 1.539793 2.207467 0.000000 10 H 3.335618 2.207351 2.386730 1.094347 0.000000 11 H 2.512114 3.484788 4.186238 2.187576 2.474174 12 H 4.304405 2.187519 2.474394 3.484670 4.186856 13 C 3.316041 2.970507 3.981158 2.535103 3.483752 14 H 4.245652 3.373249 4.444275 2.784537 3.759428 15 H 3.317778 3.965851 4.917826 3.483353 4.314894 16 C 3.869705 2.535204 3.483795 2.969780 3.980905 17 H 4.902907 2.784226 3.759476 3.371568 4.442830 18 H 4.120937 3.483442 4.314879 3.965589 4.918294 19 C 5.267564 1.520624 2.127116 2.419864 3.164529 20 C 4.675994 2.419850 3.165415 1.520653 2.127160 21 O 5.582856 2.385283 3.100663 2.385319 3.100028 22 O 6.240212 2.455767 2.787202 3.596485 4.297217 23 O 5.241984 3.596483 4.298452 2.455838 2.787878 11 12 13 14 15 11 H 0.000000 12 H 4.778545 0.000000 13 C 2.196569 3.500925 0.000000 14 H 2.523686 4.196089 1.096152 0.000000 15 H 2.503278 4.172824 1.094038 1.755467 0.000000 16 C 3.500949 2.196505 1.555240 2.204134 2.196764 17 H 4.195524 2.523879 2.204147 2.351199 2.927300 18 H 4.173555 2.502917 2.196797 2.926838 2.333350 19 C 4.382138 2.863556 3.532690 3.512137 4.607559 20 C 2.864098 4.380935 2.981694 2.628740 3.981066 21 O 4.065287 4.064012 3.509181 3.106201 4.579612 22 O 5.531682 3.027464 4.430426 4.398541 5.453885 23 O 3.027532 5.530062 3.554116 2.962078 4.388237 16 17 18 19 20 16 C 0.000000 17 H 1.096159 0.000000 18 H 1.094045 1.755410 0.000000 19 C 2.982535 2.629164 3.981447 0.000000 20 C 3.530430 3.508391 4.605451 2.301195 0.000000 21 O 3.508122 3.103782 4.578273 1.393143 1.393155 22 O 3.556536 2.965042 4.390033 1.197640 3.428113 23 O 4.426960 4.393361 5.450457 3.428081 1.197637 21 22 23 21 O 0.000000 22 O 2.260726 0.000000 23 O 2.260681 4.483544 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2701745 0.9082037 0.6740271 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22042 -19.16120 -19.16119 -10.33623 -10.33621 Alpha occ. eigenvalues -- -10.22814 -10.22794 -10.21952 -10.21949 -10.20132 Alpha occ. eigenvalues -- -10.20082 -10.20064 -10.20048 -1.13828 -1.07384 Alpha occ. eigenvalues -- -1.03464 -0.89387 -0.79623 -0.78108 -0.75893 Alpha occ. eigenvalues -- -0.68875 -0.63767 -0.63502 -0.60875 -0.56760 Alpha occ. eigenvalues -- -0.54152 -0.51264 -0.51234 -0.48319 -0.46831 Alpha occ. eigenvalues -- -0.46012 -0.44004 -0.43849 -0.42633 -0.42163 Alpha occ. eigenvalues -- -0.40773 -0.40627 -0.40229 -0.37933 -0.37764 Alpha occ. eigenvalues -- -0.33381 -0.33008 -0.32991 -0.32217 -0.30395 Alpha occ. eigenvalues -- -0.27703 -0.26436 Alpha virt. eigenvalues -- -0.03122 -0.00778 0.00146 0.06851 0.09687 Alpha virt. eigenvalues -- 0.10854 0.12217 0.12629 0.14253 0.14468 Alpha virt. eigenvalues -- 0.15693 0.16539 0.17172 0.17863 0.18641 Alpha virt. eigenvalues -- 0.18905 0.20840 0.21282 0.22496 0.24737 Alpha virt. eigenvalues -- 0.25017 0.27234 0.33497 0.33970 0.34144 Alpha virt. eigenvalues -- 0.36520 0.39402 0.41762 0.45314 0.47251 Alpha virt. eigenvalues -- 0.49933 0.52015 0.53928 0.55491 0.57742 Alpha virt. eigenvalues -- 0.58075 0.59493 0.59962 0.61207 0.62184 Alpha virt. eigenvalues -- 0.62471 0.62568 0.63933 0.66085 0.67592 Alpha virt. eigenvalues -- 0.70120 0.70152 0.70203 0.74750 0.75658 Alpha virt. eigenvalues -- 0.77319 0.79169 0.80735 0.81534 0.82977 Alpha virt. eigenvalues -- 0.83132 0.83508 0.84029 0.85499 0.85856 Alpha virt. eigenvalues -- 0.85985 0.87638 0.89139 0.90594 0.94613 Alpha virt. eigenvalues -- 0.94767 0.97354 0.98024 1.00637 1.01443 Alpha virt. eigenvalues -- 1.02160 1.06444 1.07396 1.07683 1.11057 Alpha virt. eigenvalues -- 1.12726 1.17591 1.19719 1.22377 1.24062 Alpha virt. eigenvalues -- 1.28503 1.33044 1.36321 1.39525 1.39537 Alpha virt. eigenvalues -- 1.45500 1.48237 1.52854 1.56781 1.60504 Alpha virt. eigenvalues -- 1.60821 1.62800 1.66351 1.67723 1.68159 Alpha virt. eigenvalues -- 1.70410 1.71797 1.72557 1.72885 1.76179 Alpha virt. eigenvalues -- 1.76531 1.77680 1.78898 1.80662 1.84456 Alpha virt. eigenvalues -- 1.85376 1.86637 1.88127 1.89132 1.89896 Alpha virt. eigenvalues -- 1.95032 1.97397 1.98974 1.99808 2.00311 Alpha virt. eigenvalues -- 2.02320 2.04271 2.05555 2.05618 2.11060 Alpha virt. eigenvalues -- 2.14055 2.17047 2.20859 2.22329 2.24458 Alpha virt. eigenvalues -- 2.26585 2.31782 2.33414 2.34508 2.38620 Alpha virt. eigenvalues -- 2.41846 2.44111 2.44571 2.45664 2.49662 Alpha virt. eigenvalues -- 2.53257 2.58708 2.60781 2.61539 2.64837 Alpha virt. eigenvalues -- 2.65954 2.69564 2.71482 2.73193 2.73652 Alpha virt. eigenvalues -- 2.74163 2.80577 2.81111 2.84851 2.88775 Alpha virt. eigenvalues -- 2.95486 2.98684 3.00544 3.13762 3.22293 Alpha virt. eigenvalues -- 4.04386 4.11606 4.12402 4.23883 4.25383 Alpha virt. eigenvalues -- 4.34713 4.41112 4.43011 4.52480 4.59185 Alpha virt. eigenvalues -- 4.64058 4.87480 4.98037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941751 0.382352 -0.045138 0.662991 0.369381 -0.045116 2 C 0.382352 4.932379 -0.002736 -0.045151 -0.045122 0.005426 3 C -0.045138 -0.002736 4.932420 0.382351 0.005425 -0.045124 4 C 0.662991 -0.045151 0.382351 4.941699 -0.045112 0.369380 5 H 0.369381 -0.045122 0.005425 -0.045112 0.579912 -0.006435 6 H -0.045116 0.005426 -0.045124 0.369380 -0.006435 0.579925 7 C -0.038553 0.342029 -0.036370 -0.027312 0.003108 0.000050 8 H -0.003666 -0.024735 0.002387 0.000367 0.000682 -0.000010 9 C -0.027345 -0.036356 0.341948 -0.038529 0.000050 0.003109 10 H 0.000370 0.002392 -0.024699 -0.003662 -0.000009 0.000679 11 H 0.006236 -0.000116 0.371793 -0.032799 -0.000122 -0.005363 12 H -0.032803 0.371807 -0.000116 0.006238 -0.005364 -0.000122 13 C -0.031617 -0.040000 0.373582 -0.036237 -0.000171 0.003505 14 H 0.000993 0.001197 -0.031850 0.004610 0.000018 -0.000169 15 H 0.001938 0.001425 -0.030668 -0.003982 -0.000011 0.000543 16 C -0.036201 0.373503 -0.040009 -0.031628 0.003506 -0.000171 17 H 0.004608 -0.031876 0.001185 0.000993 -0.000169 0.000018 18 H -0.003987 -0.030643 0.001433 0.001934 0.000542 -0.000011 19 C 0.003907 -0.024667 0.000237 0.000898 -0.000113 0.000011 20 C 0.000898 0.000224 -0.024712 0.003905 0.000011 -0.000113 21 O -0.000120 0.000080 0.000098 -0.000120 0.000000 0.000000 22 O 0.000078 0.002028 -0.000013 -0.000008 0.000001 0.000000 23 O -0.000008 -0.000012 0.002049 0.000078 0.000000 0.000001 7 8 9 10 11 12 1 C -0.038553 -0.003666 -0.027345 0.000370 0.006236 -0.032803 2 C 0.342029 -0.024735 -0.036356 0.002392 -0.000116 0.371807 3 C -0.036370 0.002387 0.341948 -0.024699 0.371793 -0.000116 4 C -0.027312 0.000367 -0.038529 -0.003662 -0.032799 0.006238 5 H 0.003108 0.000682 0.000050 -0.000009 -0.000122 -0.005364 6 H 0.000050 -0.000010 0.003109 0.000679 -0.005363 -0.000122 7 C 5.427336 0.357032 0.241964 -0.028835 0.005686 -0.040500 8 H 0.357032 0.539889 -0.028829 -0.006598 -0.000129 -0.003503 9 C 0.241964 -0.028829 5.427427 0.357015 -0.040458 0.005691 10 H -0.028835 -0.006598 0.357015 0.539842 -0.003508 -0.000129 11 H 0.005686 -0.000129 -0.040458 -0.003508 0.582254 -0.000001 12 H -0.040500 -0.003503 0.005691 -0.000129 -0.000001 0.582286 13 C -0.022893 0.000050 -0.039430 0.004896 -0.037236 0.005094 14 H 0.001822 -0.000015 -0.010585 0.000081 -0.001347 -0.000129 15 H 0.000129 0.000012 0.005472 -0.000149 -0.002649 -0.000138 16 C -0.039412 0.004901 -0.022902 0.000051 0.005094 -0.037250 17 H -0.010581 0.000081 0.001828 -0.000015 -0.000129 -0.001342 18 H 0.005470 -0.000149 0.000129 0.000012 -0.000138 -0.002658 19 C 0.281847 -0.028563 -0.040040 0.003708 -0.000079 -0.002346 20 C -0.040035 0.003711 0.281865 -0.028551 -0.002346 -0.000079 21 O -0.091060 0.001895 -0.091077 0.001892 0.000087 0.000087 22 O -0.074967 -0.000869 0.003336 -0.000036 0.000001 0.003692 23 O 0.003333 -0.000036 -0.074976 -0.000873 0.003687 0.000001 13 14 15 16 17 18 1 C -0.031617 0.000993 0.001938 -0.036201 0.004608 -0.003987 2 C -0.040000 0.001197 0.001425 0.373503 -0.031876 -0.030643 3 C 0.373582 -0.031850 -0.030668 -0.040009 0.001185 0.001433 4 C -0.036237 0.004610 -0.003982 -0.031628 0.000993 0.001934 5 H -0.000171 0.000018 -0.000011 0.003506 -0.000169 0.000542 6 H 0.003505 -0.000169 0.000543 -0.000171 0.000018 -0.000011 7 C -0.022893 0.001822 0.000129 -0.039412 -0.010581 0.005470 8 H 0.000050 -0.000015 0.000012 0.004901 0.000081 -0.000149 9 C -0.039430 -0.010585 0.005472 -0.022902 0.001828 0.000129 10 H 0.004896 0.000081 -0.000149 0.000051 -0.000015 0.000012 11 H -0.037236 -0.001347 -0.002649 0.005094 -0.000129 -0.000138 12 H 0.005094 -0.000129 -0.000138 -0.037250 -0.001342 -0.002658 13 C 5.102984 0.364665 0.371856 0.344760 -0.032652 -0.029373 14 H 0.364665 0.565878 -0.032920 -0.032648 -0.007225 0.003830 15 H 0.371856 -0.032920 0.569862 -0.029377 0.003834 -0.010139 16 C 0.344760 -0.032648 -0.029377 5.103029 0.364687 0.371866 17 H -0.032652 -0.007225 0.003834 0.364687 0.565973 -0.032932 18 H -0.029373 0.003830 -0.010139 0.371866 -0.032932 0.569827 19 C 0.001729 -0.000555 -0.000042 -0.006751 0.009891 0.000106 20 C -0.006750 0.009901 0.000107 0.001734 -0.000558 -0.000042 21 O 0.001037 -0.000543 0.000016 0.001051 -0.000535 0.000016 22 O 0.000038 -0.000003 -0.000001 -0.002615 0.001654 -0.000008 23 O -0.002635 0.001679 -0.000007 0.000037 -0.000003 -0.000001 19 20 21 22 23 1 C 0.003907 0.000898 -0.000120 0.000078 -0.000008 2 C -0.024667 0.000224 0.000080 0.002028 -0.000012 3 C 0.000237 -0.024712 0.000098 -0.000013 0.002049 4 C 0.000898 0.003905 -0.000120 -0.000008 0.000078 5 H -0.000113 0.000011 0.000000 0.000001 0.000000 6 H 0.000011 -0.000113 0.000000 0.000000 0.000001 7 C 0.281847 -0.040035 -0.091060 -0.074967 0.003333 8 H -0.028563 0.003711 0.001895 -0.000869 -0.000036 9 C -0.040040 0.281865 -0.091077 0.003336 -0.074976 10 H 0.003708 -0.028551 0.001892 -0.000036 -0.000873 11 H -0.000079 -0.002346 0.000087 0.000001 0.003687 12 H -0.002346 -0.000079 0.000087 0.003692 0.000001 13 C 0.001729 -0.006750 0.001037 0.000038 -0.002635 14 H -0.000555 0.009901 -0.000543 -0.000003 0.001679 15 H -0.000042 0.000107 0.000016 -0.000001 -0.000007 16 C -0.006751 0.001734 0.001051 -0.002615 0.000037 17 H 0.009891 -0.000558 -0.000535 0.001654 -0.000003 18 H 0.000106 -0.000042 0.000016 -0.000008 -0.000001 19 C 4.386043 -0.015210 0.208397 0.598772 -0.000013 20 C -0.015210 4.386038 0.208485 -0.000016 0.598670 21 O 0.208397 0.208485 8.337511 -0.064855 -0.064864 22 O 0.598772 -0.000016 -0.064855 7.969891 -0.000031 23 O -0.000013 0.598670 -0.064864 -0.000031 7.970008 Mulliken charges: 1 1 C -0.110951 2 C -0.133427 3 C -0.133472 4 C -0.110907 5 H 0.139992 6 H 0.139986 7 C -0.219290 8 H 0.186095 9 C -0.219307 10 H 0.186128 11 H 0.151582 12 H 0.151586 13 C -0.295201 14 H 0.163315 15 H 0.154890 16 C -0.295257 17 H 0.163262 18 H 0.154917 19 C 0.622832 20 C 0.622863 21 O -0.447480 22 O -0.436071 23 O -0.436084 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029041 2 C 0.018159 3 C 0.018110 4 C 0.029079 7 C -0.033195 9 C -0.033179 13 C 0.023003 16 C 0.022921 19 C 0.622832 20 C 0.622863 21 O -0.447480 22 O -0.436071 23 O -0.436084 APT charges: 1 1 C -0.604147 2 C -0.650747 3 C -0.650821 4 C -0.604121 5 H 0.690930 6 H 0.690956 7 C -0.484078 8 H 0.514460 9 C -0.484094 10 H 0.514495 11 H 0.514932 12 H 0.514792 13 C -0.892512 14 H 0.349981 15 H 0.591648 16 C -0.892288 17 H 0.349754 18 H 0.591694 19 C -0.386214 20 C -0.385659 21 O -0.137185 22 O 0.424396 23 O 0.423827 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086783 2 C -0.135956 3 C -0.135889 4 C 0.086835 7 C 0.030383 9 C 0.030401 13 C 0.049117 16 C 0.049161 19 C -0.386214 20 C -0.385659 21 O -0.137185 22 O 0.424396 23 O 0.423827 Electronic spatial extent (au): = 1834.3122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5413 Y= 0.0269 Z= -1.4244 Tot= 4.7596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.4906 YY= -82.5529 ZZ= -70.2182 XY= 0.0101 XZ= 2.0601 YZ= -0.0147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7367 YY= -4.7990 ZZ= 7.5357 XY= 0.0101 XZ= 2.0601 YZ= -0.0147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.8219 YYY= 0.3408 ZZZ= -1.9820 XYY= 19.7954 XXY= -0.2342 XXZ= -8.2614 XZZ= -13.4157 YZZ= -0.0871 YYZ= -4.2567 XYZ= 0.0625 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1200.3443 YYYY= -841.2571 ZZZZ= -366.1021 XXXY= -0.4926 XXXZ= -2.4608 YYYX= -1.0523 YYYZ= -0.6607 ZZZX= 9.2248 ZZZY= -0.3629 XXYY= -357.7018 XXZZ= -249.4121 YYZZ= -182.8165 XXYZ= -0.2624 YYXZ= 0.9803 ZZXY= -0.3367 N-N= 8.325553681281D+02 E-N=-3.092383410091D+03 KE= 6.072040558627D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 138.769 -0.252 191.002 -10.795 0.149 116.164 This type of calculation cannot be archived. THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 11 hours 47 minutes 48.3 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 08:06:29 2014.