Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/65847/Gau-8800.inp -scrdir=/home/rzepa/run/65847/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8801. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 16-Nov-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2942092.cx1b/rwf ---------------------------------------------------------------------- # irc(maxpoints=250,maxcycle=40,calcfc,recalc=4,maxcycle=40,tight,step size=5) rwb97xd/6-311g(d,p) integral=grid=ultrafine ---------------------------------------------------------------------- 1/6=40,7=10,10=4,14=-1,18=10,26=3,38=1,39=5,42=250,44=3,71=4/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,116=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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/6=40,7=10,10=4,14=-1,18=10,39=5,42=250,44=3,71=4/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,116=1/1,2,3; 4/5=5,16=3/1; 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=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/6=40,7=10,14=-1,18=10,39=5,42=250,44=3,71=4/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.24982 -0.08928 -0.01542 O(Iso=15) -0.77288 -1.23288 -0.01162 C 0.89533 1.12431 -0.00062 C 1.25636 -0.85004 0.00128 O(Iso=15) 1.88363 -1.79084 0.00608 C -2.74693 0.06833 0.01065 H -3.06782 0.98364 -0.48921 H -3.21299 -0.80126 -0.45136 H -3.07122 0.11743 1.05474 O 1.90764 1.70581 0.00777 C -0.46345 1.10786 -0.01433 H -0.94402 2.07633 -0.02134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 250 Step size = 0.050 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 40 Initial Hessian = CalcFC Hessian evaluation = Every 4 predictor 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 -1.249824 -0.089275 -0.015419 2 8 0 -0.772880 -1.232881 -0.011615 3 6 0 0.895335 1.124308 -0.000624 4 6 0 1.256365 -0.850041 0.001275 5 8 0 1.883628 -1.790837 0.006083 6 6 0 -2.746928 0.068335 0.010655 7 1 0 -3.067820 0.983641 -0.489212 8 1 0 -3.212986 -0.801257 -0.451364 9 1 0 -3.071216 0.117428 1.054736 10 8 0 1.907636 1.705813 0.007765 11 6 0 -0.463453 1.107857 -0.014334 12 1 0 -0.944017 2.076332 -0.021344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.239082 0.000000 3 C 2.464693 2.887802 0.000000 4 C 2.619165 2.065083 2.007087 0.000000 5 O 3.565711 2.714528 3.078123 1.130743 0.000000 6 C 1.505602 2.364429 3.792266 4.107292 4.989848 7 H 2.163502 3.226115 3.995635 4.722451 5.697358 8 H 2.133300 2.516703 4.559525 4.492477 5.211909 9 H 2.122599 2.871026 4.226242 4.557821 5.412174 10 O 3.632140 3.977621 1.167464 2.637534 3.496733 11 C 1.432308 2.361103 1.358957 2.606028 3.729830 12 H 2.187101 3.313650 2.071230 3.661400 4.790755 6 7 8 9 10 6 C 0.000000 7 H 1.091157 0.000000 8 H 1.089432 1.791192 0.000000 9 H 1.094385 1.770342 1.769864 0.000000 10 O 4.934198 5.052097 5.719875 5.329924 0.000000 11 C 2.509080 2.650220 3.375743 2.987355 2.445426 12 H 2.698808 2.433807 3.689669 3.085487 2.875771 11 12 11 C 0.000000 12 H 1.081173 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0906040 1.7299201 1.1168474 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3570276562 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 329.3527541454 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.515852728 A.U. after 18 cycles Convg = 0.4397D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.70D-01 1.19D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 9.19D-02 1.14D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 4.83D-03 1.62D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 6.19D-05 1.83D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 5.36D-07 1.34D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 19 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 3.12D-09 8.04D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.97D-11 6.54D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 187 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34806 -19.29237 -19.25216 -10.43530 -10.42866 Alpha occ. eigenvalues -- -10.39624 -10.29919 -10.29853 -1.27038 -1.21741 Alpha occ. eigenvalues -- -1.16268 -0.90961 -0.85451 -0.71005 -0.68253 Alpha occ. eigenvalues -- -0.63613 -0.61318 -0.58916 -0.57470 -0.56426 Alpha occ. eigenvalues -- -0.55074 -0.53510 -0.53413 -0.50496 -0.48928 Alpha occ. eigenvalues -- -0.46306 -0.45162 -0.34458 -0.33242 Alpha virt. eigenvalues -- 0.00041 0.04703 0.06086 0.08645 0.12762 Alpha virt. eigenvalues -- 0.15061 0.16980 0.19186 0.20625 0.24992 Alpha virt. eigenvalues -- 0.30096 0.30608 0.32563 0.37257 0.40149 Alpha virt. eigenvalues -- 0.41695 0.43770 0.44762 0.50080 0.52010 Alpha virt. eigenvalues -- 0.52179 0.54720 0.55809 0.59494 0.61649 Alpha virt. eigenvalues -- 0.62529 0.63964 0.64925 0.66806 0.69006 Alpha virt. eigenvalues -- 0.70118 0.72385 0.73318 0.75812 0.78875 Alpha virt. eigenvalues -- 0.81284 0.84055 0.87161 0.90272 0.92583 Alpha virt. eigenvalues -- 0.94367 0.95762 0.97719 1.00614 1.02514 Alpha virt. eigenvalues -- 1.05411 1.08262 1.11645 1.19344 1.20562 Alpha virt. eigenvalues -- 1.24173 1.30141 1.34180 1.35381 1.39437 Alpha virt. eigenvalues -- 1.43661 1.46968 1.50194 1.51779 1.53929 Alpha virt. eigenvalues -- 1.55572 1.56705 1.57029 1.59589 1.64531 Alpha virt. eigenvalues -- 1.68123 1.69091 1.70112 1.74842 1.76563 Alpha virt. eigenvalues -- 1.81948 1.87723 1.91633 1.93711 2.02661 Alpha virt. eigenvalues -- 2.05353 2.08251 2.11908 2.19893 2.24503 Alpha virt. eigenvalues -- 2.31265 2.34982 2.40227 2.45220 2.53124 Alpha virt. eigenvalues -- 2.56738 2.57457 2.59686 2.61613 2.66663 Alpha virt. eigenvalues -- 2.67604 2.68398 2.78982 2.81062 2.86585 Alpha virt. eigenvalues -- 2.86688 2.87746 2.90530 2.91474 2.94390 Alpha virt. eigenvalues -- 2.95242 3.01552 3.02720 3.10884 3.17723 Alpha virt. eigenvalues -- 3.24742 3.26234 3.34730 3.37910 3.40941 Alpha virt. eigenvalues -- 3.45879 3.47995 3.52093 3.59297 3.64598 Alpha virt. eigenvalues -- 3.69611 3.74641 3.86383 3.92178 3.98669 Alpha virt. eigenvalues -- 4.15996 4.35608 4.91243 4.99607 5.00162 Alpha virt. eigenvalues -- 5.01640 5.12507 5.23371 5.57772 5.67785 Alpha virt. eigenvalues -- 5.76274 23.79083 23.92158 23.99355 24.06818 Alpha virt. eigenvalues -- 24.42288 50.03590 50.08862 50.10675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.694283 0.540608 -0.036190 -0.050069 -0.000674 0.356877 2 O 0.540608 7.984799 -0.023182 0.026216 -0.018335 -0.065642 3 C -0.036190 -0.023182 4.556076 0.048798 -0.006735 0.001700 4 C -0.050069 0.026216 0.048798 5.253815 0.657366 -0.000380 5 O -0.000674 -0.018335 -0.006735 0.657366 7.484635 -0.000086 6 C 0.356877 -0.065642 0.001700 -0.000380 -0.000086 4.954266 7 H -0.040240 0.002718 0.001134 -0.000048 0.000003 0.399401 8 H -0.031617 0.006440 -0.000202 -0.000037 0.000006 0.396454 9 H -0.024427 0.000273 -0.000329 -0.000057 0.000004 0.391283 10 O 0.003084 0.000429 0.703765 -0.057740 0.000865 -0.000056 11 C 0.347508 -0.073009 0.455387 -0.085425 0.003060 -0.101239 12 H -0.023396 0.002062 -0.031656 0.007119 -0.000059 -0.005635 7 8 9 10 11 12 1 C -0.040240 -0.031617 -0.024427 0.003084 0.347508 -0.023396 2 O 0.002718 0.006440 0.000273 0.000429 -0.073009 0.002062 3 C 0.001134 -0.000202 -0.000329 0.703765 0.455387 -0.031656 4 C -0.000048 -0.000037 -0.000057 -0.057740 -0.085425 0.007119 5 O 0.000003 0.000006 0.000004 0.000865 0.003060 -0.000059 6 C 0.399401 0.396454 0.391283 -0.000056 -0.101239 -0.005635 7 H 0.536493 -0.020680 -0.019124 -0.000003 0.006428 0.000490 8 H -0.020680 0.501098 -0.013138 0.000001 0.008363 0.000131 9 H -0.019124 -0.013138 0.508576 0.000005 -0.000691 0.000343 10 O -0.000003 0.000001 0.000005 7.662553 -0.072588 0.000405 11 C 0.006428 0.008363 -0.000691 -0.072588 5.429988 0.404173 12 H 0.000490 0.000131 0.000343 0.000405 0.404173 0.493000 Mulliken atomic charges: 1 1 C 0.264252 2 O -0.383376 3 C 0.331436 4 C 0.200443 5 O -0.120050 6 C -0.326943 7 H 0.133427 8 H 0.153179 9 H 0.157283 10 O -0.240720 11 C -0.321955 12 H 0.153023 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264252 2 O -0.383376 3 C 0.331436 4 C 0.200443 5 O -0.120050 6 C 0.116946 10 O -0.240720 11 C -0.168932 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.075617 2 O -0.246983 3 C -0.549786 4 C -0.725218 5 O 0.849440 6 C -1.203756 7 H 0.423897 8 H 0.483418 9 H 0.438299 10 O 0.577283 11 C -0.635034 12 H 0.512822 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.075617 2 O -0.246983 3 C -0.549786 4 C -0.725218 5 O 0.849440 6 C 0.141859 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O 0.577283 11 C -0.122212 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 996.0221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3272 Y= 1.0268 Z= 0.0793 Tot= 2.5449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0174 YY= -49.2977 ZZ= -44.1664 XY= -4.4676 XZ= -0.2310 YZ= -0.0323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4764 YY= -3.8039 ZZ= 1.3274 XY= -4.4676 XZ= -0.2310 YZ= -0.0323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.6711 YYY= 0.2932 ZZZ= 1.0310 XYY= -5.5145 XXY= -6.1034 XXZ= 0.4402 XZZ= 4.0104 YZZ= -4.1489 YYZ= -0.7153 XYZ= -0.0847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -760.2570 YYYY= -413.0992 ZZZZ= -47.5758 XXXY= -8.6464 XXXZ= -1.1553 YYYX= -13.2879 YYYZ= -0.3743 ZZZX= -2.8330 ZZZY= 0.2395 XXYY= -213.7038 XXZZ= -130.4749 YYZZ= -76.0660 XXYZ= 0.4886 YYXZ= 2.2338 ZZXY= 0.4759 N-N= 3.293527541454D+02 E-N=-1.639805212064D+03 KE= 4.172515514432D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.641 9.441 85.877 0.052 0.106 40.765 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000419 0.000000062 0.000001615 2 8 -0.000000237 0.000000188 -0.000001188 3 6 -0.000000289 0.000000190 -0.000000604 4 6 0.000000669 0.000000114 0.000000017 5 8 -0.000000157 0.000000475 0.000000103 6 6 0.000000360 -0.000001381 0.000002272 7 1 0.000000312 -0.000000106 -0.000001948 8 1 -0.000000041 -0.000000045 0.000000106 9 1 -0.000000039 0.000000383 -0.000000694 10 8 -0.000000200 0.000000196 0.000000453 11 6 0.000000287 -0.000000020 -0.000000425 12 1 -0.000000244 -0.000000056 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002272 RMS 0.000000706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.0500 bohr. Integration on MW PES will use step size of 0.1712 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330591 -0.092789 -0.014585 2 8 0 -0.848558 -1.236930 -0.010631 3 6 0 0.816046 1.103696 0.000132 4 6 0 1.162397 -0.849097 0.002046 5 8 0 1.796553 -1.786426 0.006837 6 6 0 -2.827833 0.059651 0.011440 7 1 0 -3.150034 0.975145 -0.487157 8 1 0 -3.292227 -0.810036 -0.452151 9 1 0 -3.152652 0.106538 1.055443 10 8 0 1.824666 1.695051 0.008534 11 6 0 -0.545424 1.101593 -0.013669 12 1 0 -1.022447 2.071531 -0.020836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.241544 0.000000 3 C 2.457610 2.872204 0.000000 4 C 2.605239 2.048051 1.983271 0.000000 5 O 3.556388 2.701641 3.051925 1.131708 0.000000 6 C 1.505207 2.366250 3.790516 4.092413 4.979254 7 H 2.161985 3.227560 3.997970 4.707890 5.686741 8 H 2.133992 2.519662 4.554650 4.477889 5.201893 9 H 2.122403 2.872328 4.225940 4.543405 5.401622 10 O 3.626645 3.967746 1.169224 2.628941 3.481591 11 C 1.429349 2.358091 1.361541 2.592699 3.718324 12 H 2.186155 3.313044 2.077788 3.647483 4.778217 6 7 8 9 10 6 C 0.000000 7 H 1.091120 0.000000 8 H 1.089465 1.791177 0.000000 9 H 1.094370 1.770339 1.769867 0.000000 10 O 4.931561 5.050902 5.715793 5.328516 0.000000 11 C 2.509117 2.650316 3.375133 2.988440 2.443360 12 H 2.703354 2.438471 3.693421 3.091495 2.872047 11 12 11 C 0.000000 12 H 1.080917 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1184444 1.7352189 1.1226826 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9648771668 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 329.9606096191 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.515909569 A.U. after 15 cycles Convg = 0.3053D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117276 0.000319184 0.000004296 2 8 0.000872460 0.000163428 0.000021466 3 6 0.000252055 -0.001274043 -0.000003492 4 6 -0.001027766 0.000582634 -0.000001876 5 8 -0.000458616 0.001122039 -0.000003339 6 6 0.000136511 -0.000245637 0.000004711 7 1 0.000003496 -0.000021831 0.000007478 8 1 0.000026220 -0.000016514 -0.000011034 9 1 0.000008068 -0.000036571 -0.000002910 10 8 -0.000041578 -0.000575098 -0.000001699 11 6 0.000084333 -0.000018685 -0.000011689 12 1 0.000027541 0.000001094 -0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274043 RMS 0.000404100 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.330599 -0.092715 -0.014578 2 8 0 -0.848395 -1.236874 -0.010634 3 6 0 0.815985 1.103744 0.000130 4 6 0 1.162332 -0.849204 0.002043 5 8 0 1.796595 -1.786485 0.006838 6 6 0 -2.827860 0.059616 0.011445 7 1 0 -3.150075 0.975064 -0.487225 8 1 0 -3.292206 -0.810096 -0.452129 9 1 0 -3.152705 0.106548 1.055432 10 8 0 1.824633 1.695034 0.008536 11 6 0 -0.545461 1.101645 -0.013672 12 1 0 -1.022534 2.071549 -0.020828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.241626 0.000000 3 C 2.457551 2.872067 0.000000 4 C 2.605237 2.047797 1.983423 0.000000 5 O 3.556495 2.701546 3.052059 1.131728 0.000000 6 C 1.505215 2.366359 3.790507 4.092393 4.979327 7 H 2.161953 3.227621 3.997963 4.707886 5.686809 8 H 2.134007 2.519775 4.554619 4.477802 5.201911 9 H 2.122427 2.872477 4.225940 4.543417 5.401731 10 O 3.626578 3.967560 1.169215 2.629036 3.481633 11 C 1.429314 2.358060 1.361518 2.592801 3.718460 12 H 2.186088 3.313018 2.077797 3.647596 4.778356 6 7 8 9 10 6 C 0.000000 7 H 1.091118 0.000000 8 H 1.089457 1.791154 0.000000 9 H 1.094365 1.770344 1.769869 0.000000 10 O 4.931561 5.050926 5.715761 5.328525 0.000000 11 C 2.509143 2.650337 3.375145 2.988465 2.443348 12 H 2.703353 2.438491 3.693414 3.091471 2.872104 11 12 11 C 0.000000 12 H 1.080909 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1183363 1.7352449 1.1226796 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9639737876 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 329.9597062774 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.515909600 A.U. after 9 cycles Convg = 0.8993D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168536 0.000231246 0.000004716 2 8 0.000807956 0.000225742 0.000021944 3 6 0.000289797 -0.001289107 -0.000002936 4 6 -0.001012112 0.000595430 -0.000001890 5 8 -0.000483330 0.001135441 -0.000003521 6 6 0.000153083 -0.000247970 0.000000138 7 1 0.000002585 -0.000019807 0.000008820 8 1 0.000025869 -0.000021813 -0.000011440 9 1 0.000008614 -0.000036811 -0.000000639 10 8 -0.000044017 -0.000566577 -0.000001931 11 6 0.000052893 -0.000015150 -0.000011156 12 1 0.000030124 0.000009377 -0.000002105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289107 RMS 0.000403075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000006 Magnitude of corrector gradient = 0.0024169204 Magnitude of analytic gradient = 0.0024184477 Magnitude of difference = 0.0000046165 Angle between gradients (degrees)= 0.1032 Pt 1 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 0.17115 # 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 -1.328684 -0.090146 -0.014523 2 8 0 -0.841146 -1.234838 -0.010434 3 6 0 0.819272 1.089199 0.000095 4 6 0 1.150936 -0.842443 0.002023 5 8 0 1.792181 -1.776230 0.006806 6 6 0 -2.826114 0.056806 0.011447 7 1 0 -3.149709 0.972379 -0.486023 8 1 0 -3.288691 -0.813053 -0.453688 9 1 0 -3.151522 0.101550 1.055338 10 8 0 1.824266 1.690259 0.008520 11 6 0 -0.544838 1.101461 -0.013800 12 1 0 -1.018433 2.072786 -0.021107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.244198 0.000000 3 C 2.450467 2.856265 0.000000 4 C 2.591282 2.030399 1.959910 0.000000 5 O 3.547272 2.688460 3.026100 1.132774 0.000000 6 C 1.504847 2.368316 3.788773 4.077458 4.968772 7 H 2.160417 3.229156 4.000346 4.693326 5.676267 8 H 2.134733 2.522866 4.549708 4.463051 5.191823 9 H 2.122284 2.873959 4.225659 4.528989 5.391260 10 O 3.620977 3.957395 1.171050 2.620686 3.466638 11 C 1.426304 2.355016 1.364236 2.579663 3.707181 12 H 2.185080 3.312389 2.084480 3.633904 4.766053 6 7 8 9 10 6 C 0.000000 7 H 1.091083 0.000000 8 H 1.089488 1.791125 0.000000 9 H 1.094350 1.770350 1.769879 0.000000 10 O 4.928916 5.049787 5.711615 5.327128 0.000000 11 C 2.509215 2.650473 3.374551 2.989595 2.441278 12 H 2.707941 2.443231 3.697197 3.097511 2.868475 11 12 11 C 0.000000 12 H 1.080657 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1462391 1.7406199 1.1285377 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5745245214 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 330.5702631028 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.516086245 A.U. after 15 cycles Convg = 0.3174D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257211 0.000669190 0.000005115 2 8 0.001933793 0.000382656 0.000048721 3 6 0.000477494 -0.002647066 -0.000005830 4 6 -0.002169355 0.001157148 -0.000004805 5 8 -0.000990176 0.002299206 -0.000007248 6 6 0.000330178 -0.000497969 0.000002349 7 1 0.000009195 -0.000044754 0.000020537 8 1 0.000047766 -0.000042724 -0.000024089 9 1 0.000018033 -0.000075930 -0.000003950 10 8 -0.000108404 -0.001195155 -0.000004670 11 6 0.000144360 -0.000022184 -0.000021600 12 1 0.000049907 0.000017582 -0.000004530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647066 RMS 0.000846306 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.328691 -0.090045 -0.014528 2 8 0 -0.840889 -1.234782 -0.010431 3 6 0 0.819165 1.089271 0.000096 4 6 0 1.150839 -0.842602 0.002021 5 8 0 1.792200 -1.776340 0.006806 6 6 0 -2.826103 0.056819 0.011448 7 1 0 -3.149681 0.972392 -0.486013 8 1 0 -3.288724 -0.813017 -0.453689 9 1 0 -3.151516 0.101564 1.055335 10 8 0 1.824209 1.690236 0.008519 11 6 0 -0.544895 1.101524 -0.013799 12 1 0 -1.018573 2.072812 -0.021111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.244344 0.000000 3 C 2.450364 2.856066 0.000000 4 C 2.591270 2.030009 1.960139 0.000000 5 O 3.547395 2.688260 3.026313 1.132800 0.000000 6 C 1.504821 2.368499 3.788676 4.077390 4.968825 7 H 2.160341 3.229291 4.000213 4.693277 5.676318 8 H 2.134779 2.523145 4.549656 4.462988 5.191901 9 H 2.122266 2.874140 4.225566 4.528926 5.391314 10 O 3.620871 3.957125 1.171043 2.620827 3.466724 11 C 1.426245 2.354984 1.364186 2.579804 3.707363 12 H 2.184987 3.312381 2.084486 3.634077 4.766256 6 7 8 9 10 6 C 0.000000 7 H 1.091075 0.000000 8 H 1.089489 1.791107 0.000000 9 H 1.094347 1.770339 1.769869 0.000000 10 O 4.928839 5.049697 5.711567 5.327058 0.000000 11 C 2.509175 2.650391 3.374547 2.989556 2.441256 12 H 2.707850 2.443088 3.697123 3.097419 2.868563 11 12 11 C 0.000000 12 H 1.080659 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1460316 1.7407073 1.1285477 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5742783311 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 330.5700169363 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.516086412 A.U. after 10 cycles Convg = 0.2486D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357332 0.000520467 0.000007928 2 8 0.001827548 0.000499688 0.000047519 3 6 0.000565960 -0.002665923 -0.000005722 4 6 -0.002161767 0.001182933 -0.000004678 5 8 -0.001016601 0.002310623 -0.000007450 6 6 0.000330853 -0.000513974 0.000001268 7 1 0.000007188 -0.000040841 0.000018763 8 1 0.000053174 -0.000044363 -0.000024082 9 1 0.000018807 -0.000076415 -0.000001513 10 8 -0.000125770 -0.001187290 -0.000004413 11 6 0.000085191 -0.000005493 -0.000023216 12 1 0.000058085 0.000020588 -0.000004404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665923 RMS 0.000844714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000227 Magnitude of corrector gradient = 0.0050629407 Magnitude of analytic gradient = 0.0050682855 Magnitude of difference = 0.0000512215 Angle between gradients (degrees)= 0.5762 Pt 2 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17112 NET REACTION COORDINATE UP TO THIS POINT = 0.34227 # OF POINTS ALONG THE PATH = 2 # 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 -1.326701 -0.087303 -0.014481 2 8 0 -0.833074 -1.232573 -0.010227 3 6 0 0.822249 1.074890 0.000064 4 6 0 1.139222 -0.836191 0.001996 5 8 0 1.787718 -1.766396 0.006773 6 6 0 -2.824275 0.053990 0.011454 7 1 0 -3.149210 0.969686 -0.484809 8 1 0 -3.285190 -0.815965 -0.455237 9 1 0 -3.150254 0.096575 1.055240 10 8 0 1.823697 1.685471 0.008502 11 6 0 -0.544425 1.101520 -0.013926 12 1 0 -1.014763 2.074163 -0.021394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.247128 0.000000 3 C 2.443132 2.839821 0.000000 4 C 2.577185 2.011770 1.937190 0.000000 5 O 3.538278 2.674660 3.000847 1.133954 0.000000 6 C 1.504448 2.370780 3.786754 4.062243 4.958257 7 H 2.158697 3.231046 4.002331 4.678549 5.665780 8 H 2.135624 2.526751 4.544632 4.448021 5.181811 9 H 2.122136 2.875966 4.225078 4.514309 5.380847 10 O 3.615006 3.946361 1.172936 2.612916 3.452055 11 C 1.423116 2.351876 1.367005 2.567030 3.696520 12 H 2.183870 3.311742 2.091320 3.620823 4.754428 6 7 8 9 10 6 C 0.000000 7 H 1.091035 0.000000 8 H 1.089525 1.791065 0.000000 9 H 1.094332 1.770331 1.769880 0.000000 10 O 4.925991 5.048317 5.707272 5.325453 0.000000 11 C 2.509120 2.650286 3.373914 2.990548 2.439160 12 H 2.712289 2.447547 3.700796 3.103275 2.865106 11 12 11 C 0.000000 12 H 1.080420 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1736521 1.7463525 1.1344671 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1906366314 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 331.1863813698 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.516393841 A.U. after 14 cycles Convg = 0.7817D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000452819 0.001002990 0.000009076 2 8 0.003142459 0.000713179 0.000076302 3 6 0.000770702 -0.004080608 -0.000009455 4 6 -0.003474823 0.001746005 -0.000008520 5 8 -0.001576301 0.003507871 -0.000011435 6 6 0.000523178 -0.000800347 0.000006883 7 1 0.000012651 -0.000068870 0.000029131 8 1 0.000081211 -0.000065292 -0.000037240 9 1 0.000028980 -0.000119459 -0.000005349 10 8 -0.000218273 -0.001865718 -0.000006716 11 6 0.000175745 0.000002252 -0.000035764 12 1 0.000081652 0.000027996 -0.000006911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080608 RMS 0.001325757 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.326722 -0.087210 -0.014484 2 8 0 -0.832821 -1.232526 -0.010225 3 6 0 0.822155 1.074989 0.000065 4 6 0 1.139102 -0.836357 0.001994 5 8 0 1.787744 -1.766502 0.006773 6 6 0 -2.824278 0.054006 0.011458 7 1 0 -3.149194 0.969695 -0.484816 8 1 0 -3.285224 -0.815924 -0.455239 9 1 0 -3.150268 0.096601 1.055234 10 8 0 1.823655 1.685454 0.008502 11 6 0 -0.544465 1.101566 -0.013926 12 1 0 -1.014879 2.074171 -0.021395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.247280 0.000000 3 C 2.443070 2.839662 0.000000 4 C 2.577166 2.011363 1.937448 0.000000 5 O 3.538413 2.674468 3.001079 1.133987 0.000000 6 C 1.504423 2.370978 3.786689 4.062169 4.958327 7 H 2.158626 3.231192 4.002226 4.678493 5.665844 8 H 2.135654 2.527029 4.544603 4.447937 5.181897 9 H 2.122123 2.876168 4.225018 4.514247 5.380928 10 O 3.614933 3.946115 1.172920 2.613079 3.452143 11 C 1.423065 2.351840 1.366951 2.567138 3.696680 12 H 2.183772 3.311724 2.091296 3.620961 4.754604 6 7 8 9 10 6 C 0.000000 7 H 1.091030 0.000000 8 H 1.089521 1.791038 0.000000 9 H 1.094328 1.770325 1.769871 0.000000 10 O 4.925943 5.048257 5.707241 5.325413 0.000000 11 C 2.509098 2.650234 3.373912 2.990530 2.439144 12 H 2.712207 2.447432 3.700721 3.103192 2.865183 11 12 11 C 0.000000 12 H 1.080419 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.1734288 1.7464250 1.1344691 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1896470470 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 331.1853918072 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.516394073 A.U. after 10 cycles Convg = 0.3095D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568210 0.000856909 0.000012188 2 8 0.003032665 0.000830026 0.000075269 3 6 0.000847154 -0.004117324 -0.000009185 4 6 -0.003455254 0.001761057 -0.000008409 5 8 -0.001613458 0.003528338 -0.000011687 6 6 0.000527740 -0.000813757 0.000004039 7 1 0.000011795 -0.000065302 0.000028686 8 1 0.000084277 -0.000070006 -0.000037710 9 1 0.000029653 -0.000120044 -0.000002496 10 8 -0.000226868 -0.001849405 -0.000006520 11 6 0.000107613 0.000025751 -0.000037260 12 1 0.000086474 0.000033756 -0.000006915 ------------------------------------------------------------------- Cartesian Forces: Max 0.004117324 RMS 0.001324770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000239 Magnitude of corrector gradient = 0.0079434653 Magnitude of analytic gradient = 0.0079486216 Magnitude of difference = 0.0000600405 Angle between gradients (degrees)= 0.4313 Pt 3 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17111 NET REACTION COORDINATE UP TO THIS POINT = 0.51338 # OF POINTS ALONG THE PATH = 3 # 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 -1.324690 -0.084318 -0.014438 2 8 0 -0.824502 -1.230175 -0.010018 3 6 0 0.825078 1.060820 0.000033 4 6 0 1.127235 -0.830299 0.001965 5 8 0 1.783223 -1.756834 0.006741 6 6 0 -2.822415 0.051160 0.011470 7 1 0 -3.148671 0.966955 -0.483637 8 1 0 -3.281685 -0.818868 -0.456780 9 1 0 -3.148993 0.091629 1.055132 10 8 0 1.823053 1.680711 0.008485 11 6 0 -0.544109 1.101704 -0.014056 12 1 0 -1.011312 2.075598 -0.021679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.250278 0.000000 3 C 2.435786 2.823096 0.000000 4 C 2.562947 1.992316 1.915106 0.000000 5 O 3.529430 2.660428 2.976114 1.135257 0.000000 6 C 1.504063 2.373592 3.784673 4.046826 4.947804 7 H 2.156903 3.233181 4.004177 4.663616 5.655358 8 H 2.136599 2.531110 4.539538 4.432737 5.171839 9 H 2.122032 2.878362 4.224429 4.499471 5.370539 10 O 3.608898 3.934863 1.174858 2.605644 3.437776 11 C 1.419843 2.348679 1.369870 2.554659 3.686210 12 H 2.182544 3.311068 2.098232 3.608072 4.743181 6 7 8 9 10 6 C 0.000000 7 H 1.090988 0.000000 8 H 1.089557 1.790972 0.000000 9 H 1.094313 1.770312 1.769884 0.000000 10 O 4.922989 5.046749 5.702869 5.323711 0.000000 11 C 2.508978 2.649982 3.373265 2.991460 2.437051 12 H 2.716531 2.451693 3.704300 3.108912 2.861901 11 12 11 C 0.000000 12 H 1.080189 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2007518 1.7522748 1.1404226 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8093017421 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 331.8050526291 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.516841264 A.U. after 14 cycles Convg = 0.8980D-08 -V/T = 2.0032 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.65D-01 1.29D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 8.61D-02 1.13D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 3.99D-03 1.78D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 5.50D-05 1.45D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 4.30D-07 1.21D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 20 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 2.51D-09 6.88D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.61D-11 5.62D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 188 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000703163 0.001392011 0.000013275 2 8 0.004482439 0.001100771 0.000106140 3 6 0.001023620 -0.005579704 -0.000013275 4 6 -0.004832921 0.002290905 -0.000012324 5 8 -0.002250051 0.004758046 -0.000016124 6 6 0.000763445 -0.001125830 0.000010942 7 1 0.000019208 -0.000095835 0.000039521 8 1 0.000113865 -0.000095765 -0.000052404 9 1 0.000041197 -0.000166551 -0.000006559 10 8 -0.000351636 -0.002579079 -0.000008932 11 6 0.000179791 0.000051129 -0.000050727 12 1 0.000107880 0.000049902 -0.000009532 ------------------------------------------------------------------- Cartesian Forces: Max 0.005579704 RMS 0.001833175 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.324703 -0.084227 -0.014441 2 8 0 -0.824296 -1.230143 -0.010017 3 6 0 0.824992 1.060909 0.000033 4 6 0 1.127151 -0.830437 0.001964 5 8 0 1.783228 -1.756929 0.006741 6 6 0 -2.822401 0.051174 0.011473 7 1 0 -3.148649 0.966961 -0.483644 8 1 0 -3.281708 -0.818836 -0.456778 9 1 0 -3.148998 0.091654 1.055125 10 8 0 1.823016 1.680697 0.008485 11 6 0 -0.544144 1.101740 -0.014056 12 1 0 -1.011412 2.075613 -0.021678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.250419 0.000000 3 C 2.435720 2.822971 0.000000 4 C 2.562945 1.991998 1.915331 0.000000 5 O 3.529534 2.660257 2.976319 1.135275 0.000000 6 C 1.504030 2.373743 3.784597 4.046763 4.947836 7 H 2.156833 3.233296 4.004072 4.663574 5.655393 8 H 2.136629 2.531332 4.539505 4.432676 5.171890 9 H 2.122018 2.878526 4.224366 4.499428 5.370589 10 O 3.608824 3.934665 1.174845 2.605775 3.437857 11 C 1.419785 2.348655 1.369817 2.554759 3.686338 12 H 2.182456 3.311068 2.098207 3.608204 4.743332 6 7 8 9 10 6 C 0.000000 7 H 1.090984 0.000000 8 H 1.089559 1.790949 0.000000 9 H 1.094310 1.770303 1.769874 0.000000 10 O 4.922931 5.046688 5.702836 5.323667 0.000000 11 C 2.508944 2.649929 3.373259 2.991436 2.437036 12 H 2.716457 2.451592 3.704240 3.108838 2.861966 11 12 11 C 0.000000 12 H 1.080197 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2005479 1.7523475 1.1404275 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8087830465 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 331.8045339482 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.516841481 A.U. after 10 cycles Convg = 0.3244D-08 -V/T = 2.0032 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000789680 0.001247405 0.000015876 2 8 0.004377445 0.001206522 0.000105087 3 6 0.001116922 -0.005597731 -0.000012839 4 6 -0.004839572 0.002322764 -0.000012562 5 8 -0.002246247 0.004747716 -0.000015994 6 6 0.000739215 -0.001139668 0.000007614 7 1 0.000016515 -0.000093153 0.000039010 8 1 0.000121401 -0.000095338 -0.000051436 9 1 0.000041972 -0.000167009 -0.000003794 10 8 -0.000357030 -0.002562498 -0.000008611 11 6 0.000123147 0.000086687 -0.000052711 12 1 0.000116553 0.000044303 -0.000009641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005597731 RMS 0.001829097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000128 Magnitude of corrector gradient = 0.0109905619 Magnitude of analytic gradient = 0.0109745815 Magnitude of difference = 0.0000525790 Angle between gradients (degrees)= 0.2613 Pt 4 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.324702 -0.084171 -0.014442 2 8 0 -0.824144 -1.230089 -0.010016 3 6 0 0.824937 1.060990 0.000033 4 6 0 1.127073 -0.830557 0.001963 5 8 0 1.783245 -1.757007 0.006741 6 6 0 -2.822411 0.051169 0.011476 7 1 0 -3.148671 0.966949 -0.483648 8 1 0 -3.281696 -0.818837 -0.456787 9 1 0 -3.149016 0.091644 1.055124 10 8 0 1.822995 1.680677 0.008486 11 6 0 -0.544179 1.101784 -0.014058 12 1 0 -1.011474 2.075635 -0.021681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.250482 0.000000 3 C 2.435684 2.822873 0.000000 4 C 2.562921 1.991737 1.915526 0.000000 5 O 3.529612 2.660150 2.976493 1.135295 0.000000 6 C 1.504035 2.373849 3.784576 4.046722 4.947887 7 H 2.156819 3.233377 4.004041 4.663564 5.655458 8 H 2.136640 2.531461 4.539479 4.432588 5.171910 9 H 2.122029 2.878634 4.224353 4.499394 5.370644 10 O 3.608770 3.934495 1.174821 2.605887 3.437914 11 C 1.419756 2.348623 1.369796 2.554854 3.686464 12 H 2.182413 3.311048 2.098185 3.608309 4.743459 6 7 8 9 10 6 C 0.000000 7 H 1.090983 0.000000 8 H 1.089553 1.790935 0.000000 9 H 1.094308 1.770305 1.769875 0.000000 10 O 4.922917 5.046689 5.702800 5.323662 0.000000 11 C 2.508941 2.649919 3.373247 2.991440 2.437035 12 H 2.716441 2.451572 3.704213 3.108829 2.862013 11 12 11 C 0.000000 12 H 1.080189 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2003962 1.7523881 1.1404255 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8082468953 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 331.8039978012 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.516841521 A.U. after 10 cycles Convg = 0.3455D-08 -V/T = 2.0032 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000833063 0.001194678 0.000017941 2 8 0.004324149 0.001240710 0.000104658 3 6 0.001137082 -0.005629560 -0.000012934 4 6 -0.004824135 0.002337072 -0.000012483 5 8 -0.002270698 0.004756638 -0.000016152 6 6 0.000750436 -0.001145496 0.000006536 7 1 0.000017561 -0.000092798 0.000039497 8 1 0.000120173 -0.000099446 -0.000052173 9 1 0.000042665 -0.000167882 -0.000003494 10 8 -0.000346441 -0.002540636 -0.000008396 11 6 0.000101160 0.000095948 -0.000053320 12 1 0.000114985 0.000050772 -0.000009679 ------------------------------------------------------------------- Cartesian Forces: Max 0.005629560 RMS 0.001828991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000109 Magnitude of corrector gradient = 0.0109636606 Magnitude of analytic gradient = 0.0109739467 Magnitude of difference = 0.0000418288 Angle between gradients (degrees)= 0.2118 Pt 4 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17110 NET REACTION COORDINATE UP TO THIS POINT = 0.68448 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322666 -0.081151 -0.014398 2 8 0 -0.815527 -1.227663 -0.009807 3 6 0 0.827760 1.046965 0.000000 4 6 0 1.115064 -0.824722 0.001932 5 8 0 1.778711 -1.747512 0.006709 6 6 0 -2.820537 0.048316 0.011493 7 1 0 -3.148150 0.964183 -0.482479 8 1 0 -3.278141 -0.821779 -0.458335 9 1 0 -3.147754 0.086665 1.055015 10 8 0 1.822349 1.675936 0.008470 11 6 0 -0.543883 1.102001 -0.014190 12 1 0 -1.008046 2.077107 -0.021967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.253675 0.000000 3 C 2.428411 2.806139 0.000000 4 C 2.548665 1.972227 1.893610 0.000000 5 O 3.520759 2.645862 2.951856 1.136658 0.000000 6 C 1.503678 2.376687 3.782525 4.031282 4.937418 7 H 2.155044 3.235543 4.005933 4.648637 5.645047 8 H 2.137637 2.535821 4.534390 4.417251 5.161880 9 H 2.121969 2.881074 4.223735 4.484554 5.360337 10 O 3.602637 3.922959 1.176811 2.598765 3.423726 11 C 1.416457 2.345452 1.372820 2.542563 3.676222 12 H 2.181082 3.310395 2.105197 3.595660 4.732287 6 7 8 9 10 6 C 0.000000 7 H 1.090940 0.000000 8 H 1.089589 1.790848 0.000000 9 H 1.094294 1.770290 1.769886 0.000000 10 O 4.919912 5.045144 5.698375 5.321932 0.000000 11 C 2.508797 2.649622 3.372590 2.992366 2.434947 12 H 2.720705 2.455752 3.707733 3.114499 2.858845 11 12 11 C 0.000000 12 H 1.079971 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2276233 1.7583441 1.1463988 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4304281100 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 332.4261851122 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.517433006 A.U. after 15 cycles Convg = 0.3297D-08 -V/T = 2.0032 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957304 0.001780083 0.000018280 2 8 0.005885206 0.001526056 0.000137101 3 6 0.001278741 -0.007052653 -0.000017378 4 6 -0.006229044 0.002810546 -0.000016439 5 8 -0.002911337 0.005979324 -0.000020369 6 6 0.000982120 -0.001474621 0.000015466 7 1 0.000022871 -0.000125357 0.000050487 8 1 0.000153958 -0.000123683 -0.000067459 9 1 0.000053498 -0.000217089 -0.000007691 10 8 -0.000490511 -0.003322496 -0.000010584 11 6 0.000158414 0.000154408 -0.000068862 12 1 0.000138782 0.000065482 -0.000012552 ------------------------------------------------------------------- Cartesian Forces: Max 0.007052653 RMS 0.002345101 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 0.85562 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320622 -0.077866 -0.014359 2 8 0 -0.806290 -1.225063 -0.009593 3 6 0 0.830288 1.033286 -0.000034 4 6 0 1.102839 -0.819318 0.001899 5 8 0 1.774170 -1.738343 0.006678 6 6 0 -2.818613 0.045414 0.011521 7 1 0 -3.147653 0.961325 -0.481309 8 1 0 -3.274486 -0.824758 -0.459922 9 1 0 -3.146500 0.081584 1.054890 10 8 0 1.821595 1.671091 0.008455 11 6 0 -0.543738 1.102420 -0.014329 12 1 0 -1.004886 2.078724 -0.022263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.257227 0.000000 3 C 2.421008 2.789018 0.000000 4 C 2.534399 1.951803 1.872546 0.000000 5 O 3.512173 2.631064 2.927949 1.138119 0.000000 6 C 1.503279 2.379916 3.780279 4.015675 4.927015 7 H 2.153138 3.238022 4.007596 4.633666 5.634775 8 H 2.138682 2.540676 4.529128 4.401623 5.151824 9 H 2.121921 2.883927 4.222966 4.469597 5.350129 10 O 3.596234 3.910731 1.178794 2.592063 3.409764 11 C 1.413019 2.342249 1.375839 2.530722 3.666479 12 H 2.179595 3.309775 2.112179 3.583537 4.721651 6 7 8 9 10 6 C 0.000000 7 H 1.090890 0.000000 8 H 1.089623 1.790708 0.000000 9 H 1.094275 1.770269 1.769886 0.000000 10 O 4.916744 5.043517 5.693741 5.320105 0.000000 11 C 2.508583 2.649217 3.371877 2.993276 2.432839 12 H 2.724903 2.459828 3.711177 3.120149 2.855889 11 12 11 C 0.000000 12 H 1.079764 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2544709 1.7645331 1.1524110 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0568386379 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 333.0526016784 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.518169693 A.U. after 15 cycles Convg = 0.3685D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001188430 0.002240109 0.000021241 2 8 0.007385755 0.001941365 0.000170292 3 6 0.001463079 -0.008466819 -0.000021884 4 6 -0.007612756 0.003281006 -0.000020256 5 8 -0.003558872 0.007157637 -0.000024392 6 6 0.001217285 -0.001825760 0.000021974 7 1 0.000025710 -0.000154500 0.000061924 8 1 0.000192196 -0.000152873 -0.000084036 9 1 0.000065102 -0.000268870 -0.000009288 10 8 -0.000641793 -0.004096898 -0.000012302 11 6 0.000114047 0.000259538 -0.000087618 12 1 0.000161819 0.000086065 -0.000015655 ------------------------------------------------------------------- Cartesian Forces: Max 0.008466819 RMS 0.002855454 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 1.02675 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318586 -0.074429 -0.014323 2 8 0 -0.796757 -1.222381 -0.009373 3 6 0 0.832635 1.019803 -0.000069 4 6 0 1.090566 -0.814113 0.001866 5 8 0 1.769646 -1.729319 0.006647 6 6 0 -2.816664 0.042475 0.011554 7 1 0 -3.147205 0.958411 -0.480112 8 1 0 -3.270743 -0.827769 -0.461560 9 1 0 -3.145257 0.076394 1.054758 10 8 0 1.820790 1.666147 0.008441 11 6 0 -0.543695 1.102946 -0.014474 12 1 0 -1.001858 2.080438 -0.022567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.261002 0.000000 3 C 2.413565 2.771714 0.000000 4 C 2.520200 1.931010 1.851967 0.000000 5 O 3.503752 2.616041 2.904429 1.139638 0.000000 6 C 1.502855 2.383343 3.777921 4.000036 4.916657 7 H 2.151178 3.240688 4.009157 4.618750 5.624612 8 H 2.139734 2.545741 4.523738 4.385882 5.141744 9 H 2.121888 2.886978 4.222121 4.454636 5.339982 10 O 3.589680 3.898137 1.180798 2.585529 3.395851 11 C 1.409492 2.339062 1.378914 2.519164 3.657009 12 H 2.178034 3.309208 2.119154 3.571730 4.711298 6 7 8 9 10 6 C 0.000000 7 H 1.090840 0.000000 8 H 1.089656 1.790543 0.000000 9 H 1.094257 1.770249 1.769881 0.000000 10 O 4.913482 5.041880 5.688957 5.318244 0.000000 11 C 2.508320 2.648769 3.371103 2.994193 2.430743 12 H 2.729099 2.463901 3.714596 3.125857 2.853058 11 12 11 C 0.000000 12 H 1.079569 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2813015 1.7708207 1.1584520 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6877833385 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 333.6835523191 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.519047778 A.U. after 14 cycles Convg = 0.9700D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001427803 0.002680270 0.000023845 2 8 0.008894978 0.002428878 0.000204861 3 6 0.001609980 -0.009780524 -0.000026892 4 6 -0.008980330 0.003676495 -0.000023650 5 8 -0.004168515 0.008266559 -0.000027962 6 6 0.001450450 -0.002181109 0.000029114 7 1 0.000026255 -0.000184204 0.000074361 8 1 0.000231210 -0.000182519 -0.000101594 9 1 0.000075916 -0.000322429 -0.000011020 10 8 -0.000805826 -0.004889793 -0.000013788 11 6 0.000055673 0.000379396 -0.000108345 12 1 0.000182406 0.000108980 -0.000018929 ------------------------------------------------------------------- Cartesian Forces: Max 0.009780524 RMS 0.003351145 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 1.19788 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316549 -0.070859 -0.014289 2 8 0 -0.786976 -1.219585 -0.009147 3 6 0 0.834818 1.006526 -0.000106 4 6 0 1.078226 -0.809123 0.001833 5 8 0 1.765143 -1.720423 0.006617 6 6 0 -2.814685 0.039481 0.011593 7 1 0 -3.146819 0.955423 -0.478880 8 1 0 -3.266902 -0.830833 -0.463250 9 1 0 -3.144021 0.071073 1.054617 10 8 0 1.819945 1.661109 0.008427 11 6 0 -0.543727 1.103558 -0.014627 12 1 0 -0.998928 2.082236 -0.022881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.264930 0.000000 3 C 2.406104 2.754245 0.000000 4 C 2.506041 1.909863 1.831893 0.000000 5 O 3.495472 2.600846 2.881284 1.141204 0.000000 6 C 1.502416 2.386897 3.775471 3.984341 4.906333 7 H 2.149182 3.243481 4.010644 4.603880 5.614555 8 H 2.140795 2.550955 4.518240 4.370001 5.131630 9 H 2.121876 2.890165 4.221216 4.439647 5.329882 10 O 3.582991 3.885196 1.182805 2.579193 3.381977 11 C 1.405884 2.335850 1.382032 2.507858 3.647767 12 H 2.176413 3.308646 2.126098 3.560216 4.701189 6 7 8 9 10 6 C 0.000000 7 H 1.090792 0.000000 8 H 1.089689 1.790356 0.000000 9 H 1.094239 1.770225 1.769874 0.000000 10 O 4.910140 5.040258 5.684036 5.316360 0.000000 11 C 2.508026 2.648313 3.370284 2.995135 2.428650 12 H 2.733315 2.468011 3.718011 3.131645 2.850328 11 12 11 C 0.000000 12 H 1.079392 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3081527 1.7772011 1.1645245 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.3252728579 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 334.3210476298 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.520064713 A.U. after 15 cycles Convg = 0.3366D-08 -V/T = 2.0034 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.60D-01 1.39D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 8.06D-02 1.10D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 3.48D-03 2.05D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 4.72D-05 1.33D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 3.50D-07 1.04D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 20 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.98D-09 5.83D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.35D-11 4.99D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 187 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001629856 0.003151603 0.000025083 2 8 0.010586872 0.002932934 0.000241808 3 6 0.001705462 -0.010981332 -0.000032463 4 6 -0.010452573 0.003969515 -0.000026912 5 8 -0.004754383 0.009289374 -0.000031303 6 6 0.001692336 -0.002526122 0.000037490 7 1 0.000026253 -0.000214551 0.000087724 8 1 0.000270283 -0.000214398 -0.000120528 9 1 0.000086697 -0.000377827 -0.000013152 10 8 -0.000973953 -0.005697921 -0.000015226 11 6 -0.000017122 0.000533086 -0.000130254 12 1 0.000200273 0.000135638 -0.000022266 ------------------------------------------------------------------- Cartesian Forces: Max 0.010981332 RMS 0.003851781 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 1.36902 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314543 -0.067143 -0.014261 2 8 0 -0.776739 -1.216676 -0.008915 3 6 0 0.836792 0.993636 -0.000145 4 6 0 1.065651 -0.804541 0.001801 5 8 0 1.760671 -1.711755 0.006588 6 6 0 -2.812677 0.036465 0.011637 7 1 0 -3.146471 0.952392 -0.477629 8 1 0 -3.263015 -0.833898 -0.464974 9 1 0 -3.142800 0.065684 1.054462 10 8 0 1.819059 1.656017 0.008414 11 6 0 -0.543859 1.104288 -0.014786 12 1 0 -0.996154 2.084137 -0.023201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.269129 0.000000 3 C 2.398686 2.736611 0.000000 4 C 2.491854 1.887954 1.812684 0.000000 5 O 3.487424 2.585303 2.858800 1.142853 0.000000 6 C 1.501936 2.390780 3.772922 3.968478 4.896102 7 H 2.147120 3.246564 4.011992 4.588969 5.604658 8 H 2.141869 2.556576 4.512690 4.353860 5.121565 9 H 2.121870 2.893693 4.220242 4.424528 5.319902 10 O 3.576207 3.871799 1.184766 2.573327 3.368279 11 C 1.402215 2.332626 1.385155 2.496884 3.638876 12 H 2.174732 3.308129 2.132936 3.549103 4.691457 6 7 8 9 10 6 C 0.000000 7 H 1.090744 0.000000 8 H 1.089723 1.790133 0.000000 9 H 1.094220 1.770189 1.769855 0.000000 10 O 4.906724 5.038632 5.679019 5.314453 0.000000 11 C 2.507685 2.647808 3.369429 2.996078 2.426586 12 H 2.737505 2.472087 3.721392 3.137451 2.847755 11 12 11 C 0.000000 12 H 1.079234 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3346469 1.7837263 1.1706049 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9660030638 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 334.9617834049 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.521224086 A.U. after 15 cycles Convg = 0.3978D-08 -V/T = 2.0034 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001863570 0.003607944 0.000026184 2 8 0.012469320 0.003525878 0.000280967 3 6 0.001801503 -0.012083538 -0.000038637 4 6 -0.012118719 0.004163931 -0.000031259 5 8 -0.005293043 0.010196220 -0.000033915 6 6 0.001893966 -0.002894084 0.000046354 7 1 0.000023572 -0.000245974 0.000101312 8 1 0.000316259 -0.000242610 -0.000139163 9 1 0.000096005 -0.000435970 -0.000013719 10 8 -0.001127017 -0.006492159 -0.000015816 11 6 -0.000142595 0.000747852 -0.000156121 12 1 0.000217179 0.000152510 -0.000026187 ------------------------------------------------------------------- Cartesian Forces: Max 0.012469320 RMS 0.004366651 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 1.54015 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312530 -0.063353 -0.014233 2 8 0 -0.766123 -1.213633 -0.008676 3 6 0 0.838631 0.981102 -0.000187 4 6 0 1.052827 -0.800334 0.001768 5 8 0 1.756244 -1.703326 0.006560 6 6 0 -2.810695 0.033410 0.011688 7 1 0 -3.146192 0.949314 -0.476350 8 1 0 -3.259063 -0.836998 -0.466755 9 1 0 -3.141619 0.060179 1.054308 10 8 0 1.818174 1.650921 0.008402 11 6 0 -0.544096 1.105147 -0.014954 12 1 0 -0.993562 2.086114 -0.023535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.273474 0.000000 3 C 2.391355 2.718854 0.000000 4 C 2.477562 1.865343 1.794268 0.000000 5 O 3.479557 2.569506 2.836937 1.144645 0.000000 6 C 1.501510 2.394954 3.770390 3.952471 4.886021 7 H 2.145078 3.249890 4.013297 4.574016 5.594959 8 H 2.142963 2.562507 4.507136 4.337425 5.111541 9 H 2.121934 2.897502 4.219295 4.409274 5.310064 10 O 3.569392 3.858050 1.186691 2.567966 3.354819 11 C 1.398529 2.329394 1.388359 2.486222 3.630364 12 H 2.173024 3.307609 2.139750 3.538351 4.682114 6 7 8 9 10 6 C 0.000000 7 H 1.090697 0.000000 8 H 1.089748 1.789900 0.000000 9 H 1.094204 1.770168 1.769845 0.000000 10 O 4.903344 5.037079 5.673962 5.312619 0.000000 11 C 2.507349 2.647276 3.368545 2.997066 2.424610 12 H 2.741679 2.476120 3.724717 3.143295 2.845395 11 12 11 C 0.000000 12 H 1.079069 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3607490 1.7903369 1.1766650 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.6072558291 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 335.6030414584 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.522530008 A.U. after 15 cycles Convg = 0.5287D-08 -V/T = 2.0034 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002041342 0.004171652 0.000026065 2 8 0.014587544 0.004078904 0.000322848 3 6 0.001784496 -0.013022989 -0.000045816 4 6 -0.013799151 0.004130500 -0.000035089 5 8 -0.005938734 0.011128405 -0.000037212 6 6 0.002151267 -0.003271099 0.000060736 7 1 0.000022820 -0.000280041 0.000115744 8 1 0.000353495 -0.000275625 -0.000161312 9 1 0.000103999 -0.000495722 -0.000017217 10 8 -0.001294358 -0.007305609 -0.000016471 11 6 -0.000237918 0.000953363 -0.000182285 12 1 0.000225196 0.000188262 -0.000029992 ------------------------------------------------------------------- Cartesian Forces: Max 0.014587544 RMS 0.004894795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 1.71127 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310535 -0.059458 -0.014208 2 8 0 -0.755007 -1.210481 -0.008432 3 6 0 0.840238 0.969088 -0.000231 4 6 0 1.039736 -0.796617 0.001735 5 8 0 1.751817 -1.695165 0.006533 6 6 0 -2.808676 0.030324 0.011746 7 1 0 -3.145928 0.946188 -0.475045 8 1 0 -3.255073 -0.840109 -0.468580 9 1 0 -3.140456 0.054581 1.054139 10 8 0 1.817266 1.645803 0.008391 11 6 0 -0.544433 1.106131 -0.015130 12 1 0 -0.991146 2.088210 -0.023875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278085 0.000000 3 C 2.384099 2.700999 0.000000 4 C 2.463216 1.841871 1.776941 0.000000 5 O 3.471883 2.553294 2.815895 1.146504 0.000000 6 C 1.501053 2.399492 3.767758 3.936268 4.876006 7 H 2.142980 3.253530 4.014411 4.558999 5.585389 8 H 2.144084 2.568899 4.501568 4.320702 5.101548 9 H 2.122022 2.901690 4.218287 4.393870 5.300323 10 O 3.562523 3.843856 1.188529 2.563204 3.341610 11 C 1.394816 2.326173 1.391516 2.475950 3.622222 12 H 2.171309 3.307169 2.146384 3.528083 4.673190 6 7 8 9 10 6 C 0.000000 7 H 1.090647 0.000000 8 H 1.089787 1.789641 0.000000 9 H 1.094189 1.770140 1.769825 0.000000 10 O 4.899911 5.035521 5.668852 5.310799 0.000000 11 C 2.506966 2.646673 3.367645 2.998070 2.422689 12 H 2.745830 2.480091 3.728026 3.149174 2.843228 11 12 11 C 0.000000 12 H 1.078939 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3862613 1.7971133 1.1827166 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2512251429 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 336.2470157220 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.523980601 A.U. after 14 cycles Convg = 0.9557D-08 -V/T = 2.0035 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002260446 0.004711176 0.000025853 2 8 0.016630944 0.004646382 0.000365189 3 6 0.001786833 -0.013862481 -0.000052825 4 6 -0.015431253 0.004076970 -0.000038566 5 8 -0.006545965 0.011915250 -0.000040066 6 6 0.002400629 -0.003672046 0.000073809 7 1 0.000021154 -0.000311763 0.000129614 8 1 0.000397533 -0.000302686 -0.000181586 9 1 0.000113156 -0.000556335 -0.000019958 10 8 -0.001459100 -0.008089479 -0.000016692 11 6 -0.000404123 0.001232700 -0.000210796 12 1 0.000229747 0.000212312 -0.000033976 ------------------------------------------------------------------- Cartesian Forces: Max 0.016630944 RMS 0.005400408 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 1.88240 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308551 -0.055456 -0.014186 2 8 0 -0.743552 -1.207238 -0.008180 3 6 0 0.841684 0.957470 -0.000277 4 6 0 1.026487 -0.793272 0.001702 5 8 0 1.747397 -1.687225 0.006506 6 6 0 -2.806633 0.027181 0.011809 7 1 0 -3.145718 0.942996 -0.473706 8 1 0 -3.251003 -0.843253 -0.470461 9 1 0 -3.139310 0.048864 1.053958 10 8 0 1.816345 1.640649 0.008381 11 6 0 -0.544867 1.107262 -0.015314 12 1 0 -0.988908 2.090413 -0.024226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.282911 0.000000 3 C 2.376915 2.683094 0.000000 4 C 2.448883 1.817829 1.760470 0.000000 5 O 3.464379 2.536815 2.795492 1.148428 0.000000 6 C 1.500584 2.404265 3.765076 3.919955 4.866046 7 H 2.140852 3.257395 4.015435 4.543999 5.575952 8 H 2.145211 2.575558 4.495972 4.303761 5.091541 9 H 2.122144 2.906129 4.217261 4.378390 5.290659 10 O 3.555596 3.829335 1.190282 2.558885 3.328589 11 C 1.391089 2.323022 1.394700 2.466064 3.614431 12 H 2.169569 3.306805 2.152952 3.518256 4.664640 6 7 8 9 10 6 C 0.000000 7 H 1.090606 0.000000 8 H 1.089819 1.789352 0.000000 9 H 1.094175 1.770104 1.769803 0.000000 10 O 4.896449 5.034004 5.663663 5.309005 0.000000 11 C 2.506570 2.646041 3.366725 2.999114 2.420824 12 H 2.749973 2.484035 3.731300 3.155097 2.841267 11 12 11 C 0.000000 12 H 1.078813 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4113426 1.8039930 1.1887535 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8975319293 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 336.8933271278 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.525565955 A.U. after 15 cycles Convg = 0.5579D-08 -V/T = 2.0035 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.55D-01 1.46D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 7.56D-02 8.95D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 3.17D-03 2.21D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 3.97D-05 1.24D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 3.13D-07 7.88D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 20 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.62D-09 5.19D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.09D-11 4.48D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 187 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002473909 0.005229798 0.000024979 2 8 0.018562569 0.005210009 0.000407474 3 6 0.001703248 -0.014539692 -0.000060854 4 6 -0.016918623 0.003954560 -0.000040645 5 8 -0.007126911 0.012590605 -0.000042746 6 6 0.002670221 -0.004056925 0.000088039 7 1 0.000019211 -0.000346414 0.000145241 8 1 0.000440574 -0.000335324 -0.000204336 9 1 0.000122391 -0.000619031 -0.000022998 10 8 -0.001612006 -0.008853729 -0.000016665 11 6 -0.000566036 0.001519184 -0.000239520 12 1 0.000231453 0.000246958 -0.000037969 ------------------------------------------------------------------- Cartesian Forces: Max 0.018562569 RMS 0.005866880 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 2.05353 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306582 -0.051339 -0.014168 2 8 0 -0.731780 -1.203904 -0.007921 3 6 0 0.842932 0.946267 -0.000326 4 6 0 1.013128 -0.790294 0.001670 5 8 0 1.742969 -1.679488 0.006480 6 6 0 -2.804529 0.023977 0.011879 7 1 0 -3.145559 0.939724 -0.472324 8 1 0 -3.246826 -0.846433 -0.472403 9 1 0 -3.138166 0.043015 1.053759 10 8 0 1.815399 1.635423 0.008372 11 6 0 -0.545383 1.108537 -0.015506 12 1 0 -0.986808 2.092745 -0.024586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.287960 0.000000 3 C 2.369772 2.665147 0.000000 4 C 2.434616 1.793284 1.744882 0.000000 5 O 3.457030 2.520073 2.775735 1.150373 0.000000 6 C 1.500066 2.409226 3.762279 3.903542 4.856085 7 H 2.138679 3.261462 4.016327 4.529051 5.566617 8 H 2.146323 2.582438 4.490295 4.286619 5.081473 9 H 2.122279 2.910784 4.216171 4.362858 5.281030 10 O 3.548583 3.814467 1.191933 2.554953 3.315703 11 C 1.387350 2.319954 1.397848 2.456585 3.606955 12 H 2.167825 3.306541 2.159387 3.508896 4.656436 6 7 8 9 10 6 C 0.000000 7 H 1.090571 0.000000 8 H 1.089848 1.789025 0.000000 9 H 1.094161 1.770048 1.769772 0.000000 10 O 4.892904 5.032511 5.658346 5.307203 0.000000 11 C 2.506145 2.645391 3.365778 3.000198 2.418981 12 H 2.754132 2.487997 3.734567 3.161101 2.839471 11 12 11 C 0.000000 12 H 1.078705 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4360282 1.8109970 1.1947904 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5488740262 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 337.5446735026 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.527275113 A.U. after 15 cycles Convg = 0.5482D-08 -V/T = 2.0035 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002655711 0.005691209 0.000023809 2 8 0.020408849 0.005806236 0.000449501 3 6 0.001603096 -0.015031039 -0.000069658 4 6 -0.018371335 0.003798330 -0.000042720 5 8 -0.007562142 0.013056913 -0.000044141 6 6 0.002869569 -0.004432672 0.000101246 7 1 0.000012027 -0.000382203 0.000161817 8 1 0.000490126 -0.000365927 -0.000226784 9 1 0.000130933 -0.000683731 -0.000024317 10 8 -0.001727570 -0.009576770 -0.000015676 11 6 -0.000743003 0.001847608 -0.000270720 12 1 0.000233739 0.000272045 -0.000042357 ------------------------------------------------------------------- Cartesian Forces: Max 0.020408849 RMS 0.006293376 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 2.22467 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304613 -0.047152 -0.014151 2 8 0 -0.719731 -1.200450 -0.007655 3 6 0 0.844036 0.935443 -0.000378 4 6 0 0.999625 -0.787645 0.001639 5 8 0 1.738569 -1.671988 0.006455 6 6 0 -2.802430 0.020706 0.011956 7 1 0 -3.145489 0.936370 -0.470890 8 1 0 -3.242524 -0.849683 -0.474423 9 1 0 -3.137038 0.036975 1.053560 10 8 0 1.814464 1.630170 0.008364 11 6 0 -0.545993 1.109961 -0.015709 12 1 0 -0.984872 2.095182 -0.024962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.293146 0.000000 3 C 2.362706 2.647161 0.000000 4 C 2.420350 1.768242 1.730100 0.000000 5 O 3.449852 2.503156 2.756616 1.152443 0.000000 6 C 1.499580 2.414383 3.759470 3.887050 4.846228 7 H 2.136527 3.265714 4.017175 4.514142 5.557465 8 H 2.147418 2.589477 4.484570 4.269228 5.071363 9 H 2.122466 2.915608 4.215090 4.347242 5.271483 10 O 3.541548 3.799318 1.193504 2.551438 3.303031 11 C 1.383625 2.316949 1.401025 2.447477 3.599855 12 H 2.166090 3.306326 2.165757 3.499947 4.648622 6 7 8 9 10 6 C 0.000000 7 H 1.090537 0.000000 8 H 1.089873 1.788691 0.000000 9 H 1.094151 1.770009 1.769752 0.000000 10 O 4.889387 5.031121 5.652954 5.305476 0.000000 11 C 2.505744 2.644750 3.364803 3.001358 2.417221 12 H 2.758320 2.491980 3.737812 3.167214 2.837892 11 12 11 C 0.000000 12 H 1.078592 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4602720 1.8180594 1.2007943 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2014222921 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 338.1972256854 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.529101065 A.U. after 14 cycles Convg = 0.7950D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002762528 0.006163285 0.000022035 2 8 0.022317711 0.006383060 0.000492066 3 6 0.001437587 -0.015303816 -0.000079497 4 6 -0.019730010 0.003412777 -0.000043312 5 8 -0.008068033 0.013522116 -0.000046100 6 6 0.003110114 -0.004800640 0.000118475 7 1 0.000001801 -0.000417084 0.000178531 8 1 0.000534758 -0.000397356 -0.000250540 9 1 0.000138042 -0.000747713 -0.000028945 10 8 -0.001856239 -0.010301112 -0.000014748 11 6 -0.000880198 0.002174976 -0.000301507 12 1 0.000231938 0.000311506 -0.000046457 ------------------------------------------------------------------- Cartesian Forces: Max 0.022317711 RMS 0.006706467 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 2.39580 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302678 -0.042899 -0.014136 2 8 0 -0.707344 -1.196884 -0.007381 3 6 0 0.844939 0.925137 -0.000434 4 6 0 0.985974 -0.785432 0.001610 5 8 0 1.734170 -1.664729 0.006430 6 6 0 -2.800287 0.017381 0.012038 7 1 0 -3.145494 0.932936 -0.469405 8 1 0 -3.238097 -0.852987 -0.476511 9 1 0 -3.135911 0.030767 1.053344 10 8 0 1.813526 1.624867 0.008357 11 6 0 -0.546676 1.111535 -0.015921 12 1 0 -0.983058 2.097766 -0.025349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.298519 0.000000 3 C 2.355746 2.629183 0.000000 4 C 2.406145 1.742612 1.716375 0.000000 5 O 3.442849 2.485973 2.738282 1.154549 0.000000 6 C 1.499049 2.419757 3.756574 3.870450 4.836406 7 H 2.134360 3.270195 4.017903 4.499296 5.548460 8 H 2.148460 2.596741 4.478790 4.251581 5.061186 9 H 2.122659 2.920652 4.213966 4.331543 5.261980 10 O 3.534499 3.783823 1.194932 2.548418 3.290554 11 C 1.379949 2.314019 1.404128 2.438813 3.593105 12 H 2.164423 3.306216 2.171924 3.491511 4.641197 6 7 8 9 10 6 C 0.000000 7 H 1.090502 0.000000 8 H 1.089907 1.788336 0.000000 9 H 1.094140 1.769962 1.769723 0.000000 10 O 4.885826 5.029802 5.647456 5.303780 0.000000 11 C 2.505338 2.644126 3.363813 3.002587 2.415503 12 H 2.762557 2.496025 3.741082 3.173458 2.836486 11 12 11 C 0.000000 12 H 1.078504 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4839460 1.8252309 1.2067727 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8577290108 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 338.8535359277 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.531036503 A.U. after 14 cycles Convg = 0.8704D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002877845 0.006605719 0.000020057 2 8 0.024104271 0.006942803 0.000533861 3 6 0.001264718 -0.015433109 -0.000089632 4 6 -0.021010190 0.003006374 -0.000043154 5 8 -0.008497996 0.013814784 -0.000047473 6 6 0.003324224 -0.005173805 0.000133114 7 1 -0.000009109 -0.000449600 0.000194910 8 1 0.000580863 -0.000423646 -0.000272349 9 1 0.000145080 -0.000811059 -0.000032166 10 8 -0.001949141 -0.010963803 -0.000013263 11 6 -0.001056667 0.002544424 -0.000333361 12 1 0.000226103 0.000340920 -0.000050544 ------------------------------------------------------------------- Cartesian Forces: Max 0.024104271 RMS 0.007082780 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 2.56693 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300775 -0.038577 -0.014123 2 8 0 -0.694683 -1.193211 -0.007100 3 6 0 0.845677 0.915296 -0.000495 4 6 0 0.972211 -0.783602 0.001582 5 8 0 1.729781 -1.657702 0.006406 6 6 0 -2.798118 0.013982 0.012125 7 1 0 -3.145591 0.929411 -0.467861 8 1 0 -3.233546 -0.856350 -0.478673 9 1 0 -3.134791 0.024375 1.053118 10 8 0 1.812599 1.619514 0.008351 11 6 0 -0.547434 1.113269 -0.016144 12 1 0 -0.981393 2.100476 -0.025748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.304061 0.000000 3 C 2.348896 2.611236 0.000000 4 C 2.392023 1.716506 1.703605 0.000000 5 O 3.436023 2.468595 2.720663 1.156713 0.000000 6 C 1.498495 2.425309 3.753634 3.853782 4.826638 7 H 2.132189 3.274871 4.018563 4.484539 5.539616 8 H 2.149457 2.604167 4.472968 4.233714 5.050949 9 H 2.122871 2.925869 4.212833 4.315788 5.252529 10 O 3.527445 3.768040 1.196219 2.545833 3.278263 11 C 1.376327 2.311194 1.407195 2.430588 3.586712 12 H 2.162797 3.306195 2.177951 3.483565 4.634156 6 7 8 9 10 6 C 0.000000 7 H 1.090475 0.000000 8 H 1.089935 1.787959 0.000000 9 H 1.094131 1.769911 1.769693 0.000000 10 O 4.882260 5.028586 5.641869 5.302139 0.000000 11 C 2.504957 2.643534 3.362816 3.003902 2.413844 12 H 2.766836 2.500122 3.744350 3.179823 2.835292 11 12 11 C 0.000000 12 H 1.078420 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5070924 1.8324694 1.2127134 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5165824966 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 339.5123925542 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.533068771 A.U. after 14 cycles Convg = 0.7412D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.50D-01 1.47D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 7.10D-02 8.27D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 2.90D-03 2.24D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 3.55D-05 1.14D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 3.47D-07 9.27D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 18 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.57D-09 5.03D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 9.82D-12 4.36D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 185 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002978350 0.007004502 0.000017799 2 8 0.025707745 0.007478136 0.000573924 3 6 0.001041289 -0.015396584 -0.000100231 4 6 -0.022116119 0.002549234 -0.000041405 5 8 -0.008886270 0.013989944 -0.000048682 6 6 0.003543265 -0.005528715 0.000148386 7 1 -0.000019673 -0.000482722 0.000212074 8 1 0.000624355 -0.000453254 -0.000295431 9 1 0.000151915 -0.000874155 -0.000035610 10 8 -0.002014855 -0.011573792 -0.000011562 11 6 -0.001226333 0.002909566 -0.000364750 12 1 0.000216332 0.000377841 -0.000054512 ------------------------------------------------------------------- Cartesian Forces: Max 0.025707745 RMS 0.007410078 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 2.73807 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298912 -0.034190 -0.014113 2 8 0 -0.681777 -1.189432 -0.006810 3 6 0 0.846234 0.905931 -0.000559 4 6 0 0.958377 -0.782150 0.001558 5 8 0 1.725390 -1.650885 0.006382 6 6 0 -2.795901 0.010503 0.012219 7 1 0 -3.145772 0.925785 -0.466257 8 1 0 -3.228857 -0.859774 -0.480909 9 1 0 -3.133666 0.017796 1.052872 10 8 0 1.811678 1.614089 0.008347 11 6 0 -0.548253 1.115163 -0.016376 12 1 0 -0.979858 2.103323 -0.026159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.309768 0.000000 3 C 2.342150 2.593338 0.000000 4 C 2.378034 1.689986 1.691803 0.000000 5 O 3.429362 2.451033 2.703751 1.158893 0.000000 6 C 1.497887 2.430993 3.750614 3.837058 4.816878 7 H 2.129995 3.279711 4.019127 4.469892 5.530898 8 H 2.150389 2.611716 4.467082 4.215653 5.040622 9 H 2.123083 2.931226 4.211663 4.299999 5.243096 10 O 3.520384 3.751970 1.197351 2.543645 3.266114 11 C 1.372774 2.308480 1.410185 2.422819 3.580641 12 H 2.161227 3.306276 2.183808 3.476130 4.627473 6 7 8 9 10 6 C 0.000000 7 H 1.090454 0.000000 8 H 1.089958 1.787552 0.000000 9 H 1.094119 1.769843 1.769654 0.000000 10 O 4.878657 5.027457 5.636166 5.300530 0.000000 11 C 2.504599 2.642984 3.361816 3.005306 2.412222 12 H 2.771170 2.504290 3.747632 3.186317 2.834293 11 12 11 C 0.000000 12 H 1.078350 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5297478 1.8397826 1.2186249 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1800454175 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 340.1758582381 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.535182914 A.U. after 14 cycles Convg = 0.7412D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003056861 0.007345213 0.000015651 2 8 0.027062772 0.007998134 0.000611558 3 6 0.000813323 -0.015206962 -0.000111207 4 6 -0.023056174 0.002109179 -0.000038653 5 8 -0.009138076 0.013970487 -0.000048682 6 6 0.003685165 -0.005872915 0.000161509 7 1 -0.000034064 -0.000516147 0.000229613 8 1 0.000669786 -0.000481555 -0.000318260 9 1 0.000158550 -0.000937671 -0.000036314 10 8 -0.002019380 -0.012106531 -0.000008814 11 6 -0.001402321 0.003294634 -0.000397588 12 1 0.000203559 0.000404134 -0.000058814 ------------------------------------------------------------------- Cartesian Forces: Max 0.027062772 RMS 0.007675027 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 2.90920 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297062 -0.029742 -0.014104 2 8 0 -0.668682 -1.185533 -0.006512 3 6 0 0.846653 0.896970 -0.000628 4 6 0 0.944471 -0.780998 0.001536 5 8 0 1.721016 -1.644301 0.006359 6 6 0 -2.793683 0.006928 0.012318 7 1 0 -3.146067 0.922049 -0.464578 8 1 0 -3.224010 -0.863299 -0.483243 9 1 0 -3.132538 0.010965 1.052628 10 8 0 1.810795 1.608621 0.008343 11 6 0 -0.549152 1.117221 -0.016621 12 1 0 -0.978494 2.106285 -0.026589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.315588 0.000000 3 C 2.335485 2.575479 0.000000 4 C 2.364128 1.663122 1.680817 0.000000 5 O 3.422867 2.433370 2.687493 1.161180 0.000000 6 C 1.497303 2.436791 3.747584 3.820306 4.807193 7 H 2.127828 3.284686 4.019663 4.455348 5.522358 8 H 2.151287 2.619314 4.461138 4.197382 5.030205 9 H 2.123334 2.936660 4.210501 4.284157 5.233696 10 O 3.513334 3.735683 1.198374 2.541818 3.254161 11 C 1.369270 2.305877 1.413165 2.415465 3.574940 12 H 2.159689 3.306427 2.189584 3.469148 4.621184 6 7 8 9 10 6 C 0.000000 7 H 1.090436 0.000000 8 H 1.089980 1.787146 0.000000 9 H 1.094113 1.769794 1.769634 0.000000 10 O 4.875106 5.026482 5.630391 5.299017 0.000000 11 C 2.504298 2.642485 3.360812 3.006823 2.410695 12 H 2.775559 2.508510 3.750907 3.192958 2.833554 11 12 11 C 0.000000 12 H 1.078278 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5519196 1.8471155 1.2244851 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8451164790 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 340.8409316877 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.537362467 A.U. after 14 cycles Convg = 0.6507D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003052379 0.007620282 0.000013326 2 8 0.028188660 0.008493665 0.000646665 3 6 0.000548326 -0.014812383 -0.000122776 4 6 -0.023688522 0.001533544 -0.000033072 5 8 -0.009424910 0.013935227 -0.000049053 6 6 0.003854482 -0.006200093 0.000177772 7 1 -0.000052138 -0.000548708 0.000247170 8 1 0.000711303 -0.000508662 -0.000340700 9 1 0.000164477 -0.000999065 -0.000041473 10 8 -0.002029688 -0.012617023 -0.000006222 11 6 -0.001514454 0.003663502 -0.000428907 12 1 0.000190083 0.000439714 -0.000062730 ------------------------------------------------------------------- Cartesian Forces: Max 0.028188660 RMS 0.007880767 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 3.08033 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295256 -0.025246 -0.014097 2 8 0 -0.655405 -1.181493 -0.006204 3 6 0 0.846889 0.888483 -0.000703 4 6 0 0.930546 -0.780190 0.001518 5 8 0 1.716629 -1.637920 0.006337 6 6 0 -2.791412 0.003242 0.012423 7 1 0 -3.146480 0.918171 -0.462812 8 1 0 -3.218968 -0.866936 -0.485678 9 1 0 -3.131389 0.003849 1.052365 10 8 0 1.809936 1.603055 0.008341 11 6 0 -0.550097 1.119449 -0.016879 12 1 0 -0.977235 2.109408 -0.027035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.321506 0.000000 3 C 2.328920 2.557678 0.000000 4 C 2.350400 1.635953 1.670770 0.000000 5 O 3.416517 2.415581 2.671930 1.163465 0.000000 6 C 1.496662 2.442635 3.744470 3.803532 4.797487 7 H 2.125655 3.289761 4.020127 4.440965 5.513939 8 H 2.152091 2.626917 4.455097 4.178917 5.019623 9 H 2.123576 2.942125 4.209303 4.268292 5.224257 10 O 3.506293 3.719116 1.199231 2.540321 3.242318 11 C 1.365869 2.303375 1.416043 2.408583 3.569547 12 H 2.158253 3.306666 2.195172 3.462690 4.615245 6 7 8 9 10 6 C 0.000000 7 H 1.090420 0.000000 8 H 1.090008 1.786724 0.000000 9 H 1.094105 1.769738 1.769609 0.000000 10 O 4.871532 5.025645 5.624481 5.297560 0.000000 11 C 2.504051 2.642077 3.359817 3.008474 2.409205 12 H 2.780060 2.512881 3.754244 3.199823 2.833014 11 12 11 C 0.000000 12 H 1.078225 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5736567 1.8545027 1.2303153 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5164844375 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 341.5123016748 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.539586827 A.U. after 14 cycles Convg = 0.6451D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003035668 0.007834262 0.000011469 2 8 0.028899752 0.008926835 0.000677703 3 6 0.000279462 -0.014315096 -0.000134500 4 6 -0.024022443 0.001060388 -0.000025477 5 8 -0.009588920 0.013721039 -0.000048521 6 6 0.003981930 -0.006515329 0.000188993 7 1 -0.000070524 -0.000579155 0.000264626 8 1 0.000753843 -0.000531401 -0.000360285 9 1 0.000170997 -0.001058316 -0.000044611 10 8 -0.001980816 -0.013039282 -0.000003087 11 6 -0.001633981 0.004031127 -0.000459769 12 1 0.000175031 0.000464928 -0.000066543 ------------------------------------------------------------------- Cartesian Forces: Max 0.028899752 RMS 0.007999278 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 3.25147 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293492 -0.020687 -0.014091 2 8 0 -0.642020 -1.177302 -0.005886 3 6 0 0.846966 0.880392 -0.000783 4 6 0 0.916653 -0.779642 0.001505 5 8 0 1.712229 -1.631720 0.006315 6 6 0 -2.789097 -0.000587 0.012533 7 1 0 -3.147032 0.914123 -0.460942 8 1 0 -3.213690 -0.870715 -0.488233 9 1 0 -3.130211 -0.003609 1.052091 10 8 0 1.809116 1.597366 0.008341 11 6 0 -0.551092 1.121862 -0.017152 12 1 0 -0.976090 2.112685 -0.027505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.327495 0.000000 3 C 2.322430 2.539923 0.000000 4 C 2.336878 1.608617 1.661498 0.000000 5 O 3.410308 2.397735 2.656960 1.165761 0.000000 6 C 1.495977 2.448456 3.741291 3.786772 4.787752 7 H 2.123477 3.294877 4.020560 4.426764 5.505639 8 H 2.152794 2.634415 4.448923 4.160274 5.008831 9 H 2.123810 2.947535 4.208080 4.252419 5.214750 10 O 3.499254 3.702304 1.199945 2.539037 3.230540 11 C 1.362565 2.300988 1.418853 2.402154 3.564461 12 H 2.156896 3.306975 2.200636 3.456715 4.609639 6 7 8 9 10 6 C 0.000000 7 H 1.090408 0.000000 8 H 1.090031 1.786290 0.000000 9 H 1.094097 1.769684 1.769587 0.000000 10 O 4.867961 5.024983 5.618416 5.296177 0.000000 11 C 2.503885 2.641781 3.358825 3.010286 2.407766 12 H 2.784694 2.517421 3.757632 3.206940 2.832705 11 12 11 C 0.000000 12 H 1.078176 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.5950914 1.8619102 1.2361167 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1943780005 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 342.1901969441 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.541829622 A.U. after 13 cycles Convg = 0.8849D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.46D-01 1.40D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 6.72D-02 7.98D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 2.59D-03 2.12D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 3.46D-05 1.08D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 4.33D-07 9.57D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 18 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 2.12D-09 6.63D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.29D-11 4.51D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 185 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002979305 0.007962748 0.000010502 2 8 0.029118852 0.009278862 0.000704435 3 6 -0.000003733 -0.013694147 -0.000146523 4 6 -0.023964415 0.000675451 -0.000015232 5 8 -0.009657924 0.013379211 -0.000047379 6 6 0.004105914 -0.006800609 0.000198752 7 1 -0.000092410 -0.000607055 0.000281783 8 1 0.000792126 -0.000556638 -0.000380079 9 1 0.000177431 -0.001115044 -0.000047723 10 8 -0.001891692 -0.013387929 0.000000130 11 6 -0.001724545 0.004373200 -0.000488742 12 1 0.000161091 0.000491950 -0.000069924 ------------------------------------------------------------------- Cartesian Forces: Max 0.029118852 RMS 0.008015180 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 3.42261 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291779 -0.016054 -0.014085 2 8 0 -0.628595 -1.172944 -0.005555 3 6 0 0.846873 0.872662 -0.000872 4 6 0 0.902869 -0.779293 0.001500 5 8 0 1.707794 -1.625657 0.006293 6 6 0 -2.786703 -0.004600 0.012648 7 1 0 -3.147750 0.909854 -0.458941 8 1 0 -3.208113 -0.874672 -0.490929 9 1 0 -3.128972 -0.011487 1.051792 10 8 0 1.808337 1.591495 0.008342 11 6 0 -0.552121 1.124482 -0.017444 12 1 0 -0.975024 2.116153 -0.027998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.333522 0.000000 3 C 2.315994 2.522208 0.000000 4 C 2.323631 1.581263 1.652906 0.000000 5 O 3.404215 2.379875 2.642506 1.168015 0.000000 6 C 1.495206 2.454137 3.738000 3.770042 4.777904 7 H 2.121280 3.299961 4.020973 4.412792 5.497414 8 H 2.153355 2.641679 4.442550 4.141468 4.997735 9 H 2.124004 2.952770 4.206800 4.236554 5.205086 10 O 3.492196 3.685234 1.200507 2.537824 3.218723 11 C 1.359385 2.298729 1.421574 2.396188 3.559642 12 H 2.155652 3.307367 2.205972 3.451226 4.604328 6 7 8 9 10 6 C 0.000000 7 H 1.090402 0.000000 8 H 1.090047 1.785833 0.000000 9 H 1.094083 1.769615 1.769559 0.000000 10 O 4.864352 5.024518 5.612131 5.294843 0.000000 11 C 2.503814 2.641642 3.357841 3.012283 2.406352 12 H 2.789521 2.522223 3.761121 3.214388 2.832611 11 12 11 C 0.000000 12 H 1.078132 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6163954 1.8693446 1.2419129 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8821775773 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 342.8779979500 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.544059820 A.U. after 13 cycles Convg = 0.8666D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002878660 0.008013765 0.000009859 2 8 0.028738371 0.009508500 0.000726159 3 6 -0.000268669 -0.012958038 -0.000158806 4 6 -0.023456401 0.000458361 -0.000003122 5 8 -0.009546280 0.012853813 -0.000044547 6 6 0.004117695 -0.007057860 0.000202342 7 1 -0.000117317 -0.000634307 0.000299468 8 1 0.000828885 -0.000580781 -0.000398754 9 1 0.000183558 -0.001170721 -0.000045967 10 8 -0.001710506 -0.013635123 0.000004366 11 6 -0.001793559 0.004692024 -0.000517405 12 1 0.000145565 0.000510366 -0.000073591 ------------------------------------------------------------------- Cartesian Forces: Max 0.028738371 RMS 0.007903321 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 3.59375 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290099 -0.011319 -0.014079 2 8 0 -0.615187 -1.168421 -0.005207 3 6 0 0.846642 0.865221 -0.000969 4 6 0 0.889209 -0.779037 0.001502 5 8 0 1.703346 -1.619746 0.006273 6 6 0 -2.784281 -0.008829 0.012768 7 1 0 -3.148686 0.905339 -0.456780 8 1 0 -3.202201 -0.878871 -0.493806 9 1 0 -3.127684 -0.019900 1.051497 10 8 0 1.807640 1.585437 0.008345 11 6 0 -0.553210 1.127326 -0.017757 12 1 0 -0.974061 2.119817 -0.028527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339578 0.000000 3 C 2.309580 2.504529 0.000000 4 C 2.310631 1.553986 1.644811 0.000000 5 O 3.398259 2.362080 2.628508 1.170313 0.000000 6 C 1.494425 2.459663 3.734669 3.753381 4.768006 7 H 2.119101 3.304998 4.021445 4.399061 5.489324 8 H 2.153815 2.648624 4.435975 4.122491 4.986317 9 H 2.124204 2.957763 4.205519 4.220688 5.195271 10 O 3.485128 3.667970 1.200964 2.536592 3.206879 11 C 1.356293 2.296617 1.424277 2.390640 3.555140 12 H 2.154490 3.307846 2.211273 3.446162 4.599353 6 7 8 9 10 6 C 0.000000 7 H 1.090398 0.000000 8 H 1.090068 1.785396 0.000000 9 H 1.094078 1.769578 1.769561 0.000000 10 O 4.860806 5.024344 5.605664 5.293646 0.000000 11 C 2.503888 2.641688 3.356874 3.014523 2.405028 12 H 2.794590 2.527320 3.764734 3.222255 2.832805 11 12 11 C 0.000000 12 H 1.078087 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6376273 1.8767401 1.2476823 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5762303362 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 343.5720518907 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.546239923 A.U. after 13 cycles Convg = 0.8395D-08 -V/T = 2.0036 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002682987 0.007938585 0.000010738 2 8 0.027635367 0.009616628 0.000741953 3 6 -0.000538999 -0.012041136 -0.000171668 4 6 -0.022279758 0.000266824 0.000012884 5 8 -0.009389471 0.012312624 -0.000041434 6 6 0.004140056 -0.007278636 0.000207099 7 1 -0.000149031 -0.000659849 0.000317441 8 1 0.000863195 -0.000599827 -0.000414242 9 1 0.000190791 -0.001221995 -0.000051568 10 8 -0.001511214 -0.013830692 0.000008358 11 6 -0.001777674 0.004966040 -0.000543001 12 1 0.000133750 0.000531434 -0.000076562 ------------------------------------------------------------------- Cartesian Forces: Max 0.027635367 RMS 0.007644931 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 3.76488 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288476 -0.006456 -0.014072 2 8 0 -0.601936 -1.163676 -0.004838 3 6 0 0.846217 0.858064 -0.001079 4 6 0 0.875834 -0.778804 0.001514 5 8 0 1.698838 -1.613887 0.006254 6 6 0 -2.781739 -0.013375 0.012892 7 1 0 -3.149921 0.900444 -0.454382 8 1 0 -3.195752 -0.883421 -0.496930 9 1 0 -3.126279 -0.029083 1.051176 10 8 0 1.807026 1.579028 0.008350 11 6 0 -0.554322 1.130450 -0.018100 12 1 0 -0.973102 2.123778 -0.029101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.345578 0.000000 3 C 2.303146 2.486884 0.000000 4 C 2.298044 1.527080 1.637138 0.000000 5 O 3.392388 2.344435 2.614872 1.172485 0.000000 6 C 1.493522 2.464761 3.731175 3.736824 4.757863 7 H 2.116912 3.309820 4.021990 4.385707 5.481288 8 H 2.154047 2.654915 4.429013 4.103316 4.974313 9 H 2.124331 2.962223 4.204164 4.204852 5.185095 10 O 3.477988 3.650438 1.201263 2.535062 3.194748 11 C 1.353349 2.294658 1.426883 2.385579 3.550875 12 H 2.153505 3.308429 2.216470 3.441582 4.594633 6 7 8 9 10 6 C 0.000000 7 H 1.090398 0.000000 8 H 1.090094 1.784961 0.000000 9 H 1.094069 1.769544 1.769562 0.000000 10 O 4.857215 5.024533 5.598817 5.292543 0.000000 11 C 2.504133 2.642041 3.355907 3.017090 2.403724 12 H 2.800063 2.532973 3.768592 3.230786 2.833244 11 12 11 C 0.000000 12 H 1.078053 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6591708 1.8841271 1.2534829 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2845257688 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 344.2803483369 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.548324981 A.U. after 13 cycles Convg = 0.7843D-08 -V/T = 2.0035 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002445554 0.007754920 0.000013765 2 8 0.025633681 0.009528183 0.000751059 3 6 -0.000807732 -0.010996000 -0.000184897 4 6 -0.020461465 0.000323059 0.000031207 5 8 -0.008992855 0.011578012 -0.000036428 6 6 0.004081888 -0.007452812 0.000201563 7 1 -0.000184683 -0.000681666 0.000336004 8 1 0.000893943 -0.000613409 -0.000425723 9 1 0.000198594 -0.001268911 -0.000054314 10 8 -0.001203646 -0.013888280 0.000012912 11 6 -0.001729297 0.005177149 -0.000566082 12 1 0.000126017 0.000539756 -0.000079066 ------------------------------------------------------------------- Cartesian Forces: Max 0.025633681 RMS 0.007208179 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 3.93601 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286918 -0.001402 -0.014062 2 8 0 -0.589012 -1.158673 -0.004438 3 6 0 0.845587 0.851123 -0.001206 4 6 0 0.862889 -0.778441 0.001541 5 8 0 1.694277 -1.608030 0.006237 6 6 0 -2.779075 -0.018351 0.013019 7 1 0 -3.151581 0.895041 -0.451656 8 1 0 -3.188596 -0.888451 -0.500390 9 1 0 -3.124719 -0.039330 1.050835 10 8 0 1.806549 1.572147 0.008357 11 6 0 -0.555461 1.133920 -0.018483 12 1 0 -0.972112 2.128103 -0.029738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.351459 0.000000 3 C 2.296637 2.469284 0.000000 4 C 2.285980 1.500876 1.629658 0.000000 5 O 3.386619 2.327111 2.601492 1.174498 0.000000 6 C 1.492499 2.469214 3.727514 3.720454 4.747421 7 H 2.114726 3.314288 4.022709 4.372860 5.473333 8 H 2.154007 2.660230 4.421530 4.083940 4.961543 9 H 2.124371 2.965862 4.202740 4.189071 5.174430 10 O 3.470749 3.632665 1.201423 2.532945 3.182159 11 C 1.350557 2.292882 1.429409 2.381018 3.546861 12 H 2.152705 3.309124 2.221604 3.437471 4.590165 6 7 8 9 10 6 C 0.000000 7 H 1.090398 0.000000 8 H 1.090124 1.784541 0.000000 9 H 1.094061 1.769534 1.769572 0.000000 10 O 4.853623 5.025250 5.591497 5.291599 0.000000 11 C 2.504631 2.642828 3.354939 3.020106 2.402469 12 H 2.806102 2.539398 3.772785 3.240234 2.833989 11 12 11 C 0.000000 12 H 1.078019 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.6813532 1.8914438 1.2593258 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0069544436 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 345.0027779502 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.550264580 A.U. after 13 cycles Convg = 0.7121D-08 -V/T = 2.0035 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10403594D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.43D-01 1.36D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 6.45D-02 7.37D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 2.29D-03 1.89D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 3.39D-05 1.08D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 4.67D-07 1.09D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 18 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 2.79D-09 6.66D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.76D-11 4.74D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 185 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002133518 0.007424091 0.000019697 2 8 0.022639177 0.009214530 0.000752810 3 6 -0.001072424 -0.009779722 -0.000198560 4 6 -0.017936415 0.000610922 0.000052047 5 8 -0.008342234 0.010682476 -0.000029588 6 6 0.003979659 -0.007557145 0.000188002 7 1 -0.000228454 -0.000697380 0.000355306 8 1 0.000918648 -0.000623305 -0.000433851 9 1 0.000206123 -0.001309491 -0.000057623 10 8 -0.000800867 -0.013802928 0.000017567 11 6 -0.001621074 0.005294059 -0.000585093 12 1 0.000124343 0.000543892 -0.000080714 ------------------------------------------------------------------- Cartesian Forces: Max 0.022639177 RMS 0.006581995 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= -0.0010055715 Current lowest Hessian eigenvalue = 0.0001650743 Pt 24 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17112 NET REACTION COORDINATE UP TO THIS POINT = 4.10713 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285454 0.003918 -0.014045 2 8 0 -0.576737 -1.153358 -0.003993 3 6 0 0.844686 0.844372 -0.001359 4 6 0 0.850654 -0.777735 0.001587 5 8 0 1.689667 -1.602062 0.006222 6 6 0 -2.776206 -0.023951 0.013147 7 1 0 -3.153840 0.888895 -0.448453 8 1 0 -3.180446 -0.894136 -0.504302 9 1 0 -3.122901 -0.051048 1.050445 10 8 0 1.806274 1.564548 0.008369 11 6 0 -0.556613 1.137842 -0.018922 12 1 0 -0.971004 2.132919 -0.030455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.357081 0.000000 3 C 2.289983 2.451811 0.000000 4 C 2.274684 1.475998 1.622121 0.000000 5 O 3.380967 2.310418 2.588260 1.176214 0.000000 6 C 1.491260 2.472553 3.723582 3.704381 4.736508 7 H 2.112524 3.318102 4.023691 4.360753 5.465452 8 H 2.153566 2.663983 4.413282 4.064387 4.947707 9 H 2.124234 2.968143 4.201169 4.173406 5.163028 10 O 3.463358 3.614679 1.201415 2.529732 3.168757 11 C 1.347968 2.291337 1.431808 2.377027 3.543090 12 H 2.152160 3.309949 2.226641 3.433857 4.585914 6 7 8 9 10 6 C 0.000000 7 H 1.090399 0.000000 8 H 1.090131 1.784104 0.000000 9 H 1.094038 1.769505 1.769562 0.000000 10 O 4.849998 5.026721 5.583488 5.290826 0.000000 11 C 2.505471 2.644250 3.353957 3.023713 2.401261 12 H 2.812961 2.546977 3.777463 3.250957 2.835106 11 12 11 C 0.000000 12 H 1.077975 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7047533 1.8986330 1.2652519 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7460534808 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 345.7418780026 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.552007947 A.U. after 13 cycles Convg = 0.6518D-08 -V/T = 2.0034 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10686577D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001767051 0.006922376 0.000027219 2 8 0.018625024 0.008659256 0.000746948 3 6 -0.001281678 -0.008388272 -0.000212316 4 6 -0.014796901 0.001158696 0.000073419 5 8 -0.007321462 0.009550264 -0.000019572 6 6 0.003693833 -0.007547408 0.000161876 7 1 -0.000280925 -0.000706381 0.000375151 8 1 0.000935256 -0.000638954 -0.000443425 9 1 0.000212092 -0.001346933 -0.000049762 10 8 -0.000221980 -0.013487740 0.000023082 11 6 -0.001454906 0.005287157 -0.000600362 12 1 0.000124597 0.000537940 -0.000082259 ------------------------------------------------------------------- Cartesian Forces: Max 0.018625024 RMS 0.005768784 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 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17107 NET REACTION COORDINATE UP TO THIS POINT = 4.27820 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284108 0.009556 -0.014019 2 8 0 -0.565472 -1.147680 -0.003486 3 6 0 0.843528 0.837835 -0.001546 4 6 0 0.839301 -0.776477 0.001658 5 8 0 1.685123 -1.596002 0.006214 6 6 0 -2.773221 -0.030328 0.013271 7 1 0 -3.157072 0.881834 -0.444551 8 1 0 -3.170955 -0.900768 -0.508888 9 1 0 -3.120801 -0.064912 1.050059 10 8 0 1.806374 1.556120 0.008385 11 6 0 -0.557779 1.142281 -0.019439 12 1 0 -0.969713 2.138331 -0.031297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.362258 0.000000 3 C 2.283208 2.434657 0.000000 4 C 2.264279 1.452999 1.614321 0.000000 5 O 3.375583 2.294834 2.575249 1.177734 0.000000 6 C 1.489896 2.474452 3.719516 3.688792 4.725274 7 H 2.110502 3.321123 4.025294 4.349724 5.457996 8 H 2.152621 2.665509 4.404113 4.044534 4.932563 9 H 2.123970 2.968510 4.199611 4.157870 5.150802 10 O 3.455928 3.596710 1.201292 2.525130 3.154454 11 C 1.345603 2.290030 1.434109 2.373586 3.539699 12 H 2.151935 3.310899 2.231595 3.430703 4.582009 6 7 8 9 10 6 C 0.000000 7 H 1.090405 0.000000 8 H 1.090186 1.783816 0.000000 9 H 1.094047 1.769605 1.769600 0.000000 10 O 4.846599 5.029474 5.574735 5.290547 0.000000 11 C 2.506843 2.646673 3.352953 3.028238 2.400262 12 H 2.820941 2.556190 3.782814 3.263555 2.836759 11 12 11 C 0.000000 12 H 1.077936 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7295927 1.9054615 1.2711825 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.4876602485 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 346.4834859641 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.553512010 A.U. after 13 cycles Convg = 0.6039D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10544685D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001296364 0.006266107 0.000040036 2 8 0.013727926 0.007871904 0.000734018 3 6 -0.001413972 -0.006764508 -0.000226525 4 6 -0.011009707 0.001693336 0.000095762 5 8 -0.006152465 0.008410528 -0.000008063 6 6 0.003355463 -0.007445783 0.000130557 7 1 -0.000340646 -0.000713668 0.000399514 8 1 0.000940478 -0.000618606 -0.000438097 9 1 0.000219949 -0.001368602 -0.000063782 10 8 0.000435359 -0.012970751 0.000027844 11 6 -0.001191557 0.005124220 -0.000609211 12 1 0.000132807 0.000515822 -0.000082053 ------------------------------------------------------------------- Cartesian Forces: Max 0.013727926 RMS 0.004830609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.284125 0.009591 -0.014017 2 8 0 -0.565626 -1.147652 -0.003481 3 6 0 0.843497 0.837841 -0.001549 4 6 0 0.839487 -0.776413 0.001660 5 8 0 1.685098 -1.595937 0.006213 6 6 0 -2.773172 -0.030414 0.013271 7 1 0 -3.157107 0.881701 -0.444506 8 1 0 -3.170836 -0.900804 -0.508922 9 1 0 -3.120734 -0.065049 1.050021 10 8 0 1.806375 1.555996 0.008386 11 6 0 -0.557759 1.142331 -0.019445 12 1 0 -0.969673 2.138381 -0.031302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.362190 0.000000 3 C 2.283184 2.434710 0.000000 4 C 2.264459 1.453337 1.614262 0.000000 5 O 3.375561 2.294954 2.575195 1.177581 0.000000 6 C 1.489835 2.474219 3.719460 3.688896 4.725154 7 H 2.110441 3.320926 4.025291 4.349847 5.457911 8 H 2.152540 2.665243 4.403996 4.044608 4.932410 9 H 2.123883 2.968243 4.199540 4.157938 5.150647 10 O 3.455873 3.596699 1.201241 2.524886 3.154266 11 C 1.345636 2.290052 1.434068 2.373672 3.539657 12 H 2.151959 3.310897 2.231563 3.430768 4.581959 6 7 8 9 10 6 C 0.000000 7 H 1.090377 0.000000 8 H 1.090138 1.783722 0.000000 9 H 1.094006 1.769539 1.769547 0.000000 10 O 4.846543 5.029507 5.574595 5.290482 0.000000 11 C 2.506882 2.646737 3.352933 3.028261 2.400213 12 H 2.821041 2.556335 3.782841 3.263653 2.836758 11 12 11 C 0.000000 12 H 1.077929 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7298741 1.9054565 1.2712124 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.4914108265 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 346.4872366237 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.553512373 A.U. after 9 cycles Convg = 0.7903D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10553623D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001330546 0.006239886 0.000038101 2 8 0.013796616 0.007879413 0.000734054 3 6 -0.001441665 -0.006796268 -0.000226407 4 6 -0.011269806 0.001811476 0.000094209 5 8 -0.005986631 0.008265489 -0.000007050 6 6 0.003342438 -0.007408464 0.000124533 7 1 -0.000349298 -0.000694318 0.000393317 8 1 0.000933148 -0.000647288 -0.000449916 9 1 0.000210595 -0.001370946 -0.000038626 10 8 0.000511186 -0.012897505 0.000028311 11 6 -0.001210917 0.005098773 -0.000608346 12 1 0.000133788 0.000519753 -0.000082179 ------------------------------------------------------------------- Cartesian Forces: Max 0.013796616 RMS 0.004834597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000150 Magnitude of corrector gradient = 0.0289919231 Magnitude of analytic gradient = 0.0290075838 Magnitude of difference = 0.0000511250 Angle between gradients (degrees)= 0.0962 Pt 26 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.284154 0.009648 -0.014014 2 8 0 -0.565895 -1.147589 -0.003469 3 6 0 0.843444 0.837889 -0.001556 4 6 0 0.839708 -0.776284 0.001665 5 8 0 1.685121 -1.595900 0.006215 6 6 0 -2.773136 -0.030573 0.013269 7 1 0 -3.157302 0.881525 -0.444368 8 1 0 -3.170587 -0.900972 -0.509048 9 1 0 -3.120671 -0.065448 1.050017 10 8 0 1.806455 1.555818 0.008387 11 6 0 -0.557748 1.142425 -0.019460 12 1 0 -0.969616 2.138484 -0.031324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.362059 0.000000 3 C 2.283159 2.434824 0.000000 4 C 2.264670 1.453828 1.614181 0.000000 5 O 3.375617 2.295245 2.575230 1.177503 0.000000 6 C 1.489775 2.473847 3.719422 3.689020 4.725077 7 H 2.110463 3.320705 4.025414 4.350100 5.457995 8 H 2.152421 2.664741 4.403820 4.044606 4.932171 9 H 2.123816 2.967783 4.199528 4.157996 5.150479 10 O 3.455866 3.596748 1.201212 2.524549 3.154053 11 C 1.345689 2.290084 1.434016 2.373768 3.539709 12 H 2.152016 3.310897 2.231506 3.430833 4.581993 6 7 8 9 10 6 C 0.000000 7 H 1.090384 0.000000 8 H 1.090127 1.783720 0.000000 9 H 1.094003 1.769544 1.769540 0.000000 10 O 4.846577 5.029765 5.574450 5.290564 0.000000 11 C 2.506978 2.646941 3.352923 3.028417 2.400234 12 H 2.821255 2.556662 3.782960 3.263993 2.836837 11 12 11 C 0.000000 12 H 1.077919 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7301934 1.9053717 1.2712117 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.4898360389 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 346.4856619203 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.553512523 A.U. after 9 cycles Convg = 0.9138D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10568398D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001345007 0.006227622 0.000036603 2 8 0.013932917 0.007879648 0.000734093 3 6 -0.001426156 -0.006820350 -0.000225796 4 6 -0.011467607 0.001804601 0.000092914 5 8 -0.005939912 0.008235605 -0.000006504 6 6 0.003311261 -0.007368694 0.000122156 7 1 -0.000348024 -0.000695549 0.000396053 8 1 0.000929159 -0.000652638 -0.000451667 9 1 0.000208395 -0.001370238 -0.000036732 10 8 0.000547406 -0.012831928 0.000028198 11 6 -0.001223980 0.005068465 -0.000607105 12 1 0.000131534 0.000523456 -0.000082214 ------------------------------------------------------------------- Cartesian Forces: Max 0.013932917 RMS 0.004847955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000115 Magnitude of corrector gradient = 0.0289966140 Magnitude of analytic gradient = 0.0290877296 Magnitude of difference = 0.0001215532 Angle between gradients (degrees)= 0.1587 Pt 26 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.284130 0.009590 -0.014016 2 8 0 -0.565673 -1.147652 -0.003480 3 6 0 0.843491 0.837854 -0.001549 4 6 0 0.839527 -0.776400 0.001660 5 8 0 1.685103 -1.595930 0.006214 6 6 0 -2.773167 -0.030416 0.013271 7 1 0 -3.157081 0.881702 -0.444521 8 1 0 -3.170886 -0.900777 -0.508897 9 1 0 -3.120728 -0.064970 1.050016 10 8 0 1.806380 1.555978 0.008386 11 6 0 -0.557752 1.142333 -0.019445 12 1 0 -0.969677 2.138373 -0.031298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.362168 0.000000 3 C 2.283188 2.434744 0.000000 4 C 2.264497 1.453425 1.614262 0.000000 5 O 3.375566 2.295003 2.575203 1.177560 0.000000 6 C 1.489825 2.474172 3.719453 3.688928 4.725151 7 H 2.110417 3.320872 4.025261 4.349857 5.457890 8 H 2.152562 2.665244 4.404028 4.044694 4.932464 9 H 2.123868 2.968225 4.199514 4.157981 5.150667 10 O 3.455874 3.596719 1.201231 2.524844 3.154240 11 C 1.345645 2.290054 1.434054 2.373683 3.539652 12 H 2.151951 3.310884 2.231549 3.430773 4.581951 6 7 8 9 10 6 C 0.000000 7 H 1.090377 0.000000 8 H 1.090123 1.783695 0.000000 9 H 1.093998 1.769506 1.769547 0.000000 10 O 4.846537 5.029485 5.574621 5.290450 0.000000 11 C 2.506886 2.646721 3.352958 3.028230 2.400207 12 H 2.821029 2.556308 3.782836 3.263584 2.836767 11 12 11 C 0.000000 12 H 1.077923 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7299092 1.9054432 1.2712104 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.4911713203 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 346.4869971266 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.553510329 A.U. after 9 cycles Convg = 0.7068D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10556076D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001336552 0.006232930 0.000036599 2 8 0.013818463 0.007879370 0.000733936 3 6 -0.001445412 -0.006807777 -0.000226015 4 6 -0.011310421 0.001823169 0.000093868 5 8 -0.005969514 0.008249546 -0.000006917 6 6 0.003336898 -0.007387183 0.000124520 7 1 -0.000350217 -0.000693623 0.000392182 8 1 0.000934283 -0.000657005 -0.000452581 9 1 0.000209466 -0.001374335 -0.000033626 10 8 0.000524090 -0.012883286 0.000028308 11 6 -0.001217689 0.005093869 -0.000607722 12 1 0.000133501 0.000524326 -0.000082553 ------------------------------------------------------------------- Cartesian Forces: Max 0.013818463 RMS 0.004835977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000306 Magnitude of corrector gradient = 0.0290450551 Magnitude of analytic gradient = 0.0290158602 Magnitude of difference = 0.0000726837 Angle between gradients (degrees)= 0.1314 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002035335 Current lowest Hessian eigenvalue = 0.0000386593 Pt 26 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17059 NET REACTION COORDINATE UP TO THIS POINT = 4.44878 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282877 0.015411 -0.013983 2 8 0 -0.555258 -1.141766 -0.002933 3 6 0 0.842165 0.831468 -0.001759 4 6 0 0.828851 -0.774727 0.001746 5 8 0 1.680646 -1.589739 0.006206 6 6 0 -2.770069 -0.037336 0.013384 7 1 0 -3.160958 0.874042 -0.440137 8 1 0 -3.160597 -0.907984 -0.513899 9 1 0 -3.118441 -0.080167 1.049606 10 8 0 1.806757 1.546973 0.008408 11 6 0 -0.558897 1.147071 -0.020012 12 1 0 -0.968225 2.144118 -0.032205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366971 0.000000 3 C 2.276379 2.417942 0.000000 4 C 2.254764 1.431956 1.606254 0.000000 5 O 3.370368 2.280357 2.562295 1.178905 0.000000 6 C 1.488379 2.474959 3.715278 3.673705 4.713690 7 H 2.108564 3.323297 4.027280 4.339618 5.450740 8 H 2.151373 2.665246 4.394325 4.024841 4.916598 9 H 2.123594 2.967278 4.197958 4.142649 5.137969 10 O 3.448481 3.578905 1.201036 2.519253 3.139246 11 C 1.343443 2.288903 1.436285 2.370575 3.536434 12 H 2.151913 3.311862 2.236402 3.427870 4.578174 6 7 8 9 10 6 C 0.000000 7 H 1.090452 0.000000 8 H 1.090214 1.783551 0.000000 9 H 1.094053 1.769649 1.769635 0.000000 10 O 4.843284 5.033113 5.565450 5.290487 0.000000 11 C 2.508629 2.649863 3.352017 3.033392 2.399385 12 H 2.829746 2.566628 3.788647 3.277375 2.838796 11 12 11 C 0.000000 12 H 1.077869 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7559218 1.9119780 1.2771409 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2344826748 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 347.2303098060 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.554749241 A.U. after 13 cycles Convg = 0.5738D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10222536D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739507 0.005445679 0.000055071 2 8 0.008130408 0.006846574 0.000715968 3 6 -0.001529799 -0.004948275 -0.000240736 4 6 -0.006850323 0.002390250 0.000116468 5 8 -0.004668334 0.007067654 0.000005821 6 6 0.002894795 -0.007166847 0.000088706 7 1 -0.000397485 -0.000736752 0.000428132 8 1 0.000943445 -0.000611300 -0.000436550 9 1 0.000234989 -0.001392134 -0.000071937 10 8 0.001227937 -0.012244554 0.000032449 11 6 -0.000867694 0.004847369 -0.000611205 12 1 0.000142553 0.000502337 -0.000082188 ------------------------------------------------------------------- Cartesian Forces: Max 0.012244554 RMS 0.003856483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.283002 0.015586 -0.013972 2 8 0 -0.556275 -1.141595 -0.002890 3 6 0 0.842000 0.831685 -0.001785 4 6 0 0.829723 -0.774296 0.001764 5 8 0 1.680740 -1.589656 0.006213 6 6 0 -2.769973 -0.037844 0.013378 7 1 0 -3.161749 0.873293 -0.439578 8 1 0 -3.159456 -0.908647 -0.514425 9 1 0 -3.118148 -0.081920 1.049561 10 8 0 1.807033 1.546417 0.008409 11 6 0 -0.558853 1.147384 -0.020064 12 1 0 -0.967972 2.144558 -0.032304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366500 0.000000 3 C 2.276357 2.418472 0.000000 4 C 2.255609 1.433849 1.606032 0.000000 5 O 3.370605 2.281464 2.562507 1.178584 0.000000 6 C 1.488182 2.473660 3.715193 3.674277 4.713493 7 H 2.108671 3.322494 4.027828 4.340643 5.451105 8 H 2.150753 2.663172 4.393541 4.024681 4.915519 9 H 2.123293 2.965428 4.197949 4.142820 5.137234 10 O 3.448516 3.579212 1.200931 2.518112 3.138616 11 C 1.343650 2.289044 1.436102 2.370965 3.536644 12 H 2.152232 3.311972 2.236194 3.428203 4.578374 6 7 8 9 10 6 C 0.000000 7 H 1.090333 0.000000 8 H 1.090216 1.783512 0.000000 9 H 1.094004 1.769708 1.769530 0.000000 10 O 4.843438 5.034142 5.564774 5.290831 0.000000 11 C 2.508971 2.650695 3.351834 3.034020 2.399470 12 H 2.830578 2.568005 3.789077 3.278856 2.839028 11 12 11 C 0.000000 12 H 1.077907 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7568151 1.9116445 1.2770951 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2227451127 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 347.2185726087 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.554759636 A.U. after 11 cycles Convg = 0.2998D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10296808D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000820627 0.005435105 0.000053323 2 8 0.008733809 0.006893861 0.000717678 3 6 -0.001485369 -0.005055080 -0.000240417 4 6 -0.007725634 0.002378207 0.000111943 5 8 -0.004473429 0.006935328 0.000007623 6 6 0.002843883 -0.007174694 0.000077607 7 1 -0.000421361 -0.000664567 0.000411238 8 1 0.000915975 -0.000604151 -0.000437322 9 1 0.000211392 -0.001372212 -0.000044574 10 8 0.001358146 -0.012012548 0.000032505 11 6 -0.000924375 0.004775850 -0.000609671 12 1 0.000146337 0.000464901 -0.000079933 ------------------------------------------------------------------- Cartesian Forces: Max 0.012012548 RMS 0.003908422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016536 Magnitude of corrector gradient = 0.0233495275 Magnitude of analytic gradient = 0.0234505340 Magnitude of difference = 0.0007492848 Angle between gradients (degrees)= 1.8180 Pt 27 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.283093 0.015672 -0.013965 2 8 0 -0.556969 -1.141500 -0.002861 3 6 0 0.841908 0.831877 -0.001802 4 6 0 0.830238 -0.774023 0.001775 5 8 0 1.680866 -1.589631 0.006216 6 6 0 -2.769950 -0.038179 0.013368 7 1 0 -3.162215 0.873004 -0.439256 8 1 0 -3.159045 -0.908912 -0.514685 9 1 0 -3.118051 -0.082704 1.049551 10 8 0 1.807267 1.546100 0.008411 11 6 0 -0.558827 1.147556 -0.020098 12 1 0 -0.967881 2.144683 -0.032341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366172 0.000000 3 C 2.276394 2.418900 0.000000 4 C 2.256111 1.435063 1.605947 0.000000 5 O 3.370824 2.282282 2.562736 1.178474 0.000000 6 C 1.488082 2.472824 3.715204 3.674636 4.713471 7 H 2.108789 3.322044 4.028159 4.341301 5.451463 8 H 2.150528 2.662116 4.393293 4.024836 4.915227 9 H 2.123162 2.964415 4.197985 4.143035 5.137020 10 O 3.448628 3.579515 1.200890 2.517459 3.138278 11 C 1.343786 2.289121 1.435982 2.371170 3.536821 12 H 2.152298 3.311905 2.236008 3.428301 4.578477 6 7 8 9 10 6 C 0.000000 7 H 1.090412 0.000000 8 H 1.090142 1.783515 0.000000 9 H 1.093998 1.769711 1.769501 0.000000 10 O 4.843642 5.034800 5.564617 5.291099 0.000000 11 C 2.509214 2.651171 3.351837 3.034356 2.399593 12 H 2.830977 2.568628 3.789234 3.279478 2.839262 11 12 11 C 0.000000 12 H 1.077840 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7572962 1.9113422 1.2770156 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2090138636 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 347.2048415425 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.554759467 A.U. after 10 cycles Convg = 0.5675D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10346701D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000855178 0.005416766 0.000047108 2 8 0.009147850 0.006909852 0.000717766 3 6 -0.001433538 -0.005131216 -0.000237944 4 6 -0.008144457 0.002270552 0.000109149 5 8 -0.004487111 0.006963967 0.000008259 6 6 0.002781346 -0.007014311 0.000075735 7 1 -0.000401404 -0.000701436 0.000429612 8 1 0.000900873 -0.000642831 -0.000455488 9 1 0.000208102 -0.001375799 -0.000039488 10 8 0.001390883 -0.011892863 0.000031503 11 6 -0.000947245 0.004691977 -0.000605218 12 1 0.000129523 0.000505342 -0.000080995 ------------------------------------------------------------------- Cartesian Forces: Max 0.011892863 RMS 0.003939379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002860 Magnitude of corrector gradient = 0.0232433514 Magnitude of analytic gradient = 0.0236362735 Magnitude of difference = 0.0006181817 Angle between gradients (degrees)= 1.1666 Pt 27 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.283024 0.015572 -0.013970 2 8 0 -0.556389 -1.141592 -0.002886 3 6 0 0.841992 0.831778 -0.001788 4 6 0 0.829765 -0.774286 0.001766 5 8 0 1.680792 -1.589689 0.006214 6 6 0 -2.769997 -0.037846 0.013375 7 1 0 -3.161695 0.873291 -0.439620 8 1 0 -3.159630 -0.908561 -0.514342 9 1 0 -3.118136 -0.081689 1.049542 10 8 0 1.807095 1.546403 0.008409 11 6 0 -0.558853 1.147389 -0.020068 12 1 0 -0.968018 2.144524 -0.032290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366437 0.000000 3 C 2.276408 2.418607 0.000000 4 C 2.255660 1.434001 1.606115 0.000000 5 O 3.370678 2.281634 2.562646 1.178621 0.000000 6 C 1.488183 2.473576 3.715230 3.674339 4.713575 7 H 2.108617 3.322364 4.027770 4.340631 5.451120 8 H 2.150825 2.663223 4.393686 4.024882 4.915750 9 H 2.123241 2.965391 4.197896 4.142879 5.137344 10 O 3.448591 3.579316 1.200923 2.518098 3.138636 11 C 1.343678 2.289047 1.436075 2.370985 3.536707 12 H 2.152209 3.311928 2.236151 3.428212 4.578431 6 7 8 9 10 6 C 0.000000 7 H 1.090322 0.000000 8 H 1.090159 1.783419 0.000000 9 H 1.093967 1.769601 1.769513 0.000000 10 O 4.843515 5.034151 5.564933 5.290797 0.000000 11 C 2.508995 2.650649 3.351907 3.033913 2.399527 12 H 2.830539 2.567912 3.789046 3.278627 2.839129 11 12 11 C 0.000000 12 H 1.077889 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7567567 1.9115594 1.2770498 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2171600015 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 347.2129875113 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.554754534 A.U. after 10 cycles Convg = 0.5339D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10304129D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000827944 0.005437792 0.000046559 2 8 0.008799642 0.006880589 0.000717517 3 6 -0.001474472 -0.005105875 -0.000238727 4 6 -0.007703202 0.002329413 0.000111644 5 8 -0.004553413 0.006999637 0.000007361 6 6 0.002856454 -0.007118535 0.000079354 7 1 -0.000426160 -0.000655505 0.000404610 8 1 0.000915503 -0.000638838 -0.000449693 9 1 0.000202982 -0.001381948 -0.000022043 10 8 0.001348335 -0.011996047 0.000031908 11 6 -0.000936145 0.004771104 -0.000607251 12 1 0.000142532 0.000478214 -0.000081237 ------------------------------------------------------------------- Cartesian Forces: Max 0.011996047 RMS 0.003913503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003841 Magnitude of corrector gradient = 0.0236437546 Magnitude of analytic gradient = 0.0234810185 Magnitude of difference = 0.0004722874 Angle between gradients (degrees)= 1.0781 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0010748840 Current lowest Hessian eigenvalue = 0.0002772584 Pt 27 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.283035 0.015576 -0.013968 2 8 0 -0.556539 -1.141609 -0.002886 3 6 0 0.841977 0.831809 -0.001789 4 6 0 0.829931 -0.774243 0.001767 5 8 0 1.680811 -1.589714 0.006214 6 6 0 -2.769974 -0.037915 0.013373 7 1 0 -3.161953 0.873202 -0.439473 8 1 0 -3.159236 -0.908706 -0.514528 9 1 0 -3.118085 -0.082262 1.049550 10 8 0 1.807091 1.546400 0.008410 11 6 0 -0.558839 1.147407 -0.020070 12 1 0 -0.967919 2.144568 -0.032318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366381 0.000000 3 C 2.276413 2.418724 0.000000 4 C 2.255811 1.434321 1.606101 0.000000 5 O 3.370718 2.281801 2.562709 1.178563 0.000000 6 C 1.488153 2.473398 3.715217 3.674456 4.713557 7 H 2.108770 3.322387 4.027994 4.340956 5.451326 8 H 2.150579 2.662716 4.393404 4.024686 4.915384 9 H 2.123218 2.965022 4.197968 4.142887 5.137155 10 O 3.448593 3.579422 1.200912 2.517989 3.138656 11 C 1.343703 2.289081 1.436044 2.371054 3.536743 12 H 2.152264 3.311957 2.236066 3.428248 4.578441 6 7 8 9 10 6 C 0.000000 7 H 1.090345 0.000000 8 H 1.090175 1.783490 0.000000 9 H 1.093988 1.769753 1.769475 0.000000 10 O 4.843511 5.034401 5.564658 5.290924 0.000000 11 C 2.509029 2.650904 3.351739 3.034125 2.399506 12 H 2.830676 2.568255 3.789048 3.279090 2.839039 11 12 11 C 0.000000 12 H 1.077881 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7567024 1.9115300 1.2770309 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2135191310 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 347.2093466725 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.554753148 A.U. after 9 cycles Convg = 0.6948D-08 -V/T = 2.0033 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10313484D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000840332 0.005446954 0.000050228 2 8 0.008890020 0.006907297 0.000718569 3 6 -0.001469699 -0.005112985 -0.000239945 4 6 -0.007851689 0.002333438 0.000111226 5 8 -0.004510652 0.006973107 0.000007553 6 6 0.002840497 -0.007145628 0.000075632 7 1 -0.000412568 -0.000667705 0.000418685 8 1 0.000898296 -0.000624814 -0.000449771 9 1 0.000203402 -0.001367018 -0.000035977 10 8 0.001369231 -0.011974908 0.000032274 11 6 -0.000932153 0.004752332 -0.000608783 12 1 0.000134982 0.000479930 -0.000079691 ------------------------------------------------------------------- Cartesian Forces: Max 0.011974908 RMS 0.003925218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000215 Magnitude of corrector gradient = 0.0234750567 Magnitude of analytic gradient = 0.0235513096 Magnitude of difference = 0.0001309066 Angle between gradients (degrees)= 0.2593 Pt 27 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16913 NET REACTION COORDINATE UP TO THIS POINT = 4.61791 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282087 0.021731 -0.013918 2 8 0 -0.548314 -1.135345 -0.002234 3 6 0 0.840350 0.825975 -0.002058 4 6 0 0.820864 -0.771663 0.001891 5 8 0 1.676698 -1.583315 0.006218 6 6 0 -2.766809 -0.045943 0.013463 7 1 0 -3.167393 0.864220 -0.433965 8 1 0 -3.147293 -0.917111 -0.520448 9 1 0 -3.115383 -0.100442 1.049086 10 8 0 1.808279 1.536215 0.008440 11 6 0 -0.559920 1.152770 -0.020758 12 1 0 -0.966148 2.151029 -0.033384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370177 0.000000 3 C 2.269733 2.403157 0.000000 4 C 2.247694 1.416662 1.597762 0.000000 5 O 3.366153 2.269676 2.550338 1.179512 0.000000 6 C 1.486515 2.471590 3.711075 3.660355 4.701948 7 H 2.107274 3.323285 4.031130 4.332699 5.445127 8 H 2.148718 2.659109 4.382736 4.005030 4.898173 9 H 2.122705 2.960766 4.196543 4.128098 5.123527 10 O 3.441588 3.562426 1.200599 2.510246 3.122305 11 C 1.341946 2.288219 1.438020 2.368654 3.534027 12 H 2.152698 3.312976 2.240577 3.425900 4.575099 6 7 8 9 10 6 C 0.000000 7 H 1.090439 0.000000 8 H 1.090304 1.783542 0.000000 9 H 1.094069 1.769949 1.769577 0.000000 10 O 4.840938 5.040299 5.554838 5.291884 0.000000 11 C 2.511661 2.655733 3.350909 3.040640 2.399219 12 H 2.840997 2.581051 3.795801 3.295463 2.842040 11 12 11 C 0.000000 12 H 1.077823 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7847885 1.9171045 1.2827625 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9236420596 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 347.9194715468 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.555761069 A.U. after 13 cycles Convg = 0.5183D-08 -V/T = 2.0032 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10143142D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.44D-01 1.43D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 6.33D-02 7.82D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 2.06D-03 1.72D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 3.19D-05 1.14D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 4.00D-07 1.13D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 18 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 2.43D-09 7.85D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.41D-11 6.72D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 185 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226740 0.004572467 0.000070436 2 8 0.003539588 0.005699831 0.000698014 3 6 -0.001395119 -0.003188605 -0.000251945 4 6 -0.003871094 0.002706898 0.000127581 5 8 -0.003127734 0.005787839 0.000022267 6 6 0.002281210 -0.006717304 0.000033415 7 1 -0.000457691 -0.000715518 0.000455276 8 1 0.000895863 -0.000548562 -0.000422246 9 1 0.000233145 -0.001371724 -0.000086408 10 8 0.002120255 -0.011009951 0.000033510 11 6 -0.000589908 0.004339731 -0.000600985 12 1 0.000144744 0.000444898 -0.000078914 ------------------------------------------------------------------- Cartesian Forces: Max 0.011009951 RMS 0.003092196 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= -0.0001520683 Current lowest Hessian eigenvalue = 0.0002361723 Pt 28 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.282274 0.021849 -0.013904 2 8 0 -0.549633 -1.135240 -0.002182 3 6 0 0.840226 0.826386 -0.002090 4 6 0 0.821839 -0.771229 0.001911 5 8 0 1.676930 -1.583290 0.006228 6 6 0 -2.766790 -0.046452 0.013446 7 1 0 -3.168294 0.863513 -0.433290 8 1 0 -3.146349 -0.917612 -0.520990 9 1 0 -3.115103 -0.102141 1.049006 10 8 0 1.808698 1.535727 0.008439 11 6 0 -0.559853 1.153035 -0.020817 12 1 0 -0.965931 2.151358 -0.033475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369582 0.000000 3 C 2.269895 2.404098 0.000000 4 C 2.248669 1.418963 1.597727 0.000000 5 O 3.366565 2.271212 2.550820 1.179255 0.000000 6 C 1.486338 2.470119 3.711152 3.661105 4.701975 7 H 2.107453 3.322387 4.031817 4.333929 5.445752 8 H 2.148139 2.656964 4.382188 4.005167 4.897459 9 H 2.122360 2.958703 4.196617 4.128389 5.122965 10 O 3.441865 3.563131 1.200505 2.509180 3.121800 11 C 1.342207 2.288374 1.437801 2.369046 3.534318 12 H 2.152966 3.313006 2.240254 3.426206 4.575356 6 7 8 9 10 6 C 0.000000 7 H 1.090328 0.000000 8 H 1.090233 1.783418 0.000000 9 H 1.093987 1.769892 1.769423 0.000000 10 O 4.841322 5.041571 5.554427 5.292372 0.000000 11 C 2.512073 2.656674 3.350778 3.041264 2.399447 12 H 2.841771 2.582402 3.796113 3.296810 2.842415 11 12 11 C 0.000000 12 H 1.077826 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7854232 1.9165349 1.2825792 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8939030078 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 347.8897329245 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.555774224 A.U. after 11 cycles Convg = 0.2954D-08 -V/T = 2.0032 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10229038D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323474 0.004579158 0.000059501 2 8 0.004419399 0.005772660 0.000700067 3 6 -0.001336438 -0.003391427 -0.000249416 4 6 -0.004802439 0.002571160 0.000122809 5 8 -0.003104912 0.005775611 0.000023498 6 6 0.002214403 -0.006654924 0.000031218 7 1 -0.000472570 -0.000644402 0.000434040 8 1 0.000865394 -0.000581339 -0.000441684 9 1 0.000205159 -0.001362735 -0.000037221 10 8 0.002209444 -0.010777889 0.000032524 11 6 -0.000656548 0.004282786 -0.000597080 12 1 0.000135633 0.000431342 -0.000078256 ------------------------------------------------------------------- Cartesian Forces: Max 0.010777889 RMS 0.003136026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000007313 Magnitude of corrector gradient = 0.0188391782 Magnitude of analytic gradient = 0.0188161572 Magnitude of difference = 0.0003080492 Angle between gradients (degrees)= 0.9348 Pt 28 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.282424 0.021892 -0.013896 2 8 0 -0.550625 -1.135210 -0.002144 3 6 0 0.840168 0.826723 -0.002113 4 6 0 0.822546 -0.770936 0.001924 5 8 0 1.677142 -1.583281 0.006234 6 6 0 -2.766838 -0.046793 0.013431 7 1 0 -3.168827 0.863228 -0.432915 8 1 0 -3.146043 -0.917856 -0.521294 9 1 0 -3.115001 -0.102946 1.049015 10 8 0 1.809048 1.535433 0.008441 11 6 0 -0.559802 1.153189 -0.020858 12 1 0 -0.965885 2.151453 -0.033514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369143 0.000000 3 C 2.270085 2.404887 0.000000 4 C 2.249383 1.420672 1.597761 0.000000 5 O 3.366899 2.272396 2.551217 1.179091 0.000000 6 C 1.486254 2.469108 3.711302 3.661720 4.702106 7 H 2.107591 3.321791 4.032240 4.334816 5.446252 8 H 2.147942 2.655739 4.382120 4.005626 4.897365 9 H 2.122192 2.957453 4.196726 4.128787 5.122832 10 O 3.442165 3.563776 1.200462 2.508499 3.121503 11 C 1.342410 2.288493 1.437653 2.369316 3.534532 12 H 2.153048 3.312941 2.240028 3.426383 4.575523 6 7 8 9 10 6 C 0.000000 7 H 1.090393 0.000000 8 H 1.090173 1.783420 0.000000 9 H 1.093985 1.769888 1.769438 0.000000 10 O 4.841714 5.042409 5.554473 5.292762 0.000000 11 C 2.512398 2.657232 3.350866 3.041635 2.399670 12 H 2.842168 2.583021 3.796271 3.297405 2.842797 11 12 11 C 0.000000 12 H 1.077774 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7857573 1.9160246 1.2823891 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8653068354 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 347.8611369748 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.555774393 A.U. after 11 cycles Convg = 0.2746D-08 -V/T = 2.0032 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10291028D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392102 0.004565986 0.000048619 2 8 0.005067941 0.005828224 0.000700162 3 6 -0.001293593 -0.003533554 -0.000245543 4 6 -0.005437042 0.002458527 0.000119267 5 8 -0.003129692 0.005794726 0.000024152 6 6 0.002154986 -0.006483817 0.000032846 7 1 -0.000456894 -0.000672717 0.000448956 8 1 0.000857559 -0.000613492 -0.000452195 9 1 0.000198483 -0.001368277 -0.000036073 10 8 0.002224028 -0.010643510 0.000030715 11 6 -0.000702457 0.004203913 -0.000591246 12 1 0.000124578 0.000463991 -0.000079659 ------------------------------------------------------------------- Cartesian Forces: Max 0.010643510 RMS 0.003171586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000007414 Magnitude of corrector gradient = 0.0185847385 Magnitude of analytic gradient = 0.0190295137 Magnitude of difference = 0.0008410996 Angle between gradients (degrees)= 2.1751 Pt 28 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.282314 0.021814 -0.013901 2 8 0 -0.549819 -1.135271 -0.002177 3 6 0 0.840242 0.826518 -0.002093 4 6 0 0.821939 -0.771227 0.001912 5 8 0 1.677008 -1.583341 0.006229 6 6 0 -2.766850 -0.046454 0.013442 7 1 0 -3.168376 0.863450 -0.433257 8 1 0 -3.146343 -0.917603 -0.521013 9 1 0 -3.115061 -0.102214 1.048996 10 8 0 1.808783 1.535756 0.008440 11 6 0 -0.559844 1.153024 -0.020821 12 1 0 -0.965947 2.151348 -0.033478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369501 0.000000 3 C 2.270007 2.404347 0.000000 4 C 2.248788 1.419248 1.597855 0.000000 5 O 3.366677 2.271474 2.551013 1.179275 0.000000 6 C 1.486356 2.470019 3.711258 3.661262 4.702122 7 H 2.107473 3.322282 4.031908 4.334069 5.445887 8 H 2.148086 2.656786 4.382248 4.005265 4.897541 9 H 2.122285 2.958486 4.196636 4.128430 5.122990 10 O 3.442006 3.563355 1.200500 2.509198 3.121880 11 C 1.342255 2.288393 1.437775 2.369089 3.534393 12 H 2.152995 3.313006 2.240197 3.426257 4.575445 6 7 8 9 10 6 C 0.000000 7 H 1.090271 0.000000 8 H 1.090210 1.783351 0.000000 9 H 1.093953 1.769866 1.769398 0.000000 10 O 4.841470 5.041746 5.554509 5.292442 0.000000 11 C 2.512130 2.656764 3.350772 3.041261 2.399528 12 H 2.841793 2.582478 3.796088 3.296814 2.842506 11 12 11 C 0.000000 12 H 1.077837 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7852392 1.9163892 1.2824926 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8829430499 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 347.8787729970 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.555769014 A.U. after 10 cycles Convg = 0.6120D-08 -V/T = 2.0032 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10237494D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341357 0.004604183 0.000053924 2 8 0.004535100 0.005776152 0.000700543 3 6 -0.001334523 -0.003457440 -0.000248469 4 6 -0.004830736 0.002529771 0.000122776 5 8 -0.003184463 0.005833935 0.000023139 6 6 0.002254453 -0.006669893 0.000033088 7 1 -0.000483904 -0.000611001 0.000422678 8 1 0.000857591 -0.000593995 -0.000446225 9 1 0.000190824 -0.001361746 -0.000019004 10 8 0.002191359 -0.010766384 0.000031907 11 6 -0.000672584 0.004291977 -0.000596105 12 1 0.000135527 0.000424442 -0.000078252 ------------------------------------------------------------------- Cartesian Forces: Max 0.010766384 RMS 0.003149738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006777 Magnitude of corrector gradient = 0.0190826727 Magnitude of analytic gradient = 0.0188984286 Magnitude of difference = 0.0006642895 Angle between gradients (degrees)= 1.9257 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0013535771 Current lowest Hessian eigenvalue = 0.0003573495 Pt 28 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.282335 0.021809 -0.013897 2 8 0 -0.550068 -1.135308 -0.002179 3 6 0 0.840225 0.826582 -0.002095 4 6 0 0.822203 -0.771168 0.001914 5 8 0 1.677049 -1.583386 0.006229 6 6 0 -2.766823 -0.046546 0.013437 7 1 0 -3.168708 0.863360 -0.433032 8 1 0 -3.145920 -0.917744 -0.521260 9 1 0 -3.114997 -0.102909 1.049002 10 8 0 1.808782 1.535768 0.008440 11 6 0 -0.559819 1.153037 -0.020822 12 1 0 -0.965842 2.151380 -0.033506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369405 0.000000 3 C 2.270035 2.404564 0.000000 4 C 2.249031 1.419769 1.597857 0.000000 5 O 3.366751 2.271761 2.551135 1.179186 0.000000 6 C 1.486312 2.469746 3.711251 3.661463 4.702119 7 H 2.107673 3.322285 4.032195 4.334539 5.446180 8 H 2.147818 2.656167 4.381958 4.005146 4.897178 9 H 2.122254 2.957987 4.196730 4.128500 5.122782 10 O 3.442031 3.563557 1.200483 2.509051 3.121936 11 C 1.342295 2.288442 1.437722 2.369191 3.534448 12 H 2.153051 3.313030 2.240079 3.426317 4.575471 6 7 8 9 10 6 C 0.000000 7 H 1.090310 0.000000 8 H 1.090230 1.783433 0.000000 9 H 1.093982 1.770024 1.769360 0.000000 10 O 4.841477 5.042067 5.554221 5.292602 0.000000 11 C 2.512178 2.657091 3.350595 3.041523 2.399502 12 H 2.841938 2.582873 3.796072 3.297349 2.842407 11 12 11 C 0.000000 12 H 1.077824 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7851146 1.9163231 1.2824492 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8756030075 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 347.8714330055 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.555767640 A.U. after 9 cycles Convg = 0.7602D-08 -V/T = 2.0032 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10252404D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362952 0.004606404 0.000056279 2 8 0.004708165 0.005821057 0.000701922 3 6 -0.001328794 -0.003478304 -0.000249519 4 6 -0.005081699 0.002531440 0.000121851 5 8 -0.003126867 0.005797124 0.000023425 6 6 0.002220276 -0.006685120 0.000030596 7 1 -0.000462713 -0.000630850 0.000439879 8 1 0.000841145 -0.000578802 -0.000445480 9 1 0.000193613 -0.001346618 -0.000037274 10 8 0.002220806 -0.010734708 0.000032271 11 6 -0.000674506 0.004269193 -0.000597288 12 1 0.000127624 0.000429184 -0.000076662 ------------------------------------------------------------------- Cartesian Forces: Max 0.010734708 RMS 0.003163977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000654 Magnitude of corrector gradient = 0.0188860059 Magnitude of analytic gradient = 0.0189838637 Magnitude of difference = 0.0002237216 Angle between gradients (degrees)= 0.6088 Pt 28 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16840 NET REACTION COORDINATE UP TO THIS POINT = 4.78632 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281816 0.028136 -0.013829 2 8 0 -0.544445 -1.128879 -0.001408 3 6 0 0.838447 0.821687 -0.002431 4 6 0 0.814825 -0.767812 0.002075 5 8 0 1.673519 -1.576871 0.006246 6 6 0 -2.763813 -0.055622 0.013486 7 1 0 -3.175984 0.853127 -0.426222 8 1 0 -3.132536 -0.927137 -0.528213 9 1 0 -3.111910 -0.124246 1.048459 10 8 0 1.811058 1.524666 0.008481 11 6 0 -0.560807 1.158880 -0.021638 12 1 0 -0.963867 2.158340 -0.034735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372061 0.000000 3 C 2.263928 2.391046 0.000000 4 C 2.242698 1.406413 1.589682 0.000000 5 O 3.363102 2.262768 2.539784 1.179809 0.000000 6 C 1.484613 2.465299 3.707588 3.648836 4.690860 7 H 2.106787 3.321718 4.036861 4.328677 5.441471 8 H 2.145297 2.648856 4.370760 3.986007 4.879136 9 H 2.121538 2.950150 4.195770 4.114408 5.108489 10 O 3.435982 3.548210 1.200113 2.499596 3.104586 11 C 1.341081 2.287907 1.439437 2.367503 3.532326 12 H 2.153903 3.314036 2.244108 3.424540 4.572668 6 7 8 9 10 6 C 0.000000 7 H 1.090437 0.000000 8 H 1.090383 1.783713 0.000000 9 H 1.094098 1.770324 1.769451 0.000000 10 O 4.840122 5.050794 5.544231 5.294911 0.000000 11 C 2.515847 2.663893 3.349907 3.049533 2.400093 12 H 2.853727 2.598135 3.803527 3.316263 2.846686 11 12 11 C 0.000000 12 H 1.077752 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8144904 1.9204768 1.2876768 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5113843292 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 348.5072170382 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.556597914 A.U. after 13 cycles Convg = 0.4316D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10272964D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188801 0.003739608 0.000074420 2 8 0.000434159 0.004571774 0.000681401 3 6 -0.001064653 -0.001708654 -0.000256725 4 6 -0.002006144 0.002575695 0.000130575 5 8 -0.001920713 0.004728301 0.000039305 6 6 0.001546381 -0.006053477 -0.000006847 7 1 -0.000488296 -0.000692664 0.000480464 8 1 0.000821097 -0.000472182 -0.000411170 9 1 0.000228808 -0.001334163 -0.000105705 10 8 0.002890172 -0.009486231 0.000028445 11 6 -0.000375650 0.003742582 -0.000578088 12 1 0.000123639 0.000389410 -0.000076074 ------------------------------------------------------------------- Cartesian Forces: Max 0.009486231 RMS 0.002540309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.282080 0.028166 -0.013813 2 8 0 -0.546086 -1.128912 -0.001345 3 6 0 0.838427 0.822330 -0.002471 4 6 0 0.815945 -0.767447 0.002100 5 8 0 1.673872 -1.576935 0.006267 6 6 0 -2.763939 -0.056048 0.013462 7 1 0 -3.177132 0.852471 -0.425342 8 1 0 -3.131624 -0.927491 -0.528913 9 1 0 -3.111618 -0.126245 1.048358 10 8 0 1.811626 1.524357 0.008473 11 6 0 -0.560697 1.159067 -0.021702 12 1 0 -0.963681 2.158579 -0.034847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371376 0.000000 3 C 2.264371 2.392534 0.000000 4 C 2.243872 1.409183 1.589942 0.000000 5 O 3.363689 2.264729 2.540574 1.179545 0.000000 6 C 1.484501 2.463763 3.707943 3.649902 4.691195 7 H 2.107145 3.320852 4.037877 4.330301 5.442476 8 H 2.144626 2.646489 4.370391 3.986338 4.878626 9 H 2.121146 2.947740 4.196056 4.114796 5.107971 10 O 3.436582 3.549470 1.200032 2.498757 3.104351 11 C 1.341414 2.288116 1.439205 2.367946 3.532675 12 H 2.154177 3.314076 2.243703 3.424918 4.573012 6 7 8 9 10 6 C 0.000000 7 H 1.090268 0.000000 8 H 1.090310 1.783553 0.000000 9 H 1.093991 1.770302 1.769231 0.000000 10 O 4.840815 5.052458 5.544011 5.295675 0.000000 11 C 2.516349 2.665081 3.349724 3.050287 2.400471 12 H 2.854441 2.599571 3.803670 3.317738 2.847181 11 12 11 C 0.000000 12 H 1.077772 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8145635 1.9196209 1.2872989 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4571553410 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 348.4529885448 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.556611737 A.U. after 11 cycles Convg = 0.3225D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10356069D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050700 0.003789362 0.000058587 2 8 0.001584135 0.004704398 0.000683807 3 6 -0.001046037 -0.002026308 -0.000253208 4 6 -0.003096925 0.002429224 0.000126194 5 8 -0.001984749 0.004754755 0.000039822 6 6 0.001563502 -0.006035231 -0.000005448 7 1 -0.000504618 -0.000587189 0.000450701 8 1 0.000779400 -0.000507083 -0.000434924 9 1 0.000187175 -0.001316305 -0.000043599 10 8 0.002915180 -0.009279109 0.000026158 11 6 -0.000462406 0.003703444 -0.000573570 12 1 0.000116044 0.000370043 -0.000074521 ------------------------------------------------------------------- Cartesian Forces: Max 0.009279109 RMS 0.002572850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000012785 Magnitude of corrector gradient = 0.0154202201 Magnitude of analytic gradient = 0.0154370984 Magnitude of difference = 0.0004445490 Angle between gradients (degrees)= 1.6497 Pt 29 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.282234 0.028132 -0.013809 2 8 0 -0.546946 -1.128975 -0.001310 3 6 0 0.838457 0.822730 -0.002491 4 6 0 0.816463 -0.767307 0.002110 5 8 0 1.674116 -1.576987 0.006274 6 6 0 -2.764072 -0.056280 0.013445 7 1 0 -3.177646 0.852357 -0.424887 8 1 0 -3.131511 -0.927528 -0.529271 9 1 0 -3.111591 -0.127011 1.048342 10 8 0 1.811994 1.524287 0.008473 11 6 0 -0.560647 1.159115 -0.021736 12 1 0 -0.963711 2.158544 -0.034879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371022 0.000000 3 C 2.264696 2.393428 0.000000 4 C 2.244438 1.410567 1.590196 0.000000 5 O 3.364047 2.265808 2.541072 1.179478 0.000000 6 C 1.484490 2.463035 3.708251 3.650468 4.691494 7 H 2.107349 3.320493 4.038363 4.331113 5.443088 8 H 2.144484 2.645619 4.370532 3.986795 4.878796 9 H 2.121033 2.946711 4.196324 4.115117 5.107967 10 O 3.437037 3.550281 1.200032 2.498505 3.104338 11 C 1.341593 2.288222 1.439103 2.368143 3.532874 12 H 2.154195 3.314001 2.243492 3.425054 4.573184 6 7 8 9 10 6 C 0.000000 7 H 1.090321 0.000000 8 H 1.090241 1.783540 0.000000 9 H 1.093977 1.770291 1.769206 0.000000 10 O 4.841343 5.053295 5.544259 5.296206 0.000000 11 C 2.516645 2.665579 3.349778 3.050656 2.400769 12 H 2.854659 2.599949 3.803632 3.318210 2.847578 11 12 11 C 0.000000 12 H 1.077726 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8144081 1.9190641 1.2870305 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4204973658 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 348.4163307397 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.556611419 A.U. after 10 cycles Convg = 0.4564D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10397820D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011622 0.003802794 0.000048480 2 8 0.002174869 0.004763284 0.000683355 3 6 -0.001014114 -0.002200650 -0.000248934 4 6 -0.003522799 0.002322075 0.000124042 5 8 -0.002119000 0.004837155 0.000039828 6 6 0.001551286 -0.005894290 -0.000000808 7 1 -0.000484209 -0.000609944 0.000461455 8 1 0.000768007 -0.000544236 -0.000451697 9 1 0.000179515 -0.001320799 -0.000034703 10 8 0.002850481 -0.009223055 0.000023589 11 6 -0.000499149 0.003665265 -0.000568734 12 1 0.000103491 0.000402401 -0.000075873 ------------------------------------------------------------------- Cartesian Forces: Max 0.009223055 RMS 0.002593810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000833 Magnitude of corrector gradient = 0.0153322164 Magnitude of analytic gradient = 0.0155628570 Magnitude of difference = 0.0003898338 Angle between gradients (degrees)= 1.1658 Pt 29 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.282127 0.028101 -0.013810 2 8 0 -0.546353 -1.128992 -0.001344 3 6 0 0.838457 0.822484 -0.002473 4 6 0 0.816135 -0.767451 0.002101 5 8 0 1.673976 -1.577015 0.006268 6 6 0 -2.764000 -0.056065 0.013455 7 1 0 -3.177421 0.852368 -0.425149 8 1 0 -3.131333 -0.927551 -0.529105 9 1 0 -3.111553 -0.126811 1.048326 10 8 0 1.811700 1.524458 0.008473 11 6 0 -0.560677 1.159030 -0.021704 12 1 0 -0.963621 2.158582 -0.034870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371271 0.000000 3 C 2.264520 2.392898 0.000000 4 C 2.244073 1.409645 1.590098 0.000000 5 O 3.363830 2.265093 2.540820 1.179535 0.000000 6 C 1.484512 2.463605 3.708073 3.650147 4.691373 7 H 2.107310 3.320831 4.038172 4.330687 5.442801 8 H 2.144379 2.645984 4.370263 3.986266 4.878465 9 H 2.121069 2.947274 4.196180 4.114820 5.107864 10 O 3.436764 3.549832 1.200037 2.498807 3.104531 11 C 1.341474 2.288157 1.439170 2.368017 3.532761 12 H 2.154261 3.314119 2.243590 3.424992 4.573107 6 7 8 9 10 6 C 0.000000 7 H 1.090202 0.000000 8 H 1.090317 1.783547 0.000000 9 H 1.093964 1.770384 1.769143 0.000000 10 O 4.840983 5.052828 5.543908 5.295886 0.000000 11 C 2.516412 2.665363 3.349559 3.050463 2.400546 12 H 2.854534 2.599890 3.803611 3.318125 2.847174 11 12 11 C 0.000000 12 H 1.077796 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8142006 1.9194461 1.2871788 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4413500780 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 348.4371833434 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.556607780 A.U. after 10 cycles Convg = 0.3779D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10365332D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026531 0.003835781 0.000057981 2 8 0.001770989 0.004735107 0.000685096 3 6 -0.001043196 -0.002093073 -0.000253554 4 6 -0.003212254 0.002395090 0.000126209 5 8 -0.002047837 0.004798127 0.000039487 6 6 0.001605556 -0.006110953 -0.000009379 7 1 -0.000508088 -0.000550284 0.000443428 8 1 0.000758425 -0.000499092 -0.000438127 9 1 0.000172831 -0.001300711 -0.000029332 10 8 0.002888913 -0.009280389 0.000025758 11 6 -0.000471475 0.003718491 -0.000574633 12 1 0.000112667 0.000351907 -0.000072935 ------------------------------------------------------------------- Cartesian Forces: Max 0.009280389 RMS 0.002592605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001427 Magnitude of corrector gradient = 0.0156250476 Magnitude of analytic gradient = 0.0155556310 Magnitude of difference = 0.0002306932 Angle between gradients (degrees)= 0.8085 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0010310650 Current lowest Hessian eigenvalue = 0.0002483255 Pt 29 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.282148 0.028081 -0.013807 2 8 0 -0.546543 -1.129035 -0.001347 3 6 0 0.838457 0.822568 -0.002474 4 6 0 0.816300 -0.767435 0.002101 5 8 0 1.674037 -1.577075 0.006268 6 6 0 -2.764003 -0.056122 0.013450 7 1 0 -3.177645 0.852348 -0.424960 8 1 0 -3.131152 -0.927557 -0.529278 9 1 0 -3.111517 -0.127218 1.048316 10 8 0 1.811714 1.524513 0.008474 11 6 0 -0.560655 1.159015 -0.021703 12 1 0 -0.963581 2.158549 -0.034879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371199 0.000000 3 C 2.264576 2.393111 0.000000 4 C 2.244234 1.410002 1.590164 0.000000 5 O 3.363920 2.265341 2.540975 1.179511 0.000000 6 C 1.484495 2.463431 3.708108 3.650296 4.691433 7 H 2.107456 3.320847 4.038372 4.331013 5.443057 8 H 2.144241 2.645659 4.370155 3.986275 4.878374 9 H 2.121040 2.946952 4.196254 4.114874 5.107786 10 O 3.436829 3.550041 1.200032 2.498783 3.104643 11 C 1.341502 2.288184 1.439125 2.368075 3.532820 12 H 2.154258 3.314100 2.243487 3.425015 4.573140 6 7 8 9 10 6 C 0.000000 7 H 1.090239 0.000000 8 H 1.090298 1.783565 0.000000 9 H 1.093969 1.770442 1.769105 0.000000 10 O 4.841035 5.053056 5.543803 5.296008 0.000000 11 C 2.516453 2.665576 3.349459 3.050612 2.400549 12 H 2.854580 2.600078 3.803531 3.318385 2.847129 11 12 11 C 0.000000 12 H 1.077771 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8139901 1.9193640 1.2871178 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4327153691 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 348.4285486669 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.556605969 A.U. after 9 cycles Convg = 0.5923D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10374407D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012477 0.003835580 0.000055946 2 8 0.001912451 0.004763597 0.000686066 3 6 -0.001032792 -0.002128951 -0.000253376 4 6 -0.003337641 0.002368857 0.000125657 5 8 -0.002066494 0.004816458 0.000039420 6 6 0.001590172 -0.006087977 -0.000008955 7 1 -0.000488978 -0.000567488 0.000454415 8 1 0.000746161 -0.000508045 -0.000445531 9 1 0.000172378 -0.001296042 -0.000032400 10 8 0.002891565 -0.009269513 0.000025620 11 6 -0.000478751 0.003706450 -0.000574441 12 1 0.000104407 0.000367073 -0.000072420 ------------------------------------------------------------------- Cartesian Forces: Max 0.009269513 RMS 0.002599427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000023 Magnitude of corrector gradient = 0.0155486911 Magnitude of analytic gradient = 0.0155965637 Magnitude of difference = 0.0000724874 Angle between gradients (degrees)= 0.2003 Pt 29 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16828 NET REACTION COORDINATE UP TO THIS POINT = 4.95460 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282143 0.034405 -0.013724 2 8 0 -0.543719 -1.122742 -0.000441 3 6 0 0.836779 0.818932 -0.002887 4 6 0 0.810616 -0.763577 0.002307 5 8 0 1.671193 -1.570637 0.006318 6 6 0 -2.761394 -0.066015 0.013449 7 1 0 -3.187194 0.841177 -0.416280 8 1 0 -3.116333 -0.937525 -0.537791 9 1 0 -3.108114 -0.152566 1.047651 10 8 0 1.815221 1.513019 0.008505 11 6 0 -0.561481 1.165126 -0.022647 12 1 0 -0.961472 2.165784 -0.036326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372747 0.000000 3 C 2.259520 2.382410 0.000000 4 C 2.239793 1.401154 1.582734 0.000000 5 O 3.361362 2.259754 2.531081 1.179811 0.000000 6 C 1.482904 2.456613 3.705434 3.639502 4.681000 7 H 2.107641 3.319316 4.045213 4.328156 5.440529 8 H 2.140922 2.634652 4.358710 3.967732 4.859762 9 H 2.120294 2.935278 4.196381 4.101527 5.092845 10 O 3.432268 3.537219 1.199682 2.488405 3.087019 11 C 1.340881 2.288044 1.440615 2.367101 3.531299 12 H 2.155486 3.315148 2.246961 3.423879 4.570950 6 7 8 9 10 6 C 0.000000 7 H 1.090399 0.000000 8 H 1.090586 1.784255 0.000000 9 H 1.094202 1.771122 1.769140 0.000000 10 O 4.841361 5.065173 5.533881 5.300304 0.000000 11 C 2.521235 2.674744 3.348698 3.060586 2.402231 12 H 2.867598 2.617783 3.811223 3.340333 2.852742 11 12 11 C 0.000000 12 H 1.077728 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8432604 1.9217593 1.2915216 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9534431957 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 348.9492800693 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.557311165 A.U. after 13 cycles Convg = 0.3278D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10517765D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436191 0.003066537 0.000083956 2 8 -0.000748427 0.003657387 0.000666453 3 6 -0.000640510 -0.000714208 -0.000256138 4 6 -0.001549832 0.002128629 0.000127453 5 8 -0.001139218 0.003876232 0.000055708 6 6 0.000890744 -0.005402863 -0.000027602 7 1 -0.000465826 -0.000646939 0.000506690 8 1 0.000694876 -0.000306724 -0.000385558 9 1 0.000229977 -0.001233761 -0.000169197 10 8 0.003323789 -0.007857756 0.000014813 11 6 -0.000249332 0.003128729 -0.000547751 12 1 0.000089951 0.000304736 -0.000068828 ------------------------------------------------------------------- Cartesian Forces: Max 0.007857756 RMS 0.002137617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.282406 0.034329 -0.013710 2 8 0 -0.544997 -1.122892 -0.000382 3 6 0 0.836893 0.819621 -0.002921 4 6 0 0.811351 -0.763456 0.002324 5 8 0 1.671546 -1.570734 0.006334 6 6 0 -2.761637 -0.066293 0.013421 7 1 0 -3.188046 0.840768 -0.415440 8 1 0 -3.116095 -0.937401 -0.538429 9 1 0 -3.107880 -0.153999 1.047478 10 8 0 1.815785 1.512991 0.008499 11 6 0 -0.561391 1.165161 -0.022698 12 1 0 -0.961517 2.165771 -0.036395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372264 0.000000 3 C 2.260139 2.383900 0.000000 4 C 2.240655 1.403168 1.583291 0.000000 5 O 3.361913 2.261342 2.531902 1.179682 0.000000 6 C 1.482897 2.455623 3.706012 3.640384 4.681506 7 H 2.107889 3.318726 4.046079 4.329346 5.441404 8 H 2.140562 2.633334 4.358900 3.968312 4.859978 9 H 2.119892 2.933451 4.196726 4.101726 5.092546 10 O 3.433034 3.538537 1.199634 2.488199 3.087097 11 C 1.341166 2.288221 1.440482 2.367406 3.531568 12 H 2.155581 3.315130 2.246669 3.424169 4.571249 6 7 8 9 10 6 C 0.000000 7 H 1.090187 0.000000 8 H 1.090417 1.783869 0.000000 9 H 1.094007 1.770908 1.768866 0.000000 10 O 4.842205 5.066551 5.534166 5.301019 0.000000 11 C 2.521679 2.675592 3.348620 3.061056 2.402691 12 H 2.867930 2.618538 3.811026 3.341106 2.853339 11 12 11 C 0.000000 12 H 1.077733 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8428002 1.9209017 1.2910798 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8958401678 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 348.8916774454 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.557318348 A.U. after 11 cycles Convg = 0.3402D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10563616D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290023 0.003121649 0.000055034 2 8 0.000154196 0.003771119 0.000667258 3 6 -0.000685580 -0.001089967 -0.000250286 4 6 -0.002229788 0.002059683 0.000125281 5 8 -0.001310235 0.003950374 0.000055548 6 6 0.000999851 -0.005347713 -0.000029989 7 1 -0.000493409 -0.000513375 0.000463962 8 1 0.000660544 -0.000404512 -0.000432890 9 1 0.000168500 -0.001236369 -0.000054810 10 8 0.003272636 -0.007741857 0.000011186 11 6 -0.000330515 0.003126225 -0.000541099 12 1 0.000083821 0.000304743 -0.000069195 ------------------------------------------------------------------- Cartesian Forces: Max 0.007741857 RMS 0.002149890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008862 Magnitude of corrector gradient = 0.0128814955 Magnitude of analytic gradient = 0.0128993385 Magnitude of difference = 0.0004347119 Angle between gradients (degrees)= 1.9307 Pt 30 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.282547 0.034261 -0.013708 2 8 0 -0.545609 -1.123002 -0.000344 3 6 0 0.836995 0.819995 -0.002941 4 6 0 0.811649 -0.763437 0.002335 5 8 0 1.671736 -1.570794 0.006344 6 6 0 -2.761818 -0.066417 0.013404 7 1 0 -3.188442 0.840799 -0.414945 8 1 0 -3.116196 -0.937246 -0.538842 9 1 0 -3.107879 -0.154669 1.047450 10 8 0 1.816128 1.513057 0.008495 11 6 0 -0.561351 1.165146 -0.022728 12 1 0 -0.961624 2.165676 -0.036426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372047 0.000000 3 C 2.260521 2.384710 0.000000 4 C 2.241035 1.404081 1.583645 0.000000 5 O 3.362201 2.262119 2.532342 1.179657 0.000000 6 C 1.482940 2.455227 3.706406 3.640827 4.681837 7 H 2.108063 3.318581 4.046520 4.329946 5.441930 8 H 2.140528 2.632946 4.359221 3.968759 4.860340 9 H 2.119808 2.932706 4.197061 4.101897 5.092547 10 O 3.433529 3.539306 1.199653 2.488261 3.087230 11 C 1.341308 2.288312 1.440449 2.367529 3.531698 12 H 2.155560 3.315083 2.246555 3.424282 4.571392 6 7 8 9 10 6 C 0.000000 7 H 1.090198 0.000000 8 H 1.090368 1.783820 0.000000 9 H 1.093982 1.770888 1.768847 0.000000 10 O 4.842762 5.067243 5.534563 5.301564 0.000000 11 C 2.521925 2.675938 3.348680 3.061371 2.403003 12 H 2.867999 2.618643 3.810869 3.341436 2.853741 11 12 11 C 0.000000 12 H 1.077713 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8424039 1.9203980 1.2908074 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8607792011 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 348.8566165827 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.557317979 A.U. after 10 cycles Convg = 0.2426D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10584246D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228688 0.003144110 0.000043802 2 8 0.000572323 0.003828358 0.000665775 3 6 -0.000689381 -0.001263116 -0.000246059 4 6 -0.002464910 0.002020779 0.000124519 5 8 -0.001443959 0.004017896 0.000055381 6 6 0.001028446 -0.005263490 -0.000025164 7 1 -0.000481501 -0.000514321 0.000466420 8 1 0.000656748 -0.000432872 -0.000443565 9 1 0.000157015 -0.001240568 -0.000041708 10 8 0.003173940 -0.007739113 0.000008339 11 6 -0.000358962 0.003119722 -0.000537328 12 1 0.000078927 0.000322616 -0.000070411 ------------------------------------------------------------------- Cartesian Forces: Max 0.007739113 RMS 0.002160216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001179 Magnitude of corrector gradient = 0.0128492384 Magnitude of analytic gradient = 0.0129612964 Magnitude of difference = 0.0002441118 Angle between gradients (degrees)= 0.9629 Pt 30 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.282443 0.034285 -0.013707 2 8 0 -0.545102 -1.122946 -0.000376 3 6 0 0.836944 0.819723 -0.002924 4 6 0 0.811388 -0.763492 0.002326 5 8 0 1.671603 -1.570778 0.006337 6 6 0 -2.761705 -0.066278 0.013414 7 1 0 -3.188163 0.840747 -0.415321 8 1 0 -3.116075 -0.937324 -0.538546 9 1 0 -3.107842 -0.154208 1.047432 10 8 0 1.815856 1.513079 0.008497 11 6 0 -0.561381 1.165125 -0.022701 12 1 0 -0.961527 2.165740 -0.036402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372236 0.000000 3 C 2.260272 2.384118 0.000000 4 C 2.240721 1.403310 1.583430 0.000000 5 O 3.361996 2.261500 2.532042 1.179702 0.000000 6 C 1.482925 2.455619 3.706149 3.640498 4.681644 7 H 2.107948 3.318741 4.046232 4.329483 5.441560 8 H 2.140488 2.633246 4.358952 3.968341 4.860044 9 H 2.119818 2.933256 4.196799 4.101687 5.092509 10 O 3.433188 3.538760 1.199642 2.488326 3.087229 11 C 1.341197 2.288237 1.440488 2.367421 3.531604 12 H 2.155598 3.315142 2.246638 3.424197 4.571299 6 7 8 9 10 6 C 0.000000 7 H 1.090126 0.000000 8 H 1.090394 1.783793 0.000000 9 H 1.093954 1.770885 1.768803 0.000000 10 O 4.842360 5.066740 5.534227 5.301135 0.000000 11 C 2.521722 2.675697 3.348559 3.061092 2.402769 12 H 2.867931 2.618606 3.810936 3.341186 2.853391 11 12 11 C 0.000000 12 H 1.077746 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8425436 1.9207782 1.2909945 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8857448388 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 348.8815821498 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.557316069 A.U. after 10 cycles Convg = 0.2559D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10565171D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269982 0.003149353 0.000049797 2 8 0.000220982 0.003783138 0.000667567 3 6 -0.000699818 -0.001140842 -0.000249650 4 6 -0.002219555 0.002050260 0.000125580 5 8 -0.001371139 0.003986624 0.000055262 6 6 0.001051798 -0.005378995 -0.000038446 7 1 -0.000501236 -0.000478083 0.000453544 8 1 0.000650044 -0.000417683 -0.000439694 9 1 0.000150675 -0.001234555 -0.000024969 10 8 0.003239923 -0.007757149 0.000010517 11 6 -0.000335029 0.003141193 -0.000540513 12 1 0.000083337 0.000296740 -0.000068996 ------------------------------------------------------------------- Cartesian Forces: Max 0.007757149 RMS 0.002158205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001023 Magnitude of corrector gradient = 0.0129880116 Magnitude of analytic gradient = 0.0129492272 Magnitude of difference = 0.0001886335 Angle between gradients (degrees)= 0.8156 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004956300 Current lowest Hessian eigenvalue = 0.0001433243 Pt 30 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.282465 0.034262 -0.013705 2 8 0 -0.545263 -1.122986 -0.000378 3 6 0 0.836950 0.819806 -0.002926 4 6 0 0.811512 -0.763489 0.002326 5 8 0 1.671658 -1.570822 0.006336 6 6 0 -2.761719 -0.066316 0.013410 7 1 0 -3.188322 0.840744 -0.415181 8 1 0 -3.115999 -0.937319 -0.538667 9 1 0 -3.107820 -0.154476 1.047436 10 8 0 1.815885 1.513125 0.008498 11 6 0 -0.561365 1.165110 -0.022700 12 1 0 -0.961521 2.165707 -0.036406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372177 0.000000 3 C 2.260335 2.384315 0.000000 4 C 2.240849 1.403596 1.583507 0.000000 5 O 3.362074 2.261711 2.532177 1.179683 0.000000 6 C 1.482917 2.455488 3.706197 3.640625 4.681711 7 H 2.108053 3.318744 4.046382 4.329728 5.441758 8 H 2.140421 2.633042 4.358934 3.968404 4.860042 9 H 2.119802 2.933023 4.196867 4.101745 5.092478 10 O 3.433264 3.538952 1.199640 2.488328 3.087318 11 C 1.341224 2.288261 1.440455 2.367469 3.531650 12 H 2.155592 3.315128 2.246568 3.424227 4.571335 6 7 8 9 10 6 C 0.000000 7 H 1.090155 0.000000 8 H 1.090389 1.783813 0.000000 9 H 1.093969 1.770929 1.768794 0.000000 10 O 4.842429 5.066921 5.534216 5.301241 0.000000 11 C 2.521759 2.675847 3.348519 3.061197 2.402791 12 H 2.867948 2.618710 3.810881 3.341342 2.853394 11 12 11 C 0.000000 12 H 1.077733 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8423600 1.9206911 1.2909346 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8774746150 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 348.8733119432 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.557315210 A.U. after 9 cycles Convg = 0.5391D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10570646D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256423 0.003149780 0.000047291 2 8 0.000342964 0.003805519 0.000668109 3 6 -0.000693526 -0.001180138 -0.000249128 4 6 -0.002319619 0.002037999 0.000125201 5 8 -0.001390833 0.003999850 0.000055190 6 6 0.001036302 -0.005361821 -0.000033734 7 1 -0.000487076 -0.000491878 0.000461553 8 1 0.000645713 -0.000419599 -0.000441730 9 1 0.000152418 -0.001231413 -0.000034003 10 8 0.003234577 -0.007750627 0.000010220 11 6 -0.000343619 0.003136562 -0.000540221 12 1 0.000079120 0.000305767 -0.000068747 ------------------------------------------------------------------- Cartesian Forces: Max 0.007750627 RMS 0.002161464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000106 Magnitude of corrector gradient = 0.0129439243 Magnitude of analytic gradient = 0.0129687849 Magnitude of difference = 0.0000605049 Angle between gradients (degrees)= 0.2439 Pt 30 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16940 NET REACTION COORDINATE UP TO THIS POINT = 5.12400 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282933 0.040433 -0.013614 2 8 0 -0.544482 -1.117003 0.000665 3 6 0 0.835589 0.817377 -0.003408 4 6 0 0.806854 -0.759506 0.002571 5 8 0 1.669391 -1.564522 0.006422 6 6 0 -2.759664 -0.076707 0.013357 7 1 0 -3.199526 0.829253 -0.404571 8 1 0 -3.100889 -0.946918 -0.548780 9 1 0 -3.104235 -0.182950 1.046534 10 8 0 1.820516 1.501715 0.008512 11 6 0 -0.562054 1.171240 -0.023756 12 1 0 -0.959619 2.172820 -0.038019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373016 0.000000 3 C 2.256519 2.376223 0.000000 4 C 2.237716 1.397825 1.577156 0.000000 5 O 3.360431 2.258658 2.523641 1.179846 0.000000 6 C 1.481616 2.447328 3.704796 3.631306 4.672277 7 H 2.109126 3.316834 4.055024 4.329087 5.441086 8 H 2.136874 2.620313 4.348106 3.950894 4.842030 9 H 2.119187 2.918670 4.198243 4.088874 5.077211 10 O 3.430339 3.528592 1.199393 2.478037 3.069960 11 C 1.341079 2.288441 1.441887 2.366935 3.530531 12 H 2.156896 3.316137 2.249710 3.423537 4.569616 6 7 8 9 10 6 C 0.000000 7 H 1.090369 0.000000 8 H 1.090734 1.784744 0.000000 9 H 1.094290 1.771818 1.768808 0.000000 10 O 4.844532 5.081699 5.525089 5.307425 0.000000 11 C 2.527497 2.686677 3.347825 3.072790 2.405596 12 H 2.881522 2.637558 3.818204 3.365306 2.860367 11 12 11 C 0.000000 12 H 1.077694 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8706657 1.9214596 1.2944682 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2838930414 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.2797346592 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.557916126 A.U. after 12 cycles Convg = 0.8574D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10733712D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553409 0.002470184 0.000080341 2 8 -0.001042507 0.002865516 0.000645725 3 6 -0.000256956 -0.000173565 -0.000244570 4 6 -0.001312457 0.001647712 0.000123272 5 8 -0.000827968 0.003215997 0.000071424 6 6 0.000405580 -0.004569149 -0.000025224 7 1 -0.000416740 -0.000600226 0.000520008 8 1 0.000582368 -0.000178658 -0.000370304 9 1 0.000233421 -0.001142315 -0.000221736 10 8 0.003307177 -0.006344932 -0.000009552 11 6 -0.000178075 0.002557293 -0.000504557 12 1 0.000059566 0.000252144 -0.000064827 ------------------------------------------------------------------- Cartesian Forces: Max 0.006344932 RMS 0.001776606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.283164 0.040314 -0.013602 2 8 0 -0.545349 -1.117207 0.000728 3 6 0 0.835791 0.817976 -0.003440 4 6 0 0.807292 -0.759529 0.002587 5 8 0 1.669631 -1.564629 0.006441 6 6 0 -2.759943 -0.076829 0.013330 7 1 0 -3.200202 0.829025 -0.403695 8 1 0 -3.100894 -0.946470 -0.549473 9 1 0 -3.103975 -0.184280 1.046291 10 8 0 1.820983 1.501861 0.008499 11 6 0 -0.561982 1.171193 -0.023800 12 1 0 -0.959733 2.172718 -0.038094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372745 0.000000 3 C 2.257174 2.377498 0.000000 4 C 2.238306 1.399133 1.577774 0.000000 5 O 3.360840 2.259726 2.524320 1.179759 0.000000 6 C 1.481663 2.446829 3.705437 3.631991 4.672765 7 H 2.109329 3.316567 4.055807 4.329962 5.441789 8 H 2.136596 2.619672 4.348438 3.951409 4.842424 9 H 2.118766 2.917211 4.198597 4.088794 5.076807 10 O 3.431084 3.529746 1.199351 2.478203 3.070224 11 C 1.341303 2.288591 1.441855 2.367127 3.530685 12 H 2.156932 3.316146 2.249541 3.423756 4.569826 6 7 8 9 10 6 C 0.000000 7 H 1.090095 0.000000 8 H 1.090537 1.784235 0.000000 9 H 1.094035 1.771583 1.768448 0.000000 10 O 4.845325 5.082805 5.525443 5.308041 0.000000 11 C 2.527839 2.687304 3.347671 3.073131 2.406015 12 H 2.881643 2.637968 3.817776 3.365874 2.860874 11 12 11 C 0.000000 12 H 1.077712 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8699462 1.9207508 1.2940630 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2343573645 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.2301993115 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.557919674 A.U. after 10 cycles Convg = 0.4160D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10751688D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404024 0.002539544 0.000048324 2 8 -0.000446765 0.002975191 0.000645240 3 6 -0.000375000 -0.000526951 -0.000239557 4 6 -0.001723348 0.001679142 0.000123289 5 8 -0.000951381 0.003247816 0.000071108 6 6 0.000585486 -0.004574822 -0.000039333 7 1 -0.000458010 -0.000432115 0.000471076 8 1 0.000546823 -0.000295489 -0.000429318 9 1 0.000154887 -0.001145918 -0.000073553 10 8 0.003250863 -0.006285082 -0.000012937 11 6 -0.000237046 0.002572338 -0.000499631 12 1 0.000057515 0.000246345 -0.000064708 ------------------------------------------------------------------- Cartesian Forces: Max 0.006285082 RMS 0.001784873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004881 Magnitude of corrector gradient = 0.0106934194 Magnitude of analytic gradient = 0.0107092367 Magnitude of difference = 0.0003420991 Angle between gradients (degrees)= 1.8297 Pt 31 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.283274 0.040238 -0.013604 2 8 0 -0.545719 -1.117328 0.000772 3 6 0 0.835922 0.818265 -0.003459 4 6 0 0.807439 -0.759564 0.002599 5 8 0 1.669740 -1.564694 0.006454 6 6 0 -2.760117 -0.076875 0.013314 7 1 0 -3.200514 0.829185 -0.403095 8 1 0 -3.101065 -0.946143 -0.550003 9 1 0 -3.103959 -0.185018 1.046232 10 8 0 1.821244 1.502003 0.008488 11 6 0 -0.561950 1.171141 -0.023828 12 1 0 -0.959851 2.172600 -0.038135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372644 0.000000 3 C 2.257525 2.378123 0.000000 4 C 2.238532 1.399655 1.578097 0.000000 5 O 3.361027 2.260184 2.524648 1.179752 0.000000 6 C 1.481724 2.446683 3.705813 3.632304 4.673039 7 H 2.109490 3.316618 4.056185 4.330403 5.442220 8 H 2.136594 2.619628 4.348759 3.951782 4.842812 9 H 2.118699 2.916638 4.198940 4.088803 5.076697 10 O 3.431513 3.530364 1.199375 2.478411 3.070438 11 C 1.341401 2.288659 1.441868 2.367181 3.530744 12 H 2.156890 3.316119 2.249495 3.423822 4.569914 6 7 8 9 10 6 C 0.000000 7 H 1.090087 0.000000 8 H 1.090503 1.784169 0.000000 9 H 1.094003 1.771575 1.768414 0.000000 10 O 4.845797 5.083319 5.525799 5.308539 0.000000 11 C 2.528016 2.687526 3.347664 3.073436 2.406269 12 H 2.881622 2.637902 3.817507 3.366217 2.861183 11 12 11 C 0.000000 12 H 1.077706 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8694693 1.9203715 1.2938374 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2065580906 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.2024000875 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.557919481 A.U. after 9 cycles Convg = 0.6644D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10759046D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350983 0.002562918 0.000038182 2 8 -0.000202473 0.003030430 0.000642916 3 6 -0.000404696 -0.000662252 -0.000236175 4 6 -0.001828787 0.001679651 0.000123582 5 8 -0.001042609 0.003289312 0.000070979 6 6 0.000632465 -0.004536879 -0.000038281 7 1 -0.000448666 -0.000422568 0.000470966 8 1 0.000544615 -0.000317277 -0.000437147 9 1 0.000141136 -0.001148061 -0.000056802 10 8 0.003157072 -0.006310995 -0.000015424 11 6 -0.000253491 0.002579342 -0.000497361 12 1 0.000056418 0.000256379 -0.000065435 ------------------------------------------------------------------- Cartesian Forces: Max 0.006310995 RMS 0.001790652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000587 Magnitude of corrector gradient = 0.0106988005 Magnitude of analytic gradient = 0.0107439093 Magnitude of difference = 0.0001490148 Angle between gradients (degrees)= 0.7590 Pt 31 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.283190 0.040285 -0.013599 2 8 0 -0.545361 -1.117246 0.000739 3 6 0 0.835849 0.818029 -0.003444 4 6 0 0.807266 -0.759566 0.002591 5 8 0 1.669651 -1.564653 0.006445 6 6 0 -2.760005 -0.076800 0.013324 7 1 0 -3.200294 0.829037 -0.403531 8 1 0 -3.100933 -0.946311 -0.549624 9 1 0 -3.103920 -0.184484 1.046208 10 8 0 1.821034 1.501941 0.008495 11 6 0 -0.561977 1.171158 -0.023804 12 1 0 -0.959759 2.172682 -0.038100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372762 0.000000 3 C 2.257281 2.377614 0.000000 4 C 2.238310 1.399121 1.577865 0.000000 5 O 3.360877 2.259753 2.524380 1.179783 0.000000 6 C 1.481693 2.446903 3.705559 3.632039 4.672858 7 H 2.109375 3.316643 4.055939 4.330027 5.441892 8 H 2.136558 2.619745 4.348501 3.951434 4.842523 9 H 2.118671 2.917066 4.198641 4.088671 5.076707 10 O 3.431200 3.529876 1.199361 2.478341 3.070329 11 C 1.341315 2.288596 1.441885 2.367112 3.530685 12 H 2.156925 3.316151 2.249554 3.423757 4.569841 6 7 8 9 10 6 C 0.000000 7 H 1.090029 0.000000 8 H 1.090501 1.784117 0.000000 9 H 1.093948 1.771512 1.768352 0.000000 10 O 4.845448 5.082942 5.525503 5.308112 0.000000 11 C 2.527865 2.687370 3.347604 3.073136 2.406076 12 H 2.881614 2.637977 3.817643 3.365915 2.860921 11 12 11 C 0.000000 12 H 1.077722 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8697678 1.9206746 1.2940075 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2286743785 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.2245163607 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.557918558 A.U. after 9 cycles Convg = 0.9343D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10750851D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389091 0.002559613 0.000040544 2 8 -0.000450723 0.002983910 0.000645192 3 6 -0.000399385 -0.000551831 -0.000238964 4 6 -0.001667614 0.001681007 0.000123815 5 8 -0.000989129 0.003268845 0.000070912 6 6 0.000647347 -0.004601696 -0.000059865 7 1 -0.000466163 -0.000391808 0.000458906 8 1 0.000538275 -0.000317987 -0.000440259 9 1 0.000130513 -0.001148668 -0.000023307 10 8 0.003221436 -0.006307769 -0.000013559 11 6 -0.000234030 0.002584964 -0.000498593 12 1 0.000058564 0.000241421 -0.000064821 ------------------------------------------------------------------- Cartesian Forces: Max 0.006307769 RMS 0.001790082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000605 Magnitude of corrector gradient = 0.0107606745 Magnitude of analytic gradient = 0.0107404934 Magnitude of difference = 0.0001430743 Angle between gradients (degrees)= 0.7549 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002314385 Current lowest Hessian eigenvalue = 0.0000669291 Pt 31 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17033 NET REACTION COORDINATE UP TO THIS POINT = 5.29433 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284068 0.046202 -0.013511 2 8 0 -0.546072 -1.111677 0.001935 3 6 0 0.834920 0.816687 -0.003996 4 6 0 0.803313 -0.755651 0.002878 5 8 0 1.667791 -1.558570 0.006575 6 6 0 -2.758526 -0.087460 0.013214 7 1 0 -3.212779 0.817784 -0.390549 8 1 0 -3.086064 -0.954794 -0.561763 9 1 0 -3.100134 -0.216199 1.044979 10 8 0 1.826586 1.490938 0.008472 11 6 0 -0.562538 1.177151 -0.024965 12 1 0 -0.958197 2.179476 -0.039887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373157 0.000000 3 C 2.254739 2.371868 0.000000 4 C 2.236156 1.395562 1.572670 0.000000 5 O 3.359936 2.258522 2.517068 1.179837 0.000000 6 C 1.480745 2.438053 3.705486 3.623987 4.664385 7 H 2.111261 3.314844 4.066115 4.331221 5.442861 8 H 2.133017 2.606516 4.338589 3.935191 4.825628 9 H 2.118336 2.900526 4.201410 4.076013 5.060963 10 O 3.429856 3.521811 1.199238 2.468660 3.053640 11 C 1.341560 2.289045 1.443351 2.366864 3.529806 12 H 2.158181 3.317120 2.252499 3.423407 4.568475 6 7 8 9 10 6 C 0.000000 7 H 1.090338 0.000000 8 H 1.090940 1.785330 0.000000 9 H 1.094444 1.772723 1.768429 0.000000 10 O 4.849186 5.099760 5.517327 5.316129 0.000000 11 C 2.534375 2.699366 3.346868 3.086356 2.409874 12 H 2.895341 2.657124 3.824110 3.391767 2.869049 11 12 11 C 0.000000 12 H 1.077694 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8965202 1.9200521 1.2967082 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5289862198 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.5248330022 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.558424176 A.U. after 12 cycles Convg = 0.7626D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10881140D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.47D-01 1.46D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 6.47D-02 8.09D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 2.01D-03 1.68D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 3.06D-05 1.10D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 3.54D-07 8.52D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 18 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 2.11D-09 7.09D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.22D-11 6.15D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 185 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000552921 0.001965027 0.000086846 2 8 -0.000866278 0.002238086 0.000615350 3 6 -0.000008067 0.000051755 -0.000226933 4 6 -0.001222443 0.001281801 0.000120671 5 8 -0.000686488 0.002576840 0.000087331 6 6 0.000109516 -0.003734982 0.000002474 7 1 -0.000342175 -0.000556302 0.000533017 8 1 0.000474256 -0.000024533 -0.000345286 9 1 0.000253668 -0.001024965 -0.000314325 10 8 0.002918652 -0.004993139 -0.000042779 11 6 -0.000122327 0.002019571 -0.000455921 12 1 0.000044607 0.000200843 -0.000060445 ------------------------------------------------------------------- Cartesian Forces: Max 0.004993139 RMS 0.001440181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.284225 0.046103 -0.013490 2 8 0 -0.546462 -1.111847 0.002005 3 6 0 0.835133 0.817068 -0.004026 4 6 0 0.803453 -0.755735 0.002898 5 8 0 1.667882 -1.558681 0.006600 6 6 0 -2.758739 -0.087448 0.013190 7 1 0 -3.213254 0.817684 -0.389524 8 1 0 -3.086184 -0.953936 -0.562591 9 1 0 -3.099747 -0.217504 1.044531 10 8 0 1.826850 1.491166 0.008445 11 6 0 -0.562479 1.177056 -0.025004 12 1 0 -0.958251 2.179356 -0.039972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373092 0.000000 3 C 2.255251 2.372668 0.000000 4 C 2.236429 1.396097 1.573138 0.000000 5 O 3.360160 2.258982 2.517493 1.179819 0.000000 6 C 1.480790 2.437968 3.705990 3.624352 4.664713 7 H 2.111371 3.314840 4.066699 4.331695 5.443300 8 H 2.132755 2.606510 4.338799 3.935522 4.826058 9 H 2.117785 2.899306 4.201558 4.075495 5.060271 10 O 3.430376 3.522545 1.199194 2.468995 3.053988 11 C 1.341680 2.289118 1.443381 2.366903 3.529839 12 H 2.158178 3.317130 2.252409 3.423478 4.568552 6 7 8 9 10 6 C 0.000000 7 H 1.089966 0.000000 8 H 1.090663 1.784583 0.000000 9 H 1.094013 1.772290 1.767867 0.000000 10 O 4.849709 5.100452 5.517473 5.316426 0.000000 11 C 2.534559 2.699747 3.346523 3.086492 2.410119 12 H 2.895339 2.657325 3.823448 3.392210 2.869275 11 12 11 C 0.000000 12 H 1.077713 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8958380 1.9196517 1.2964446 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5004282609 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.4962753548 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.558425887 A.U. after 9 cycles Convg = 0.9675D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10883884D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432083 0.002027788 0.000046501 2 8 -0.000623599 0.002317340 0.000615303 3 6 -0.000150144 -0.000203503 -0.000223511 4 6 -0.001325301 0.001325699 0.000122385 5 8 -0.000773763 0.002601278 0.000086962 6 6 0.000343804 -0.003788939 -0.000064212 7 1 -0.000402753 -0.000329500 0.000466737 8 1 0.000431502 -0.000189040 -0.000431616 9 1 0.000138520 -0.001045865 -0.000061668 10 8 0.002909787 -0.004966924 -0.000044874 11 6 -0.000154944 0.002060820 -0.000452079 12 1 0.000038974 0.000190847 -0.000059928 ------------------------------------------------------------------- Cartesian Forces: Max 0.004966924 RMS 0.001449159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000737 Magnitude of corrector gradient = 0.0086780771 Magnitude of analytic gradient = 0.0086949525 Magnitude of difference = 0.0000588864 Angle between gradients (degrees)= 0.3721 Pt 32 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.284307 0.046032 -0.013485 2 8 0 -0.546663 -1.111952 0.002058 3 6 0 0.835260 0.817279 -0.004047 4 6 0 0.803542 -0.755785 0.002914 5 8 0 1.667919 -1.558766 0.006618 6 6 0 -2.758869 -0.087453 0.013162 7 1 0 -3.213474 0.817964 -0.388816 8 1 0 -3.086426 -0.953440 -0.563274 9 1 0 -3.099642 -0.218337 1.044484 10 8 0 1.827007 1.491337 0.008425 11 6 0 -0.562445 1.176989 -0.025032 12 1 0 -0.958351 2.179230 -0.040027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373057 0.000000 3 C 2.255543 2.373116 0.000000 4 C 2.236581 1.396392 1.573399 0.000000 5 O 3.360270 2.259212 2.517741 1.179805 0.000000 6 C 1.480831 2.437945 3.706292 3.624575 4.664896 7 H 2.111502 3.315002 4.066976 4.332039 5.443640 8 H 2.132803 2.606745 4.339101 3.935923 4.826489 9 H 2.117695 2.898775 4.201829 4.075361 5.059995 10 O 3.430694 3.522991 1.199197 2.469224 3.054250 11 C 1.341746 2.289156 1.443402 2.366922 3.529856 12 H 2.158121 3.317098 2.252387 3.423511 4.568597 6 7 8 9 10 6 C 0.000000 7 H 1.089969 0.000000 8 H 1.090645 1.784503 0.000000 9 H 1.094021 1.772351 1.767891 0.000000 10 O 4.850037 5.100753 5.517753 5.316791 0.000000 11 C 2.534670 2.699851 3.346478 3.086773 2.410272 12 H 2.895263 2.657119 3.823103 3.392583 2.869453 11 12 11 C 0.000000 12 H 1.077707 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8953412 1.9194080 1.2962791 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4806587510 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.4765058151 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.558425896 A.U. after 9 cycles Convg = 0.6459D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10885651D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373040 0.002043599 0.000028530 2 8 -0.000495106 0.002365563 0.000613271 3 6 -0.000207402 -0.000316578 -0.000220192 4 6 -0.001390255 0.001351916 0.000123067 5 8 -0.000807829 0.002613437 0.000086972 6 6 0.000371963 -0.003766260 -0.000045881 7 1 -0.000390544 -0.000325022 0.000474212 8 1 0.000436370 -0.000206536 -0.000431541 9 1 0.000126005 -0.001045526 -0.000071455 10 8 0.002863922 -0.004983464 -0.000046839 11 6 -0.000173543 0.002068078 -0.000449693 12 1 0.000039459 0.000200795 -0.000060449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004983464 RMS 0.001452264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000286 Magnitude of corrector gradient = 0.0086990037 Magnitude of analytic gradient = 0.0087135842 Magnitude of difference = 0.0001092296 Angle between gradients (degrees)= 0.7124 Pt 32 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.284253 0.046071 -0.013485 2 8 0 -0.546488 -1.111889 0.002019 3 6 0 0.835193 0.817125 -0.004032 4 6 0 0.803467 -0.755764 0.002903 5 8 0 1.667890 -1.558721 0.006606 6 6 0 -2.758801 -0.087439 0.013180 7 1 0 -3.213370 0.817721 -0.389278 8 1 0 -3.086251 -0.953736 -0.562827 9 1 0 -3.099668 -0.217821 1.044453 10 8 0 1.826891 1.491256 0.008439 11 6 0 -0.562468 1.177021 -0.025011 12 1 0 -0.958294 2.179303 -0.039987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373102 0.000000 3 C 2.255364 2.372799 0.000000 4 C 2.236467 1.396139 1.573224 0.000000 5 O 3.360195 2.259015 2.517567 1.179822 0.000000 6 C 1.480820 2.438022 3.706120 3.624433 4.664794 7 H 2.111434 3.314930 4.066851 4.331816 5.443426 8 H 2.132742 2.606619 4.338886 3.935626 4.826191 9 H 2.117687 2.899095 4.201614 4.075373 5.060113 10 O 3.430490 3.522689 1.199197 2.469114 3.054119 11 C 1.341698 2.289125 1.443406 2.366899 3.529841 12 H 2.158154 3.317122 2.252425 3.423486 4.568571 6 7 8 9 10 6 C 0.000000 7 H 1.089917 0.000000 8 H 1.090632 1.784471 0.000000 9 H 1.093944 1.772247 1.767795 0.000000 10 O 4.849832 5.100594 5.517545 5.316508 0.000000 11 C 2.534599 2.699827 3.346469 3.086538 2.410166 12 H 2.895301 2.657306 3.823284 3.392299 2.869323 11 12 11 C 0.000000 12 H 1.077717 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8956248 1.9195736 1.2963847 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4941106524 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.4899577709 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.558425413 A.U. after 9 cycles Convg = 0.6155D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10883812D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412000 0.002040720 0.000035605 2 8 -0.000610869 0.002334283 0.000615372 3 6 -0.000181289 -0.000230800 -0.000222651 4 6 -0.001318500 0.001334340 0.000122757 5 8 -0.000786067 0.002608235 0.000086886 6 6 0.000395603 -0.003803990 -0.000079524 7 1 -0.000406453 -0.000297692 0.000460140 8 1 0.000427357 -0.000209802 -0.000439889 9 1 0.000116192 -0.001048931 -0.000022530 10 8 0.002892971 -0.004981898 -0.000045505 11 6 -0.000158120 0.002064166 -0.000450742 12 1 0.000041175 0.000191368 -0.000059919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004981898 RMS 0.001452861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000216 Magnitude of corrector gradient = 0.0087274591 Magnitude of analytic gradient = 0.0087171639 Magnitude of difference = 0.0000845476 Angle between gradients (degrees)= 0.5513 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001143291 Current lowest Hessian eigenvalue = 0.0000257931 Pt 32 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17067 NET REACTION COORDINATE UP TO THIS POINT = 5.46500 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285369 0.051767 -0.013385 2 8 0 -0.547747 -1.106629 0.003391 3 6 0 0.834662 0.816398 -0.004650 4 6 0 0.799710 -0.752004 0.003245 5 8 0 1.666121 -1.552873 0.006796 6 6 0 -2.757723 -0.098066 0.013013 7 1 0 -3.226442 0.807168 -0.373635 8 1 0 -3.071969 -0.960255 -0.577302 9 1 0 -3.095454 -0.252594 1.042600 10 8 0 1.832898 1.480769 0.008346 11 6 0 -0.562934 1.182803 -0.026272 12 1 0 -0.956963 2.185780 -0.041967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373408 0.000000 3 C 2.253723 2.368365 0.000000 4 C 2.234699 1.393342 1.568811 0.000000 5 O 3.359549 2.258397 2.510956 1.179861 0.000000 6 C 1.480193 2.429256 3.706991 3.617051 4.656919 7 H 2.113806 3.313635 4.077843 4.333931 5.445337 8 H 2.129350 2.594287 4.329687 3.920498 4.810599 9 H 2.117580 2.880996 4.205388 4.062262 5.043432 10 O 3.430176 3.515981 1.199180 2.460239 3.038224 11 C 1.342134 2.289675 1.444989 2.366675 3.528981 12 H 2.159324 3.318053 2.255332 3.423232 4.567327 6 7 8 9 10 6 C 0.000000 7 H 1.090249 0.000000 8 H 1.091143 1.785813 0.000000 9 H 1.094528 1.773690 1.767886 0.000000 10 O 4.854538 5.118258 5.509928 5.325681 0.000000 11 C 2.541509 2.712202 3.345384 3.101050 2.414537 12 H 2.908902 2.676025 3.828495 3.419809 2.878002 11 12 11 C 0.000000 12 H 1.077714 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9209470 1.9182337 1.2985706 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7324773999 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.7283295806 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.558839864 A.U. after 12 cycles Convg = 0.7693D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10969065D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503843 0.001513048 0.000095966 2 8 -0.000700265 0.001710652 0.000576587 3 6 0.000136748 0.000160554 -0.000206380 4 6 -0.000953697 0.000969860 0.000120817 5 8 -0.000616354 0.001960396 0.000104043 6 6 -0.000047844 -0.002962828 0.000006013 7 1 -0.000256587 -0.000482914 0.000535259 8 1 0.000363570 0.000117362 -0.000322924 9 1 0.000262766 -0.000895647 -0.000369309 10 8 0.002349030 -0.003788345 -0.000081344 11 6 -0.000065293 0.001551594 -0.000404172 12 1 0.000031769 0.000146269 -0.000054556 ------------------------------------------------------------------- Cartesian Forces: Max 0.003788345 RMS 0.001125313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.285490 0.051659 -0.013356 2 8 0 -0.547968 -1.106782 0.003482 3 6 0 0.834865 0.816693 -0.004686 4 6 0 0.799819 -0.752098 0.003276 5 8 0 1.666135 -1.553035 0.006835 6 6 0 -2.757881 -0.097988 0.012975 7 1 0 -3.226741 0.807297 -0.372261 8 1 0 -3.072300 -0.958950 -0.578452 9 1 0 -3.094911 -0.254096 1.042038 10 8 0 1.833026 1.481052 0.008298 11 6 0 -0.562871 1.182679 -0.026320 12 1 0 -0.957008 2.185622 -0.042077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373393 0.000000 3 C 2.254164 2.368976 0.000000 4 C 2.234909 1.393675 1.569203 0.000000 5 O 3.359693 2.258629 2.511325 1.179837 0.000000 6 C 1.480210 2.429294 3.707394 3.617345 4.657157 7 H 2.113825 3.313715 4.078215 4.334274 5.445651 8 H 2.129168 2.594755 4.329902 3.921034 4.811264 9 H 2.116920 2.879686 4.205397 4.061522 5.042464 10 O 3.430565 3.516538 1.199111 2.460590 3.038674 11 C 1.342219 2.289704 1.445019 2.366678 3.528980 12 H 2.159288 3.318028 2.255254 3.423259 4.567365 6 7 8 9 10 6 C 0.000000 7 H 1.089852 0.000000 8 H 1.090826 1.784935 0.000000 9 H 1.094043 1.773183 1.767291 0.000000 10 O 4.854875 5.118595 5.510001 5.325779 0.000000 11 C 2.541597 2.712340 3.344945 3.101119 2.414653 12 H 2.908788 2.675909 3.827596 3.420258 2.878063 11 12 11 C 0.000000 12 H 1.077723 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9201983 1.9179929 1.2983722 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7132142023 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.7090666252 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.558841366 A.U. after 9 cycles Convg = 0.7738D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10968916D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373337 0.001567554 0.000042247 2 8 -0.000571721 0.001777749 0.000576509 3 6 -0.000043616 -0.000064314 -0.000202547 4 6 -0.001029901 0.001026754 0.000122635 5 8 -0.000640301 0.001964568 0.000103833 6 6 0.000212041 -0.002992407 -0.000068292 7 1 -0.000327478 -0.000238112 0.000469490 8 1 0.000327456 -0.000077458 -0.000421589 9 1 0.000129839 -0.000934344 -0.000086583 10 8 0.002389908 -0.003756394 -0.000083069 11 6 -0.000102050 0.001579321 -0.000398304 12 1 0.000029160 0.000147083 -0.000054327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003756394 RMS 0.001130019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000681 Magnitude of corrector gradient = 0.0067563840 Magnitude of analytic gradient = 0.0067801132 Magnitude of difference = 0.0000650634 Angle between gradients (degrees)= 0.5129 Pt 33 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.285522 0.051582 -0.013353 2 8 0 -0.548045 -1.106872 0.003545 3 6 0 0.834954 0.816811 -0.004708 4 6 0 0.799876 -0.752155 0.003300 5 8 0 1.666133 -1.553151 0.006862 6 6 0 -2.757951 -0.097923 0.012947 7 1 0 -3.226799 0.807815 -0.371225 8 1 0 -3.072593 -0.958154 -0.579397 9 1 0 -3.094787 -0.255161 1.041879 10 8 0 1.833066 1.481264 0.008263 11 6 0 -0.562844 1.182591 -0.026352 12 1 0 -0.957062 2.185497 -0.042142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373380 0.000000 3 C 2.254345 2.369243 0.000000 4 C 2.234984 1.393813 1.569379 0.000000 5 O 3.359738 2.258707 2.511516 1.179834 0.000000 6 C 1.480233 2.429352 3.707562 3.617492 4.657278 7 H 2.113887 3.313941 4.078266 4.334500 5.445906 8 H 2.129224 2.595243 4.330092 3.921478 4.811782 9 H 2.116849 2.879140 4.205632 4.061288 5.042063 10 O 3.430751 3.516840 1.199122 2.460826 3.039004 11 C 1.342243 2.289706 1.445027 2.366670 3.528984 12 H 2.159238 3.317993 2.255221 3.423258 4.567388 6 7 8 9 10 6 C 0.000000 7 H 1.089847 0.000000 8 H 1.090811 1.784870 0.000000 9 H 1.094022 1.773191 1.767266 0.000000 10 O 4.855027 5.118572 5.510136 5.326094 0.000000 11 C 2.541605 2.712204 3.344771 3.101449 2.414702 12 H 2.908649 2.675446 3.827095 3.420787 2.878072 11 12 11 C 0.000000 12 H 1.077718 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9196655 1.9178910 1.2982669 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7011647895 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.6970171239 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.558841438 A.U. after 8 cycles Convg = 0.7075D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10968181D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344230 0.001577309 0.000031072 2 8 -0.000519366 0.001809176 0.000573374 3 6 -0.000074458 -0.000118926 -0.000200357 4 6 -0.001047389 0.001038787 0.000123234 5 8 -0.000655597 0.001980443 0.000104057 6 6 0.000235173 -0.002983101 -0.000064917 7 1 -0.000320139 -0.000232992 0.000470632 8 1 0.000332212 -0.000092606 -0.000424584 9 1 0.000118054 -0.000937357 -0.000076538 10 8 0.002356953 -0.003789237 -0.000084250 11 6 -0.000110210 0.001594790 -0.000397007 12 1 0.000028997 0.000153713 -0.000054715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789237 RMS 0.001133927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000192 Magnitude of corrector gradient = 0.0068031872 Magnitude of analytic gradient = 0.0068035601 Magnitude of difference = 0.0000485030 Angle between gradients (degrees)= 0.4085 Pt 33 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.285500 0.051617 -0.013352 2 8 0 -0.547994 -1.106833 0.003496 3 6 0 0.834899 0.816739 -0.004691 4 6 0 0.799855 -0.752130 0.003282 5 8 0 1.666145 -1.553094 0.006842 6 6 0 -2.757909 -0.097945 0.012966 7 1 0 -3.226831 0.807436 -0.371838 8 1 0 -3.072366 -0.958615 -0.578810 9 1 0 -3.094821 -0.254577 1.041918 10 8 0 1.833020 1.481163 0.008288 11 6 0 -0.562860 1.182630 -0.026325 12 1 0 -0.957019 2.185566 -0.042093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373392 0.000000 3 C 2.254236 2.369090 0.000000 4 C 2.234948 1.393739 1.569281 0.000000 5 O 3.359719 2.258665 2.511416 1.179836 0.000000 6 C 1.480219 2.429336 3.707456 3.617421 4.657225 7 H 2.113892 3.313830 4.078301 4.334416 5.445798 8 H 2.129132 2.594900 4.329921 3.921168 4.811432 9 H 2.116835 2.879408 4.205450 4.061382 5.042254 10 O 3.430633 3.516671 1.199114 2.460703 3.038843 11 C 1.342225 2.289706 1.445017 2.366678 3.528987 12 H 2.159274 3.318022 2.255229 3.423262 4.567380 6 7 8 9 10 6 C 0.000000 7 H 1.089805 0.000000 8 H 1.090795 1.784834 0.000000 9 H 1.093977 1.773134 1.767182 0.000000 10 O 4.854919 5.118643 5.509992 5.325862 0.000000 11 C 2.541586 2.712360 3.344816 3.101215 2.414655 12 H 2.908721 2.675822 3.827353 3.420464 2.878027 11 12 11 C 0.000000 12 H 1.077725 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9199306 1.9179597 1.2983266 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7083547319 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.7042071643 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.558840967 A.U. after 8 cycles Convg = 0.5938D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.10968634D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361795 0.001578731 0.000034624 2 8 -0.000552010 0.001794301 0.000576324 3 6 -0.000057583 -0.000087121 -0.000202124 4 6 -0.001038551 0.001031321 0.000122851 5 8 -0.000648419 0.001973420 0.000103816 6 6 0.000246864 -0.003013677 -0.000081715 7 1 -0.000328823 -0.000208561 0.000462316 8 1 0.000322560 -0.000097496 -0.000433784 9 1 0.000112186 -0.000936496 -0.000047147 10 8 0.002381567 -0.003770939 -0.000083328 11 6 -0.000104966 0.001589726 -0.000397706 12 1 0.000028971 0.000146791 -0.000054127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003770939 RMS 0.001134617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000027 Magnitude of corrector gradient = 0.0068112682 Magnitude of analytic gradient = 0.0068077045 Magnitude of difference = 0.0000225022 Angle between gradients (degrees)= 0.1869 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001060949 Current lowest Hessian eigenvalue = 0.0000175816 Pt 33 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17060 NET REACTION COORDINATE UP TO THIS POINT = 5.63560 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286743 0.057063 -0.013228 2 8 0 -0.549469 -1.101846 0.005083 3 6 0 0.834686 0.816412 -0.005385 4 6 0 0.796262 -0.748551 0.003706 5 8 0 1.664349 -1.547606 0.007124 6 6 0 -2.757069 -0.108365 0.012719 7 1 0 -3.240022 0.798214 -0.352640 8 1 0 -3.058969 -0.962186 -0.596439 9 1 0 -3.089944 -0.293015 1.039158 10 8 0 1.839135 1.471318 0.008076 11 6 0 -0.563238 1.188140 -0.027700 12 1 0 -0.955832 2.191686 -0.044308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373672 0.000000 3 C 2.253249 2.365525 0.000000 4 C 2.233430 1.391335 1.565462 0.000000 5 O 3.359213 2.258251 2.505410 1.179862 0.000000 6 C 1.479830 2.420859 3.708940 3.610551 4.649772 7 H 2.116555 3.313196 4.089518 4.337171 5.448408 8 H 2.125980 2.584361 4.321262 3.907509 4.797576 9 H 2.116980 2.859638 4.210061 4.047502 5.024181 10 O 3.430989 3.510927 1.199167 2.452636 3.023980 11 C 1.342760 2.290262 1.446675 2.366432 3.528124 12 H 2.160343 3.318873 2.258062 3.423030 4.566212 6 7 8 9 10 6 C 0.000000 7 H 1.090237 0.000000 8 H 1.091434 1.786400 0.000000 9 H 1.094750 1.774938 1.767463 0.000000 10 O 4.860093 5.136246 5.502618 5.335899 0.000000 11 C 2.548618 2.724482 3.343059 3.117090 2.419270 12 H 2.921975 2.693391 3.830789 3.449937 2.886783 11 12 11 C 0.000000 12 H 1.077734 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9435929 1.9162868 1.3001523 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9039038360 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.8997612423 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559169973 A.U. after 12 cycles Convg = 0.3441D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11028953D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401424 0.001099535 0.000113707 2 8 -0.000507747 0.001257450 0.000525815 3 6 0.000177709 0.000173175 -0.000183023 4 6 -0.000701420 0.000704190 0.000121665 5 8 -0.000517492 0.001357347 0.000122303 6 6 -0.000162581 -0.002197737 0.000047173 7 1 -0.000144966 -0.000463666 0.000550295 8 1 0.000267748 0.000283100 -0.000266933 9 1 0.000298141 -0.000745225 -0.000512438 10 8 0.001697894 -0.002693687 -0.000124139 11 6 -0.000028861 0.001120291 -0.000346910 12 1 0.000023000 0.000105226 -0.000047513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002693687 RMS 0.000829879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.286807 0.056926 -0.013184 2 8 0 -0.549563 -1.101995 0.005199 3 6 0 0.834849 0.816619 -0.005429 4 6 0 0.796378 -0.748670 0.003753 5 8 0 1.664323 -1.547854 0.007186 6 6 0 -2.757145 -0.108184 0.012664 7 1 0 -3.240091 0.798596 -0.350735 8 1 0 -3.059532 -0.960257 -0.597987 9 1 0 -3.089204 -0.294830 1.038310 10 8 0 1.839091 1.471695 0.007996 11 6 0 -0.563178 1.187976 -0.027755 12 1 0 -0.955846 2.191499 -0.044446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373668 0.000000 3 C 2.253579 2.365965 0.000000 4 C 2.233592 1.391546 1.565789 0.000000 5 O 3.359301 2.258337 2.505777 1.179845 0.000000 6 C 1.479805 2.420978 3.709179 3.610793 4.649953 7 H 2.116443 3.313287 4.089584 4.337370 5.448597 8 H 2.125843 2.585317 4.321414 3.908312 4.798574 9 H 2.116131 2.858078 4.209858 4.046484 5.022879 10 O 3.431218 3.511347 1.199086 2.453017 3.024603 11 C 1.342804 2.290248 1.446681 2.366429 3.528137 12 H 2.160304 3.318830 2.257965 3.423041 4.566258 6 7 8 9 10 6 C 0.000000 7 H 1.089745 0.000000 8 H 1.091037 1.785301 0.000000 9 H 1.094099 1.774202 1.766676 0.000000 10 O 4.860188 5.136131 5.502555 5.335753 0.000000 11 C 2.548559 2.724297 3.342432 3.117052 2.419230 12 H 2.921726 2.692911 3.829552 3.450422 2.886614 11 12 11 C 0.000000 12 H 1.077741 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9426657 1.9162267 1.3000152 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8934094351 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.8892670476 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559172005 A.U. after 8 cycles Convg = 0.9397D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11027760D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285287 0.001152994 0.000044972 2 8 -0.000447270 0.001304893 0.000526284 3 6 0.000002459 -0.000005807 -0.000178999 4 6 -0.000750658 0.000746754 0.000123275 5 8 -0.000519196 0.001371343 0.000122227 6 6 0.000132315 -0.002221415 -0.000067124 7 1 -0.000243148 -0.000162736 0.000469635 8 1 0.000235000 0.000040301 -0.000397948 9 1 0.000130672 -0.000814556 -0.000130578 10 8 0.001785989 -0.002666368 -0.000125089 11 6 -0.000061767 0.001149562 -0.000339455 12 1 0.000020890 0.000105035 -0.000047199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666368 RMS 0.000831179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000332 Magnitude of corrector gradient = 0.0049512885 Magnitude of analytic gradient = 0.0049870752 Magnitude of difference = 0.0001045594 Angle between gradients (degrees)= 1.1328 Pt 34 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.286801 0.056821 -0.013178 2 8 0 -0.549577 -1.102099 0.005275 3 6 0 0.834908 0.816691 -0.005455 4 6 0 0.796457 -0.748755 0.003788 5 8 0 1.664314 -1.548034 0.007228 6 6 0 -2.757168 -0.108020 0.012625 7 1 0 -3.239969 0.799415 -0.349315 8 1 0 -3.059964 -0.959046 -0.599249 9 1 0 -3.089026 -0.296133 1.038037 10 8 0 1.839016 1.471984 0.007938 11 6 0 -0.563153 1.187853 -0.027788 12 1 0 -0.955893 2.191338 -0.044509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373657 0.000000 3 C 2.253688 2.366150 0.000000 4 C 2.233652 1.391640 1.565945 0.000000 5 O 3.359323 2.258356 2.505992 1.179845 0.000000 6 C 1.479804 2.421096 3.709235 3.610938 4.650072 7 H 2.116436 3.313562 4.089396 4.337539 5.448818 8 H 2.125929 2.586108 4.321558 3.908946 4.799325 9 H 2.116045 2.857443 4.210048 4.046173 5.022356 10 O 3.431306 3.511593 1.199092 2.453289 3.025067 11 C 1.342801 2.290231 1.446663 2.366429 3.528160 12 H 2.160242 3.318780 2.257908 3.423041 4.566297 6 7 8 9 10 6 C 0.000000 7 H 1.089741 0.000000 8 H 1.091019 1.785232 0.000000 9 H 1.094068 1.774190 1.766637 0.000000 10 O 4.860179 5.135763 5.502598 5.336004 0.000000 11 C 2.548456 2.723896 3.342127 3.117408 2.419177 12 H 2.921456 2.692092 3.828809 3.451039 2.886475 11 12 11 C 0.000000 12 H 1.077733 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9419484 1.9162286 1.2999376 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8847749002 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.8806323190 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559172158 A.U. after 8 cycles Convg = 0.5382D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11025745D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268988 0.001159302 0.000033798 2 8 -0.000424087 0.001327214 0.000522298 3 6 -0.000015103 -0.000035186 -0.000177169 4 6 -0.000763458 0.000755274 0.000123369 5 8 -0.000524083 0.001393725 0.000122612 6 6 0.000144048 -0.002214404 -0.000064433 7 1 -0.000238547 -0.000160168 0.000468655 8 1 0.000241640 0.000021707 -0.000403360 9 1 0.000117922 -0.000820883 -0.000114348 10 8 0.001777112 -0.002705533 -0.000125510 11 6 -0.000067307 0.001165490 -0.000337919 12 1 0.000020852 0.000113462 -0.000047993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705533 RMS 0.000836738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000456 Magnitude of corrector gradient = 0.0050139986 Magnitude of analytic gradient = 0.0050204305 Magnitude of difference = 0.0000879105 Angle between gradients (degrees)= 1.0012 Pt 34 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.286797 0.056875 -0.013175 2 8 0 -0.549555 -1.102051 0.005205 3 6 0 0.834865 0.816633 -0.005432 4 6 0 0.796420 -0.748712 0.003759 5 8 0 1.664332 -1.547935 0.007194 6 6 0 -2.757156 -0.108082 0.012654 7 1 0 -3.240130 0.798795 -0.350186 8 1 0 -3.059664 -0.959735 -0.598385 9 1 0 -3.089084 -0.295337 1.038076 10 8 0 1.839033 1.471838 0.007983 11 6 0 -0.563168 1.187911 -0.027753 12 1 0 -0.955857 2.191426 -0.044435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373672 0.000000 3 C 2.253606 2.366026 0.000000 4 C 2.233618 1.391581 1.565844 0.000000 5 O 3.359315 2.258343 2.505864 1.179848 0.000000 6 C 1.479809 2.421061 3.709184 3.610871 4.650029 7 H 2.116490 3.313414 4.089591 4.337486 5.448725 8 H 2.125800 2.585580 4.321392 3.908515 4.798838 9 H 2.115992 2.857765 4.209841 4.046295 5.022618 10 O 3.431236 3.511448 1.199095 2.453142 3.024822 11 C 1.342793 2.290240 1.446666 2.366428 3.528149 12 H 2.160279 3.318816 2.257933 3.423041 4.566276 6 7 8 9 10 6 C 0.000000 7 H 1.089652 0.000000 8 H 1.090960 1.785105 0.000000 9 H 1.093952 1.774038 1.766436 0.000000 10 O 4.860157 5.136066 5.502496 5.335761 0.000000 11 C 2.548493 2.724243 3.342229 3.117093 2.419187 12 H 2.921588 2.692733 3.829188 3.450577 2.886514 11 12 11 C 0.000000 12 H 1.077741 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9423493 1.9162407 1.2999845 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8909720981 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 349.8868297409 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559171478 A.U. after 8 cycles Convg = 0.5804D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11027426D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286760 0.001161886 0.000034657 2 8 -0.000446203 0.001317770 0.000526453 3 6 0.000006272 -0.000004230 -0.000178628 4 6 -0.000752951 0.000746611 0.000123114 5 8 -0.000523630 0.001383575 0.000122191 6 6 0.000192444 -0.002245276 -0.000098150 7 1 -0.000253911 -0.000105728 0.000451642 8 1 0.000226130 -0.000004745 -0.000430507 9 1 0.000099653 -0.000826032 -0.000040239 10 8 0.001778911 -0.002691127 -0.000125111 11 6 -0.000061195 0.001161279 -0.000337926 12 1 0.000021241 0.000106018 -0.000047494 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691127 RMS 0.000837022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000198 Magnitude of corrector gradient = 0.0050326372 Magnitude of analytic gradient = 0.0050221305 Magnitude of difference = 0.0000488686 Angle between gradients (degrees)= 0.5439 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001501716 Current lowest Hessian eigenvalue = 0.0000169879 Pt 34 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17021 NET REACTION COORDINATE UP TO THIS POINT = 5.80582 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288057 0.061964 -0.013006 2 8 0 -0.551080 -1.097402 0.007052 3 6 0 0.834877 0.816592 -0.006214 4 6 0 0.793091 -0.745409 0.004300 5 8 0 1.662500 -1.543022 0.007618 6 6 0 -2.756399 -0.117977 0.012292 7 1 0 -3.252906 0.791858 -0.326007 8 1 0 -3.047625 -0.958830 -0.620385 9 1 0 -3.083234 -0.338465 1.033948 10 8 0 1.844881 1.462896 0.007574 11 6 0 -0.563462 1.193025 -0.029245 12 1 0 -0.954783 2.197070 -0.046902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373924 0.000000 3 C 2.253078 2.363139 0.000000 4 C 2.232337 1.389497 1.562595 0.000000 5 O 3.358898 2.257989 2.500586 1.179860 0.000000 6 C 1.479542 2.413034 3.710933 3.604527 4.643000 7 H 2.119279 3.313623 4.100348 4.340782 5.451990 8 H 2.122972 2.577910 4.313138 3.897035 4.787583 9 H 2.116392 2.835896 4.215174 4.031337 5.002630 10 O 3.431958 3.506530 1.199169 2.445993 3.011446 11 C 1.343355 2.290748 1.448304 2.366197 3.527354 12 H 2.161226 3.319552 2.260588 3.422845 4.565242 6 7 8 9 10 6 C 0.000000 7 H 1.090305 0.000000 8 H 1.091846 1.787095 0.000000 9 H 1.095088 1.776484 1.767184 0.000000 10 O 4.865281 5.152572 5.495062 5.346462 0.000000 11 C 2.555274 2.735345 3.339311 3.134500 2.423696 12 H 2.934069 2.708115 3.829958 3.482452 2.894840 11 12 11 C 0.000000 12 H 1.077752 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9636444 1.9145534 1.3015279 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0515700622 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.0474320359 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559423894 A.U. after 12 cycles Convg = 0.3618D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11080264D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279928 0.000728547 0.000134446 2 8 -0.000330561 0.000849413 0.000460647 3 6 0.000156118 0.000146273 -0.000158155 4 6 -0.000458835 0.000456900 0.000121214 5 8 -0.000400000 0.000820796 0.000142413 6 6 -0.000307675 -0.001495915 0.000112142 7 1 -0.000012607 -0.000509435 0.000571086 8 1 0.000194767 0.000477676 -0.000160090 9 1 0.000347422 -0.000566969 -0.000733210 10 8 0.001074917 -0.001719355 -0.000168403 11 6 -0.000000809 0.000740716 -0.000282569 12 1 0.000017189 0.000071354 -0.000039521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719355 RMS 0.000577511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.288056 0.061760 -0.012940 2 8 0 -0.551083 -1.097595 0.007190 3 6 0 0.834993 0.816731 -0.006268 4 6 0 0.793260 -0.745591 0.004370 5 8 0 1.662474 -1.543402 0.007717 6 6 0 -2.756405 -0.117638 0.012211 7 1 0 -3.252675 0.792473 -0.323566 8 1 0 -3.048483 -0.956132 -0.622263 9 1 0 -3.082341 -0.340462 1.032658 10 8 0 1.844636 1.463442 0.007443 11 6 0 -0.563400 1.192792 -0.029298 12 1 0 -0.954753 2.196832 -0.047074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373914 0.000000 3 C 2.253299 2.363478 0.000000 4 C 2.232486 1.389666 1.562915 0.000000 5 O 3.358958 2.258003 2.501029 1.179850 0.000000 6 C 1.479482 2.413253 3.711000 3.604790 4.643201 7 H 2.118999 3.313662 4.100035 4.340826 5.452040 8 H 2.122849 2.579386 4.313221 3.898203 4.789037 9 H 2.115306 2.834097 4.214732 4.030111 5.001084 10 O 3.432037 3.506904 1.199084 2.446472 3.012357 11 C 1.343363 2.290711 1.448259 2.366218 3.527413 12 H 2.161200 3.319509 2.260428 3.422871 4.565329 6 7 8 9 10 6 C 0.000000 7 H 1.089647 0.000000 8 H 1.091302 1.785646 0.000000 9 H 1.094166 1.775359 1.766058 0.000000 10 O 4.865122 5.151926 5.494860 5.346049 0.000000 11 C 2.555038 2.734784 3.338431 3.134276 2.423476 12 H 2.933638 2.707234 3.828280 3.482860 2.894376 11 12 11 C 0.000000 12 H 1.077761 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9623291 1.9146632 1.3014234 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0468002667 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.0426624616 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559427192 A.U. after 8 cycles Convg = 0.8222D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11077774D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184761 0.000787734 0.000050012 2 8 -0.000305131 0.000886234 0.000462452 3 6 0.000004892 0.000005665 -0.000153778 4 6 -0.000502428 0.000493390 0.000122279 5 8 -0.000392414 0.000852313 0.000142294 6 6 0.000068541 -0.001508408 -0.000062187 7 1 -0.000157534 -0.000109992 0.000463545 8 1 0.000157635 0.000155309 -0.000353503 9 1 0.000130959 -0.000688902 -0.000190013 10 8 0.001199867 -0.001711061 -0.000168401 11 6 -0.000033815 0.000770888 -0.000274446 12 1 0.000014190 0.000066830 -0.000038256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711061 RMS 0.000565066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000724 Magnitude of corrector gradient = 0.0033427291 Magnitude of analytic gradient = 0.0033903975 Magnitude of difference = 0.0001840200 Angle between gradients (degrees)= 3.0254 Pt 35 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.288008 0.061591 -0.012926 2 8 0 -0.551042 -1.097755 0.007268 3 6 0 0.835022 0.816767 -0.006294 4 6 0 0.793387 -0.745731 0.004415 5 8 0 1.662486 -1.543670 0.007781 6 6 0 -2.756400 -0.117308 0.012160 7 1 0 -3.252317 0.793654 -0.321801 8 1 0 -3.049126 -0.954419 -0.623793 9 1 0 -3.082167 -0.341879 1.032232 10 8 0 1.844420 1.463869 0.007352 11 6 0 -0.563375 1.192600 -0.029317 12 1 0 -0.954812 2.196592 -0.047103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373903 0.000000 3 C 2.253351 2.363631 0.000000 4 C 2.232549 1.389755 1.563090 0.000000 5 O 3.358973 2.257995 2.501311 1.179852 0.000000 6 C 1.479463 2.413484 3.710949 3.604992 4.643391 7 H 2.118922 3.314001 4.099563 4.340950 5.452246 8 H 2.122964 2.580545 4.313353 3.899116 4.790135 9 H 2.115219 2.833460 4.214898 4.029817 5.000553 10 O 3.432040 3.507158 1.199088 2.446837 3.013037 11 C 1.343333 2.290680 1.448203 2.366235 3.527464 12 H 2.161115 3.319444 2.260329 3.422882 4.565394 6 7 8 9 10 6 C 0.000000 7 H 1.089640 0.000000 8 H 1.091275 1.785566 0.000000 9 H 1.094122 1.775329 1.765989 0.000000 10 O 4.864945 5.151141 5.494839 5.346248 0.000000 11 C 2.554787 2.734065 3.337972 3.134617 2.423305 12 H 2.933148 2.705960 3.827218 3.483452 2.894055 11 12 11 C 0.000000 12 H 1.077748 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9612770 1.9147559 1.3013515 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0389808576 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.0348427244 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559427462 A.U. after 8 cycles Convg = 0.4442D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11074054D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180872 0.000793888 0.000039552 2 8 -0.000301016 0.000907269 0.000457731 3 6 0.000001777 -0.000005072 -0.000152483 4 6 -0.000516271 0.000503817 0.000121673 5 8 -0.000394458 0.000885206 0.000142592 6 6 0.000074590 -0.001512822 -0.000059058 7 1 -0.000155882 -0.000108092 0.000460006 8 1 0.000164867 0.000130930 -0.000364429 9 1 0.000117660 -0.000697614 -0.000165684 10 8 0.001212683 -0.001765210 -0.000167680 11 6 -0.000037384 0.000789346 -0.000272417 12 1 0.000014308 0.000078353 -0.000039804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765210 RMS 0.000574394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000819 Magnitude of corrector gradient = 0.0034218729 Magnitude of analytic gradient = 0.0034463642 Magnitude of difference = 0.0001558317 Angle between gradients (degrees)= 2.5679 Pt 35 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.288022 0.061691 -0.012925 2 8 0 -0.551052 -1.097676 0.007172 3 6 0 0.834987 0.816718 -0.006263 4 6 0 0.793321 -0.745654 0.004369 5 8 0 1.662499 -1.543511 0.007721 6 6 0 -2.756411 -0.117427 0.012209 7 1 0 -3.252640 0.792749 -0.322905 8 1 0 -3.048714 -0.955357 -0.622627 9 1 0 -3.082237 -0.340906 1.032267 10 8 0 1.844519 1.463640 0.007433 11 6 0 -0.563389 1.192700 -0.029275 12 1 0 -0.954771 2.196725 -0.046997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373921 0.000000 3 C 2.253282 2.363512 0.000000 4 C 2.232509 1.389700 1.562964 0.000000 5 O 3.358969 2.258003 2.501130 1.179855 0.000000 6 C 1.479487 2.413404 3.710944 3.604904 4.643329 7 H 2.119022 3.313794 4.099943 4.340921 5.452157 8 H 2.122771 2.579770 4.313153 3.898504 4.789446 9 H 2.115116 2.833799 4.214650 4.029931 5.000847 10 O 3.432010 3.507008 1.199105 2.446632 3.012655 11 C 1.343333 2.290699 1.448222 2.366223 3.527435 12 H 2.161154 3.319487 2.260379 3.422873 4.565354 6 7 8 9 10 6 C 0.000000 7 H 1.089479 0.000000 8 H 1.091139 1.785299 0.000000 9 H 1.093903 1.775022 1.765602 0.000000 10 O 4.865014 5.151723 5.494748 5.345989 0.000000 11 C 2.554897 2.734639 3.338122 3.134233 2.423381 12 H 2.933379 2.706931 3.827736 3.482886 2.894201 11 12 11 C 0.000000 12 H 1.077757 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9619111 1.9147143 1.3013964 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0457255695 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.0415878441 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559426487 A.U. after 8 cycles Convg = 0.5928D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11077326D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203679 0.000794554 0.000039493 2 8 -0.000314390 0.000900339 0.000462990 3 6 0.000036651 0.000032550 -0.000153460 4 6 -0.000503881 0.000490285 0.000121441 5 8 -0.000398786 0.000870334 0.000142074 6 6 0.000173676 -0.001533562 -0.000110848 7 1 -0.000184665 -0.000008203 0.000429846 8 1 0.000139051 0.000067320 -0.000425560 9 1 0.000084274 -0.000715800 -0.000026641 10 8 0.001186351 -0.001753418 -0.000168086 11 6 -0.000029763 0.000785138 -0.000271726 12 1 0.000015161 0.000070462 -0.000039524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753418 RMS 0.000572913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000617 Magnitude of corrector gradient = 0.0034607456 Magnitude of analytic gradient = 0.0034374801 Magnitude of difference = 0.0000944829 Angle between gradients (degrees)= 1.5213 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002258279 Current lowest Hessian eigenvalue = 0.0000104683 Pt 35 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.288013 0.061631 -0.012928 2 8 0 -0.551039 -1.097731 0.007168 3 6 0 0.834999 0.816737 -0.006259 4 6 0 0.793366 -0.745701 0.004368 5 8 0 1.662512 -1.543591 0.007720 6 6 0 -2.756406 -0.117388 0.012198 7 1 0 -3.252573 0.793026 -0.322594 8 1 0 -3.048824 -0.955121 -0.622966 9 1 0 -3.082200 -0.341214 1.032302 10 8 0 1.844446 1.463776 0.007431 11 6 0 -0.563383 1.192637 -0.029267 12 1 0 -0.954787 2.196649 -0.046998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373920 0.000000 3 C 2.253312 2.363571 0.000000 4 C 2.232538 1.389733 1.563029 0.000000 5 O 3.358983 2.258008 2.501224 1.179853 0.000000 6 C 1.479478 2.413450 3.710947 3.604958 4.643373 7 H 2.119039 3.313909 4.099864 4.340992 5.452243 8 H 2.122825 2.579987 4.313223 3.898696 4.789650 9 H 2.115158 2.833724 4.214725 4.029922 5.000776 10 O 3.432015 3.507088 1.199095 2.446746 3.012865 11 C 1.343328 2.290691 1.448207 2.366232 3.527452 12 H 2.161135 3.319471 2.260343 3.422879 4.565374 6 7 8 9 10 6 C 0.000000 7 H 1.089551 0.000000 8 H 1.091209 1.785429 0.000000 9 H 1.094007 1.775182 1.765760 0.000000 10 O 4.864971 5.151547 5.494775 5.346044 0.000000 11 C 2.554846 2.734497 3.338077 3.134337 2.423325 12 H 2.933276 2.706646 3.827582 3.483034 2.894093 11 12 11 C 0.000000 12 H 1.077753 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9615610 1.9147373 1.3013712 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0420462997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.0379084089 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559426133 A.U. after 7 cycles Convg = 0.7443D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11075858D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194609 0.000795943 0.000038646 2 8 -0.000307413 0.000907567 0.000462371 3 6 0.000019719 0.000015288 -0.000153548 4 6 -0.000512030 0.000498418 0.000121725 5 8 -0.000398567 0.000878092 0.000141931 6 6 0.000128529 -0.001544778 -0.000089018 7 1 -0.000166243 -0.000051624 0.000445215 8 1 0.000148670 0.000101978 -0.000396498 9 1 0.000099032 -0.000703410 -0.000091363 10 8 0.001203246 -0.001761006 -0.000167710 11 6 -0.000034743 0.000789855 -0.000272703 12 1 0.000014408 0.000073676 -0.000039048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761006 RMS 0.000575667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000089 Magnitude of corrector gradient = 0.0034371974 Magnitude of analytic gradient = 0.0034540047 Magnitude of difference = 0.0000359245 Angle between gradients (degrees)= 0.5280 Pt 35 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16900 NET REACTION COORDINATE UP TO THIS POINT = 5.97482 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289179 0.066251 -0.012661 2 8 0 -0.552477 -1.093526 0.009284 3 6 0 0.835142 0.816847 -0.007142 4 6 0 0.790397 -0.742798 0.005066 5 8 0 1.660686 -1.539454 0.008371 6 6 0 -2.755648 -0.126269 0.011687 7 1 0 -3.264370 0.788905 -0.292767 8 1 0 -3.038663 -0.948346 -0.649673 9 1 0 -3.075267 -0.388936 1.026042 10 8 0 1.849677 1.456016 0.006712 11 6 0 -0.563582 1.197222 -0.030841 12 1 0 -0.953752 2.201710 -0.049687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374153 0.000000 3 C 2.253035 2.361204 0.000000 4 C 2.231482 1.387926 1.560335 0.000000 5 O 3.358636 2.257641 2.496781 1.179862 0.000000 6 C 1.479253 2.406149 3.712627 3.599248 4.636929 7 H 2.121808 3.314989 4.109546 4.344647 5.456017 8 H 2.120351 2.576125 4.305243 3.890068 4.781873 9 H 2.115706 2.809754 4.220508 4.013848 4.978816 10 O 3.432817 3.502929 1.199170 2.440668 3.001427 11 C 1.343843 2.291126 1.449716 2.366057 3.526798 12 H 2.161959 3.320103 2.262697 3.422745 4.564533 6 7 8 9 10 6 C 0.000000 7 H 1.090429 0.000000 8 H 1.092385 1.787839 0.000000 9 H 1.095476 1.778293 1.767004 0.000000 10 O 4.869565 5.166062 5.487045 5.357047 0.000000 11 C 2.560974 2.744008 3.333532 3.153008 2.427386 12 H 2.944500 2.719202 3.824877 3.517025 2.901457 11 12 11 C 0.000000 12 H 1.077768 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9797566 1.9132954 1.3026812 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1731913684 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.1690567744 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559615038 A.U. after 12 cycles Convg = 0.3916D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11131266D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.49D-01 1.48D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 6.65D-02 8.38D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 2.04D-03 1.67D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 3.04D-05 1.06D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 3.38D-07 9.79D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 19 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.96D-09 6.33D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.12D-11 5.54D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 187 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160729 0.000418041 0.000153550 2 8 -0.000184749 0.000505034 0.000381278 3 6 0.000108034 0.000105696 -0.000133236 4 6 -0.000261419 0.000247449 0.000116833 5 8 -0.000270661 0.000396212 0.000163337 6 6 -0.000468310 -0.000934706 0.000176064 7 1 0.000135932 -0.000609705 0.000580010 8 1 0.000142332 0.000688317 0.000003375 9 1 0.000386259 -0.000356529 -0.000990081 10 8 0.000552219 -0.000922807 -0.000210621 11 6 0.000007765 0.000418685 -0.000211842 12 1 0.000013326 0.000044313 -0.000028666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990081 RMS 0.000412472 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= -0.0000197905 Current lowest Hessian eigenvalue = 0.0007677445 Pt 36 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.289075 0.065878 -0.012564 2 8 0 -0.552377 -1.093876 0.009390 3 6 0 0.835181 0.816907 -0.007191 4 6 0 0.790675 -0.743106 0.005146 5 8 0 1.660738 -1.540007 0.008510 6 6 0 -2.755614 -0.125494 0.011600 7 1 0 -3.263528 0.790061 -0.289464 8 1 0 -3.040127 -0.944129 -0.651896 9 1 0 -3.074434 -0.390981 1.023893 10 8 0 1.849139 1.456883 0.006524 11 6 0 -0.563530 1.196808 -0.030844 12 1 0 -0.953761 2.201275 -0.049717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374130 0.000000 3 C 2.253117 2.361500 0.000000 4 C 2.231620 1.388109 1.560696 0.000000 5 O 3.358676 2.257634 2.497366 1.179862 0.000000 6 C 1.479170 2.406662 3.712450 3.599674 4.637351 7 H 2.121221 3.314947 4.108505 4.344416 5.455859 8 H 2.120152 2.578492 4.305219 3.891934 4.784280 9 H 2.114348 2.807855 4.219860 4.012593 4.977260 10 O 3.432731 3.503378 1.199111 2.441372 3.002807 11 C 1.343783 2.291064 1.449578 2.366101 3.526907 12 H 2.161882 3.320033 2.262431 3.422783 4.564667 6 7 8 9 10 6 C 0.000000 7 H 1.089430 0.000000 8 H 1.091484 1.785688 0.000000 9 H 1.094014 1.776380 1.765055 0.000000 10 O 4.869055 5.164457 5.486647 5.356418 0.000000 11 C 2.560375 2.742684 3.332094 3.152488 2.426933 12 H 2.943516 2.717356 3.822186 3.517056 2.900608 11 12 11 C 0.000000 12 H 1.077770 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9777879 1.9135845 1.3025799 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1728880437 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.1687537752 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559620686 A.U. after 9 cycles Convg = 0.3900D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11125653D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120780 0.000480766 0.000063972 2 8 -0.000185812 0.000541680 0.000383377 3 6 0.000040418 0.000029251 -0.000129646 4 6 -0.000296346 0.000278890 0.000116241 5 8 -0.000278095 0.000456857 0.000162535 6 6 0.000084485 -0.000927826 -0.000100422 7 1 -0.000103747 -0.000009608 0.000418097 8 1 0.000075626 0.000188566 -0.000353441 9 1 0.000094775 -0.000581013 -0.000122279 10 8 0.000688875 -0.000972110 -0.000208474 11 6 -0.000007189 0.000474392 -0.000200696 12 1 0.000007789 0.000040155 -0.000029266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972110 RMS 0.000355824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002140 Magnitude of corrector gradient = 0.0020902499 Magnitude of analytic gradient = 0.0021349449 Magnitude of difference = 0.0000718200 Angle between gradients (degrees)= 1.5248 Pt 36 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.289011 0.065632 -0.012521 2 8 0 -0.552297 -1.094093 0.009467 3 6 0 0.835216 0.816941 -0.007222 4 6 0 0.790847 -0.743290 0.005203 5 8 0 1.660770 -1.540341 0.008613 6 6 0 -2.755615 -0.125053 0.011508 7 1 0 -3.262920 0.791414 -0.288091 8 1 0 -3.040998 -0.942432 -0.653282 9 1 0 -3.074426 -0.391815 1.023573 10 8 0 1.848835 1.457418 0.006377 11 6 0 -0.563504 1.196557 -0.030826 12 1 0 -0.953842 2.200972 -0.049717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374115 0.000000 3 C 2.253183 2.361677 0.000000 4 C 2.231698 1.388206 1.560911 0.000000 5 O 3.358691 2.257610 2.497712 1.179859 0.000000 6 C 1.479143 2.407001 3.712381 3.599951 4.637618 7 H 2.121088 3.315291 4.107829 4.344463 5.455991 8 H 2.120431 2.579898 4.305558 3.893109 4.785627 9 H 2.114346 2.807622 4.220063 4.012599 4.977081 10 O 3.432711 3.503663 1.199091 2.441814 3.003653 11 C 1.343758 2.291031 1.449512 2.366130 3.526976 12 H 2.161804 3.319969 2.262317 3.422811 4.564759 6 7 8 9 10 6 C 0.000000 7 H 1.089509 0.000000 8 H 1.091558 1.785731 0.000000 9 H 1.094111 1.776520 1.765259 0.000000 10 O 4.868799 5.163363 5.486793 5.356571 0.000000 11 C 2.560037 2.741746 3.331771 3.152684 2.426688 12 H 2.942876 2.715790 3.821190 3.517296 2.900176 11 12 11 C 0.000000 12 H 1.077762 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9764388 1.9137031 1.3024917 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1624164570 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.1582816693 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559620689 A.U. after 8 cycles Convg = 0.5256D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11119592D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103744 0.000499150 0.000041871 2 8 -0.000191502 0.000563695 0.000381286 3 6 0.000001818 0.000002425 -0.000126964 4 6 -0.000316392 0.000300215 0.000115834 5 8 -0.000272263 0.000491681 0.000161989 6 6 0.000025909 -0.000949180 -0.000068561 7 1 -0.000085161 -0.000056612 0.000433376 8 1 0.000106037 0.000210257 -0.000316652 9 1 0.000101633 -0.000575556 -0.000186177 10 8 0.000741838 -0.001020822 -0.000206900 11 6 -0.000017437 0.000486068 -0.000198475 12 1 0.000009264 0.000048679 -0.000030628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020822 RMS 0.000367971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000177 Magnitude of corrector gradient = 0.0021517809 Magnitude of analytic gradient = 0.0022078246 Magnitude of difference = 0.0002008934 Angle between gradients (degrees)= 5.0729 Pt 36 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.289045 0.065784 -0.012547 2 8 0 -0.552329 -1.093961 0.009370 3 6 0 0.835191 0.816901 -0.007187 4 6 0 0.790744 -0.743173 0.005148 5 8 0 1.660761 -1.540127 0.008522 6 6 0 -2.755635 -0.125363 0.011585 7 1 0 -3.263429 0.790138 -0.289352 8 1 0 -3.040368 -0.943756 -0.651866 9 1 0 -3.074497 -0.390859 1.023658 10 8 0 1.849025 1.457094 0.006502 11 6 0 -0.563522 1.196715 -0.030817 12 1 0 -0.953796 2.201164 -0.049667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374133 0.000000 3 C 2.253127 2.361541 0.000000 4 C 2.231647 1.388134 1.560755 0.000000 5 O 3.358683 2.257617 2.497477 1.179863 0.000000 6 C 1.479191 2.406812 3.712444 3.599797 4.637469 7 H 2.121203 3.314986 4.108408 4.344433 5.455870 8 H 2.120150 2.578785 4.305285 3.892213 4.784599 9 H 2.114258 2.807929 4.219832 4.012677 4.977348 10 O 3.432723 3.503483 1.199123 2.441543 3.003128 11 C 1.343771 2.291056 1.449557 2.366114 3.526937 12 H 2.161855 3.320017 2.262402 3.422798 4.564708 6 7 8 9 10 6 C 0.000000 7 H 1.089294 0.000000 8 H 1.091333 1.785375 0.000000 9 H 1.093825 1.776076 1.764722 0.000000 10 O 4.868993 5.164257 5.486684 5.356361 0.000000 11 C 2.560282 2.742561 3.331979 3.152349 2.426845 12 H 2.943315 2.717140 3.821905 3.516814 2.900449 11 12 11 C 0.000000 12 H 1.077770 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9773265 1.9136165 1.3025410 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1702926616 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.1661584760 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559619418 A.U. after 8 cycles Convg = 0.6369D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11124052D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134157 0.000489465 0.000053852 2 8 -0.000196372 0.000553315 0.000385458 3 6 0.000049408 0.000047862 -0.000128981 4 6 -0.000299618 0.000282204 0.000115261 5 8 -0.000276325 0.000471255 0.000162277 6 6 0.000169878 -0.000927801 -0.000120684 7 1 -0.000129849 0.000075217 0.000392474 8 1 0.000064654 0.000109495 -0.000418599 9 1 0.000066366 -0.000609254 -0.000004245 10 8 0.000685634 -0.001008679 -0.000208015 11 6 -0.000009673 0.000475628 -0.000199146 12 1 0.000010054 0.000041293 -0.000029652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008679 RMS 0.000362471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001336 Magnitude of corrector gradient = 0.0022109229 Magnitude of analytic gradient = 0.0021748247 Magnitude of difference = 0.0001588342 Angle between gradients (degrees)= 4.0424 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002217739 Current lowest Hessian eigenvalue = 0.0000068867 Pt 36 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.289027 0.065683 -0.012546 2 8 0 -0.552305 -1.094056 0.009347 3 6 0 0.835201 0.816919 -0.007176 4 6 0 0.790816 -0.743248 0.005138 5 8 0 1.660791 -1.540244 0.008515 6 6 0 -2.755631 -0.125173 0.011577 7 1 0 -3.263192 0.790764 -0.288904 8 1 0 -3.040671 -0.943238 -0.652384 9 1 0 -3.074453 -0.391112 1.023742 10 8 0 1.848895 1.457297 0.006508 11 6 0 -0.563514 1.196607 -0.030791 12 1 0 -0.953827 2.201035 -0.049617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374130 0.000000 3 C 2.253159 2.361625 0.000000 4 C 2.231687 1.388186 1.560846 0.000000 5 O 3.358701 2.257627 2.497612 1.179861 0.000000 6 C 1.479168 2.406945 3.712406 3.599909 4.637588 7 H 2.121190 3.315178 4.108148 4.344495 5.455976 8 H 2.120276 2.579263 4.305441 3.892637 4.785076 9 H 2.114309 2.807910 4.219896 4.012712 4.977322 10 O 3.432711 3.503594 1.199103 2.441706 3.003438 11 C 1.343760 2.291042 1.449525 2.366122 3.526958 12 H 2.161819 3.319989 2.262344 3.422803 4.564732 6 7 8 9 10 6 C 0.000000 7 H 1.089425 0.000000 8 H 1.091477 1.785607 0.000000 9 H 1.094006 1.776371 1.765045 0.000000 10 O 4.868870 5.163814 5.486762 5.356374 0.000000 11 C 2.560132 2.742188 3.331910 3.152413 2.426740 12 H 2.943040 2.716486 3.821609 3.516871 2.900267 11 12 11 C 0.000000 12 H 1.077765 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9767941 1.9136618 1.3025088 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1651702812 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.1610357526 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559619057 A.U. after 7 cycles Convg = 0.9691D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11121655D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115563 0.000497510 0.000049151 2 8 -0.000193120 0.000563095 0.000384745 3 6 0.000020786 0.000021299 -0.000128847 4 6 -0.000312302 0.000294046 0.000115680 5 8 -0.000276898 0.000482523 0.000161764 6 6 0.000085752 -0.000961089 -0.000092169 7 1 -0.000098171 -0.000004136 0.000419580 8 1 0.000085163 0.000176465 -0.000354672 9 1 0.000087535 -0.000584720 -0.000118668 10 8 0.000722309 -0.001015925 -0.000207246 11 6 -0.000015019 0.000484700 -0.000199426 12 1 0.000009529 0.000046233 -0.000029891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015925 RMS 0.000366823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000342 Magnitude of corrector gradient = 0.0021694609 Magnitude of analytic gradient = 0.0022009374 Magnitude of difference = 0.0000736240 Angle between gradients (degrees)= 1.7452 Pt 36 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16741 NET REACTION COORDINATE UP TO THIS POINT = 6.14222 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289973 0.069565 -0.012116 2 8 0 -0.553511 -1.090538 0.011643 3 6 0 0.835402 0.817100 -0.008142 4 6 0 0.788381 -0.740933 0.005998 5 8 0 1.659097 -1.537136 0.009463 6 6 0 -2.754849 -0.132602 0.010863 7 1 0 -3.273242 0.789887 -0.253067 8 1 0 -3.033107 -0.929236 -0.683783 9 1 0 -3.066745 -0.442859 1.014461 10 8 0 1.853110 1.451209 0.005365 11 6 0 -0.563631 1.200401 -0.032300 12 1 0 -0.952898 2.205228 -0.052275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374330 0.000000 3 C 2.253008 2.359778 0.000000 4 C 2.230872 1.386697 1.558806 0.000000 5 O 3.358418 2.257230 2.494236 1.179872 0.000000 6 C 1.478939 2.400736 3.713785 3.595076 4.632023 7 H 2.123741 3.317079 4.116028 4.348254 5.460030 8 H 2.118314 2.580316 4.297853 3.887805 4.781936 9 H 2.115031 2.782352 4.226105 3.995979 4.953892 10 O 3.433398 3.500335 1.199169 2.437034 2.994640 11 C 1.344162 2.291383 1.450792 2.366047 3.526524 12 H 2.162473 3.320493 2.264259 3.422764 4.564167 6 7 8 9 10 6 C 0.000000 7 H 1.090586 0.000000 8 H 1.092972 1.788454 0.000000 9 H 1.095786 1.780149 1.766841 0.000000 10 O 4.872553 5.175290 5.478737 5.367564 0.000000 11 C 2.565190 2.749410 3.325372 3.172002 2.430012 12 H 2.952366 2.725345 3.814569 3.552272 2.906123 11 12 11 C 0.000000 12 H 1.077778 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9907425 1.9126521 1.3035572 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2636568587 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.2595241648 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559761008 A.U. after 12 cycles Convg = 0.4520D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11178924D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094316 0.000175183 0.000172616 2 8 -0.000080631 0.000235767 0.000289066 3 6 0.000090982 0.000084578 -0.000108953 4 6 -0.000106424 0.000093550 0.000105823 5 8 -0.000160807 0.000115848 0.000182214 6 6 -0.000675558 -0.000542507 0.000205871 7 1 0.000275264 -0.000750666 0.000555559 8 1 0.000120068 0.000866321 0.000200445 9 1 0.000407704 -0.000130671 -0.001206264 10 8 0.000194101 -0.000359852 -0.000245553 11 6 0.000022602 0.000193829 -0.000133874 12 1 0.000007014 0.000018620 -0.000016949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206264 RMS 0.000365707 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= -0.0000186776 Current lowest Hessian eigenvalue = 0.0006428778 Pt 37 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.289831 0.069027 -0.011969 2 8 0 -0.553347 -1.091024 0.011729 3 6 0 0.835429 0.817141 -0.008198 4 6 0 0.788754 -0.741325 0.006099 5 8 0 1.659221 -1.537797 0.009689 6 6 0 -2.754857 -0.131560 0.010722 7 1 0 -3.271854 0.791121 -0.250211 8 1 0 -3.035053 -0.924533 -0.685564 9 1 0 -3.066266 -0.443770 1.011937 10 8 0 1.852416 1.452302 0.005069 11 6 0 -0.563582 1.199842 -0.032233 12 1 0 -0.952978 2.204619 -0.052215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374296 0.000000 3 C 2.253091 2.360125 0.000000 4 C 2.231033 1.386923 1.559230 0.000000 5 O 3.358461 2.257226 2.494932 1.179871 0.000000 6 C 1.478868 2.401503 3.713562 3.595693 4.632665 7 H 2.122874 3.316830 4.114489 4.347714 5.459570 8 H 2.118181 2.583177 4.298009 3.890175 4.784943 9 H 2.113543 2.781028 4.225375 3.995175 4.952941 10 O 3.433286 3.500893 1.199112 2.437904 2.996338 11 C 1.344095 2.291311 1.450611 2.366096 3.526653 12 H 2.162369 3.320400 2.263941 3.422807 4.564328 6 7 8 9 10 6 C 0.000000 7 H 1.089363 0.000000 8 H 1.091847 1.785798 0.000000 9 H 1.094021 1.777706 1.764544 0.000000 10 O 4.871921 5.173052 5.478473 5.366778 0.000000 11 C 2.564402 2.747599 3.323850 3.170990 2.429439 12 H 2.951010 2.722933 3.811530 3.551390 2.905081 11 12 11 C 0.000000 12 H 1.077777 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9883163 1.9129744 1.3034181 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2619524790 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.2578202033 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559768763 A.U. after 9 cycles Convg = 0.6820D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11168755D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049986 0.000255124 0.000064554 2 8 -0.000096073 0.000282082 0.000296040 3 6 0.000013802 0.000016541 -0.000103513 4 6 -0.000149844 0.000133744 0.000105430 5 8 -0.000162980 0.000190029 0.000179429 6 6 0.000022214 -0.000482541 -0.000110884 7 1 -0.000038144 -0.000010620 0.000383420 8 1 0.000045520 0.000263775 -0.000263152 9 1 0.000075730 -0.000462553 -0.000170322 10 8 0.000336472 -0.000444379 -0.000242019 11 6 -0.000001830 0.000237831 -0.000120801 12 1 0.000005120 0.000020969 -0.000018184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482541 RMS 0.000212833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001451 Magnitude of corrector gradient = 0.0012266077 Magnitude of analytic gradient = 0.0012769979 Magnitude of difference = 0.0001404567 Angle between gradients (degrees)= 6.0048 Pt 37 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.289723 0.068667 -0.011924 2 8 0 -0.553230 -1.091362 0.011699 3 6 0 0.835421 0.817134 -0.008196 4 6 0 0.788997 -0.741580 0.006129 5 8 0 1.659341 -1.538189 0.009791 6 6 0 -2.754878 -0.130817 0.010655 7 1 0 -3.270913 0.792760 -0.248900 8 1 0 -3.036119 -0.922398 -0.686702 9 1 0 -3.066529 -0.444108 1.011402 10 8 0 1.851965 1.453002 0.004920 11 6 0 -0.563563 1.199469 -0.032117 12 1 0 -0.953075 2.204194 -0.052012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374281 0.000000 3 C 2.253098 2.360318 0.000000 4 C 2.231121 1.387065 1.559472 0.000000 5 O 3.358487 2.257239 2.495339 1.179872 0.000000 6 C 1.478845 2.402063 3.713383 3.596123 4.633145 7 H 2.122636 3.317172 4.113455 4.347656 5.459639 8 H 2.118356 2.584773 4.298274 3.891557 4.786611 9 H 2.113569 2.781190 4.225579 3.995515 4.953189 10 O 3.433201 3.501256 1.199109 2.438462 2.997391 11 C 1.344035 2.291273 1.450485 2.366126 3.526731 12 H 2.162271 3.320335 2.263752 3.422832 4.564424 6 7 8 9 10 6 C 0.000000 7 H 1.089337 0.000000 8 H 1.091789 1.785655 0.000000 9 H 1.093971 1.777633 1.764438 0.000000 10 O 4.871501 5.171482 5.478524 5.366900 0.000000 11 C 2.563855 2.746299 3.323302 3.170981 2.429079 12 H 2.950033 2.720898 3.810181 3.551203 2.904442 11 12 11 C 0.000000 12 H 1.077770 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9866439 1.9131386 1.3033132 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2508509112 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.2467181162 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559768997 A.U. after 8 cycles Convg = 0.7768D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11159756D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059629 0.000279833 0.000057381 2 8 -0.000107775 0.000315017 0.000295045 3 6 0.000016511 0.000016405 -0.000103236 4 6 -0.000171863 0.000155167 0.000104307 5 8 -0.000171005 0.000237404 0.000177547 6 6 0.000035916 -0.000524927 -0.000099259 7 1 -0.000048950 0.000001224 0.000377502 8 1 0.000051418 0.000224804 -0.000289899 9 1 0.000070049 -0.000474003 -0.000140374 10 8 0.000384184 -0.000527835 -0.000238065 11 6 -0.000004836 0.000269099 -0.000120819 12 1 0.000005979 0.000027812 -0.000020130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527835 RMS 0.000227615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000879 Magnitude of corrector gradient = 0.0013309602 Magnitude of analytic gradient = 0.0013656924 Magnitude of difference = 0.0001048050 Angle between gradients (degrees)= 4.2032 Pt 37 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.289770 0.068810 -0.011963 2 8 0 -0.553277 -1.091238 0.011607 3 6 0 0.835419 0.817131 -0.008156 4 6 0 0.788905 -0.741478 0.006061 5 8 0 1.659315 -1.538014 0.009660 6 6 0 -2.754886 -0.131108 0.010751 7 1 0 -3.271395 0.791829 -0.249665 8 1 0 -3.035616 -0.923438 -0.685769 9 1 0 -3.066446 -0.443652 1.011647 10 8 0 1.852143 1.452718 0.005095 11 6 0 -0.563571 1.199614 -0.032133 12 1 0 -0.953028 2.204366 -0.052005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374295 0.000000 3 C 2.253092 2.360241 0.000000 4 C 2.231094 1.387016 1.559367 0.000000 5 O 3.358490 2.257250 2.495162 1.179872 0.000000 6 C 1.478867 2.401860 3.713462 3.595973 4.632986 7 H 2.122757 3.316982 4.113986 4.347695 5.459608 8 H 2.118148 2.583892 4.298098 3.890848 4.785781 9 H 2.113521 2.781271 4.225414 3.995452 4.953224 10 O 3.433235 3.501113 1.199113 2.438230 2.996945 11 C 1.344057 2.291292 1.450531 2.366112 3.526695 12 H 2.162314 3.320370 2.263821 3.422820 4.564378 6 7 8 9 10 6 C 0.000000 7 H 1.089224 0.000000 8 H 1.091667 1.785475 0.000000 9 H 1.093868 1.777449 1.764190 0.000000 10 O 4.871678 5.172263 5.478466 5.366738 0.000000 11 C 2.564082 2.746983 3.323491 3.170833 2.429222 12 H 2.950435 2.721976 3.810773 3.551041 2.904689 11 12 11 C 0.000000 12 H 1.077775 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9873714 1.9130583 1.3033519 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2561952028 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.2520628107 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559767933 A.U. after 8 cycles Convg = 0.6193D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11163844D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060762 0.000274853 0.000067967 2 8 -0.000103977 0.000306458 0.000297405 3 6 0.000021190 0.000020078 -0.000105135 4 6 -0.000164425 0.000146302 0.000104113 5 8 -0.000171785 0.000217332 0.000178283 6 6 0.000103831 -0.000510999 -0.000104155 7 1 -0.000070102 0.000072177 0.000360870 8 1 0.000024745 0.000173262 -0.000345997 9 1 0.000058651 -0.000486433 -0.000073442 10 8 0.000361220 -0.000496441 -0.000239758 11 6 -0.000004138 0.000260237 -0.000121640 12 1 0.000005552 0.000023174 -0.000018510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510999 RMS 0.000223203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000154 Magnitude of corrector gradient = 0.0013419096 Magnitude of analytic gradient = 0.0013392194 Magnitude of difference = 0.0000554205 Angle between gradients (degrees)= 2.3661 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002996571 Current lowest Hessian eigenvalue = 0.0000222143 Pt 37 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.289744 0.068715 -0.011963 2 8 0 -0.553242 -1.091320 0.011582 3 6 0 0.835416 0.817130 -0.008146 4 6 0 0.788966 -0.741538 0.006052 5 8 0 1.659347 -1.538107 0.009654 6 6 0 -2.754885 -0.130980 0.010741 7 1 0 -3.271186 0.792143 -0.249602 8 1 0 -3.035835 -0.923208 -0.685884 9 1 0 -3.066497 -0.443522 1.011661 10 8 0 1.852032 1.452886 0.005101 11 6 0 -0.563571 1.199522 -0.032112 12 1 0 -0.953056 2.204262 -0.051966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374290 0.000000 3 C 2.253097 2.360285 0.000000 4 C 2.231114 1.387047 1.559425 0.000000 5 O 3.358495 2.257249 2.495260 1.179872 0.000000 6 C 1.478861 2.401975 3.713425 3.596064 4.633082 7 H 2.122718 3.317058 4.113770 4.347686 5.459619 8 H 2.118234 2.584181 4.298220 3.891129 4.786085 9 H 2.113538 2.781413 4.225420 3.995580 4.953357 10 O 3.433216 3.501195 1.199111 2.438362 2.997196 11 C 1.344045 2.291282 1.450504 2.366120 3.526715 12 H 2.162295 3.320354 2.263777 3.422827 4.564403 6 7 8 9 10 6 C 0.000000 7 H 1.089267 0.000000 8 H 1.091716 1.785543 0.000000 9 H 1.093904 1.777512 1.764284 0.000000 10 O 4.871585 5.171926 5.478551 5.366698 0.000000 11 C 2.563967 2.746715 3.323476 3.170756 2.429138 12 H 2.950233 2.721556 3.810628 3.550872 2.904538 11 12 11 C 0.000000 12 H 1.077773 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9869627 1.9130984 1.3033278 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2530978162 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.2489652555 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559767368 A.U. after 7 cycles Convg = 0.6727D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11161608D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060780 0.000279203 0.000064173 2 8 -0.000105373 0.000313022 0.000297787 3 6 0.000018852 0.000018447 -0.000105066 4 6 -0.000169481 0.000151502 0.000104362 5 8 -0.000172567 0.000228632 0.000177846 6 6 0.000078676 -0.000525113 -0.000107150 7 1 -0.000060619 0.000045964 0.000367986 8 1 0.000035033 0.000194477 -0.000323511 9 1 0.000062153 -0.000482375 -0.000096770 10 8 0.000374226 -0.000514646 -0.000239186 11 6 -0.000005630 0.000266161 -0.000121806 12 1 0.000005510 0.000024725 -0.000018665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525113 RMS 0.000226358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000022 Magnitude of corrector gradient = 0.0013480093 Magnitude of analytic gradient = 0.0013581484 Magnitude of difference = 0.0000125044 Angle between gradients (degrees)= 0.3099 Pt 37 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16639 NET REACTION COORDINATE UP TO THIS POINT = 6.30862 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290397 0.071515 -0.011305 2 8 0 -0.554109 -1.088811 0.013853 3 6 0 0.835625 0.817337 -0.009147 4 6 0 0.787269 -0.739999 0.007046 5 8 0 1.657991 -1.536210 0.010997 6 6 0 -2.754156 -0.136236 0.009786 7 1 0 -3.278460 0.795229 -0.208300 8 1 0 -3.031742 -0.900888 -0.721413 9 1 0 -3.058657 -0.497483 0.998941 10 8 0 1.854868 1.448923 0.003409 11 6 0 -0.563616 1.202193 -0.033297 12 1 0 -0.952351 2.207209 -0.054145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374448 0.000000 3 C 2.253048 2.359086 0.000000 4 C 2.230602 1.386006 1.558170 0.000000 5 O 3.358314 2.256892 2.493165 1.179884 0.000000 6 C 1.478579 2.397420 3.714322 3.592524 4.628928 7 H 2.124844 3.319795 4.118961 4.351258 5.463721 8 H 2.117097 2.591253 4.291403 3.891192 4.788909 9 H 2.114497 2.755508 4.232071 3.979172 4.929681 10 O 3.433680 3.499053 1.199131 2.435397 2.991628 11 C 1.344294 2.291508 1.451404 2.366141 3.526521 12 H 2.162707 3.320688 2.265089 3.422872 4.564134 6 7 8 9 10 6 C 0.000000 7 H 1.090909 0.000000 8 H 1.093799 1.789125 0.000000 9 H 1.096197 1.782371 1.767224 0.000000 10 O 4.874000 5.179111 5.470460 5.377946 0.000000 11 C 2.567434 2.750749 3.314830 3.190555 2.431314 12 H 2.956743 2.725479 3.798602 3.586206 2.908400 11 12 11 C 0.000000 12 H 1.077779 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9956163 1.9125897 1.3040483 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3098540100 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3057211404 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559876456 A.U. after 12 cycles Convg = 0.7949D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11211725D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018460 0.000041624 0.000173143 2 8 -0.000017913 0.000089655 0.000193320 3 6 0.000026230 0.000026794 -0.000085781 4 6 -0.000034240 0.000026012 0.000089980 5 8 -0.000077074 0.000002215 0.000192175 6 6 -0.000950119 -0.000409384 0.000199609 7 1 0.000421678 -0.001006989 0.000526514 8 1 0.000158618 0.001082563 0.000536283 9 1 0.000423220 0.000139283 -0.001500918 10 8 0.000044927 -0.000074407 -0.000266826 11 6 0.000019719 0.000074300 -0.000053346 12 1 0.000003413 0.000008336 -0.000004153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500918 RMS 0.000432761 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= -0.0000255360 Current lowest Hessian eigenvalue = 0.0007456096 Pt 38 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290253 0.071003 -0.011125 2 8 0 -0.553931 -1.089258 0.013872 3 6 0 0.835610 0.817331 -0.009193 4 6 0 0.787600 -0.740327 0.007140 5 8 0 1.658154 -1.536722 0.011269 6 6 0 -2.754187 -0.135402 0.009570 7 1 0 -3.277131 0.795275 -0.206902 8 1 0 -3.033360 -0.897096 -0.721672 9 1 0 -3.058688 -0.496818 0.996123 10 8 0 1.854258 1.449836 0.003033 11 6 0 -0.563597 1.201694 -0.033106 12 1 0 -0.952430 2.206678 -0.053929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374409 0.000000 3 C 2.253066 2.359330 0.000000 4 C 2.230709 1.386184 1.558483 0.000000 5 O 3.358330 2.256890 2.493704 1.179884 0.000000 6 C 1.478559 2.398121 3.714122 3.593077 4.629520 7 H 2.123813 3.319039 4.117550 4.350394 5.462860 8 H 2.116722 2.593360 4.291365 3.893004 4.791307 9 H 2.112896 2.754924 4.231218 3.978859 4.929496 10 O 3.433559 3.499499 1.199106 2.436101 2.993001 11 C 1.344238 2.291454 1.451237 2.366178 3.526623 12 H 2.162652 3.320631 2.264812 3.422904 4.564257 6 7 8 9 10 6 C 0.000000 7 H 1.089261 0.000000 8 H 1.092167 1.785646 0.000000 9 H 1.093905 1.778901 1.763996 0.000000 10 O 4.873479 5.177227 5.470109 5.377055 0.000000 11 C 2.566776 2.749300 3.313423 3.189002 2.430823 12 H 2.955622 2.723912 3.795993 3.584385 2.907499 11 12 11 C 0.000000 12 H 1.077783 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9938148 1.9128595 1.3039394 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3166659239 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3125342538 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559886000 A.U. after 9 cycles Convg = 0.9026D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11202305D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014633 0.000117333 0.000063726 2 8 -0.000038682 0.000125026 0.000206920 3 6 0.000001031 0.000006189 -0.000078154 4 6 -0.000063133 0.000053245 0.000089991 5 8 -0.000081338 0.000062904 0.000187476 6 6 -0.000008795 -0.000226392 -0.000134974 7 1 -0.000008041 -0.000001173 0.000320584 8 1 0.000027196 0.000280533 -0.000185484 9 1 0.000047046 -0.000362319 -0.000159505 10 8 0.000139353 -0.000163307 -0.000262462 11 6 -0.000001263 0.000103046 -0.000042810 12 1 0.000001257 0.000004915 -0.000005308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362319 RMS 0.000141167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000003811 Magnitude of corrector gradient = 0.0008004265 Magnitude of analytic gradient = 0.0008470038 Magnitude of difference = 0.0001558294 Angle between gradients (degrees)= 10.3619 Pt 38 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290163 0.070664 -0.011079 2 8 0 -0.553821 -1.089579 0.013766 3 6 0 0.835589 0.817311 -0.009167 4 6 0 0.787821 -0.740546 0.007150 5 8 0 1.658305 -1.537017 0.011376 6 6 0 -2.754236 -0.134692 0.009506 7 1 0 -3.276291 0.796591 -0.206312 8 1 0 -3.034249 -0.895498 -0.722196 9 1 0 -3.059126 -0.496532 0.995731 10 8 0 1.853862 1.450419 0.002873 11 6 0 -0.563590 1.201347 -0.032905 12 1 0 -0.952550 2.206276 -0.053558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374402 0.000000 3 C 2.253065 2.359494 0.000000 4 C 2.230787 1.386316 1.558674 0.000000 5 O 3.358364 2.256924 2.494022 1.179884 0.000000 6 C 1.478549 2.398678 3.713960 3.593499 4.630015 7 H 2.123627 3.319325 4.116655 4.350329 5.462907 8 H 2.116835 2.594577 4.291592 3.894120 4.792675 9 H 2.112962 2.755452 4.231406 3.979427 4.930083 10 O 3.433483 3.499806 1.199104 2.436552 2.993842 11 C 1.344183 2.291423 1.451120 2.366192 3.526673 12 H 2.162550 3.320569 2.264649 3.422913 4.564321 6 7 8 9 10 6 C 0.000000 7 H 1.089223 0.000000 8 H 1.092071 1.785466 0.000000 9 H 1.093859 1.778830 1.763821 0.000000 10 O 4.873108 5.175878 5.470162 5.377158 0.000000 11 C 2.566267 2.748207 3.313010 3.188821 2.430512 12 H 2.954688 2.722189 3.794937 3.583830 2.906966 11 12 11 C 0.000000 12 H 1.077774 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9924748 1.9129718 1.3038452 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3071725203 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3030404534 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559886177 A.U. after 9 cycles Convg = 0.4796D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11193999D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025400 0.000141832 0.000060654 2 8 -0.000053548 0.000156228 0.000207924 3 6 0.000006620 0.000008881 -0.000078669 4 6 -0.000084070 0.000071230 0.000088978 5 8 -0.000092565 0.000099577 0.000184473 6 6 0.000016582 -0.000272502 -0.000110774 7 1 -0.000018810 0.000020106 0.000317825 8 1 0.000025125 0.000230111 -0.000233054 9 1 0.000044866 -0.000369060 -0.000127793 10 8 0.000180865 -0.000232490 -0.000257121 11 6 -0.000002306 0.000132806 -0.000043936 12 1 0.000002642 0.000013281 -0.000008506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369060 RMS 0.000148843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000142 Magnitude of corrector gradient = 0.0008583621 Magnitude of analytic gradient = 0.0008930590 Magnitude of difference = 0.0000894043 Angle between gradients (degrees)= 5.3941 Pt 38 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290200 0.070816 -0.011120 2 8 0 -0.553882 -1.089454 0.013680 3 6 0 0.835596 0.817312 -0.009128 4 6 0 0.787730 -0.740458 0.007067 5 8 0 1.658255 -1.536885 0.011198 6 6 0 -2.754247 -0.134832 0.009672 7 1 0 -3.276621 0.796115 -0.206439 8 1 0 -3.033983 -0.895957 -0.721632 9 1 0 -3.059022 -0.496398 0.995967 10 8 0 1.854026 1.450176 0.003116 11 6 0 -0.563581 1.201489 -0.032968 12 1 0 -0.952494 2.206440 -0.053560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374411 0.000000 3 C 2.253057 2.359433 0.000000 4 C 2.230760 1.386277 1.558589 0.000000 5 O 3.358361 2.256934 2.493877 1.179884 0.000000 6 C 1.478566 2.398525 3.714014 3.593381 4.629894 7 H 2.123694 3.319206 4.117002 4.350355 5.462898 8 H 2.116661 2.594037 4.291455 3.893671 4.792173 9 H 2.112981 2.755418 4.231323 3.979320 4.930018 10 O 3.433510 3.499693 1.199111 2.436367 2.993481 11 C 1.344200 2.291438 1.451157 2.366179 3.526641 12 H 2.162576 3.320591 2.264710 3.422902 4.564283 6 7 8 9 10 6 C 0.000000 7 H 1.089147 0.000000 8 H 1.091956 1.785330 0.000000 9 H 1.093798 1.778685 1.763638 0.000000 10 O 4.873240 5.176412 5.470121 5.377075 0.000000 11 C 2.566435 2.748637 3.313068 3.188848 2.430632 12 H 2.954973 2.722858 3.795231 3.583894 2.907180 11 12 11 C 0.000000 12 H 1.077777 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9930607 1.9129077 1.3038774 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3114391851 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3073074034 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559885626 A.U. after 8 cycles Convg = 0.8314D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11197010D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029253 0.000136592 0.000079093 2 8 -0.000050413 0.000148044 0.000207623 3 6 0.000015003 0.000014965 -0.000080472 4 6 -0.000077781 0.000063990 0.000087710 5 8 -0.000093110 0.000083003 0.000185969 6 6 0.000064901 -0.000242393 -0.000100178 7 1 -0.000034537 0.000067492 0.000304628 8 1 -0.000000762 0.000182145 -0.000286825 9 1 0.000046148 -0.000379499 -0.000087761 10 8 0.000157867 -0.000209789 -0.000260063 11 6 -0.000000916 0.000124335 -0.000041735 12 1 0.000002852 0.000011116 -0.000007988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379499 RMS 0.000145588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000139 Magnitude of corrector gradient = 0.0008754507 Magnitude of analytic gradient = 0.0008735269 Magnitude of difference = 0.0000346526 Angle between gradients (degrees)= 2.2671 Pt 38 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16847 NET REACTION COORDINATE UP TO THIS POINT = 6.47709 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290564 0.072524 -0.010186 2 8 0 -0.554389 -1.087944 0.015687 3 6 0 0.835746 0.817475 -0.010091 4 6 0 0.786730 -0.739609 0.008133 5 8 0 1.657340 -1.535957 0.012972 6 6 0 -2.753640 -0.138065 0.008395 7 1 0 -3.281056 0.801760 -0.162131 8 1 0 -3.033056 -0.866731 -0.758972 9 1 0 -3.051875 -0.549838 0.979659 10 8 0 1.855591 1.448079 0.000783 11 6 0 -0.563607 1.203078 -0.033494 12 1 0 -0.952076 2.208187 -0.054710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374522 0.000000 3 C 2.253031 2.358763 0.000000 4 C 2.230481 1.385638 1.557962 0.000000 5 O 3.358256 2.256649 2.492827 1.179896 0.000000 6 C 1.478271 2.395628 3.714444 3.591111 4.627188 7 H 2.125307 3.322246 4.119639 4.353354 5.466565 8 H 2.116402 2.606304 4.285441 3.898124 4.800372 9 H 2.114082 2.730611 4.238248 3.964185 4.907506 10 O 3.433739 3.498519 1.199109 2.434850 2.990639 11 C 1.344307 2.291569 1.451699 2.366258 3.526624 12 H 2.162779 3.320782 2.265476 3.422995 4.564235 6 7 8 9 10 6 C 0.000000 7 H 1.091108 0.000000 8 H 1.094477 1.789298 0.000000 9 H 1.096291 1.784104 1.767374 0.000000 10 O 4.874517 5.179711 5.462091 5.388236 0.000000 11 C 2.568397 2.749933 3.302818 3.207907 2.431814 12 H 2.958803 2.722815 3.779098 3.617427 2.909267 11 12 11 C 0.000000 12 H 1.077776 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9972531 1.9127880 1.3043047 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3331750381 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3290413098 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559968381 A.U. after 12 cycles Convg = 0.6136D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11236140D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007194 -0.000027450 0.000146315 2 8 0.000006203 0.000019260 0.000105534 3 6 0.000003304 0.000012184 -0.000059252 4 6 0.000001531 -0.000001643 0.000071012 5 8 -0.000024292 -0.000026940 0.000189049 6 6 -0.001129964 -0.000370032 0.000125111 7 1 0.000511215 -0.001191891 0.000443717 8 1 0.000215686 0.001174588 0.000825961 9 1 0.000401390 0.000362702 -0.001605863 10 8 -0.000013797 0.000025780 -0.000272910 11 6 0.000019810 0.000020021 0.000025721 12 1 0.000001719 0.000003422 0.000005605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605863 RMS 0.000484322 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= -0.0000016738 Current lowest Hessian eigenvalue = 0.0007644835 Pt 39 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290463 0.072129 -0.010012 2 8 0 -0.554237 -1.088273 0.015655 3 6 0 0.835723 0.817467 -0.010125 4 6 0 0.786978 -0.739826 0.008241 5 8 0 1.657496 -1.536275 0.013331 6 6 0 -2.753681 -0.137675 0.008057 7 1 0 -3.280169 0.800496 -0.161960 8 1 0 -3.033888 -0.864210 -0.758146 9 1 0 -3.052222 -0.548495 0.976767 10 8 0 1.855171 1.448700 0.000271 11 6 0 -0.563612 1.202722 -0.033161 12 1 0 -0.952130 2.207821 -0.054367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374489 0.000000 3 C 2.253042 2.358919 0.000000 4 C 2.230554 1.385760 1.558164 0.000000 5 O 3.358269 2.256651 2.493183 1.179897 0.000000 6 C 1.478293 2.396090 3.714357 3.591498 4.627590 7 H 2.124273 3.321099 4.118726 4.352384 5.465506 8 H 2.115647 2.607228 4.285027 3.898954 4.801659 9 H 2.112510 2.730389 4.237442 3.964102 4.907683 10 O 3.433667 3.498816 1.199099 2.435312 2.991542 11 C 1.344280 2.291534 1.451582 2.366284 3.526696 12 H 2.162780 3.320762 2.265273 3.423017 4.564317 6 7 8 9 10 6 C 0.000000 7 H 1.089156 0.000000 8 H 1.092445 1.785312 0.000000 9 H 1.093755 1.780010 1.763501 0.000000 10 O 4.874234 5.178629 5.461469 5.387470 0.000000 11 C 2.568027 2.749191 3.301526 3.206227 2.431488 12 H 2.958181 2.722481 3.777088 3.615370 2.908641 11 12 11 C 0.000000 12 H 1.077786 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9962744 1.9129631 1.3042307 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3472417452 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3431099321 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559979109 A.U. after 11 cycles Convg = 0.6451D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11230938D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002457 0.000038805 0.000059865 2 8 -0.000007011 0.000041541 0.000121504 3 6 -0.000002790 0.000002718 -0.000051776 4 6 -0.000017462 0.000015627 0.000071655 5 8 -0.000029225 0.000014318 0.000182817 6 6 -0.000019175 -0.000098346 -0.000135240 7 1 -0.000000121 0.000006400 0.000243273 8 1 0.000016105 0.000253936 -0.000125108 9 1 0.000026121 -0.000266350 -0.000133259 10 8 0.000040980 -0.000037518 -0.000266074 11 6 -0.000003520 0.000033710 0.000026471 12 1 -0.000001444 -0.000004842 0.000005873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266350 RMS 0.000105095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000003500 Magnitude of corrector gradient = 0.0005888936 Magnitude of analytic gradient = 0.0006305676 Magnitude of difference = 0.0001488475 Angle between gradients (degrees)= 13.4665 Pt 39 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290404 0.071857 -0.009971 2 8 0 -0.554150 -1.088531 0.015478 3 6 0 0.835698 0.817447 -0.010074 4 6 0 0.787150 -0.739982 0.008231 5 8 0 1.657644 -1.536455 0.013432 6 6 0 -2.753744 -0.137091 0.008010 7 1 0 -3.279530 0.801474 -0.161823 8 1 0 -3.034564 -0.863119 -0.758304 9 1 0 -3.052681 -0.547936 0.976540 10 8 0 1.854879 1.449110 0.000109 11 6 0 -0.563619 1.202447 -0.032885 12 1 0 -0.952265 2.207490 -0.053845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374488 0.000000 3 C 2.253045 2.359043 0.000000 4 C 2.230615 1.385866 1.558293 0.000000 5 O 3.358303 2.256695 2.493392 1.179897 0.000000 6 C 1.478292 2.396562 3.714238 3.591853 4.628023 7 H 2.124152 3.321332 4.118055 4.352343 5.465556 8 H 2.115722 2.608065 4.285216 3.899774 4.802684 9 H 2.112574 2.731033 4.237590 3.964695 4.908351 10 O 3.433618 3.499040 1.199097 2.435618 2.992102 11 C 1.344238 2.291508 1.451493 2.366283 3.526717 12 H 2.162682 3.320701 2.265159 3.423012 4.564348 6 7 8 9 10 6 C 0.000000 7 H 1.089127 0.000000 8 H 1.092343 1.785123 0.000000 9 H 1.093713 1.779955 1.763335 0.000000 10 O 4.873962 5.177626 5.461525 5.387556 0.000000 11 C 2.567622 2.748377 3.301267 3.205965 2.431268 12 H 2.957400 2.721158 3.776357 3.614667 2.908283 11 12 11 C 0.000000 12 H 1.077774 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9953820 1.9130156 1.3041565 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3401225791 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3359904928 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559979234 A.U. after 9 cycles Convg = 0.6045D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11224704D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008555 0.000060925 0.000059247 2 8 -0.000021824 0.000065254 0.000123950 3 6 0.000001040 0.000004284 -0.000053687 4 6 -0.000035454 0.000028180 0.000071037 5 8 -0.000040856 0.000037900 0.000178886 6 6 0.000006753 -0.000130489 -0.000112319 7 1 -0.000005002 0.000025417 0.000246380 8 1 0.000011439 0.000203869 -0.000175856 9 1 0.000023583 -0.000273155 -0.000104379 10 8 0.000071562 -0.000084490 -0.000259428 11 6 -0.000003187 0.000056750 0.000024621 12 1 0.000000501 0.000005555 0.000001549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273155 RMS 0.000106155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000002 Magnitude of corrector gradient = 0.0006157940 Magnitude of analytic gradient = 0.0006369282 Magnitude of difference = 0.0000691142 Angle between gradients (degrees)= 6.0230 Pt 39 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290426 0.071994 -0.010001 2 8 0 -0.554225 -1.088434 0.015396 3 6 0 0.835714 0.817448 -0.010033 4 6 0 0.787075 -0.739932 0.008121 5 8 0 1.657581 -1.536391 0.013183 6 6 0 -2.753768 -0.136968 0.008288 7 1 0 -3.279640 0.801558 -0.161394 8 1 0 -3.034636 -0.862935 -0.757968 9 1 0 -3.052560 -0.547866 0.976830 10 8 0 1.854994 1.448954 0.000453 11 6 0 -0.563585 1.202556 -0.033000 12 1 0 -0.952189 2.207618 -0.053873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374494 0.000000 3 C 2.253036 2.359017 0.000000 4 C 2.230598 1.385854 1.558245 0.000000 5 O 3.358302 2.256713 2.493303 1.179895 0.000000 6 C 1.478299 2.396524 3.714246 3.591815 4.628003 7 H 2.124183 3.321327 4.118167 4.352367 5.465586 8 H 2.115612 2.607946 4.285172 3.899679 4.802616 9 H 2.112623 2.730979 4.237529 3.964604 4.908282 10 O 3.433627 3.498985 1.199101 2.435515 2.991892 11 C 1.344246 2.291521 1.451507 2.366270 3.526690 12 H 2.162688 3.320713 2.265191 3.423001 4.564318 6 7 8 9 10 6 C 0.000000 7 H 1.089112 0.000000 8 H 1.092274 1.785067 0.000000 9 H 1.093703 1.779905 1.763267 0.000000 10 O 4.874002 5.177816 5.461549 5.387456 0.000000 11 C 2.567670 2.748497 3.301200 3.206046 2.431328 12 H 2.957471 2.721322 3.776325 3.614775 2.908401 11 12 11 C 0.000000 12 H 1.077775 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9957049 1.9129767 1.3041744 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3421876283 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3380556389 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.559979007 A.U. after 9 cycles Convg = 0.6627D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11225539D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010571 0.000062674 0.000078085 2 8 -0.000021427 0.000063156 0.000122272 3 6 0.000006791 0.000008380 -0.000055039 4 6 -0.000032951 0.000024749 0.000069448 5 8 -0.000043174 0.000026868 0.000180878 6 6 0.000023577 -0.000105544 -0.000099273 7 1 -0.000006092 0.000035587 0.000241016 8 1 -0.000007681 0.000174482 -0.000207658 9 1 0.000031524 -0.000275842 -0.000097519 10 8 0.000059990 -0.000072469 -0.000264219 11 6 -0.000001113 0.000053120 0.000030221 12 1 0.000001125 0.000004839 0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275842 RMS 0.000105157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000018 Magnitude of corrector gradient = 0.0006318690 Magnitude of analytic gradient = 0.0006309446 Magnitude of difference = 0.0000179948 Angle between gradients (degrees)= 1.6308 Pt 39 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16953 NET REACTION COORDINATE UP TO THIS POINT = 6.64661 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290619 0.072973 -0.008790 2 8 0 -0.554495 -1.087591 0.016983 3 6 0 0.835803 0.817570 -0.010907 4 6 0 0.786527 -0.739492 0.009241 5 8 0 1.657030 -1.535964 0.015456 6 6 0 -2.753322 -0.138895 0.006646 7 1 0 -3.282135 0.807533 -0.116394 8 1 0 -3.035541 -0.829265 -0.794962 9 1 0 -3.046510 -0.599322 0.957222 10 8 0 1.855786 1.447962 -0.002656 11 6 0 -0.563621 1.203448 -0.032600 12 1 0 -0.951988 2.208597 -0.053621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374573 0.000000 3 C 2.253020 2.358675 0.000000 4 C 2.230462 1.385486 1.557972 0.000000 5 O 3.358258 2.256520 2.492836 1.179908 0.000000 6 C 1.478048 2.394780 3.714425 3.590439 4.626347 7 H 2.125393 3.324050 4.119301 4.354662 5.468520 8 H 2.115857 2.623276 4.279499 3.906790 4.814190 9 H 2.113839 2.707877 4.244669 3.951011 4.887485 10 O 3.433730 3.498410 1.199095 2.434833 2.990593 11 C 1.344273 2.291594 1.451812 2.366361 3.526752 12 H 2.162769 3.320819 2.265607 3.423099 4.564371 6 7 8 9 10 6 C 0.000000 7 H 1.091103 0.000000 8 H 1.094912 1.788957 0.000000 9 H 1.096151 1.785332 1.767241 0.000000 10 O 4.874637 5.178931 5.453311 5.398634 0.000000 11 C 2.568700 2.748471 3.289910 3.224045 2.431916 12 H 2.959587 2.719652 3.757576 3.645989 2.909426 11 12 11 C 0.000000 12 H 1.077773 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9973892 1.9130133 1.3044030 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3426666645 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3385321125 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560037754 A.U. after 11 cycles Convg = 0.7070D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11257336D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.49D-01 1.49D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 6.69D-02 8.98D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 2.06D-03 1.67D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 3.05D-05 1.08D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 3.35D-07 1.04D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 19 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.90D-09 6.61D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.05D-11 3.98D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 186 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020931 -0.000057523 0.000113984 2 8 0.000014597 -0.000001627 0.000031068 3 6 -0.000016567 0.000005434 -0.000032868 4 6 0.000012790 -0.000004566 0.000051129 5 8 0.000003681 -0.000016766 0.000170020 6 6 -0.001156674 -0.000384394 0.000065222 7 1 0.000526390 -0.001248497 0.000318330 8 1 0.000253129 0.001137430 0.001010402 9 1 0.000359001 0.000533999 -0.001569215 10 8 -0.000035349 0.000031962 -0.000258330 11 6 0.000015106 -0.000000526 0.000086793 12 1 0.000002966 0.000005075 0.000013467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569215 RMS 0.000494710 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= -0.0000105973 Current lowest Hessian eigenvalue = 0.0008692421 Pt 40 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290536 0.072658 -0.008636 2 8 0 -0.554389 -1.087869 0.016664 3 6 0 0.835747 0.817543 -0.010824 4 6 0 0.786720 -0.739646 0.009211 5 8 0 1.657209 -1.536131 0.015625 6 6 0 -2.753393 -0.138374 0.006497 7 1 0 -3.281326 0.806218 -0.116315 8 1 0 -3.036236 -0.826669 -0.793481 9 1 0 -3.047135 -0.597518 0.954540 10 8 0 1.855454 1.448376 -0.002958 11 6 0 -0.563629 1.203164 -0.032065 12 1 0 -0.952046 2.208303 -0.052735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374545 0.000000 3 C 2.252984 2.358777 0.000000 4 C 2.230504 1.385601 1.558090 0.000000 5 O 3.358271 2.256569 2.493046 1.179906 0.000000 6 C 1.478078 2.395258 3.714297 3.590813 4.626793 7 H 2.124370 3.322865 4.118439 4.353671 5.467461 8 H 2.114767 2.623761 4.278813 3.907286 4.815227 9 H 2.112459 2.708106 4.243948 3.951240 4.888088 10 O 3.433640 3.498609 1.199089 2.435114 2.991141 11 C 1.344242 2.291570 1.451691 2.366359 3.526773 12 H 2.162753 3.320798 2.265430 3.423091 4.564391 6 7 8 9 10 6 C 0.000000 7 H 1.089059 0.000000 8 H 1.092573 1.784641 0.000000 9 H 1.093564 1.781024 1.763011 0.000000 10 O 4.874355 5.178004 5.452466 5.397950 0.000000 11 C 2.568323 2.747825 3.288429 3.222366 2.431653 12 H 2.958928 2.719454 3.755477 3.643711 2.908956 11 12 11 C 0.000000 12 H 1.077776 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9969803 1.9131328 1.3043608 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3619169592 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3577845914 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560048737 A.U. after 11 cycles Convg = 0.6476D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11254373D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007325 0.000013059 0.000073577 2 8 0.000001681 0.000013318 0.000046072 3 6 0.000012046 0.000004505 -0.000030671 4 6 -0.000006297 0.000004660 0.000050202 5 8 -0.000014909 0.000006410 0.000162361 6 6 -0.000001206 -0.000041276 -0.000096200 7 1 -0.000003264 0.000017495 0.000167922 8 1 -0.000010176 0.000145311 -0.000132136 9 1 0.000013733 -0.000179956 -0.000088509 10 8 0.000017582 -0.000003182 -0.000249363 11 6 0.000000327 0.000021779 0.000086530 12 1 -0.000002191 -0.000002123 0.000010215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249363 RMS 0.000079475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000455 Magnitude of corrector gradient = 0.0004757672 Magnitude of analytic gradient = 0.0004768527 Magnitude of difference = 0.0000250193 Angle between gradients (degrees)= 3.0071 Pt 40 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290528 0.072532 -0.008483 2 8 0 -0.554334 -1.087968 0.016631 3 6 0 0.835754 0.817556 -0.010839 4 6 0 0.786796 -0.739686 0.009356 5 8 0 1.657271 -1.536181 0.016081 6 6 0 -2.753454 -0.138271 0.006166 7 1 0 -3.281061 0.806299 -0.117419 8 1 0 -3.036241 -0.826885 -0.793496 9 1 0 -3.047805 -0.596693 0.954261 10 8 0 1.855375 1.448544 -0.003650 11 6 0 -0.563648 1.203063 -0.031568 12 1 0 -0.952141 2.208171 -0.052160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374545 0.000000 3 C 2.253030 2.358839 0.000000 4 C 2.230536 1.385634 1.558142 0.000000 5 O 3.358286 2.256567 2.493129 1.179906 0.000000 6 C 1.478109 2.395447 3.714339 3.590973 4.626960 7 H 2.124265 3.322838 4.118210 4.353573 5.467372 8 H 2.114878 2.623802 4.278912 3.907402 4.815348 9 H 2.112525 2.708855 4.244237 3.951893 4.888820 10 O 3.433677 3.498714 1.199093 2.435237 2.991357 11 C 1.344242 2.291556 1.451679 2.366357 3.526785 12 H 2.162722 3.320770 2.265411 3.423090 4.564413 6 7 8 9 10 6 C 0.000000 7 H 1.088969 0.000000 8 H 1.092528 1.784462 0.000000 9 H 1.093471 1.780812 1.762889 0.000000 10 O 4.874360 5.177683 5.452462 5.398311 0.000000 11 C 2.568239 2.747567 3.288608 3.222114 2.431607 12 H 2.958702 2.719076 3.755611 3.643069 2.908872 11 12 11 C 0.000000 12 H 1.077772 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9966741 1.9131010 1.3043073 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3576126645 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3534803313 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560048651 A.U. after 10 cycles Convg = 0.7812D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11253434D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007700 0.000016435 0.000055879 2 8 -0.000006374 0.000022463 0.000055143 3 6 0.000004632 0.000004867 -0.000028949 4 6 -0.000011835 0.000008789 0.000051974 5 8 -0.000014423 0.000015029 0.000155186 6 6 0.000045006 -0.000056721 -0.000109985 7 1 -0.000030118 0.000075194 0.000164540 8 1 0.000000696 0.000124793 -0.000154574 9 1 0.000007523 -0.000209960 -0.000033095 10 8 0.000016828 -0.000025030 -0.000237536 11 6 -0.000003994 0.000022258 0.000073561 12 1 -0.000000241 0.000001884 0.000007857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237536 RMS 0.000080683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000325 Magnitude of corrector gradient = 0.0004588697 Magnitude of analytic gradient = 0.0004841001 Magnitude of difference = 0.0000818612 Angle between gradients (degrees)= 9.4778 Pt 40 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290538 0.072605 -0.008601 2 8 0 -0.554371 -1.087916 0.016612 3 6 0 0.835766 0.817551 -0.010817 4 6 0 0.786756 -0.739669 0.009237 5 8 0 1.657228 -1.536167 0.015736 6 6 0 -2.753443 -0.138250 0.006454 7 1 0 -3.281277 0.806399 -0.116667 8 1 0 -3.036318 -0.826715 -0.793334 9 1 0 -3.047403 -0.597047 0.954614 10 8 0 1.855426 1.448462 -0.003124 11 6 0 -0.563626 1.203116 -0.031915 12 1 0 -0.952097 2.208232 -0.052521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374549 0.000000 3 C 2.253025 2.358822 0.000000 4 C 2.230529 1.385623 1.558121 0.000000 5 O 3.358283 2.256569 2.493089 1.179904 0.000000 6 C 1.478099 2.395389 3.714334 3.590922 4.626908 7 H 2.124423 3.322982 4.118419 4.353742 5.467539 8 H 2.114788 2.623795 4.278899 3.907376 4.815319 9 H 2.112532 2.708507 4.244073 3.951564 4.888456 10 O 3.433672 3.498675 1.199089 2.435185 2.991262 11 C 1.344247 2.291564 1.451690 2.366355 3.526774 12 H 2.162725 3.320777 2.265433 3.423090 4.564402 6 7 8 9 10 6 C 0.000000 7 H 1.089095 0.000000 8 H 1.092548 1.784641 0.000000 9 H 1.093579 1.781011 1.763006 0.000000 10 O 4.874364 5.177920 5.452524 5.398065 0.000000 11 C 2.568274 2.747761 3.288491 3.222262 2.431633 12 H 2.958768 2.719252 3.755488 3.643381 2.908930 11 12 11 C 0.000000 12 H 1.077772 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9967952 1.9130999 1.3043245 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3582783682 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3541459661 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560048528 A.U. after 10 cycles Convg = 0.7363D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11253100D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002063 0.000027433 0.000073743 2 8 -0.000007449 0.000020508 0.000049204 3 6 -0.000001166 0.000003175 -0.000031244 4 6 -0.000011405 0.000008909 0.000049572 5 8 -0.000013021 0.000008848 0.000160377 6 6 -0.000005261 -0.000029853 -0.000078221 7 1 0.000014229 0.000000049 0.000168581 8 1 -0.000012628 0.000135565 -0.000142955 9 1 0.000021649 -0.000179945 -0.000095803 10 8 0.000019735 -0.000014303 -0.000245573 11 6 -0.000002786 0.000017757 0.000083315 12 1 0.000000165 0.000001856 0.000009004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245573 RMS 0.000078815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000139 Magnitude of corrector gradient = 0.0004790779 Magnitude of analytic gradient = 0.0004728885 Magnitude of difference = 0.0000511296 Angle between gradients (degrees)= 6.1124 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000816622 Current lowest Hessian eigenvalue = 0.0000403237 Pt 40 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16974 NET REACTION COORDINATE UP TO THIS POINT = 6.81636 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290639 0.073127 -0.007037 2 8 0 -0.554491 -1.087485 0.017572 3 6 0 0.835801 0.817654 -0.011488 4 6 0 0.786484 -0.739438 0.010373 5 8 0 1.656946 -1.535949 0.018531 6 6 0 -2.753156 -0.139369 0.004330 7 1 0 -3.282533 0.811537 -0.072408 8 1 0 -3.038014 -0.790173 -0.829179 9 1 0 -3.042748 -0.645994 0.931959 10 8 0 1.855783 1.448078 -0.007186 11 6 0 -0.563686 1.203606 -0.030119 12 1 0 -0.952056 2.208769 -0.050189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374605 0.000000 3 C 2.253017 2.358667 0.000000 4 C 2.230471 1.385425 1.558026 0.000000 5 O 3.358278 2.256452 2.492916 1.179915 0.000000 6 C 1.477918 2.394416 3.714399 3.590149 4.625974 7 H 2.125363 3.325145 4.118789 4.355373 5.469681 8 H 2.115307 2.640694 4.273192 3.915892 4.828814 9 H 2.113939 2.687460 4.251529 3.939679 4.869650 10 O 3.433723 3.498444 1.199090 2.434940 2.990755 11 C 1.344238 2.291605 1.451850 2.366435 3.526859 12 H 2.162746 3.320834 2.265641 3.423173 4.564486 6 7 8 9 10 6 C 0.000000 7 H 1.091032 0.000000 8 H 1.095183 1.788286 0.000000 9 H 1.095913 1.786238 1.767035 0.000000 10 O 4.874673 5.178004 5.443775 5.409504 0.000000 11 C 2.568764 2.747296 3.276576 3.239192 2.431896 12 H 2.959846 2.717329 3.735197 3.672231 2.909375 11 12 11 C 0.000000 12 H 1.077770 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9971991 1.9131589 1.3044223 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3460177850 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3418827460 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560084087 A.U. after 13 cycles Convg = 0.5399D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11278661D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014375 -0.000069424 0.000084473 2 8 0.000022246 -0.000006602 -0.000021876 3 6 -0.000003191 0.000008637 -0.000009428 4 6 0.000016220 -0.000003643 0.000030712 5 8 0.000007220 -0.000003236 0.000131871 6 6 -0.001163171 -0.000418851 0.000028322 7 1 0.000516075 -0.001242448 0.000183579 8 1 0.000271552 0.001029884 0.001127855 9 1 0.000330162 0.000676726 -0.001477051 10 8 -0.000029764 0.000022620 -0.000213999 11 6 0.000017630 0.000005062 0.000118650 12 1 0.000000646 0.000001275 0.000016891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477051 RMS 0.000489386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290601 0.072884 -0.006766 2 8 0 -0.554393 -1.087671 0.017246 3 6 0 0.835759 0.817663 -0.011409 4 6 0 0.786626 -0.739494 0.010539 5 8 0 1.657102 -1.535980 0.019254 6 6 0 -2.753258 -0.139150 0.003724 7 1 0 -3.281996 0.809670 -0.074358 8 1 0 -3.037997 -0.789152 -0.827324 9 1 0 -3.043875 -0.643169 0.929422 10 8 0 1.855596 1.448326 -0.008331 11 6 0 -0.563724 1.203428 -0.028986 12 1 0 -0.952172 2.208572 -0.048621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374579 0.000000 3 C 2.253025 2.358737 0.000000 4 C 2.230500 1.385498 1.558087 0.000000 5 O 3.358284 2.256478 2.493026 1.179912 0.000000 6 C 1.477983 2.394762 3.714399 3.590437 4.626300 7 H 2.124400 3.323870 4.118243 4.354400 5.468594 8 H 2.114193 2.640209 4.272418 3.915638 4.828912 9 H 2.112616 2.688339 4.250970 3.940350 4.870800 10 O 3.433715 3.498569 1.199089 2.435079 2.991027 11 C 1.344238 2.291585 1.451783 2.366422 3.526861 12 H 2.162742 3.320811 2.265548 3.423158 4.564491 6 7 8 9 10 6 C 0.000000 7 H 1.089000 0.000000 8 H 1.092803 1.784020 0.000000 9 H 1.093348 1.781858 1.762811 0.000000 10 O 4.874604 5.177556 5.442822 5.409117 0.000000 11 C 2.568589 2.747018 3.275629 3.237224 2.431771 12 H 2.959468 2.717659 3.734085 3.669362 2.909150 11 12 11 C 0.000000 12 H 1.077771 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9972583 1.9131857 1.3043835 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3663279142 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3621952523 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560094714 A.U. after 12 cycles Convg = 0.3898D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11281014D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002592 -0.000004007 0.000041430 2 8 0.000003826 -0.000000413 -0.000001130 3 6 0.000003910 0.000006047 -0.000006660 4 6 0.000002119 0.000001261 0.000031472 5 8 0.000002292 0.000007415 0.000117187 6 6 0.000018526 -0.000011562 -0.000073290 7 1 -0.000011804 0.000024991 0.000090806 8 1 -0.000000700 0.000088802 -0.000076642 9 1 -0.000001606 -0.000114305 -0.000040769 10 8 -0.000010261 0.000001225 -0.000189868 11 6 -0.000003259 0.000001055 0.000098660 12 1 -0.000000451 -0.000000509 0.000008804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189868 RMS 0.000054255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003337 Magnitude of corrector gradient = 0.0002982856 Magnitude of analytic gradient = 0.0003255303 Magnitude of difference = 0.0000714206 Angle between gradients (degrees)= 12.1619 Pt 41 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290590 0.072788 -0.006726 2 8 0 -0.554359 -1.087762 0.016972 3 6 0 0.835739 0.817659 -0.011304 4 6 0 0.786679 -0.739525 0.010481 5 8 0 1.657178 -1.535982 0.019275 6 6 0 -2.753283 -0.138998 0.003692 7 1 0 -3.281833 0.809900 -0.074769 8 1 0 -3.038066 -0.789151 -0.827185 9 1 0 -3.044185 -0.642674 0.929487 10 8 0 1.855507 1.448427 -0.008428 11 6 0 -0.563741 1.203348 -0.028617 12 1 0 -0.952229 2.208479 -0.048070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374581 0.000000 3 C 2.253026 2.358770 0.000000 4 C 2.230515 1.385530 1.558109 0.000000 5 O 3.358296 2.256503 2.493055 1.179911 0.000000 6 C 1.477983 2.394911 3.714363 3.590545 4.626444 7 H 2.124385 3.323950 4.118068 4.354397 5.468623 8 H 2.114181 2.640183 4.272453 3.915715 4.829034 9 H 2.112694 2.688869 4.251055 3.940745 4.871273 10 O 3.433702 3.498621 1.199084 2.435135 2.991119 11 C 1.344230 2.291582 1.451757 2.366415 3.526855 12 H 2.162724 3.320803 2.265515 3.423150 4.564485 6 7 8 9 10 6 C 0.000000 7 H 1.089003 0.000000 8 H 1.092774 1.783960 0.000000 9 H 1.093348 1.781846 1.762779 0.000000 10 O 4.874527 5.177294 5.442809 5.409193 0.000000 11 C 2.568468 2.746807 3.275674 3.237029 2.431714 12 H 2.959244 2.717313 3.734102 3.668920 2.909060 11 12 11 C 0.000000 12 H 1.077771 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9971020 1.9131837 1.3043643 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3645757170 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3604429974 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560094626 A.U. after 9 cycles Convg = 0.7043D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11280330D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002425 0.000007206 0.000046948 2 8 -0.000000680 0.000007027 0.000006868 3 6 0.000000142 0.000003730 -0.000010723 4 6 -0.000003588 0.000004644 0.000031350 5 8 -0.000002310 0.000009161 0.000113104 6 6 0.000017327 -0.000021199 -0.000071723 7 1 -0.000007415 0.000025768 0.000095890 8 1 -0.000004462 0.000075563 -0.000090508 9 1 0.000004243 -0.000115071 -0.000038082 10 8 0.000003208 -0.000004970 -0.000182912 11 6 -0.000003734 0.000007629 0.000089638 12 1 -0.000000305 0.000000513 0.000010150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182912 RMS 0.000053367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000011 Magnitude of corrector gradient = 0.0003150255 Magnitude of analytic gradient = 0.0003201999 Magnitude of difference = 0.0000275515 Angle between gradients (degrees)= 4.8833 Pt 41 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290592 0.072850 -0.006825 2 8 0 -0.554392 -1.087716 0.017042 3 6 0 0.835758 0.817646 -0.011318 4 6 0 0.786646 -0.739527 0.010323 5 8 0 1.657124 -1.536010 0.018803 6 6 0 -2.753269 -0.138974 0.004074 7 1 0 -3.281918 0.810021 -0.073543 8 1 0 -3.038367 -0.788637 -0.827173 9 1 0 -3.043718 -0.643335 0.929730 10 8 0 1.855550 1.448366 -0.007726 11 6 0 -0.563711 1.203382 -0.029139 12 1 0 -0.952166 2.208523 -0.048674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374581 0.000000 3 C 2.253022 2.358756 0.000000 4 C 2.230508 1.385519 1.558098 0.000000 5 O 3.358290 2.256495 2.493039 1.179910 0.000000 6 C 1.477976 2.394857 3.714361 3.590501 4.626390 7 H 2.124442 3.324006 4.118154 4.354463 5.468685 8 H 2.114201 2.640507 4.272542 3.915933 4.829272 9 H 2.112702 2.688349 4.250927 3.940337 4.870788 10 O 3.433693 3.498591 1.199081 2.435109 2.991082 11 C 1.344231 2.291582 1.451765 2.366414 3.526850 12 H 2.162726 3.320804 2.265526 3.423149 4.564480 6 7 8 9 10 6 C 0.000000 7 H 1.089076 0.000000 8 H 1.092847 1.784092 0.000000 9 H 1.093426 1.782004 1.762909 0.000000 10 O 4.874525 5.177392 5.442986 5.408961 0.000000 11 C 2.568499 2.746881 3.275503 3.237319 2.431727 12 H 2.959307 2.717383 3.733800 3.669463 2.909087 11 12 11 C 0.000000 12 H 1.077770 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9971434 1.9131924 1.3043779 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3649728990 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3608401089 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560094507 A.U. after 10 cycles Convg = 0.7820D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11278481D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000560 0.000005564 0.000053113 2 8 -0.000000062 0.000003806 -0.000000377 3 6 -0.000004719 0.000000952 -0.000008669 4 6 -0.000002735 0.000004240 0.000030951 5 8 0.000000498 0.000006659 0.000119333 6 6 -0.000023961 -0.000023767 -0.000074402 7 1 0.000013893 -0.000019881 0.000096566 8 1 0.000000934 0.000101538 -0.000054244 9 1 0.000014126 -0.000088654 -0.000083629 10 8 0.000006803 0.000001970 -0.000197306 11 6 -0.000003833 0.000006906 0.000106334 12 1 -0.000000383 0.000000665 0.000012329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197306 RMS 0.000056182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000121 Magnitude of corrector gradient = 0.0003335477 Magnitude of analytic gradient = 0.0003370897 Magnitude of difference = 0.0000688871 Angle between gradients (degrees)= 11.7760 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000221669 Current lowest Hessian eigenvalue = 0.0000254919 Pt 41 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290590 0.072827 -0.006792 2 8 0 -0.554383 -1.087734 0.017019 3 6 0 0.835754 0.817648 -0.011310 4 6 0 0.786658 -0.739532 0.010366 5 8 0 1.657140 -1.536009 0.018937 6 6 0 -2.753279 -0.138960 0.003962 7 1 0 -3.281855 0.809959 -0.074027 8 1 0 -3.038303 -0.788828 -0.827052 9 1 0 -3.043897 -0.642958 0.929668 10 8 0 1.855537 1.448388 -0.007934 11 6 0 -0.563717 1.203367 -0.028972 12 1 0 -0.952182 2.208506 -0.048480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374580 0.000000 3 C 2.253024 2.358763 0.000000 4 C 2.230511 1.385525 1.558104 0.000000 5 O 3.358292 2.256499 2.493049 1.179911 0.000000 6 C 1.477981 2.394887 3.714362 3.590526 4.626420 7 H 2.124387 3.323948 4.118094 4.354405 5.468627 8 H 2.114185 2.640390 4.272530 3.915868 4.829199 9 H 2.112674 2.688575 4.250941 3.940506 4.871008 10 O 3.433698 3.498608 1.199084 2.435125 2.991105 11 C 1.344230 2.291582 1.451761 2.366414 3.526852 12 H 2.162725 3.320803 2.265520 3.423149 4.564482 6 7 8 9 10 6 C 0.000000 7 H 1.089001 0.000000 8 H 1.092772 1.783952 0.000000 9 H 1.093346 1.781851 1.762775 0.000000 10 O 4.874526 5.177332 5.442955 5.409000 0.000000 11 C 2.568484 2.746830 3.275568 3.237159 2.431722 12 H 2.959273 2.717346 3.733910 3.669181 2.909074 11 12 11 C 0.000000 12 H 1.077770 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9971231 1.9131881 1.3043710 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3650846148 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3609518988 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560094466 A.U. after 8 cycles Convg = 0.8817D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11278815D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002372 0.000006062 0.000050012 2 8 -0.000000252 0.000005396 0.000001878 3 6 -0.000000052 0.000003465 -0.000008975 4 6 -0.000002766 0.000004074 0.000031627 5 8 -0.000001365 0.000008543 0.000117256 6 6 0.000017857 -0.000017251 -0.000075276 7 1 -0.000008008 0.000026633 0.000094130 8 1 -0.000005521 0.000072838 -0.000092390 9 1 0.000004124 -0.000114280 -0.000037704 10 8 0.000002591 -0.000003162 -0.000193026 11 6 -0.000003834 0.000007051 0.000100874 12 1 -0.000000401 0.000000631 0.000011593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193026 RMS 0.000055140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000075 Magnitude of corrector gradient = 0.0003252258 Magnitude of analytic gradient = 0.0003308399 Magnitude of difference = 0.0000308746 Angle between gradients (degrees)= 5.3049 Pt 41 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16881 NET REACTION COORDINATE UP TO THIS POINT = 6.98517 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290650 0.073041 -0.004940 2 8 0 -0.554380 -1.087557 0.017210 3 6 0 0.835721 0.817765 -0.011721 4 6 0 0.786563 -0.739366 0.011503 5 8 0 1.657084 -1.535789 0.022273 6 6 0 -2.753106 -0.139752 0.001362 7 1 0 -3.282568 0.813517 -0.031280 8 1 0 -3.040094 -0.750940 -0.861067 9 1 0 -3.040374 -0.689255 0.904584 10 8 0 1.855635 1.448322 -0.013013 11 6 0 -0.563838 1.203632 -0.025615 12 1 0 -0.952319 2.208788 -0.043824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374617 0.000000 3 C 2.253023 2.358701 0.000000 4 C 2.230491 1.385424 1.558080 0.000000 5 O 3.358305 2.256438 2.492992 1.179920 0.000000 6 C 1.477869 2.394364 3.714390 3.590111 4.625920 7 H 2.125261 3.325574 4.118338 4.355583 5.470125 8 H 2.114817 2.657716 4.266634 3.924897 4.843527 9 H 2.114205 2.669502 4.258501 3.930083 4.853988 10 O 3.433740 3.498538 1.199095 2.435055 2.990918 11 C 1.344217 2.291608 1.451845 2.366475 3.526927 12 H 2.162728 3.320839 2.265626 3.423212 4.564560 6 7 8 9 10 6 C 0.000000 7 H 1.090925 0.000000 8 H 1.095306 1.787419 0.000000 9 H 1.095575 1.786847 1.766727 0.000000 10 O 4.874698 5.177300 5.433609 5.420528 0.000000 11 C 2.568716 2.746582 3.263460 3.252925 2.431848 12 H 2.959817 2.716063 3.713042 3.695687 2.909271 11 12 11 C 0.000000 12 H 1.077770 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9970025 1.9132102 1.3043962 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3460213727 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3418862045 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560107691 A.U. after 13 cycles Convg = 0.3745D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11296776D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010391 -0.000071926 0.000047478 2 8 0.000023570 -0.000000880 -0.000045365 3 6 0.000007962 0.000016457 0.000008164 4 6 0.000016103 -0.000001154 0.000010531 5 8 0.000005115 0.000008635 0.000070737 6 6 -0.001104676 -0.000411181 0.000016386 7 1 0.000486869 -0.001192992 0.000054621 8 1 0.000274631 0.000873909 0.001168849 9 1 0.000298475 0.000771551 -0.001321680 10 8 -0.000036336 0.000000102 -0.000130938 11 6 0.000016995 0.000006936 0.000106918 12 1 0.000000900 0.000000542 0.000014299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321680 RMS 0.000463559 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= -0.0000339403 Current lowest Hessian eigenvalue = 0.0007886862 Pt 42 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290640 0.072686 -0.004616 2 8 0 -0.554174 -1.087778 0.016495 3 6 0 0.835597 0.817853 -0.011403 4 6 0 0.786750 -0.739307 0.011918 5 8 0 1.657394 -1.535579 0.023786 6 6 0 -2.753195 -0.140049 -0.000396 7 1 0 -3.282228 0.810905 -0.039540 8 1 0 -3.038500 -0.754736 -0.857943 9 1 0 -3.042792 -0.682771 0.903259 10 8 0 1.855399 1.448606 -0.015473 11 6 0 -0.564020 1.203458 -0.023075 12 1 0 -0.952677 2.208562 -0.040528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374592 0.000000 3 C 2.253043 2.358743 0.000000 4 C 2.230505 1.385471 1.558101 0.000000 5 O 3.358306 2.256460 2.493036 1.179919 0.000000 6 C 1.477952 2.394612 3.714447 3.590330 4.626162 7 H 2.124290 3.324216 4.117926 4.354582 5.468990 8 H 2.113719 2.654700 4.265945 3.922937 4.841340 9 H 2.113052 2.672752 4.257978 3.932312 4.857211 10 O 3.433779 3.498615 1.199110 2.435103 2.991004 11 C 1.344233 2.291598 1.451810 2.366462 3.526924 12 H 2.162747 3.320830 2.265578 3.423199 4.564559 6 7 8 9 10 6 C 0.000000 7 H 1.088909 0.000000 8 H 1.092990 1.783373 0.000000 9 H 1.093164 1.782489 1.762677 0.000000 10 O 4.874751 5.177109 5.432746 5.420251 0.000000 11 C 2.568660 2.746457 3.264136 3.249656 2.431819 12 H 2.959637 2.716662 3.714830 3.690409 2.909202 11 12 11 C 0.000000 12 H 1.077773 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9973443 1.9131809 1.3043633 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3661164003 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3619836445 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560117128 A.U. after 12 cycles Convg = 0.4833D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11302119D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008907 -0.000020208 0.000009650 2 8 0.000009863 0.000000717 -0.000008360 3 6 0.000030948 0.000022409 0.000001615 4 6 0.000008485 -0.000002868 0.000011661 5 8 -0.000001100 0.000014772 0.000044698 6 6 0.000049893 -0.000032994 -0.000024158 7 1 -0.000045138 0.000065326 0.000027980 8 1 0.000009574 0.000035667 -0.000036068 9 1 -0.000001796 -0.000055427 0.000005975 10 8 -0.000050932 -0.000017693 -0.000069332 11 6 -0.000000720 -0.000007112 0.000038807 12 1 -0.000000171 -0.000002587 -0.000002468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069332 RMS 0.000029323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000014724 Magnitude of corrector gradient = 0.0001316203 Magnitude of analytic gradient = 0.0001759361 Magnitude of difference = 0.0001379788 Angle between gradients (degrees)= 50.8515 Pt 42 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290633 0.072626 -0.004678 2 8 0 -0.554135 -1.087822 0.016332 3 6 0 0.835562 0.817870 -0.011363 4 6 0 0.786786 -0.739296 0.011715 5 8 0 1.657463 -1.535524 0.023365 6 6 0 -2.753174 -0.139990 0.000126 7 1 0 -3.282331 0.811113 -0.038308 8 1 0 -3.038825 -0.754224 -0.857691 9 1 0 -3.042333 -0.683258 0.903700 10 8 0 1.855284 1.448691 -0.014845 11 6 0 -0.564048 1.203402 -0.023378 12 1 0 -0.952747 2.208486 -0.040868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374595 0.000000 3 C 2.253029 2.358746 0.000000 4 C 2.230507 1.385482 1.558101 0.000000 5 O 3.358305 2.256469 2.493028 1.179912 0.000000 6 C 1.477922 2.394665 3.714385 3.590351 4.626205 7 H 2.124465 3.324454 4.117987 4.354766 5.469194 8 H 2.113643 2.654974 4.265984 3.923186 4.841674 9 H 2.113046 2.672494 4.257792 3.932039 4.856896 10 O 3.433723 3.498595 1.199074 2.435093 2.991009 11 C 1.344221 2.291589 1.451788 2.366445 3.526899 12 H 2.162724 3.320814 2.265554 3.423180 4.564530 6 7 8 9 10 6 C 0.000000 7 H 1.089074 0.000000 8 H 1.093037 1.783526 0.000000 9 H 1.093251 1.782729 1.762823 0.000000 10 O 4.874629 5.177078 5.432819 5.419924 0.000000 11 C 2.568565 2.746484 3.263878 3.249747 2.431750 12 H 2.959486 2.716545 3.714374 3.690631 2.909124 11 12 11 C 0.000000 12 H 1.077769 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9973088 1.9132192 1.3043802 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3672505548 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3631176306 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560117089 A.U. after 10 cycles Convg = 0.5191D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11302084D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001881 0.000001782 0.000021650 2 8 0.000001858 0.000000034 -0.000004906 3 6 -0.000009150 -0.000001290 -0.000001922 4 6 -0.000000456 0.000003740 0.000011284 5 8 0.000004851 0.000005291 0.000047238 6 6 -0.000025032 -0.000012835 -0.000026052 7 1 0.000016618 -0.000029352 0.000033338 8 1 0.000001577 0.000046699 -0.000007757 9 1 0.000005847 -0.000025289 -0.000045177 10 8 0.000006369 0.000009315 -0.000079131 11 6 -0.000003917 0.000001738 0.000045908 12 1 -0.000000447 0.000000168 0.000005527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079131 RMS 0.000023711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000211 Magnitude of corrector gradient = 0.0001298534 Magnitude of analytic gradient = 0.0001422656 Magnitude of difference = 0.0000622976 Angle between gradients (degrees)= 25.9562 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002681546 Current lowest Hessian eigenvalue = 0.0000360274 Pt 42 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290630 0.072865 -0.004609 2 8 0 -0.554300 -1.087690 0.016477 3 6 0 0.835674 0.817786 -0.011361 4 6 0 0.786666 -0.739373 0.011390 5 8 0 1.657223 -1.535739 0.022436 6 6 0 -2.753186 -0.139572 0.001045 7 1 0 -3.282287 0.811746 -0.035335 8 1 0 -3.039636 -0.752305 -0.857715 9 1 0 -3.041595 -0.684476 0.903977 10 8 0 1.855482 1.448465 -0.013764 11 6 0 -0.563879 1.203521 -0.023986 12 1 0 -0.952429 2.208663 -0.041460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374595 0.000000 3 C 2.253025 2.358738 0.000000 4 C 2.230504 1.385475 1.558097 0.000000 5 O 3.358299 2.256462 2.493024 1.179911 0.000000 6 C 1.477915 2.394632 3.714378 3.590323 4.626170 7 H 2.124521 3.324523 4.118035 4.354829 5.469258 8 H 2.113698 2.655859 4.266091 3.923787 4.842409 9 H 2.113049 2.671493 4.257682 3.931325 4.855992 10 O 3.433712 3.498578 1.199070 2.435085 2.991002 11 C 1.344220 2.291588 1.451792 2.366445 3.526896 12 H 2.162723 3.320814 2.265559 3.423181 4.564528 6 7 8 9 10 6 C 0.000000 7 H 1.089164 0.000000 8 H 1.093144 1.783661 0.000000 9 H 1.093338 1.782953 1.762999 0.000000 10 O 4.874618 5.177117 5.433031 5.419691 0.000000 11 C 2.568578 2.746517 3.263393 3.250343 2.431750 12 H 2.959517 2.716551 3.713494 3.691710 2.909129 11 12 11 C 0.000000 12 H 1.077769 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9972989 1.9132312 1.3043893 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3670628751 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3629298442 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560116975 A.U. after 10 cycles Convg = 0.8343D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11300322D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002970 0.000000040 0.000024660 2 8 0.000001883 -0.000002000 -0.000016633 3 6 -0.000013994 -0.000003548 0.000004029 4 6 -0.000001325 0.000005067 0.000012402 5 8 0.000008424 0.000003225 0.000055452 6 6 -0.000075273 -0.000022502 -0.000042604 7 1 0.000041890 -0.000085344 0.000033014 8 1 0.000013065 0.000077704 0.000046514 9 1 0.000014541 0.000010780 -0.000096964 10 8 0.000011737 0.000013350 -0.000103210 11 6 -0.000003589 0.000003109 0.000074692 12 1 -0.000000328 0.000000118 0.000008650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103210 RMS 0.000039905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000536 Magnitude of corrector gradient = 0.0001501580 Magnitude of analytic gradient = 0.0002394277 Magnitude of difference = 0.0001798391 Angle between gradients (degrees)= 48.6212 Pt 42 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290632 0.072773 -0.004566 2 8 0 -0.554246 -1.087745 0.016359 3 6 0 0.835638 0.817814 -0.011313 4 6 0 0.786711 -0.739351 0.011568 5 8 0 1.657311 -1.535671 0.022953 6 6 0 -2.753206 -0.139699 0.000524 7 1 0 -3.282189 0.811317 -0.037798 8 1 0 -3.039162 -0.753776 -0.857121 9 1 0 -3.042275 -0.682859 0.904004 10 8 0 1.855434 1.448542 -0.014505 11 6 0 -0.563937 1.203481 -0.023403 12 1 0 -0.952538 2.208605 -0.040806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374593 0.000000 3 C 2.253033 2.358749 0.000000 4 C 2.230507 1.385484 1.558102 0.000000 5 O 3.358306 2.256471 2.493032 1.179914 0.000000 6 C 1.477936 2.394675 3.714401 3.590365 4.626219 7 H 2.124347 3.324311 4.117918 4.354648 5.469067 8 H 2.113620 2.655053 4.266071 3.923281 4.841770 9 H 2.112991 2.672478 4.257703 3.932018 4.856917 10 O 3.433740 3.498608 1.199088 2.435103 2.991017 11 C 1.344225 2.291591 1.451791 2.366447 3.526903 12 H 2.162729 3.320817 2.265556 3.423182 4.564534 6 7 8 9 10 6 C 0.000000 7 H 1.088908 0.000000 8 H 1.092893 1.783218 0.000000 9 H 1.093097 1.782445 1.762555 0.000000 10 O 4.874659 5.177043 5.432980 5.419786 0.000000 11 C 2.568580 2.746433 3.263843 3.249695 2.431767 12 H 2.959501 2.716560 3.714306 3.690560 2.909140 11 12 11 C 0.000000 12 H 1.077770 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9973286 1.9132050 1.3043731 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3678829103 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3637501604 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560116927 A.U. after 10 cycles Convg = 0.7947D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11301155D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003348 -0.000002430 0.000019830 2 8 0.000003479 0.000000506 -0.000007193 3 6 0.000006814 0.000007542 -0.000000004 4 6 0.000002209 0.000001555 0.000012462 5 8 0.000001630 0.000008764 0.000049307 6 6 0.000062083 -0.000001678 -0.000035890 7 1 -0.000033455 0.000071518 0.000031535 8 1 -0.000010467 -0.000008404 -0.000084762 9 1 -0.000011010 -0.000074416 0.000041141 10 8 -0.000013746 -0.000002030 -0.000085683 11 6 -0.000003608 -0.000000685 0.000053337 12 1 -0.000000584 -0.000000243 0.000005919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085683 RMS 0.000033652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001220 Magnitude of corrector gradient = 0.0001380995 Magnitude of analytic gradient = 0.0002019143 Magnitude of difference = 0.0001441682 Angle between gradients (degrees)= 45.5465 Pt 42 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290629 0.072785 -0.004739 2 8 0 -0.554251 -1.087735 0.016482 3 6 0 0.835643 0.817803 -0.011402 4 6 0 0.786704 -0.739359 0.011458 5 8 0 1.657297 -1.535686 0.022611 6 6 0 -2.753184 -0.139686 0.000877 7 1 0 -3.282278 0.811543 -0.036218 8 1 0 -3.039533 -0.753002 -0.857416 9 1 0 -3.041719 -0.683905 0.904118 10 8 0 1.855422 1.448532 -0.013814 11 6 0 -0.563925 1.203472 -0.024133 12 1 0 -0.952518 2.208594 -0.041716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374594 0.000000 3 C 2.253026 2.358741 0.000000 4 C 2.230504 1.385479 1.558099 0.000000 5 O 3.358302 2.256467 2.493027 1.179912 0.000000 6 C 1.477919 2.394650 3.714379 3.590338 4.626189 7 H 2.124481 3.324479 4.118000 4.354788 5.469217 8 H 2.113681 2.655629 4.266164 3.923674 4.842235 9 H 2.113035 2.671791 4.257609 3.931506 4.856267 10 O 3.433715 3.498585 1.199073 2.435090 2.991009 11 C 1.344220 2.291587 1.451789 2.366443 3.526896 12 H 2.162722 3.320812 2.265555 3.423178 4.564527 6 7 8 9 10 6 C 0.000000 7 H 1.089106 0.000000 8 H 1.093077 1.783562 0.000000 9 H 1.093284 1.782825 1.762889 0.000000 10 O 4.874619 5.177086 5.433139 5.419583 0.000000 11 C 2.568571 2.746488 3.263554 3.250124 2.431749 12 H 2.959499 2.716535 3.713765 3.691329 2.909124 11 12 11 C 0.000000 12 H 1.077769 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9973000 1.9132263 1.3043858 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3672931866 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3631602178 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560116871 A.U. after 10 cycles Convg = 0.9031D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11300155D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001595 0.000000429 0.000027306 2 8 0.000002283 -0.000001856 -0.000015616 3 6 -0.000010653 -0.000002381 0.000002599 4 6 0.000000138 0.000003589 0.000012051 5 8 0.000005605 0.000005167 0.000055772 6 6 -0.000043873 -0.000016392 -0.000038780 7 1 0.000025234 -0.000049622 0.000031678 8 1 0.000005726 0.000055833 0.000011912 9 1 0.000010154 -0.000009220 -0.000065847 10 8 0.000008647 0.000010707 -0.000102054 11 6 -0.000004310 0.000003177 0.000072348 12 1 -0.000000545 0.000000569 0.000008631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102054 RMS 0.000031628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000599 Magnitude of corrector gradient = 0.0001593224 Magnitude of analytic gradient = 0.0001897684 Magnitude of difference = 0.0001061985 Angle between gradients (degrees)= 34.0225 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001039781 Current lowest Hessian eigenvalue = 0.0000728120 Pt 42 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.290630 0.072792 -0.004657 2 8 0 -0.554259 -1.087734 0.016397 3 6 0 0.835647 0.817804 -0.011340 4 6 0 0.786701 -0.739361 0.011464 5 8 0 1.657290 -1.535693 0.022669 6 6 0 -2.753200 -0.139662 0.000784 7 1 0 -3.282213 0.811430 -0.037088 8 1 0 -3.039410 -0.753506 -0.857021 9 1 0 -3.041975 -0.683142 0.904239 10 8 0 1.855443 1.448524 -0.014030 11 6 0 -0.563921 1.203483 -0.023799 12 1 0 -0.952509 2.208611 -0.041268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.374593 0.000000 3 C 2.253030 2.358746 0.000000 4 C 2.230506 1.385482 1.558100 0.000000 5 O 3.358304 2.256469 2.493030 1.179913 0.000000 6 C 1.477930 2.394667 3.714393 3.590356 4.626208 7 H 2.124392 3.324368 4.117946 4.354696 5.469118 8 H 2.113651 2.655286 4.266176 3.923467 4.841968 9 H 2.112992 2.672207 4.257591 3.931789 4.856655 10 O 3.433731 3.498600 1.199083 2.435098 2.991014 11 C 1.344223 2.291591 1.451791 2.366446 3.526900 12 H 2.162728 3.320817 2.265556 3.423182 4.564532 6 7 8 9 10 6 C 0.000000 7 H 1.088974 0.000000 8 H 1.092954 1.783330 0.000000 9 H 1.093157 1.782570 1.762667 0.000000 10 O 4.874644 5.177059 5.433154 5.419587 0.000000 11 C 2.568577 2.746451 3.263757 3.249825 2.431762 12 H 2.959501 2.716552 3.714127 3.690811 2.909136 11 12 11 C 0.000000 12 H 1.077770 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9973174 1.9132127 1.3043780 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3677042262 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 350.3635714025 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.560116829 A.U. after 10 cycles Convg = 0.4416D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.11300411D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001623 -0.000001283 0.000022908 2 8 0.000002864 -0.000000004 -0.000011626 3 6 0.000001015 0.000004483 0.000001874 4 6 0.000000964 0.000002599 0.000012701 5 8 0.000003531 0.000007177 0.000053069 6 6 0.000027129 -0.000005912 -0.000040334 7 1 -0.000013878 0.000031413 0.000031446 8 1 -0.000004716 0.000012609 -0.000052425 9 1 -0.000004726 -0.000053369 0.000006289 10 8 -0.000006403 0.000002134 -0.000095908 11 6 -0.000003679 0.000000381 0.000064691 12 1 -0.000000477 -0.000000228 0.000007315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095908 RMS 0.000027713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000255 Magnitude of corrector gradient = 0.0001515705 Magnitude of analytic gradient = 0.0001662781 Magnitude of difference = 0.0000622590 Angle between gradients (degrees)= 21.9682 Pt 42 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16013 NET REACTION COORDINATE UP TO THIS POINT = 7.14530 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 7 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000798 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334382 -0.097713 -0.014679 2 8 0 -0.862527 -1.240784 -0.011026 3 6 0 0.809299 1.132968 0.000195 4 6 0 1.185008 -0.862936 0.002078 5 8 0 1.805378 -1.807200 0.006904 6 6 0 -2.831347 0.065068 0.011443 7 1 0 -3.150931 0.980186 -0.489692 8 1 0 -3.299069 -0.804430 -0.449004 9 1 0 -3.155105 0.116366 1.055604 10 8 0 1.825282 1.704624 0.008570 11 6 0 -0.546808 1.102169 -0.013425 12 1 0 -1.030911 2.069183 -0.020278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236637 0.000000 3 C 2.471875 2.903416 0.000000 4 C 2.633092 2.082148 2.030959 0.000000 5 O 3.575039 2.727428 3.104321 1.129831 0.000000 6 C 1.506016 2.362627 3.794053 4.122182 5.000462 7 H 2.165030 3.224690 3.993339 4.737014 5.707989 8 H 2.132623 2.513755 4.564425 4.507088 5.221952 9 H 2.122821 2.869751 4.226567 4.572256 5.422755 10 O 3.637641 3.987496 1.165796 2.646196 3.511880 11 C 1.435267 2.364130 1.356525 2.619363 3.741339 12 H 2.188050 3.314259 2.064774 3.675339 4.803292 6 7 8 9 10 6 C 0.000000 7 H 1.091198 0.000000 8 H 1.089404 1.791217 0.000000 9 H 1.094405 1.770350 1.769868 0.000000 10 O 4.936835 5.053293 5.723958 5.331332 0.000000 11 C 2.509047 2.650127 3.376358 2.986276 2.447498 12 H 2.694262 2.429145 3.685919 3.079483 2.879510 11 12 11 C 0.000000 12 H 1.081443 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0630751 1.7246144 1.1110325 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7520734212 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 328.7477940490 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.515907365 A.U. after 19 cycles Convg = 0.5449D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199015 -0.000100150 -0.000003656 2 8 -0.000658031 -0.000252744 -0.000021467 3 6 -0.000329389 0.001239030 0.000002034 4 6 0.000934734 -0.000610464 0.000000982 5 8 0.000492546 -0.001113112 0.000004017 6 6 -0.000165603 0.000223708 0.000004310 7 1 -0.000003090 0.000015375 -0.000011231 8 1 -0.000023163 0.000024642 0.000012084 9 1 -0.000009522 0.000035109 -0.000001297 10 8 0.000032611 0.000524924 0.000002788 11 6 -0.000038849 0.000030134 0.000009328 12 1 -0.000033230 -0.000016452 0.000002108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239030 RMS 0.000382960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17117 NET REACTION COORDINATE UP TO THIS POINT = 0.17117 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336288 -0.099958 -0.014717 2 8 0 -0.869219 -1.242542 -0.011225 3 6 0 0.805805 1.147630 0.000224 4 6 0 1.196202 -0.870097 0.002089 5 8 0 1.809897 -1.817728 0.006941 6 6 0 -2.833161 0.067734 0.011451 7 1 0 -3.151518 0.982563 -0.491082 8 1 0 -3.302419 -0.801743 -0.447377 9 1 0 -3.156430 0.121312 1.055667 10 8 0 1.825521 1.709319 0.008595 11 6 0 -0.547584 1.102599 -0.013311 12 1 0 -1.035280 2.068103 -0.020002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.234369 0.000000 3 C 2.478964 2.918692 0.000000 4 C 2.647056 2.098775 2.055149 0.000000 5 O 3.584646 2.740224 3.130750 1.129003 0.000000 6 C 1.506463 2.361018 3.795836 4.137074 5.011284 7 H 2.166525 3.223390 3.991119 4.751656 5.718854 8 H 2.131987 2.510975 4.569235 4.521536 5.232055 9 H 2.123110 2.868744 4.226889 4.586755 5.433608 10 O 3.642947 3.996937 1.164210 2.655084 3.527082 11 C 1.438124 2.367096 1.354205 2.632975 3.753190 12 H 2.188863 3.314819 2.058463 3.689583 4.816164 6 7 8 9 10 6 C 0.000000 7 H 1.091239 0.000000 8 H 1.089365 1.791208 0.000000 9 H 1.094423 1.770370 1.769882 0.000000 10 O 4.939446 5.054579 5.727924 5.332725 0.000000 11 C 2.509068 2.650122 3.376988 2.985250 2.449534 12 H 2.689766 2.424619 3.682198 3.073489 2.883353 11 12 11 C 0.000000 12 H 1.081707 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0357172 1.7193403 1.1052359 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1486870938 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 328.1444020852 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.516066795 A.U. after 13 cycles Convg = 0.8245D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362759 -0.000182824 -0.000009743 2 8 -0.001245571 -0.000462974 -0.000038994 3 6 -0.000680682 0.002348784 0.000004731 4 6 0.001843343 -0.001189242 0.000001970 5 8 0.000925767 -0.002166515 0.000007548 6 6 -0.000274420 0.000444646 0.000004634 7 1 -0.000002418 0.000029276 -0.000017370 8 1 -0.000052060 0.000038670 0.000021388 9 1 -0.000016439 0.000067400 -0.000002450 10 8 0.000039441 0.001010826 0.000004472 11 6 -0.000099597 0.000081712 0.000019892 12 1 -0.000074606 -0.000019758 0.000003921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002348784 RMS 0.000737971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.336285 -0.099838 -0.014720 2 8 0 -0.869067 -1.242499 -0.011225 3 6 0 0.805708 1.147598 0.000224 4 6 0 1.196211 -0.870178 0.002088 5 8 0 1.809929 -1.817806 0.006942 6 6 0 -2.833138 0.067756 0.011453 7 1 0 -3.151485 0.982573 -0.491096 8 1 0 -3.302433 -0.801708 -0.447365 9 1 0 -3.156415 0.121356 1.055660 10 8 0 1.825440 1.709278 0.008595 11 6 0 -0.547638 1.102662 -0.013311 12 1 0 -1.035419 2.068122 -0.019995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.234496 0.000000 3 C 2.478801 2.918487 0.000000 4 C 2.647120 2.098612 2.055216 0.000000 5 O 3.584766 2.740133 3.130834 1.129014 0.000000 6 C 1.506433 2.361114 3.795706 4.137084 5.011331 7 H 2.166449 3.223454 3.990991 4.751672 5.718899 8 H 2.132028 2.511133 4.569131 4.521559 5.232122 9 H 2.123090 2.868851 4.226764 4.586775 5.433666 10 O 3.642795 3.996718 1.164220 2.655102 3.527119 11 C 1.438045 2.367087 1.354160 2.633125 3.753355 12 H 2.188744 3.314810 2.058525 3.689752 4.816344 6 7 8 9 10 6 C 0.000000 7 H 1.091233 0.000000 8 H 1.089367 1.791189 0.000000 9 H 1.094418 1.770360 1.769874 0.000000 10 O 4.939327 5.054461 5.727831 5.332610 0.000000 11 C 2.509014 2.650041 3.376970 2.985193 2.449483 12 H 2.689655 2.424477 3.682109 3.073362 2.883419 11 12 11 C 0.000000 12 H 1.081706 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0356472 1.7194020 1.1052521 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1492820774 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 328.1449971078 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.516066867 A.U. after 9 cycles Convg = 0.5829D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301571 -0.000352840 -0.000008175 2 8 -0.001320127 -0.000335318 -0.000039863 3 6 -0.000589387 0.002368503 0.000005242 4 6 0.001831793 -0.001174556 0.000001813 5 8 0.000916114 -0.002158233 0.000007499 6 6 -0.000281389 0.000439981 0.000001188 7 1 -0.000006354 0.000033101 -0.000018185 8 1 -0.000045525 0.000037549 0.000022070 9 1 -0.000016552 0.000067503 0.000000902 10 8 0.000018481 0.001005069 0.000004506 11 6 -0.000144362 0.000083406 0.000019146 12 1 -0.000061123 -0.000014167 0.000003856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368503 RMS 0.000737629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000043 Magnitude of corrector gradient = 0.0044244629 Magnitude of analytic gradient = 0.0044257765 Magnitude of difference = 0.0000100893 Angle between gradients (degrees)= 0.1295 Pt 44 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17111 NET REACTION COORDINATE UP TO THIS POINT = 0.34228 # OF POINTS ALONG THE PATH = 44 # 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 -1.338153 -0.101995 -0.014768 2 8 0 -0.875574 -1.244166 -0.011423 3 6 0 0.802097 1.162198 0.000256 4 6 0 1.207482 -0.877389 0.002099 5 8 0 1.814418 -1.828459 0.006979 6 6 0 -2.834873 0.070432 0.011461 7 1 0 -3.151988 0.984983 -0.492432 8 1 0 -3.305763 -0.798988 -0.445747 9 1 0 -3.157641 0.126279 1.055730 10 8 0 1.825546 1.713944 0.008616 11 6 0 -0.548509 1.103175 -0.013194 12 1 0 -1.039907 2.067118 -0.019715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.232292 0.000000 3 C 2.485775 2.933480 0.000000 4 C 2.661160 2.115143 2.079485 0.000000 5 O 3.594419 2.752779 3.157352 1.128242 0.000000 6 C 1.506848 2.359564 3.797318 4.151997 5.022122 7 H 2.167875 3.222194 3.988600 4.766337 5.729752 8 H 2.131439 2.508513 4.573804 4.536087 5.242234 9 H 2.123350 2.867886 4.226899 4.601281 5.444470 10 O 3.647899 4.005854 1.162730 2.664030 3.542421 11 C 1.440825 2.370018 1.351962 2.646956 3.765410 12 H 2.189526 3.315369 2.052378 3.704234 4.829431 6 7 8 9 10 6 C 0.000000 7 H 1.091272 0.000000 8 H 1.089343 1.791195 0.000000 9 H 1.094439 1.770370 1.769885 0.000000 10 O 4.941725 5.055519 5.731632 5.333787 0.000000 11 C 2.508909 2.649857 3.377540 2.984040 2.451459 12 H 2.685075 2.419786 3.678338 3.067284 2.887275 11 12 11 C 0.000000 12 H 1.081989 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 3.0085228 1.7142470 1.0995177 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5526590915 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 327.5483686518 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.516322425 A.U. after 13 cycles Convg = 0.7456D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498602 -0.000294883 -0.000014392 2 8 -0.001753301 -0.000596146 -0.000056759 3 6 -0.000931668 0.003340003 0.000007366 4 6 0.002637933 -0.001688020 0.000002477 5 8 0.001345599 -0.003168586 0.000011130 6 6 -0.000410398 0.000636503 0.000005818 7 1 -0.000005754 0.000043444 -0.000025981 8 1 -0.000069436 0.000058394 0.000032423 9 1 -0.000023742 0.000097773 -0.000001911 10 8 0.000002490 0.001448382 0.000006388 11 6 -0.000188383 0.000152728 0.000027905 12 1 -0.000104736 -0.000029592 0.000005538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003340003 RMS 0.001056933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 0.51342 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340033 -0.103873 -0.014823 2 8 0 -0.881714 -1.245715 -0.011623 3 6 0 0.798322 1.176604 0.000289 4 6 0 1.218835 -0.884758 0.002109 5 8 0 1.818996 -1.839331 0.007017 6 6 0 -2.836620 0.073175 0.011478 7 1 0 -3.152471 0.987422 -0.493826 8 1 0 -3.309162 -0.796177 -0.444085 9 1 0 -3.158891 0.131356 1.055791 10 8 0 1.825418 1.718582 0.008637 11 6 0 -0.549511 1.103834 -0.013077 12 1 0 -1.044678 2.066164 -0.019425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.230394 0.000000 3 C 2.492472 2.947931 0.000000 4 C 2.675421 2.131381 2.103818 0.000000 5 O 3.604408 2.765241 3.183973 1.127575 0.000000 6 C 1.507252 2.358318 3.798748 4.167067 5.033136 7 H 2.169171 3.221143 3.986065 4.781144 5.740807 8 H 2.130966 2.506314 4.578292 4.550790 5.252586 9 H 2.123627 2.867269 4.226839 4.615975 5.455538 10 O 3.652667 4.014477 1.161350 2.673081 3.557919 11 C 1.443429 2.372919 1.349863 2.661161 3.777890 12 H 2.190050 3.315895 2.046547 3.719126 4.842956 6 7 8 9 10 6 C 0.000000 7 H 1.091303 0.000000 8 H 1.089315 1.791160 0.000000 9 H 1.094455 1.770368 1.769894 0.000000 10 O 4.943882 5.056327 5.735231 5.334712 0.000000 11 C 2.508731 2.649542 3.378089 2.982794 2.453298 12 H 2.680301 2.414856 3.674400 3.060959 2.891203 11 12 11 C 0.000000 12 H 1.082270 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9815432 1.7091823 1.0938217 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9572879714 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 326.9529923505 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.516662054 A.U. after 13 cycles Convg = 0.6261D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.75D-01 1.10D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 9.77D-02 1.15D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 6.21D-03 1.96D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 7.22D-05 2.18D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 7.20D-07 1.51D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 19 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 4.06D-09 9.54D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 2.58D-11 7.94D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 186 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000599563 -0.000396980 -0.000017514 2 8 -0.002171632 -0.000650726 -0.000073348 3 6 -0.001176894 0.004099645 0.000010168 4 6 0.003371892 -0.002118506 0.000002783 5 8 0.001685074 -0.004035618 0.000014144 6 6 -0.000502961 0.000815587 0.000007785 7 1 -0.000006640 0.000055387 -0.000033598 8 1 -0.000089402 0.000069493 0.000041220 9 1 -0.000029158 0.000125131 -0.000002180 10 8 -0.000057778 0.001835767 0.000008032 11 6 -0.000289572 0.000231862 0.000035250 12 1 -0.000133365 -0.000031043 0.000007259 ------------------------------------------------------------------- Cartesian Forces: Max 0.004099645 RMS 0.001326259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 0.68455 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341949 -0.105544 -0.014884 2 8 0 -0.887651 -1.247130 -0.011829 3 6 0 0.794471 1.190615 0.000327 4 6 0 1.230507 -0.892107 0.002118 5 8 0 1.823594 -1.850413 0.007056 6 6 0 -2.838379 0.075989 0.011500 7 1 0 -3.152937 0.989886 -0.495289 8 1 0 -3.312625 -0.793306 -0.442349 9 1 0 -3.160143 0.136591 1.055844 10 8 0 1.825044 1.723249 0.008657 11 6 0 -0.550637 1.104614 -0.012956 12 1 0 -1.049593 2.065294 -0.019118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.228665 0.000000 3 C 2.498910 2.961804 0.000000 4 C 2.690075 2.147750 2.127878 0.000000 5 O 3.614652 2.777617 3.210450 1.126998 0.000000 6 C 1.507631 2.357229 3.800015 4.182479 5.044307 7 H 2.170353 3.220170 3.983460 4.796237 5.752000 8 H 2.130565 2.504357 4.582591 4.565891 5.263096 9 H 2.123891 2.866850 4.226588 4.631022 5.466788 10 O 3.657169 4.022721 1.160108 2.682090 3.573662 11 C 1.445911 2.375770 1.347920 2.675743 3.790720 12 H 2.190440 3.316389 2.041082 3.734372 4.856815 6 7 8 9 10 6 C 0.000000 7 H 1.091325 0.000000 8 H 1.089294 1.791111 0.000000 9 H 1.094468 1.770361 1.769899 0.000000 10 O 4.945805 5.056884 5.738650 5.335370 0.000000 11 C 2.508472 2.649107 3.378617 2.981429 2.455003 12 H 2.675449 2.409833 3.670427 3.054481 2.895049 11 12 11 C 0.000000 12 H 1.082544 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9548682 1.7041507 1.0881621 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3638978441 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 326.3595973404 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.517071872 A.U. after 13 cycles Convg = 0.5773D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000686516 -0.000497315 -0.000020333 2 8 -0.002509338 -0.000637371 -0.000089525 3 6 -0.001322004 0.004738920 0.000012707 4 6 0.004006331 -0.002500238 0.000002918 5 8 0.001982482 -0.004762167 0.000016836 6 6 -0.000631700 0.000958514 0.000009076 7 1 -0.000014135 0.000067896 -0.000042741 8 1 -0.000098123 0.000086435 0.000051591 9 1 -0.000037143 0.000151408 0.000000237 10 8 -0.000173741 0.002145751 0.000009825 11 6 -0.000374046 0.000283841 0.000040709 12 1 -0.000142067 -0.000035675 0.000008701 ------------------------------------------------------------------- Cartesian Forces: Max 0.004762167 RMS 0.001552710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 0.85569 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343912 -0.107121 -0.014940 2 8 0 -0.893523 -1.248437 -0.012042 3 6 0 0.790649 1.204426 0.000365 4 6 0 1.242310 -0.899473 0.002126 5 8 0 1.828236 -1.861573 0.007096 6 6 0 -2.840238 0.078821 0.011529 7 1 0 -3.153534 0.992318 -0.496822 8 1 0 -3.316104 -0.790456 -0.440570 9 1 0 -3.161502 0.141917 1.055897 10 8 0 1.824575 1.727948 0.008679 11 6 0 -0.551774 1.105412 -0.012837 12 1 0 -1.054389 2.064481 -0.018811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.226972 0.000000 3 C 2.505343 2.975420 0.000000 4 C 2.704931 2.164199 2.151834 0.000000 5 O 3.625067 2.790031 3.236817 1.126486 0.000000 6 C 1.508067 2.356240 3.801376 4.198136 5.055670 7 H 2.171568 3.219261 3.981051 4.811576 5.763390 8 H 2.130176 2.502456 4.586873 4.581157 5.273702 9 H 2.124229 2.866585 4.226414 4.646341 5.478270 10 O 3.661605 4.030800 1.158942 2.691174 3.589523 11 C 1.448352 2.378528 1.346135 2.690450 3.803662 12 H 2.190820 3.316828 2.035738 3.749705 4.870739 6 7 8 9 10 6 C 0.000000 7 H 1.091354 0.000000 8 H 1.089259 1.791054 0.000000 9 H 1.094485 1.770363 1.769925 0.000000 10 O 4.947738 5.057495 5.742018 5.336022 0.000000 11 C 2.508297 2.648809 3.379171 2.980134 2.456634 12 H 2.670772 2.405086 3.666592 3.048143 2.898697 11 12 11 C 0.000000 12 H 1.082807 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9285696 1.6990494 1.0825075 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.7716831234 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 325.7673779657 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.517540344 A.U. after 13 cycles Convg = 0.8306D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797387 -0.000434986 -0.000023083 2 8 -0.002713185 -0.000699704 -0.000103763 3 6 -0.001552169 0.005168772 0.000014765 4 6 0.004609392 -0.002856855 0.000003458 5 8 0.002220863 -0.005381499 0.000019029 6 6 -0.000704304 0.001101725 0.000014156 7 1 -0.000013462 0.000074184 -0.000049196 8 1 -0.000118820 0.000092743 0.000058683 9 1 -0.000042082 0.000173908 -0.000002338 10 8 -0.000273480 0.002436218 0.000011284 11 6 -0.000442086 0.000359358 0.000046856 12 1 -0.000173280 -0.000033863 0.000010149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005381499 RMS 0.001742114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 1.02682 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345892 -0.108481 -0.015001 2 8 0 -0.899165 -1.249611 -0.012264 3 6 0 0.786728 1.217861 0.000406 4 6 0 1.254365 -0.906886 0.002134 5 8 0 1.832911 -1.872902 0.007136 6 6 0 -2.842088 0.081722 0.011562 7 1 0 -3.154088 0.994769 -0.498442 8 1 0 -3.319670 -0.787554 -0.438685 9 1 0 -3.162847 0.147447 1.055939 10 8 0 1.823854 1.732671 0.008701 11 6 0 -0.553035 1.106330 -0.012714 12 1 0 -1.059359 2.063757 -0.018484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.225459 0.000000 3 C 2.511471 2.988446 0.000000 4 C 2.720125 2.180678 2.175601 0.000000 5 O 3.635720 2.802339 3.263029 1.126023 0.000000 6 C 1.508471 2.355412 3.802531 4.214067 5.067168 7 H 2.172660 3.218430 3.978524 4.827145 5.774886 8 H 2.129894 2.500836 4.590969 4.596777 5.284490 9 H 2.124556 2.866546 4.226000 4.661961 5.489936 10 O 3.665745 4.038474 1.157898 2.700300 3.605584 11 C 1.450653 2.381232 1.344461 2.705542 3.816930 12 H 2.191057 3.317244 2.030748 3.765431 4.884994 6 7 8 9 10 6 C 0.000000 7 H 1.091376 0.000000 8 H 1.089242 1.790995 0.000000 9 H 1.094500 1.770348 1.769949 0.000000 10 O 4.949409 5.057826 5.745218 5.336368 0.000000 11 C 2.508022 2.648369 3.379722 2.978690 2.458122 12 H 2.665987 2.400205 3.662724 3.041593 2.902288 11 12 11 C 0.000000 12 H 1.083081 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9026059 1.6939991 1.0769018 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.1833915902 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 325.1790819988 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.518058121 A.U. after 13 cycles Convg = 0.9283D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000872419 -0.000420765 -0.000026124 2 8 -0.002793036 -0.000658877 -0.000116957 3 6 -0.001709966 0.005548610 0.000017324 4 6 0.005058693 -0.003203219 0.000003216 5 8 0.002435255 -0.005926629 0.000021051 6 6 -0.000785326 0.001217729 0.000016979 7 1 -0.000016066 0.000080206 -0.000057002 8 1 -0.000127067 0.000104764 0.000068231 9 1 -0.000045863 0.000195179 -0.000002856 10 8 -0.000419784 0.002666454 0.000012369 11 6 -0.000538835 0.000434376 0.000052081 12 1 -0.000185584 -0.000037827 0.000011688 ------------------------------------------------------------------- Cartesian Forces: Max 0.005926629 RMS 0.001898770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 1.19796 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347862 -0.109659 -0.015063 2 8 0 -0.904437 -1.250599 -0.012492 3 6 0 0.782713 1.231101 0.000449 4 6 0 1.266418 -0.914509 0.002140 5 8 0 1.837625 -1.884405 0.007177 6 6 0 -2.843955 0.084641 0.011600 7 1 0 -3.154650 0.997174 -0.500160 8 1 0 -3.323255 -0.784662 -0.436713 9 1 0 -3.164201 0.153115 1.055973 10 8 0 1.822934 1.737431 0.008723 11 6 0 -0.554423 1.107379 -0.012588 12 1 0 -1.064461 2.063128 -0.018141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224082 0.000000 3 C 2.517385 3.000913 0.000000 4 C 2.735423 2.196766 2.199458 0.000000 5 O 3.646580 2.814427 3.289265 1.125612 0.000000 6 C 1.508893 2.354820 3.803580 4.230078 5.078814 7 H 2.173680 3.217727 3.975948 4.842797 5.786510 8 H 2.129694 2.499548 4.594930 4.612434 5.295390 9 H 2.124913 2.866804 4.225437 4.677689 5.501793 10 O 3.669640 4.045655 1.156935 2.709712 3.621866 11 C 1.452836 2.383814 1.342911 2.720976 3.830542 12 H 2.191193 3.317593 2.025997 3.781498 4.899567 6 7 8 9 10 6 C 0.000000 7 H 1.091397 0.000000 8 H 1.089220 1.790920 0.000000 9 H 1.094513 1.770332 1.769981 0.000000 10 O 4.950917 5.057993 5.748272 5.336507 0.000000 11 C 2.507696 2.647840 3.380256 2.977144 2.459521 12 H 2.661183 2.395306 3.658860 3.034927 2.905830 11 12 11 C 0.000000 12 H 1.083340 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8768567 1.6890311 1.0713415 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.5997325018 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 324.5954186595 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.518616252 A.U. after 13 cycles Convg = 0.9144D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.78D-01 1.04D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.03D-01 1.14D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 7.80D-03 2.16D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 9.21D-05 2.55D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 1.04D-06 1.55D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 19 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 5.62D-09 1.23D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 3.53D-11 9.71D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 187 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914624 -0.000387744 -0.000028226 2 8 -0.002778968 -0.000578205 -0.000128452 3 6 -0.001872650 0.005810693 0.000019814 4 6 0.005400925 -0.003514116 0.000002041 5 8 0.002606830 -0.006409997 0.000022772 6 6 -0.000823039 0.001310290 0.000020247 7 1 -0.000015497 0.000083873 -0.000064096 8 1 -0.000138576 0.000107706 0.000075822 9 1 -0.000047800 0.000213613 -0.000003696 10 8 -0.000573209 0.002864322 0.000013172 11 6 -0.000638538 0.000530968 0.000057398 12 1 -0.000204852 -0.000031402 0.000013204 ------------------------------------------------------------------- Cartesian Forces: Max 0.006409997 RMS 0.002024128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 1.36909 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349801 -0.110624 -0.015127 2 8 0 -0.909275 -1.251377 -0.012726 3 6 0 0.778574 1.244090 0.000496 4 6 0 1.278454 -0.922382 0.002142 5 8 0 1.842365 -1.896113 0.007219 6 6 0 -2.845796 0.087565 0.011643 7 1 0 -3.155159 0.999517 -0.501982 8 1 0 -3.326852 -0.781797 -0.434630 9 1 0 -3.165509 0.158926 1.055994 10 8 0 1.821782 1.742233 0.008745 11 6 0 -0.555977 1.108625 -0.012457 12 1 0 -1.069794 2.062630 -0.017777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.222860 0.000000 3 C 2.522989 3.012701 0.000000 4 C 2.750813 2.212379 2.223395 0.000000 5 O 3.657648 2.826235 3.315504 1.125243 0.000000 6 C 1.509303 2.354458 3.804436 4.246119 5.090565 7 H 2.174571 3.217125 3.973230 4.858474 5.798207 8 H 2.129598 2.498637 4.598704 4.628108 5.306386 9 H 2.125265 2.867352 4.224623 4.693467 5.513792 10 O 3.673226 4.052263 1.156070 2.719453 3.638405 11 C 1.454899 2.386300 1.341471 2.736848 3.844591 12 H 2.191219 3.317896 2.021585 3.798021 4.914564 6 7 8 9 10 6 C 0.000000 7 H 1.091408 0.000000 8 H 1.089204 1.790837 0.000000 9 H 1.094522 1.770307 1.770014 0.000000 10 O 4.952193 5.057906 5.751152 5.336353 0.000000 11 C 2.507273 2.647128 3.380780 2.975428 2.460822 12 H 2.656300 2.390274 3.654975 3.028051 2.909393 11 12 11 C 0.000000 12 H 1.083587 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8513043 1.6841915 1.0658423 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.0219347852 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 324.0176168504 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.519206371 A.U. after 14 cycles Convg = 0.2951D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000919704 -0.000380280 -0.000029476 2 8 -0.002737871 -0.000433813 -0.000139250 3 6 -0.001950911 0.006005496 0.000022309 4 6 0.005643252 -0.003720111 0.000000062 5 8 0.002771614 -0.006876986 0.000024539 6 6 -0.000884887 0.001356607 0.000021907 7 1 -0.000020658 0.000087794 -0.000073290 8 1 -0.000138601 0.000115342 0.000084950 9 1 -0.000051540 0.000230306 -0.000001101 10 8 -0.000760581 0.003011933 0.000013993 11 6 -0.000738684 0.000631049 0.000060975 12 1 -0.000211429 -0.000027338 0.000014381 ------------------------------------------------------------------- Cartesian Forces: Max 0.006876986 RMS 0.002125276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 1.54023 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351720 -0.111448 -0.015189 2 8 0 -0.913845 -1.251950 -0.012968 3 6 0 0.774399 1.256866 0.000545 4 6 0 1.290513 -0.930376 0.002140 5 8 0 1.847119 -1.907978 0.007261 6 6 0 -2.847680 0.090456 0.011692 7 1 0 -3.155758 1.001748 -0.503918 8 1 0 -3.330405 -0.779031 -0.432456 9 1 0 -3.166859 0.164836 1.056012 10 8 0 1.820462 1.747066 0.008768 11 6 0 -0.557621 1.109996 -0.012326 12 1 0 -1.075124 2.062278 -0.017405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.221673 0.000000 3 C 2.528422 3.023989 0.000000 4 C 2.766287 2.227742 2.247310 0.000000 5 O 3.668869 2.837905 3.341708 1.124964 0.000000 6 C 1.509762 2.354226 3.805272 4.262257 5.102440 7 H 2.175457 3.216576 3.970605 4.874272 5.810042 8 H 2.129547 2.497876 4.602367 4.643777 5.317389 9 H 2.125684 2.868113 4.223749 4.709384 5.525976 10 O 3.676600 4.058448 1.155253 2.729392 3.655141 11 C 1.456890 2.388658 1.340155 2.752985 3.858929 12 H 2.191254 3.318153 2.017362 3.814787 4.929812 6 7 8 9 10 6 C 0.000000 7 H 1.091430 0.000000 8 H 1.089174 1.790749 0.000000 9 H 1.094538 1.770291 1.770076 0.000000 10 O 4.953373 5.057777 5.753891 5.336060 0.000000 11 C 2.506872 2.646450 3.381311 2.973684 2.462027 12 H 2.651580 2.385467 3.651245 3.021235 2.912810 11 12 11 C 0.000000 12 H 1.083825 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8260739 1.6793855 1.0603839 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.4489886614 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 323.4446667667 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.519819664 A.U. after 14 cycles Convg = 0.3404D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000958697 -0.000250178 -0.000029661 2 8 -0.002631983 -0.000359047 -0.000149080 3 6 -0.002073184 0.005973529 0.000024244 4 6 0.005897271 -0.003922109 -0.000000973 5 8 0.002840110 -0.007174630 0.000025450 6 6 -0.000895193 0.001400136 0.000026782 7 1 -0.000019580 0.000083711 -0.000079201 8 1 -0.000148144 0.000111531 0.000091610 9 1 -0.000051654 0.000242450 -0.000004853 10 8 -0.000901338 0.003161248 0.000014819 11 6 -0.000825692 0.000755590 0.000065175 12 1 -0.000231915 -0.000022231 0.000015687 ------------------------------------------------------------------- Cartesian Forces: Max 0.007174630 RMS 0.002190533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 1.71136 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353639 -0.112029 -0.015252 2 8 0 -0.918115 -1.252312 -0.013222 3 6 0 0.770163 1.269160 0.000598 4 6 0 1.302765 -0.938472 0.002137 5 8 0 1.851869 -1.920040 0.007304 6 6 0 -2.849539 0.093360 0.011744 7 1 0 -3.156351 1.003889 -0.506000 8 1 0 -3.333980 -0.776325 -0.430110 9 1 0 -3.168169 0.170955 1.056013 10 8 0 1.818873 1.751968 0.008790 11 6 0 -0.559422 1.111564 -0.012187 12 1 0 -1.080601 2.062106 -0.017002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220627 0.000000 3 C 2.533470 3.034517 0.000000 4 C 2.782048 2.242998 2.270971 0.000000 5 O 3.680312 2.849402 3.367659 1.124730 0.000000 6 C 1.510176 2.354115 3.805900 4.278598 5.114396 7 H 2.176207 3.216050 3.967937 4.890265 5.821951 8 H 2.129588 2.497351 4.605813 4.659671 5.328456 9 H 2.126078 2.869093 4.222608 4.725541 5.538306 10 O 3.679659 4.064145 1.154539 2.739503 3.672156 11 C 1.458756 2.390935 1.338954 2.769584 3.873671 12 H 2.191213 3.318400 2.013554 3.832006 4.945448 6 7 8 9 10 6 C 0.000000 7 H 1.091446 0.000000 8 H 1.089161 1.790663 0.000000 9 H 1.094551 1.770255 1.770140 0.000000 10 O 4.954297 5.057418 5.756456 5.335434 0.000000 11 C 2.506381 2.645654 3.381857 2.971759 2.463096 12 H 2.646872 2.380689 3.647611 3.014258 2.916127 11 12 11 C 0.000000 12 H 1.084057 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8012177 1.6746428 1.0549856 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.8818604645 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 322.8775347175 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.520446100 A.U. after 14 cycles Convg = 0.3233D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000975095 -0.000151720 -0.000030815 2 8 -0.002472707 -0.000220110 -0.000158689 3 6 -0.002106356 0.005818860 0.000026532 4 6 0.006046131 -0.003999104 -0.000001586 5 8 0.002872621 -0.007394030 0.000025987 6 6 -0.000920211 0.001419867 0.000029201 7 1 -0.000021781 0.000079823 -0.000086399 8 1 -0.000146638 0.000112753 0.000100660 9 1 -0.000051195 0.000253685 -0.000006304 10 8 -0.001080159 0.003249218 0.000015171 11 6 -0.000910979 0.000849202 0.000069233 12 1 -0.000233630 -0.000018444 0.000017008 ------------------------------------------------------------------- Cartesian Forces: Max 0.007394030 RMS 0.002218964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 1.88250 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355575 -0.112382 -0.015316 2 8 0 -0.922059 -1.252428 -0.013490 3 6 0 0.765909 1.280944 0.000655 4 6 0 1.315211 -0.946639 0.002133 5 8 0 1.856594 -1.932306 0.007346 6 6 0 -2.851432 0.096274 0.011802 7 1 0 -3.157008 1.005916 -0.508258 8 1 0 -3.337556 -0.773701 -0.427582 9 1 0 -3.169486 0.177303 1.055999 10 8 0 1.817015 1.756959 0.008813 11 6 0 -0.561361 1.113289 -0.012041 12 1 0 -1.086083 2.062123 -0.016570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.219691 0.000000 3 C 2.538169 3.044242 0.000000 4 C 2.798104 2.258124 2.294310 0.000000 5 O 3.691973 2.860696 3.393319 1.124572 0.000000 6 C 1.510583 2.354170 3.806405 4.295191 5.126467 7 H 2.176866 3.215574 3.965338 4.906497 5.833970 8 H 2.129685 2.497054 4.609054 4.675767 5.339544 9 H 2.126477 2.870343 4.221268 4.741981 5.550820 10 O 3.682438 4.069329 1.153899 2.749780 3.689477 11 C 1.460499 2.393058 1.337876 2.786579 3.888770 12 H 2.191141 3.318608 2.010077 3.849572 4.961389 6 7 8 9 10 6 C 0.000000 7 H 1.091462 0.000000 8 H 1.089143 1.790571 0.000000 9 H 1.094564 1.770214 1.770217 0.000000 10 O 4.955026 5.056910 5.758844 5.334520 0.000000 11 C 2.505856 2.644834 3.382406 2.969696 2.464025 12 H 2.642314 2.376144 3.644168 3.007244 2.919204 11 12 11 C 0.000000 12 H 1.084269 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7767859 1.6699343 1.0496437 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.3208314188 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 322.3165019065 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.521074624 A.U. after 14 cycles Convg = 0.2955D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.81D-01 1.10D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.07D-01 1.13D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 9.04D-03 2.20D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 1.19D-04 2.83D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 1.45D-06 2.25D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 18 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 7.56D-09 1.32D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 4.64D-11 1.08D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 186 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000971333 -0.000041794 -0.000031267 2 8 -0.002253598 -0.000054683 -0.000167966 3 6 -0.002123784 0.005512182 0.000028712 4 6 0.006129770 -0.004047332 -0.000001464 5 8 0.002818804 -0.007445499 0.000025625 6 6 -0.000913257 0.001426912 0.000032251 7 1 -0.000022894 0.000073877 -0.000092916 8 1 -0.000148092 0.000106398 0.000108203 9 1 -0.000050034 0.000262434 -0.000008396 10 8 -0.001250307 0.003298382 0.000015199 11 6 -0.000982285 0.000915779 0.000073730 12 1 -0.000232991 -0.000006656 0.000018289 ------------------------------------------------------------------- Cartesian Forces: Max 0.007445499 RMS 0.002208550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 2.05363 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357521 -0.112471 -0.015382 2 8 0 -0.925616 -1.252265 -0.013777 3 6 0 0.761620 1.292093 0.000718 4 6 0 1.327883 -0.954903 0.002130 5 8 0 1.861264 -1.944772 0.007389 6 6 0 -2.853331 0.099212 0.011866 7 1 0 -3.157698 1.007820 -0.510716 8 1 0 -3.341138 -0.771158 -0.424828 9 1 0 -3.170776 0.183924 1.055960 10 8 0 1.814846 1.762061 0.008836 11 6 0 -0.563469 1.115186 -0.011883 12 1 0 -1.091574 2.062359 -0.016101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.218882 0.000000 3 C 2.542404 3.052988 0.000000 4 C 2.814496 2.273089 2.317250 0.000000 5 O 3.703839 2.871710 3.418561 1.124440 0.000000 6 C 1.510960 2.354406 3.806699 4.312052 5.138608 7 H 2.177395 3.215139 3.962755 4.922980 5.846043 8 H 2.129848 2.497032 4.612018 4.692100 5.350623 9 H 2.126857 2.871884 4.219634 4.758720 5.563477 10 O 3.684883 4.073918 1.153352 2.760267 3.707125 11 C 1.462078 2.394990 1.336905 2.804046 3.904234 12 H 2.191030 3.318776 2.006968 3.867554 4.977641 6 7 8 9 10 6 C 0.000000 7 H 1.091468 0.000000 8 H 1.089128 1.790472 0.000000 9 H 1.094569 1.770156 1.770293 0.000000 10 O 4.955497 5.056185 5.761027 5.333236 0.000000 11 C 2.505242 2.643935 3.382937 2.967421 2.464803 12 H 2.637900 2.371827 3.640936 3.000152 2.921999 11 12 11 C 0.000000 12 H 1.084459 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7528425 1.6652886 1.0443795 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7689953990 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 321.7646621523 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.521697979 A.U. after 13 cycles Convg = 0.3574D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000935356 0.000026510 -0.000031149 2 8 -0.002020530 0.000157781 -0.000177228 3 6 -0.002087228 0.005276479 0.000030599 4 6 0.006121923 -0.004048140 -0.000001293 5 8 0.002769248 -0.007479352 0.000025162 6 6 -0.000941800 0.001393492 0.000033286 7 1 -0.000029620 0.000070154 -0.000102237 8 1 -0.000140492 0.000104208 0.000116379 9 1 -0.000051926 0.000270427 -0.000004879 10 8 -0.001441236 0.003279069 0.000015159 11 6 -0.001023071 0.000944153 0.000076845 12 1 -0.000219912 0.000005217 0.000019356 ------------------------------------------------------------------- Cartesian Forces: Max 0.007479352 RMS 0.002188849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 2.22476 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359447 -0.112381 -0.015446 2 8 0 -0.928832 -1.251820 -0.014082 3 6 0 0.757296 1.302923 0.000783 4 6 0 1.340618 -0.963263 0.002127 5 8 0 1.865888 -1.957379 0.007431 6 6 0 -2.855289 0.102095 0.011938 7 1 0 -3.158534 1.009525 -0.513379 8 1 0 -3.344651 -0.768802 -0.421890 9 1 0 -3.172117 0.190720 1.055913 10 8 0 1.812469 1.767180 0.008860 11 6 0 -0.565660 1.117174 -0.011719 12 1 0 -1.096933 2.062789 -0.015608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.218094 0.000000 3 C 2.546360 3.061040 0.000000 4 C 2.831017 2.287779 2.340057 0.000000 5 O 3.715821 2.882488 3.443631 1.124369 0.000000 6 C 1.511388 2.354782 3.806952 4.329055 5.150822 7 H 2.177918 3.214740 3.960324 4.939636 5.858207 8 H 2.130053 2.497158 4.614831 4.708434 5.361600 9 H 2.127311 2.873698 4.217888 4.775659 5.576302 10 O 3.687057 4.077943 1.152818 2.770922 3.724943 11 C 1.463528 2.396671 1.335991 2.821755 3.919907 12 H 2.190954 3.318869 2.003953 3.885738 4.994055 6 7 8 9 10 6 C 0.000000 7 H 1.091488 0.000000 8 H 1.089102 1.790379 0.000000 9 H 1.094586 1.770114 1.770411 0.000000 10 O 4.955853 5.055457 5.763041 5.331758 0.000000 11 C 2.504664 2.643151 3.383480 2.965092 2.465447 12 H 2.633799 2.367982 3.638023 2.993190 2.924483 11 12 11 C 0.000000 12 H 1.084644 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7294143 1.6606712 1.0391844 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2271188749 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 321.2227818666 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.522314344 A.U. after 13 cycles Convg = 0.4166D-08 -V/T = 2.0028 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930854 0.000160706 -0.000029137 2 8 -0.001789749 0.000302462 -0.000185921 3 6 -0.002101136 0.004964550 0.000032062 4 6 0.006153939 -0.004138260 -0.000000313 5 8 0.002660595 -0.007386966 0.000024034 6 6 -0.000916174 0.001362191 0.000038417 7 1 -0.000030451 0.000057883 -0.000107162 8 1 -0.000141389 0.000092540 0.000123132 9 1 -0.000049219 0.000273909 -0.000011147 10 8 -0.001545887 0.003274451 0.000015308 11 6 -0.001087164 0.001024122 0.000080398 12 1 -0.000222510 0.000012413 0.000020330 ------------------------------------------------------------------- Cartesian Forces: Max 0.007386966 RMS 0.002161279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 2.39589 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361364 -0.112039 -0.015509 2 8 0 -0.931714 -1.251093 -0.014404 3 6 0 0.752923 1.313250 0.000854 4 6 0 1.353491 -0.971751 0.002125 5 8 0 1.870465 -1.970106 0.007472 6 6 0 -2.857217 0.104937 0.012013 7 1 0 -3.159431 1.011019 -0.516253 8 1 0 -3.348117 -0.766629 -0.418700 9 1 0 -3.173405 0.197736 1.055833 10 8 0 1.809854 1.772316 0.008884 11 6 0 -0.568021 1.119353 -0.011544 12 1 0 -1.102332 2.063456 -0.015080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.217392 0.000000 3 C 2.549888 3.068239 0.000000 4 C 2.847780 2.302275 2.362607 0.000000 5 O 3.727956 2.893037 3.468338 1.124279 0.000000 6 C 1.511758 2.355224 3.807001 4.346196 5.163023 7 H 2.178313 3.214300 3.957936 4.956466 5.870370 8 H 2.130314 2.497431 4.617407 4.724858 5.372483 9 H 2.127728 2.875707 4.215852 4.792785 5.589206 10 O 3.688905 4.081390 1.152350 2.781765 3.742913 11 C 1.464833 2.398186 1.335157 2.839914 3.935903 12 H 2.190862 3.318938 2.001258 3.904336 5.010753 6 7 8 9 10 6 C 0.000000 7 H 1.091505 0.000000 8 H 1.089093 1.790293 0.000000 9 H 1.094599 1.770051 1.770529 0.000000 10 O 4.955978 5.054616 5.764871 5.329942 0.000000 11 C 2.504000 2.642323 3.384026 2.962549 2.465983 12 H 2.629858 2.364414 3.635359 2.986153 2.926801 11 12 11 C 0.000000 12 H 1.084818 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7065670 1.6560979 1.0340750 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6966626840 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 320.6923218253 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.522921755 A.U. after 13 cycles Convg = 0.4790D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000902056 0.000258997 -0.000028751 2 8 -0.001595006 0.000467451 -0.000194156 3 6 -0.002073782 0.004626630 0.000034319 4 6 0.006134722 -0.004069737 0.000000102 5 8 0.002590910 -0.007346249 0.000023245 6 6 -0.000914847 0.001315344 0.000040288 7 1 -0.000034108 0.000046709 -0.000113444 8 1 -0.000132564 0.000086968 0.000131898 9 1 -0.000047043 0.000277035 -0.000013518 10 8 -0.001650095 0.003222104 0.000015140 11 6 -0.001159194 0.001095244 0.000083773 12 1 -0.000216938 0.000019502 0.000021105 ------------------------------------------------------------------- Cartesian Forces: Max 0.007346249 RMS 0.002125751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 2.56703 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363289 -0.111457 -0.015572 2 8 0 -0.934326 -1.250082 -0.014748 3 6 0 0.748538 1.323009 0.000931 4 6 0 1.366607 -0.980237 0.002125 5 8 0 1.874986 -1.982941 0.007512 6 6 0 -2.859178 0.107733 0.012094 7 1 0 -3.160474 1.012278 -0.519358 8 1 0 -3.351503 -0.764660 -0.415263 9 1 0 -3.174701 0.204965 1.055726 10 8 0 1.807022 1.777433 0.008908 11 6 0 -0.570550 1.121708 -0.011358 12 1 0 -1.107693 2.064378 -0.014523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216748 0.000000 3 C 2.552994 3.074585 0.000000 4 C 2.864860 2.316764 2.384733 0.000000 5 O 3.740242 2.903414 3.492597 1.124230 0.000000 6 C 1.512116 2.355724 3.806920 4.363604 5.175254 7 H 2.178636 3.213819 3.955708 4.973582 5.882583 8 H 2.130592 2.497757 4.619731 4.741440 5.383227 9 H 2.128149 2.877908 4.213599 4.810224 5.602234 10 O 3.690444 4.084287 1.151935 2.792625 3.760988 11 C 1.465997 2.399527 1.334416 2.858484 3.952196 12 H 2.190796 3.318991 1.998865 3.923279 5.027688 6 7 8 9 10 6 C 0.000000 7 H 1.091523 0.000000 8 H 1.089077 1.790206 0.000000 9 H 1.094612 1.769985 1.770661 0.000000 10 O 4.955940 5.053765 5.766502 5.327856 0.000000 11 C 2.503301 2.641542 3.384556 2.959846 2.466422 12 H 2.626189 2.361288 3.633006 2.979156 2.928900 11 12 11 C 0.000000 12 H 1.084969 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6844246 1.6514935 1.0290416 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.1759130863 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 320.1715682726 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.523517779 A.U. after 13 cycles Convg = 0.4697D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.83D-01 1.16D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.10D-01 1.12D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.00D-02 2.19D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 1.58D-04 3.19D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 1.96D-06 3.26D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 17 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 9.75D-09 1.62D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 5.71D-11 1.04D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 185 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000870875 0.000361169 -0.000027847 2 8 -0.001398716 0.000621309 -0.000201760 3 6 -0.002084070 0.004269505 0.000035852 4 6 0.006130607 -0.003998695 0.000000893 5 8 0.002483128 -0.007203749 0.000022004 6 6 -0.000889162 0.001271196 0.000042783 7 1 -0.000037719 0.000035007 -0.000118695 8 1 -0.000128496 0.000074615 0.000138731 9 1 -0.000044612 0.000278875 -0.000016578 10 8 -0.001742870 0.003130684 0.000014863 11 6 -0.001206529 0.001129971 0.000087680 12 1 -0.000210685 0.000030111 0.000022074 ------------------------------------------------------------------- Cartesian Forces: Max 0.007203749 RMS 0.002079342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 2.73816 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365202 -0.110634 -0.015635 2 8 0 -0.936638 -1.248791 -0.015112 3 6 0 0.744082 1.332181 0.001013 4 6 0 1.380028 -0.988693 0.002126 5 8 0 1.879418 -1.995826 0.007552 6 6 0 -2.861133 0.110485 0.012181 7 1 0 -3.161631 1.013291 -0.522686 8 1 0 -3.354795 -0.762897 -0.411559 9 1 0 -3.175956 0.212403 1.055576 10 8 0 1.803947 1.782494 0.008932 11 6 0 -0.573268 1.124210 -0.011159 12 1 0 -1.113051 2.065524 -0.013927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216170 0.000000 3 C 2.555596 3.080016 0.000000 4 C 2.882289 2.331285 2.406425 0.000000 5 O 3.752606 2.913545 3.516342 1.124161 0.000000 6 C 1.512440 2.356280 3.806605 4.381294 5.187426 7 H 2.178867 3.213291 3.953549 4.990994 5.894752 8 H 2.130888 2.498148 4.621727 4.758221 5.393770 9 H 2.128539 2.880279 4.211022 4.827978 5.615286 10 O 3.691617 4.086572 1.151589 2.803432 3.779074 11 C 1.466976 2.400664 1.333722 2.877482 3.968708 12 H 2.190718 3.319007 1.996737 3.942580 5.044789 6 7 8 9 10 6 C 0.000000 7 H 1.091531 0.000000 8 H 1.089061 1.790113 0.000000 9 H 1.094611 1.769898 1.770785 0.000000 10 O 4.955663 5.052846 5.767880 5.325418 0.000000 11 C 2.502500 2.640754 3.385023 2.956907 2.466758 12 H 2.622718 2.358540 3.630908 2.972116 2.930785 11 12 11 C 0.000000 12 H 1.085101 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6630994 1.6468836 1.0241127 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.6690952727 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 319.6647463439 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.524099649 A.U. after 12 cycles Convg = 0.4260D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000874359 0.000427290 -0.000027524 2 8 -0.001171368 0.000779483 -0.000208764 3 6 -0.001981140 0.004004107 0.000037277 4 6 0.005996117 -0.003846951 0.000001363 5 8 0.002423778 -0.007124248 0.000021088 6 6 -0.000909152 0.001197434 0.000042035 7 1 -0.000046176 0.000028351 -0.000127467 8 1 -0.000117806 0.000067373 0.000145723 9 1 -0.000046744 0.000281236 -0.000011281 10 8 -0.001854136 0.002996310 0.000014624 11 6 -0.001219065 0.001147576 0.000090240 12 1 -0.000199949 0.000042040 0.000022687 ------------------------------------------------------------------- Cartesian Forces: Max 0.007124248 RMS 0.002027482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17113 NET REACTION COORDINATE UP TO THIS POINT = 2.90929 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367153 -0.109628 -0.015695 2 8 0 -0.938611 -1.247210 -0.015499 3 6 0 0.739631 1.341039 0.001099 4 6 0 1.393484 -0.997196 0.002130 5 8 0 1.883808 -2.008799 0.007589 6 6 0 -2.863188 0.113134 0.012278 7 1 0 -3.163019 1.013998 -0.526281 8 1 0 -3.358012 -0.761428 -0.407596 9 1 0 -3.177298 0.220032 1.055411 10 8 0 1.800734 1.787505 0.008957 11 6 0 -0.576067 1.126823 -0.010951 12 1 0 -1.118280 2.066894 -0.013306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215624 0.000000 3 C 2.557979 3.084770 0.000000 4 C 2.899864 2.345525 2.427935 0.000000 5 O 3.765121 2.923457 3.539858 1.124183 0.000000 6 C 1.512787 2.356969 3.806334 4.399112 5.199672 7 H 2.179075 3.212779 3.951679 5.008577 5.907011 8 H 2.131184 2.498644 4.623643 4.774952 5.404164 9 H 2.128983 2.882944 4.208392 4.845935 5.628535 10 O 3.692592 4.088289 1.151231 2.814331 3.797212 11 C 1.467873 2.401561 1.333078 2.896681 3.985405 12 H 2.190706 3.318972 1.994720 3.962051 5.062039 6 7 8 9 10 6 C 0.000000 7 H 1.091559 0.000000 8 H 1.089037 1.790041 0.000000 9 H 1.094632 1.769841 1.770963 0.000000 10 O 4.955371 5.052093 5.769162 5.322860 0.000000 11 C 2.501805 2.640192 3.385562 2.953946 2.466999 12 H 2.619645 2.356415 3.629224 2.965233 2.932439 11 12 11 C 0.000000 12 H 1.085234 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6424148 1.6422126 1.0192430 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.1705337929 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 319.1661806277 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.524666062 A.U. after 12 cycles Convg = 0.3787D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000860353 0.000533475 -0.000024925 2 8 -0.000933326 0.000897373 -0.000215793 3 6 -0.001983404 0.003714129 0.000037885 4 6 0.005923653 -0.003903471 0.000002674 5 8 0.002263691 -0.006848021 0.000019075 6 6 -0.000881721 0.001132071 0.000047209 7 1 -0.000048545 0.000010698 -0.000129727 8 1 -0.000116333 0.000054174 0.000152322 9 1 -0.000044077 0.000279271 -0.000020698 10 8 -0.001868543 0.002886813 0.000014633 11 6 -0.001254706 0.001196534 0.000094054 12 1 -0.000196336 0.000046954 0.000023292 ------------------------------------------------------------------- Cartesian Forces: Max 0.006848021 RMS 0.001971374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 3.08043 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369086 -0.108398 -0.015754 2 8 0 -0.940185 -1.245335 -0.015910 3 6 0 0.735100 1.349528 0.001190 4 6 0 1.406975 -1.005831 0.002134 5 8 0 1.888114 -2.021809 0.007626 6 6 0 -2.865219 0.115683 0.012378 7 1 0 -3.164519 1.014379 -0.530132 8 1 0 -3.361156 -0.760232 -0.403317 9 1 0 -3.178598 0.227872 1.055190 10 8 0 1.797361 1.792419 0.008982 11 6 0 -0.579043 1.129633 -0.010725 12 1 0 -1.123562 2.068508 -0.012644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215147 0.000000 3 C 2.559967 3.088718 0.000000 4 C 2.917571 2.359417 2.449312 0.000000 5 O 3.777704 2.933043 3.563060 1.124161 0.000000 6 C 1.513082 2.357738 3.805889 4.416961 5.211821 7 H 2.179172 3.212226 3.949893 5.026243 5.919183 8 H 2.131534 2.499302 4.625368 4.791637 5.414360 9 H 2.129397 2.885842 4.205479 4.863993 5.641811 10 O 3.693251 4.089343 1.150919 2.825359 3.815308 11 C 1.468643 2.402274 1.332467 2.916271 4.002348 12 H 2.190709 3.318914 1.992925 3.981884 5.079498 6 7 8 9 10 6 C 0.000000 7 H 1.091582 0.000000 8 H 1.089029 1.789970 0.000000 9 H 1.094646 1.769756 1.771136 0.000000 10 O 4.954908 5.051361 5.770297 5.320012 0.000000 11 C 2.501045 2.639650 3.386129 2.950768 2.467179 12 H 2.616776 2.354673 3.627840 2.958273 2.934023 11 12 11 C 0.000000 12 H 1.085353 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6224296 1.6375610 1.0144736 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.6856887520 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 318.6813311645 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.525217905 A.U. after 12 cycles Convg = 0.3339D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000818374 0.000597556 -0.000023605 2 8 -0.000736855 0.001025842 -0.000222909 3 6 -0.001937157 0.003462443 0.000038901 4 6 0.005803348 -0.003820160 0.000003065 5 8 0.002157490 -0.006689837 0.000017631 6 6 -0.000874304 0.001049007 0.000048758 7 1 -0.000051951 -0.000004181 -0.000134197 8 1 -0.000104828 0.000046767 0.000160487 9 1 -0.000041266 0.000277543 -0.000024711 10 8 -0.001902063 0.002757925 0.000014175 11 6 -0.001303044 0.001243552 0.000098527 12 1 -0.000190993 0.000053542 0.000023878 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689837 RMS 0.001919352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 3.25156 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370999 -0.106968 -0.015810 2 8 0 -0.941441 -1.243191 -0.016345 3 6 0 0.730534 1.357649 0.001286 4 6 0 1.420570 -1.014488 0.002140 5 8 0 1.892323 -2.034849 0.007660 6 6 0 -2.867272 0.118104 0.012485 7 1 0 -3.166196 1.014399 -0.534236 8 1 0 -3.364159 -0.759354 -0.398759 9 1 0 -3.179899 0.235859 1.054921 10 8 0 1.793857 1.797234 0.009006 11 6 0 -0.582180 1.132623 -0.010483 12 1 0 -1.128857 2.070363 -0.011948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214712 0.000000 3 C 2.561608 3.091954 0.000000 4 C 2.935434 2.373129 2.470462 0.000000 5 O 3.790324 2.942366 3.585923 1.124153 0.000000 6 C 1.513370 2.358555 3.805366 4.434914 5.223886 7 H 2.179211 3.211614 3.948305 5.044056 5.931289 8 H 2.131887 2.499981 4.626905 4.808269 5.424267 9 H 2.129815 2.888926 4.202386 4.882215 5.655113 10 O 3.693632 4.089827 1.150630 2.836400 3.833348 11 C 1.469302 2.402830 1.331913 2.936196 4.019499 12 H 2.190757 3.318853 1.991349 4.002009 5.097125 6 7 8 9 10 6 C 0.000000 7 H 1.091606 0.000000 8 H 1.089014 1.789901 0.000000 9 H 1.094657 1.769670 1.771324 0.000000 10 O 4.954353 5.050749 5.771269 5.316961 0.000000 11 C 2.500284 2.639211 3.386701 2.947442 2.467314 12 H 2.614192 2.353422 3.626775 2.951337 2.935523 11 12 11 C 0.000000 12 H 1.085456 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6031710 1.6328731 1.0097889 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.2119765857 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 318.2076143982 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.525754699 A.U. after 12 cycles Convg = 0.3674D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.84D-01 1.22D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.11D-01 9.29D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.05D-02 2.05D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 1.81D-04 2.88D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 2.28D-06 3.52D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.12D-08 1.66D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 6.42D-11 1.29D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 183 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797104 0.000660303 -0.000021799 2 8 -0.000586277 0.001137742 -0.000229894 3 6 -0.001898463 0.003196739 0.000040111 4 6 0.005700501 -0.003715687 0.000004212 5 8 0.002039548 -0.006496431 0.000015937 6 6 -0.000836924 0.000970785 0.000050126 7 1 -0.000054961 -0.000019102 -0.000137648 8 1 -0.000100027 0.000033010 0.000166607 9 1 -0.000039111 0.000275097 -0.000028594 10 8 -0.001923988 0.002620337 0.000013244 11 6 -0.001316939 0.001276261 0.000102956 12 1 -0.000186254 0.000060948 0.000024743 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496431 RMS 0.001863531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 3.42270 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372932 -0.105330 -0.015865 2 8 0 -0.942484 -1.240795 -0.016808 3 6 0 0.725955 1.365328 0.001387 4 6 0 1.434383 -1.023114 0.002150 5 8 0 1.896412 -2.047871 0.007692 6 6 0 -2.869325 0.120404 0.012597 7 1 0 -3.168037 1.014043 -0.538590 8 1 0 -3.367035 -0.758781 -0.393881 9 1 0 -3.181181 0.244017 1.054579 10 8 0 1.790221 1.801941 0.009029 11 6 0 -0.585443 1.135762 -0.010222 12 1 0 -1.134124 2.072436 -0.011207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214318 0.000000 3 C 2.562901 3.094495 0.000000 4 C 2.953586 2.386890 2.491290 0.000000 5 O 3.802976 2.951491 3.608315 1.124112 0.000000 6 C 1.513591 2.359331 3.804734 4.453049 5.235808 7 H 2.179137 3.210862 3.946916 5.062082 5.943263 8 H 2.132214 2.500594 4.628243 4.824969 5.433865 9 H 2.130177 2.892110 4.199078 4.900679 5.668392 10 O 3.693757 4.089815 1.150370 2.847385 3.851276 11 C 1.469857 2.403236 1.331390 2.956449 4.036761 12 H 2.190826 3.318774 1.989988 4.022417 5.114825 6 7 8 9 10 6 C 0.000000 7 H 1.091616 0.000000 8 H 1.088993 1.789816 0.000000 9 H 1.094651 1.769548 1.771491 0.000000 10 O 4.953680 5.050247 5.772081 5.313674 0.000000 11 C 2.499518 2.638898 3.387291 2.943954 2.467376 12 H 2.611881 2.352686 3.626034 2.944395 2.936898 11 12 11 C 0.000000 12 H 1.085547 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5847301 1.6281174 1.0051923 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.7510531219 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 317.7466861447 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.526275971 A.U. after 12 cycles Convg = 0.4218D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000776374 0.000694507 -0.000020660 2 8 -0.000451906 0.001239169 -0.000236458 3 6 -0.001825687 0.003012719 0.000041074 4 6 0.005538194 -0.003515895 0.000005434 5 8 0.001975216 -0.006393188 0.000014718 6 6 -0.000855475 0.000882152 0.000048447 7 1 -0.000064847 -0.000024528 -0.000146651 8 1 -0.000087968 0.000022377 0.000171194 9 1 -0.000041878 0.000274182 -0.000020460 10 8 -0.001925199 0.002461956 0.000012584 11 6 -0.001307000 0.001277104 0.000105616 12 1 -0.000177077 0.000069444 0.000025162 ------------------------------------------------------------------- Cartesian Forces: Max 0.006393188 RMS 0.001809763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 3.59384 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374886 -0.103542 -0.015915 2 8 0 -0.943299 -1.238164 -0.017297 3 6 0 0.721373 1.372818 0.001492 4 6 0 1.448255 -1.031707 0.002165 5 8 0 1.900423 -2.060915 0.007721 6 6 0 -2.871480 0.122559 0.012720 7 1 0 -3.170172 1.013303 -0.543225 8 1 0 -3.369768 -0.758583 -0.388726 9 1 0 -3.182559 0.252313 1.054213 10 8 0 1.786553 1.806503 0.009053 11 6 0 -0.588771 1.139014 -0.009949 12 1 0 -1.139320 2.074701 -0.010438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213935 0.000000 3 C 2.564029 3.096564 0.000000 4 C 2.971859 2.400527 2.511991 0.000000 5 O 3.815694 2.960456 3.630526 1.124169 0.000000 6 C 1.513847 2.360159 3.804190 4.471303 5.247727 7 H 2.179094 3.210088 3.945895 5.080294 5.955274 8 H 2.132515 2.501142 4.629533 4.841564 5.443175 9 H 2.130607 2.895504 4.195764 4.919344 5.681802 10 O 3.693724 4.089350 1.150108 2.858309 3.869094 11 C 1.470360 2.403481 1.330891 2.976853 4.054127 12 H 2.190950 3.318666 1.988709 4.042954 5.132611 6 7 8 9 10 6 C 0.000000 7 H 1.091658 0.000000 8 H 1.088973 1.789774 0.000000 9 H 1.094676 1.769482 1.771732 0.000000 10 O 4.953075 5.050079 5.772828 5.310361 0.000000 11 C 2.498891 2.638905 3.387963 2.940479 2.467401 12 H 2.609937 2.352613 3.625672 2.937585 2.938205 11 12 11 C 0.000000 12 H 1.085640 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5669727 1.6232397 1.0006455 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.2962906439 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 317.2919187361 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.526781914 A.U. after 12 cycles Convg = 0.5281D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000760337 0.000759151 -0.000017996 2 8 -0.000313108 0.001299484 -0.000242272 3 6 -0.001795526 0.002783040 0.000041593 4 6 0.005463614 -0.003528164 0.000008025 5 8 0.001814599 -0.006072305 0.000012331 6 6 -0.000830263 0.000812183 0.000053384 7 1 -0.000065762 -0.000045791 -0.000144617 8 1 -0.000085083 0.000012614 0.000177922 9 1 -0.000039026 0.000268829 -0.000034411 10 8 -0.001879307 0.002318319 0.000011879 11 6 -0.001335820 0.001320954 0.000108512 12 1 -0.000173982 0.000071686 0.000025649 ------------------------------------------------------------------- Cartesian Forces: Max 0.006072305 RMS 0.001751292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 3.76498 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376835 -0.101564 -0.015962 2 8 0 -0.943840 -1.235292 -0.017813 3 6 0 0.716745 1.379976 0.001604 4 6 0 1.462234 -1.040325 0.002186 5 8 0 1.904328 -2.073915 0.007747 6 6 0 -2.873622 0.124586 0.012846 7 1 0 -3.172452 1.012163 -0.548128 8 1 0 -3.372413 -0.758695 -0.383218 9 1 0 -3.183918 0.260809 1.053760 10 8 0 1.782808 1.810881 0.009075 11 6 0 -0.592275 1.142477 -0.009659 12 1 0 -1.144583 2.077217 -0.009623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213601 0.000000 3 C 2.564829 3.097991 0.000000 4 C 2.990303 2.414043 2.532511 0.000000 5 O 3.828415 2.969176 3.652363 1.124183 0.000000 6 C 1.514049 2.360988 3.803533 4.489630 5.259490 7 H 2.178952 3.209206 3.945040 5.098614 5.967124 8 H 2.132845 2.501725 4.630682 4.858154 5.452215 9 H 2.131003 2.899058 4.192224 4.938166 5.695203 10 O 3.693429 4.088338 1.149880 2.869180 3.886697 11 C 1.470787 2.403633 1.330438 2.997628 4.071672 12 H 2.191134 3.318596 1.987665 4.063828 5.150540 6 7 8 9 10 6 C 0.000000 7 H 1.091689 0.000000 8 H 1.088965 1.789726 0.000000 9 H 1.094688 1.769382 1.771956 0.000000 10 O 4.952367 5.050052 5.773466 5.306831 0.000000 11 C 2.498230 2.638986 3.388683 2.936804 2.467414 12 H 2.608226 2.352993 3.625630 2.930701 2.939541 11 12 11 C 0.000000 12 H 1.085717 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5500056 1.6182961 0.9961871 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.8531608121 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 316.8487837998 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.527271180 A.U. after 12 cycles Convg = 0.6054D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733996 0.000798122 -0.000016697 2 8 -0.000151861 0.001373082 -0.000247275 3 6 -0.001719614 0.002549321 0.000042205 4 6 0.005288655 -0.003396692 0.000009834 5 8 0.001702487 -0.005849662 0.000010498 6 6 -0.000826560 0.000731969 0.000054302 7 1 -0.000068889 -0.000060211 -0.000146547 8 1 -0.000073126 0.000008240 0.000184828 9 1 -0.000036986 0.000265307 -0.000039468 10 8 -0.001856035 0.002157141 0.000010775 11 6 -0.001354906 0.001347549 0.000111557 12 1 -0.000169169 0.000075835 0.000025988 ------------------------------------------------------------------- Cartesian Forces: Max 0.005849662 RMS 0.001686467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 3.93612 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378784 -0.099395 -0.016005 2 8 0 -0.944030 -1.232139 -0.018362 3 6 0 0.712113 1.386751 0.001721 4 6 0 1.476264 -1.048948 0.002213 5 8 0 1.908118 -2.086903 0.007770 6 6 0 -2.875815 0.126472 0.012982 7 1 0 -3.174948 1.010577 -0.553358 8 1 0 -3.374933 -0.759163 -0.377333 9 1 0 -3.185315 0.269544 1.053227 10 8 0 1.778973 1.815110 0.009096 11 6 0 -0.595940 1.146135 -0.009347 12 1 0 -1.149856 2.079995 -0.008763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213312 0.000000 3 C 2.565306 3.098677 0.000000 4 C 3.008867 2.427304 2.552755 0.000000 5 O 3.841156 2.977592 3.673790 1.124224 0.000000 6 C 1.514251 2.361905 3.802848 4.508028 5.271154 7 H 2.178759 3.208269 3.944472 5.117037 5.978863 8 H 2.133181 2.502370 4.631692 4.874642 5.460936 9 H 2.131415 2.902880 4.188527 4.957153 5.708667 10 O 3.692884 4.086714 1.149668 2.880019 3.904149 11 C 1.471134 2.403630 1.330046 3.018701 4.089393 12 H 2.191393 3.318537 1.986863 4.084961 5.168608 6 7 8 9 10 6 C 0.000000 7 H 1.091725 0.000000 8 H 1.088951 1.789681 0.000000 9 H 1.094701 1.769281 1.772201 0.000000 10 O 4.951622 5.050244 5.773990 5.303126 0.000000 11 C 2.497607 2.639243 3.389451 2.932974 2.467404 12 H 2.606849 2.353984 3.625967 2.923808 2.940837 11 12 11 C 0.000000 12 H 1.085780 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5338254 1.6132776 0.9918152 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4206773814 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 316.4162951618 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.527741291 A.U. after 12 cycles Convg = 0.5176D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.84D-01 1.25D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.13D-01 1.10D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.08D-02 1.93D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.00D-04 3.36D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 2.50D-06 4.88D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.23D-08 2.25D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 7.03D-11 1.27D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 183 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000699425 0.000825771 -0.000014760 2 8 0.000011977 0.001453023 -0.000251576 3 6 -0.001667808 0.002313768 0.000042685 4 6 0.005088639 -0.003287867 0.000011700 5 8 0.001569467 -0.005565297 0.000008384 6 6 -0.000788304 0.000656600 0.000055326 7 1 -0.000069578 -0.000076055 -0.000146771 8 1 -0.000067400 -0.000001883 0.000189945 9 1 -0.000034952 0.000260275 -0.000045584 10 8 -0.001819193 0.001979922 0.000009268 11 6 -0.001362622 0.001361039 0.000114952 12 1 -0.000160800 0.000080702 0.000026430 ------------------------------------------------------------------- Cartesian Forces: Max 0.005565297 RMS 0.001614240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 4.10725 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380716 -0.097029 -0.016045 2 8 0 -0.943823 -1.228677 -0.018945 3 6 0 0.707437 1.393153 0.001844 4 6 0 1.490317 -1.057616 0.002247 5 8 0 1.911765 -2.099838 0.007790 6 6 0 -2.878003 0.128208 0.013126 7 1 0 -3.177593 1.008507 -0.558895 8 1 0 -3.377311 -0.759965 -0.371045 9 1 0 -3.186706 0.278507 1.052571 10 8 0 1.775045 1.819137 0.009113 11 6 0 -0.599796 1.150006 -0.009012 12 1 0 -1.155157 2.083055 -0.007853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213058 0.000000 3 C 2.565414 3.098562 0.000000 4 C 3.027522 2.440235 2.572775 0.000000 5 O 3.853860 2.985635 3.694784 1.124222 0.000000 6 C 1.514415 2.362884 3.802051 4.526425 5.282622 7 H 2.178455 3.207221 3.944089 5.135477 5.990368 8 H 2.133519 2.503104 4.632508 4.890986 5.469287 9 H 2.131799 2.906935 4.184592 4.976238 5.722106 10 O 3.692039 4.084385 1.149479 2.890818 3.921359 11 C 1.471388 2.403452 1.329698 3.040114 4.107274 12 H 2.191738 3.318487 1.986282 4.106392 5.186796 6 7 8 9 10 6 C 0.000000 7 H 1.091736 0.000000 8 H 1.088920 1.789600 0.000000 9 H 1.094684 1.769126 1.772410 0.000000 10 O 4.950769 5.050582 5.774345 5.299181 0.000000 11 C 2.496956 2.639589 3.390228 2.928920 2.467374 12 H 2.605776 2.355536 3.626657 2.916862 2.942112 11 12 11 C 0.000000 12 H 1.085822 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5184938 1.6082246 0.9875557 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0033236269 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 315.9989361304 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.528191508 A.U. after 12 cycles Convg = 0.5076D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000658224 0.000835900 -0.000011878 2 8 0.000158563 0.001528590 -0.000255794 3 6 -0.001610690 0.002173619 0.000042885 4 6 0.004829073 -0.003068954 0.000012939 5 8 0.001493333 -0.005402538 0.000006960 6 6 -0.000786329 0.000556169 0.000052876 7 1 -0.000077749 -0.000077205 -0.000156823 8 1 -0.000057586 -0.000015847 0.000190476 9 1 -0.000037439 0.000257619 -0.000033271 10 8 -0.001774669 0.001781696 0.000007907 11 6 -0.001325081 0.001342550 0.000117199 12 1 -0.000153201 0.000088402 0.000026524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005402538 RMS 0.001545961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 4.27839 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382636 -0.094520 -0.016075 2 8 0 -0.943302 -1.224952 -0.019562 3 6 0 0.702713 1.399471 0.001972 4 6 0 1.504315 -1.066266 0.002286 5 8 0 1.915316 -2.112756 0.007806 6 6 0 -2.880277 0.129741 0.013281 7 1 0 -3.180539 1.005934 -0.564777 8 1 0 -3.379507 -0.761239 -0.364407 9 1 0 -3.188180 0.287630 1.051870 10 8 0 1.771121 1.822925 0.009129 11 6 0 -0.603735 1.154021 -0.008658 12 1 0 -1.160462 2.086311 -0.006907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.212807 0.000000 3 C 2.565349 3.097971 0.000000 4 C 3.046164 2.452853 2.592764 0.000000 5 O 3.866566 2.993434 3.715667 1.124319 0.000000 6 C 1.514623 2.363925 3.801337 4.544799 5.294010 7 H 2.178194 3.206141 3.944075 5.153972 6.001818 8 H 2.133856 2.503805 4.633295 4.907058 5.477252 9 H 2.132260 2.911244 4.180613 4.995414 5.735642 10 O 3.690991 4.081479 1.149286 2.901492 3.938322 11 C 1.471597 2.403110 1.329347 3.061645 4.125254 12 H 2.192138 3.318400 1.985762 4.127937 5.205074 6 7 8 9 10 6 C 0.000000 7 H 1.091798 0.000000 8 H 1.088909 1.789591 0.000000 9 H 1.094715 1.769059 1.772730 0.000000 10 O 4.949989 5.051314 5.774634 5.295196 0.000000 11 C 2.496453 2.640288 3.391119 2.924844 2.467324 12 H 2.605060 2.357784 3.627741 2.909966 2.943435 11 12 11 C 0.000000 12 H 1.085870 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038693 1.6030737 0.9833653 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.5937674860 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 315.5893746844 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.528624315 A.U. after 12 cycles Convg = 0.5336D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620546 0.000862914 -0.000009084 2 8 0.000266803 0.001571751 -0.000259747 3 6 -0.001616011 0.002068972 0.000043140 4 6 0.004717581 -0.003133811 0.000015685 5 8 0.001333521 -0.005024110 0.000004467 6 6 -0.000745930 0.000478650 0.000056908 7 1 -0.000074633 -0.000103744 -0.000148668 8 1 -0.000050392 -0.000018690 0.000197944 9 1 -0.000033296 0.000248409 -0.000053683 10 8 -0.001696314 0.001595016 0.000006331 11 6 -0.001329868 0.001365493 0.000119977 12 1 -0.000150915 0.000089150 0.000026731 ------------------------------------------------------------------- Cartesian Forces: Max 0.005024110 RMS 0.001488520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 4.44953 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384496 -0.091874 -0.016100 2 8 0 -0.942526 -1.221019 -0.020207 3 6 0 0.697847 1.405773 0.002107 4 6 0 1.518291 -1.074974 0.002333 5 8 0 1.918769 -2.125552 0.007818 6 6 0 -2.882477 0.131080 0.013438 7 1 0 -3.183589 1.002862 -0.570893 8 1 0 -3.381501 -0.762863 -0.357430 9 1 0 -3.189613 0.296843 1.051037 10 8 0 1.767203 1.826368 0.009141 11 6 0 -0.607846 1.158265 -0.008284 12 1 0 -1.165978 2.089755 -0.005917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.212568 0.000000 3 C 2.565040 3.096992 0.000000 4 C 3.064799 2.465249 2.612897 0.000000 5 O 3.879173 3.000996 3.736434 1.124335 0.000000 6 C 1.514770 2.364892 3.800486 4.563052 5.305128 7 H 2.177838 3.204882 3.944137 5.172394 6.012981 8 H 2.134189 2.504442 4.633933 4.922886 5.484815 9 H 2.132681 2.915625 4.176401 5.014580 5.749076 10 O 3.689648 4.077997 1.149118 2.912007 3.954826 11 C 1.471765 2.402736 1.328986 3.083492 4.143368 12 H 2.192569 3.318337 1.985381 4.149804 5.223473 6 7 8 9 10 6 C 0.000000 7 H 1.091841 0.000000 8 H 1.088900 1.789559 0.000000 9 H 1.094724 1.768942 1.773013 0.000000 10 O 4.949095 5.052222 5.774743 5.291032 0.000000 11 C 2.495902 2.641048 3.392020 2.920570 2.467291 12 H 2.604449 2.360358 3.628986 2.902893 2.945021 11 12 11 C 0.000000 12 H 1.085906 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4900132 1.5978781 0.9792737 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.1978229314 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 315.1934247835 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.529044108 A.U. after 12 cycles Convg = 0.4676D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000590235 0.000879202 -0.000007363 2 8 0.000339206 0.001607387 -0.000263587 3 6 -0.001569073 0.002013620 0.000043191 4 6 0.004582972 -0.003051405 0.000017933 5 8 0.001259020 -0.004853137 0.000003056 6 6 -0.000731941 0.000397710 0.000056680 7 1 -0.000075567 -0.000118119 -0.000147868 8 1 -0.000037781 -0.000020647 0.000202971 9 1 -0.000031108 0.000242391 -0.000059380 10 8 -0.001650365 0.001411423 0.000004455 11 6 -0.001343086 0.001400422 0.000122915 12 1 -0.000152041 0.000091153 0.000026997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004853137 RMS 0.001445629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 4.62066 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386328 -0.089100 -0.016119 2 8 0 -0.941589 -1.216910 -0.020877 3 6 0 0.692924 1.412074 0.002243 4 6 0 1.532261 -1.083689 0.002390 5 8 0 1.922135 -2.138258 0.007828 6 6 0 -2.884677 0.132219 0.013602 7 1 0 -3.186831 0.999320 -0.577202 8 1 0 -3.383262 -0.764845 -0.350200 9 1 0 -3.191076 0.306061 1.050102 10 8 0 1.763342 1.829504 0.009149 11 6 0 -0.612078 1.162724 -0.007891 12 1 0 -1.171658 2.093376 -0.004892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.212341 0.000000 3 C 2.564595 3.095759 0.000000 4 C 3.083457 2.477543 2.633119 0.000000 5 O 3.891728 3.008424 3.757106 1.124343 0.000000 6 C 1.514898 2.365783 3.799656 4.581254 5.316064 7 H 2.177449 3.203481 3.944442 5.190826 6.023968 8 H 2.134476 2.504912 4.634488 4.938455 5.491965 9 H 2.133095 2.920039 4.172137 5.033787 5.762461 10 O 3.688103 4.074088 1.148952 2.922351 3.970939 11 C 1.471935 2.402374 1.328649 3.105586 4.161606 12 H 2.193037 3.318310 1.985168 4.171927 5.241989 6 7 8 9 10 6 C 0.000000 7 H 1.091884 0.000000 8 H 1.088882 1.789524 0.000000 9 H 1.094729 1.768825 1.773307 0.000000 10 O 4.948219 5.053437 5.774713 5.286844 0.000000 11 C 2.495417 2.642001 3.392957 2.916239 2.467288 12 H 2.604018 2.363349 3.630407 2.895782 2.946871 11 12 11 C 0.000000 12 H 1.085934 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4768349 1.5925729 0.9752438 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.8096740981 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 314.8052706297 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.529452058 A.U. after 11 cycles Convg = 0.9950D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.85D-01 1.28D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.14D-01 1.14D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.11D-02 2.02D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.18D-04 3.51D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 2.65D-06 5.67D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 17 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.34D-08 2.31D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 7.69D-11 1.39D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 184 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561081 0.000896695 -0.000006080 2 8 0.000384035 0.001637433 -0.000266970 3 6 -0.001533560 0.001865789 0.000042716 4 6 0.004459586 -0.002891559 0.000021100 5 8 0.001191688 -0.004701392 0.000001669 6 6 -0.000695992 0.000338809 0.000056010 7 1 -0.000075812 -0.000130808 -0.000145903 8 1 -0.000032755 -0.000028372 0.000205804 9 1 -0.000030339 0.000236332 -0.000064079 10 8 -0.001604859 0.001259900 0.000002048 11 6 -0.001348790 0.001424749 0.000126253 12 1 -0.000152121 0.000092423 0.000027433 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701392 RMS 0.001398793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 4.79180 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388160 -0.086162 -0.016133 2 8 0 -0.940521 -1.212591 -0.021583 3 6 0 0.688000 1.417984 0.002383 4 6 0 1.546474 -1.092259 0.002463 5 8 0 1.925334 -2.150836 0.007832 6 6 0 -2.886867 0.133226 0.013774 7 1 0 -3.190227 0.995291 -0.583762 8 1 0 -3.384837 -0.767109 -0.342588 9 1 0 -3.192566 0.315466 1.049006 10 8 0 1.759430 1.832389 0.009151 11 6 0 -0.616439 1.167333 -0.007473 12 1 0 -1.177360 2.097192 -0.003811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.212128 0.000000 3 C 2.563832 3.093958 0.000000 4 C 3.102363 2.490020 2.652979 0.000000 5 O 3.904189 3.015674 3.777234 1.124343 0.000000 6 C 1.514974 2.366588 3.798737 4.599614 5.326748 7 H 2.176967 3.201869 3.944981 5.209401 6.034654 8 H 2.134709 2.505231 4.634829 4.954050 5.498674 9 H 2.133472 2.924521 4.167704 5.053260 5.775775 10 O 3.686299 4.069715 1.148800 2.932399 3.986678 11 C 1.472032 2.401929 1.328339 3.127946 4.179842 12 H 2.193541 3.318294 1.985178 4.194271 5.260474 6 7 8 9 10 6 C 0.000000 7 H 1.091894 0.000000 8 H 1.088839 1.789439 0.000000 9 H 1.094700 1.768644 1.773547 0.000000 10 O 4.947247 5.054837 5.774478 5.282482 0.000000 11 C 2.494929 2.643121 3.393876 2.911744 2.467252 12 H 2.603822 2.366888 3.632072 2.888603 2.948733 11 12 11 C 0.000000 12 H 1.085949 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4645633 1.5871528 0.9713098 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.4341708961 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 314.4297621939 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.529845566 A.U. after 11 cycles Convg = 0.9726D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560955 0.000899043 -0.000003550 2 8 0.000439234 0.001650307 -0.000270299 3 6 -0.001451561 0.001718286 0.000042356 4 6 0.004295691 -0.002654065 0.000024498 5 8 0.001147838 -0.004563445 0.000000407 6 6 -0.000703612 0.000271801 0.000053915 7 1 -0.000085869 -0.000123443 -0.000157119 8 1 -0.000026781 -0.000042873 0.000202026 9 1 -0.000035080 0.000234560 -0.000047249 10 8 -0.001553270 0.001110099 -0.000000403 11 6 -0.001321515 0.001403884 0.000127899 12 1 -0.000144120 0.000095845 0.000027519 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563445 RMS 0.001343134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 4.96294 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390061 -0.083092 -0.016139 2 8 0 -0.939278 -1.208057 -0.022326 3 6 0 0.683102 1.423651 0.002526 4 6 0 1.560791 -1.100691 0.002551 5 8 0 1.928484 -2.163312 0.007832 6 6 0 -2.889201 0.134058 0.013956 7 1 0 -3.193984 0.990793 -0.590630 8 1 0 -3.386273 -0.769794 -0.334660 9 1 0 -3.194220 0.325008 1.047854 10 8 0 1.755535 1.835041 0.009146 11 6 0 -0.620876 1.172054 -0.007033 12 1 0 -1.182980 2.101213 -0.002691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211936 0.000000 3 C 2.562934 3.091701 0.000000 4 C 3.121440 2.502497 2.672572 0.000000 5 O 3.916712 3.022827 3.797013 1.124451 0.000000 6 C 1.515084 2.367443 3.797964 4.618134 5.337419 7 H 2.176558 3.200252 3.946010 5.228198 6.045347 8 H 2.134918 2.505477 4.635160 4.969572 5.505074 9 H 2.133920 2.929221 4.163334 5.073007 5.789256 10 O 3.684379 4.064904 1.148650 2.942191 4.002092 11 C 1.472114 2.401362 1.328063 3.150418 4.198110 12 H 2.194141 3.318289 1.985290 4.216692 5.278967 6 7 8 9 10 6 C 0.000000 7 H 1.091977 0.000000 8 H 1.088835 1.789459 0.000000 9 H 1.094735 1.768587 1.773929 0.000000 10 O 4.946406 5.056700 5.774215 5.278180 0.000000 11 C 2.494629 2.644679 3.394928 2.907296 2.467213 12 H 2.604068 2.371253 3.634197 2.881603 2.950568 11 12 11 C 0.000000 12 H 1.085963 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4530744 1.5815297 0.9674217 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0624757959 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 314.0580620042 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.530224251 A.U. after 12 cycles Convg = 0.5324D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553383 0.000905605 -0.000002134 2 8 0.000492281 0.001663893 -0.000272382 3 6 -0.001417749 0.001624713 0.000041821 4 6 0.004218685 -0.002748081 0.000029068 5 8 0.001020911 -0.004171836 -0.000002073 6 6 -0.000685959 0.000228744 0.000056554 7 1 -0.000079650 -0.000151011 -0.000141209 8 1 -0.000020450 -0.000033882 0.000209321 9 1 -0.000032152 0.000223787 -0.000073317 10 8 -0.001480986 0.000955770 -0.000003147 11 6 -0.001322273 0.001406327 0.000129912 12 1 -0.000139274 0.000095971 0.000027587 ------------------------------------------------------------------- Cartesian Forces: Max 0.004218685 RMS 0.001293313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 5.13408 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391952 -0.079906 -0.016139 2 8 0 -0.937823 -1.203333 -0.023097 3 6 0 0.678127 1.429262 0.002672 4 6 0 1.575045 -1.109200 0.002655 5 8 0 1.931592 -2.175629 0.007829 6 6 0 -2.891500 0.134740 0.014142 7 1 0 -3.197820 0.985857 -0.597649 8 1 0 -3.387584 -0.772696 -0.326442 9 1 0 -3.195905 0.334621 1.046536 10 8 0 1.751676 1.837353 0.009134 11 6 0 -0.625472 1.176991 -0.006572 12 1 0 -1.188749 2.105438 -0.001525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211763 0.000000 3 C 2.561868 3.089096 0.000000 4 C 3.140521 2.514763 2.692258 0.000000 5 O 3.929196 3.029828 3.816601 1.124466 0.000000 6 C 1.515135 2.368265 3.797124 4.636544 5.347903 7 H 2.176043 3.198476 3.947145 5.246892 6.055780 8 H 2.135133 2.505753 4.635401 4.984900 5.511225 9 H 2.134328 2.933999 4.158847 5.092766 5.802714 10 O 3.682244 4.059582 1.148516 2.951849 4.017013 11 C 1.472200 2.400786 1.327816 3.173173 4.216497 12 H 2.194820 3.318342 1.985562 4.239395 5.297561 6 7 8 9 10 6 C 0.000000 7 H 1.092026 0.000000 8 H 1.088824 1.789434 0.000000 9 H 1.094738 1.768462 1.774249 0.000000 10 O 4.945503 5.058729 5.773817 5.273800 0.000000 11 C 2.494313 2.646296 3.396007 2.902714 2.467216 12 H 2.604468 2.375961 3.636496 2.874526 2.952640 11 12 11 C 0.000000 12 H 1.085965 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4423245 1.5758085 0.9636111 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.7018015449 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 313.6973828504 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.530591378 A.U. after 12 cycles Convg = 0.5266D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525466 0.000908136 -0.000000624 2 8 0.000567099 0.001685170 -0.000273870 3 6 -0.001396860 0.001587676 0.000041299 4 6 0.004061953 -0.002676757 0.000032169 5 8 0.000974641 -0.004016396 -0.000003415 6 6 -0.000685343 0.000177714 0.000056514 7 1 -0.000078982 -0.000160585 -0.000137590 8 1 -0.000010356 -0.000030896 0.000211045 9 1 -0.000031565 0.000217453 -0.000078642 10 8 -0.001427968 0.000804046 -0.000006221 11 6 -0.001309905 0.001407893 0.000131771 12 1 -0.000137248 0.000096545 0.000027564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061953 RMS 0.001254361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 5.30522 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393792 -0.076621 -0.016130 2 8 0 -0.936090 -1.198421 -0.023892 3 6 0 0.673069 1.434934 0.002820 4 6 0 1.589121 -1.117786 0.002772 5 8 0 1.934635 -2.187852 0.007821 6 6 0 -2.893801 0.135257 0.014336 7 1 0 -3.201772 0.980510 -0.604803 8 1 0 -3.388704 -0.775843 -0.318027 9 1 0 -3.197654 0.344225 1.045089 10 8 0 1.747870 1.839355 0.009113 11 6 0 -0.630181 1.182117 -0.006092 12 1 0 -1.194689 2.109806 -0.000326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211605 0.000000 3 C 2.560678 3.086206 0.000000 4 C 3.159455 2.526639 2.712109 0.000000 5 O 3.941611 3.036617 3.836164 1.124475 0.000000 6 C 1.515205 2.369133 3.796295 4.654765 5.358233 7 H 2.175512 3.196641 3.948430 5.265421 6.066012 8 H 2.135351 2.506073 4.635566 4.999858 5.517053 9 H 2.134763 2.938902 4.154331 5.112447 5.816161 10 O 3.679897 4.053741 1.148387 2.961407 4.031536 11 C 1.472285 2.400179 1.327576 3.196082 4.234993 12 H 2.195531 3.318403 1.985946 4.262272 5.316258 6 7 8 9 10 6 C 0.000000 7 H 1.092077 0.000000 8 H 1.088805 1.789402 0.000000 9 H 1.094735 1.768337 1.774581 0.000000 10 O 4.944602 5.060974 5.773272 5.269427 0.000000 11 C 2.494054 2.648052 3.397110 2.898096 2.467250 12 H 2.605003 2.380984 3.638901 2.867409 2.954976 11 12 11 C 0.000000 12 H 1.085960 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4321850 1.5700219 0.9598712 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3497146081 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 313.3452912700 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.530947262 A.U. after 12 cycles Convg = 0.5371D-08 -V/T = 2.0029 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.86D-01 1.31D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.15D-01 1.15D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.12D-02 1.97D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.28D-04 3.42D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 2.66D-06 5.96D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.44D-08 2.83D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 8.54D-11 1.38D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 183 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485041 0.000914816 0.000001356 2 8 0.000639128 0.001707590 -0.000274647 3 6 -0.001364273 0.001470145 0.000040785 4 6 0.003883790 -0.002546186 0.000035243 5 8 0.000928986 -0.003888826 -0.000004755 6 6 -0.000644347 0.000133552 0.000055335 7 1 -0.000076752 -0.000169512 -0.000133173 8 1 -0.000007432 -0.000034937 0.000210809 9 1 -0.000031154 0.000210073 -0.000082877 10 8 -0.001392419 0.000685488 -0.000009711 11 6 -0.001312244 0.001420144 0.000133957 12 1 -0.000138242 0.000097652 0.000027679 ------------------------------------------------------------------- Cartesian Forces: Max 0.003888826 RMS 0.001211420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 5.47636 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395570 -0.073189 -0.016112 2 8 0 -0.934046 -1.193266 -0.024721 3 6 0 0.667974 1.440320 0.002972 4 6 0 1.603153 -1.126355 0.002907 5 8 0 1.937526 -2.199948 0.007807 6 6 0 -2.896048 0.135624 0.014537 7 1 0 -3.205784 0.974667 -0.612135 8 1 0 -3.389613 -0.779205 -0.309289 9 1 0 -3.199430 0.353933 1.043444 10 8 0 1.744004 1.841105 0.009080 11 6 0 -0.635039 1.187417 -0.005586 12 1 0 -1.200705 2.114371 0.000920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211466 0.000000 3 C 2.559158 3.082695 0.000000 4 C 3.178342 2.538232 2.731735 0.000000 5 O 3.953885 3.043089 3.855300 1.124470 0.000000 6 C 1.515247 2.370008 3.795341 4.672850 5.368275 7 H 2.174884 3.194649 3.949835 5.283791 6.075866 8 H 2.135560 2.506438 4.635495 5.014548 5.522451 9 H 2.135182 2.943937 4.149654 5.132131 5.829508 10 O 3.677238 4.047283 1.148262 2.970807 4.045684 11 C 1.472293 2.399463 1.327357 3.219179 4.253529 12 H 2.196288 3.318468 1.986532 4.285315 5.334969 6 7 8 9 10 6 C 0.000000 7 H 1.092084 0.000000 8 H 1.088753 1.789295 0.000000 9 H 1.094691 1.768132 1.774841 0.000000 10 O 4.943559 5.063302 5.772469 5.264895 0.000000 11 C 2.493759 2.649886 3.398164 2.893313 2.467259 12 H 2.605727 2.386442 3.641474 2.860227 2.957372 11 12 11 C 0.000000 12 H 1.085939 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4228438 1.5642190 0.9562492 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.0129384634 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 313.0085108383 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.531290784 A.U. after 12 cycles Convg = 0.5364D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467804 0.000906118 0.000005154 2 8 0.000694367 0.001714800 -0.000275239 3 6 -0.001321280 0.001403963 0.000039934 4 6 0.003695797 -0.002357391 0.000038240 5 8 0.000904206 -0.003807902 -0.000005947 6 6 -0.000631713 0.000068856 0.000053546 7 1 -0.000085168 -0.000154973 -0.000146754 8 1 -0.000004032 -0.000053366 0.000202339 9 1 -0.000035481 0.000207570 -0.000060916 10 8 -0.001338034 0.000561555 -0.000012866 11 6 -0.001278742 0.001411829 0.000134758 12 1 -0.000132116 0.000098941 0.000027749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807902 RMS 0.001168143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 5.64750 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397360 -0.069650 -0.016083 2 8 0 -0.931820 -1.187924 -0.025579 3 6 0 0.662862 1.445656 0.003125 4 6 0 1.617112 -1.134858 0.003062 5 8 0 1.940386 -2.211947 0.007788 6 6 0 -2.898378 0.135786 0.014744 7 1 0 -3.210080 0.968397 -0.619656 8 1 0 -3.390306 -0.782965 -0.300375 9 1 0 -3.201344 0.363588 1.041749 10 8 0 1.740196 1.842582 0.009038 11 6 0 -0.639963 1.192871 -0.005060 12 1 0 -1.206738 2.119112 0.002206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211344 0.000000 3 C 2.557545 3.078893 0.000000 4 C 3.197198 2.549645 2.751299 0.000000 5 O 3.966176 3.049476 3.874294 1.124566 0.000000 6 C 1.515325 2.370904 3.794513 4.690877 5.378247 7 H 2.174350 3.192667 3.951622 5.302192 6.085686 8 H 2.135761 2.506722 4.635411 5.028930 5.527497 9 H 2.135664 2.949087 4.145081 5.151866 5.842931 10 O 3.674442 4.040401 1.148144 2.979989 4.059468 11 C 1.472322 2.398705 1.327148 3.242341 4.272137 12 H 2.197123 3.318560 1.987196 4.308416 5.353736 6 7 8 9 10 6 C 0.000000 7 H 1.092183 0.000000 8 H 1.088759 1.789327 0.000000 9 H 1.094724 1.768089 1.775271 0.000000 10 O 4.942627 5.066033 5.771593 5.260488 0.000000 11 C 2.493644 2.652097 3.399342 2.888631 2.467282 12 H 2.606796 2.392537 3.644389 2.853238 2.959888 11 12 11 C 0.000000 12 H 1.085914 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4141211 1.5582788 0.9526736 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.6793493170 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 312.6749177458 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.531622457 A.U. after 12 cycles Convg = 0.5786D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437796 0.000899306 0.000005747 2 8 0.000717175 0.001726957 -0.000274448 3 6 -0.001296523 0.001333519 0.000039093 4 6 0.003607729 -0.002419178 0.000042483 5 8 0.000805301 -0.003491363 -0.000008204 6 6 -0.000604778 0.000032830 0.000053490 7 1 -0.000075507 -0.000184482 -0.000124081 8 1 0.000005313 -0.000036742 0.000208424 9 1 -0.000032151 0.000193100 -0.000090180 10 8 -0.001285126 0.000438332 -0.000016513 11 6 -0.001271693 0.001408065 0.000136484 12 1 -0.000131944 0.000099655 0.000027704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607729 RMS 0.001127288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 5.81864 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399103 -0.066009 -0.016046 2 8 0 -0.929440 -1.182417 -0.026462 3 6 0 0.657668 1.450918 0.003280 4 6 0 1.631047 -1.143355 0.003235 5 8 0 1.943171 -2.223765 0.007763 6 6 0 -2.900627 0.135801 0.014954 7 1 0 -3.214398 0.961709 -0.627238 8 1 0 -3.390801 -0.786879 -0.291253 9 1 0 -3.203293 0.373206 1.039863 10 8 0 1.736400 1.843715 0.008982 11 6 0 -0.645024 1.198502 -0.004509 12 1 0 -1.212934 2.124004 0.003542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211222 0.000000 3 C 2.555728 3.074776 0.000000 4 C 3.216031 2.560957 2.770870 0.000000 5 O 3.978350 3.055727 3.893050 1.124601 0.000000 6 C 1.515343 2.371707 3.793564 4.708763 5.387948 7 H 2.173719 3.190492 3.953450 5.320444 6.095160 8 H 2.135944 2.506964 4.635147 5.043090 5.532207 9 H 2.136108 2.954221 4.140409 5.171595 5.856243 10 O 3.671383 4.033043 1.148036 2.988934 4.072733 11 C 1.472331 2.397947 1.326944 3.265709 4.290782 12 H 2.198000 3.318688 1.988013 4.331728 5.372533 6 7 8 9 10 6 C 0.000000 7 H 1.092239 0.000000 8 H 1.088748 1.789292 0.000000 9 H 1.094718 1.767961 1.775620 0.000000 10 O 4.941561 5.068837 5.770474 5.256014 0.000000 11 C 2.493483 2.654344 3.400479 2.883846 2.467319 12 H 2.607948 2.398890 3.647363 2.846188 2.962628 11 12 11 C 0.000000 12 H 1.085882 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4061296 1.5522802 0.9491896 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.3583676297 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 312.3539325090 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.531943973 A.U. after 11 cycles Convg = 0.9739D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421179 0.000895074 0.000007161 2 8 0.000749435 0.001724264 -0.000273444 3 6 -0.001256923 0.001302268 0.000038391 4 6 0.003491825 -0.002360438 0.000046014 5 8 0.000757097 -0.003331035 -0.000009749 6 6 -0.000596040 -0.000008259 0.000051947 7 1 -0.000073639 -0.000190719 -0.000118616 8 1 0.000014746 -0.000032328 0.000207084 9 1 -0.000031845 0.000184946 -0.000093780 10 8 -0.001246708 0.000319199 -0.000020473 11 6 -0.001257593 0.001398642 0.000137923 12 1 -0.000129176 0.000098387 0.000027543 ------------------------------------------------------------------- Cartesian Forces: Max 0.003491825 RMS 0.001093460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 5.98978 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400821 -0.062286 -0.015998 2 8 0 -0.926905 -1.176765 -0.027366 3 6 0 0.652428 1.456194 0.003436 4 6 0 1.644911 -1.151855 0.003427 5 8 0 1.945891 -2.235448 0.007733 6 6 0 -2.902872 0.135660 0.015167 7 1 0 -3.218815 0.954654 -0.634862 8 1 0 -3.391082 -0.790979 -0.282024 9 1 0 -3.205340 0.382707 1.037842 10 8 0 1.732652 1.844562 0.008913 11 6 0 -0.650168 1.204275 -0.003937 12 1 0 -1.219244 2.129008 0.004909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211111 0.000000 3 C 2.553819 3.070459 0.000000 4 C 3.234814 2.572121 2.790509 0.000000 5 O 3.990448 3.061862 3.911685 1.124625 0.000000 6 C 1.515358 2.372491 3.792638 4.726538 5.397472 7 H 2.173077 3.188237 3.955438 5.338598 6.104414 8 H 2.136095 2.507160 4.634787 5.056969 5.536581 9 H 2.136559 2.959373 4.135788 5.191322 5.869501 10 O 3.668152 4.025292 1.147930 2.997706 4.085579 11 C 1.472345 2.397182 1.326753 3.289192 4.309448 12 H 2.198903 3.318831 1.988929 4.355163 5.391341 6 7 8 9 10 6 C 0.000000 7 H 1.092296 0.000000 8 H 1.088729 1.789248 0.000000 9 H 1.094707 1.767836 1.775975 0.000000 10 O 4.940493 5.071825 5.769174 5.251617 0.000000 11 C 2.493387 2.656751 3.401615 2.879094 2.467379 12 H 2.609242 2.405556 3.650416 2.839207 2.965572 11 12 11 C 0.000000 12 H 1.085845 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3987227 1.5461991 0.9457658 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.0448382750 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 312.0404000373 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.532256512 A.U. after 12 cycles Convg = 0.4607D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.87D-01 1.33D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.17D-01 1.17D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.13D-02 1.93D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.38D-04 3.32D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 2.63D-06 6.09D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.56D-08 3.85D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.01D-10 1.60D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 183 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396366 0.000892772 0.000008478 2 8 0.000785297 0.001722836 -0.000271486 3 6 -0.001244852 0.001256676 0.000037458 4 6 0.003375377 -0.002296669 0.000049394 5 8 0.000714985 -0.003199543 -0.000011172 6 6 -0.000558546 -0.000035877 0.000049268 7 1 -0.000070500 -0.000195858 -0.000112400 8 1 0.000016164 -0.000034403 0.000204030 9 1 -0.000032504 0.000176624 -0.000095924 10 8 -0.001215429 0.000221818 -0.000024783 11 6 -0.001244719 0.001392407 0.000139485 12 1 -0.000128906 0.000099217 0.000027653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003375377 RMS 0.001063013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 6.16092 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402466 -0.058492 -0.015941 2 8 0 -0.924152 -1.170969 -0.028285 3 6 0 0.647115 1.461447 0.003592 4 6 0 1.658703 -1.160370 0.003639 5 8 0 1.948468 -2.246984 0.007696 6 6 0 -2.905029 0.135386 0.015384 7 1 0 -3.223191 0.947231 -0.642488 8 1 0 -3.391146 -0.795164 -0.272665 9 1 0 -3.207424 0.392112 1.035634 10 8 0 1.728893 1.845145 0.008828 11 6 0 -0.655406 1.210173 -0.003346 12 1 0 -1.225690 2.134100 0.006310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211008 0.000000 3 C 2.551740 3.065862 0.000000 4 C 3.253501 2.583074 2.810202 0.000000 5 O 4.002351 3.067744 3.930140 1.124593 0.000000 6 C 1.515344 2.373256 3.791610 4.744130 5.406680 7 H 2.172344 3.185843 3.957411 5.356524 6.113248 8 H 2.136221 2.507391 4.634238 5.070571 5.540565 9 H 2.136990 2.964536 4.131108 5.210988 5.882576 10 O 3.664677 4.017085 1.147822 3.006339 4.098015 11 C 1.472335 2.396390 1.326554 3.312797 4.328073 12 H 2.199819 3.318976 1.989941 4.378728 5.410099 6 7 8 9 10 6 C 0.000000 7 H 1.092298 0.000000 8 H 1.088671 1.789111 0.000000 9 H 1.094651 1.767625 1.776239 0.000000 10 O 4.939287 5.074800 5.767605 5.247176 0.000000 11 C 2.493256 2.659166 3.402673 2.874283 2.467431 12 H 2.610579 2.412386 3.653438 2.832189 2.968680 11 12 11 C 0.000000 12 H 1.085798 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919168 1.5401203 0.9424355 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 311.7442036780 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 311.7397627933 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.532561308 A.U. after 12 cycles Convg = 0.5291D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382778 0.000882732 0.000012799 2 8 0.000825983 0.001712576 -0.000269341 3 6 -0.001221642 0.001246715 0.000036007 4 6 0.003233547 -0.002117735 0.000052196 5 8 0.000717422 -0.003218856 -0.000011998 6 6 -0.000549032 -0.000084240 0.000049102 7 1 -0.000080209 -0.000173247 -0.000129324 8 1 0.000015802 -0.000055967 0.000192216 9 1 -0.000037037 0.000175128 -0.000070346 10 8 -0.001165801 0.000138394 -0.000028790 11 6 -0.001230573 0.001397226 0.000139680 12 1 -0.000125680 0.000097277 0.000027800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233547 RMS 0.001038340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 6.33206 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404097 -0.054639 -0.015874 2 8 0 -0.921239 -1.165051 -0.029215 3 6 0 0.641778 1.466774 0.003744 4 6 0 1.672351 -1.168854 0.003871 5 8 0 1.951032 -2.258446 0.007653 6 6 0 -2.907250 0.134924 0.015598 7 1 0 -3.227778 0.939545 -0.650132 8 1 0 -3.391005 -0.799640 -0.263338 9 1 0 -3.209640 0.401259 1.033413 10 8 0 1.725213 1.845495 0.008727 11 6 0 -0.660700 1.216219 -0.002740 12 1 0 -1.232225 2.139304 0.007746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210927 0.000000 3 C 2.549644 3.061145 0.000000 4 C 3.272064 2.593804 2.829950 0.000000 5 O 4.014251 3.073566 3.948597 1.124672 0.000000 6 C 1.515385 2.374065 3.790721 4.761588 5.415827 7 H 2.171750 3.183549 3.959670 5.374415 6.122083 8 H 2.136368 2.507606 4.633714 5.083827 5.544268 9 H 2.137482 2.969728 4.126615 5.230588 5.895654 10 O 3.661106 4.008557 1.147731 3.014816 4.110149 11 C 1.472376 2.395627 1.326374 3.336427 4.346786 12 H 2.200791 3.319162 1.991030 4.402327 5.428934 6 7 8 9 10 6 C 0.000000 7 H 1.092406 0.000000 8 H 1.088685 1.789139 0.000000 9 H 1.094678 1.767599 1.776686 0.000000 10 O 4.938199 5.078086 5.765973 5.242954 0.000000 11 C 2.493295 2.661870 3.403845 2.869645 2.467529 12 H 2.612146 2.419599 3.656666 2.825413 2.971996 11 12 11 C 0.000000 12 H 1.085742 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3855375 1.5339369 0.9391329 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 311.4433321263 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 311.4388890521 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.532858043 A.U. after 12 cycles Convg = 0.4819D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359016 0.000876753 0.000012113 2 8 0.000848934 0.001722319 -0.000265459 3 6 -0.001147172 0.001163539 0.000035185 4 6 0.003125315 -0.002173298 0.000055888 5 8 0.000648557 -0.002977026 -0.000013825 6 6 -0.000523257 -0.000108155 0.000045097 7 1 -0.000067879 -0.000201903 -0.000102182 8 1 0.000024655 -0.000034834 0.000196511 9 1 -0.000035045 0.000158905 -0.000098360 10 8 -0.001148134 0.000066181 -0.000033456 11 6 -0.001237823 0.001408280 0.000140947 12 1 -0.000129135 0.000099239 0.000027541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125315 RMS 0.001005679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 6.50320 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405676 -0.050644 -0.015796 2 8 0 -0.918105 -1.158911 -0.030168 3 6 0 0.636447 1.471882 0.003899 4 6 0 1.685798 -1.177402 0.004127 5 8 0 1.953534 -2.269774 0.007604 6 6 0 -2.909380 0.134312 0.015814 7 1 0 -3.232360 0.931440 -0.657797 8 1 0 -3.390641 -0.804246 -0.253846 9 1 0 -3.211936 0.410312 1.030987 10 8 0 1.721515 1.845602 0.008607 11 6 0 -0.666123 1.222471 -0.002105 12 1 0 -1.238840 2.144736 0.009231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210861 0.000000 3 C 2.547300 3.055955 0.000000 4 C 3.290469 2.604195 2.849534 0.000000 5 O 4.026087 3.079246 3.966702 1.124710 0.000000 6 C 1.515367 2.374808 3.789740 4.778744 5.424724 7 H 2.171044 3.181078 3.962018 5.391997 6.130581 8 H 2.136509 2.507838 4.632994 5.096669 5.547642 9 H 2.137946 2.974923 4.122122 5.250055 5.908659 10 O 3.657276 3.999524 1.147633 3.023218 4.121911 11 C 1.472396 2.394841 1.326246 3.360203 4.365601 12 H 2.201853 3.319414 1.992351 4.426075 5.447858 6 7 8 9 10 6 C 0.000000 7 H 1.092466 0.000000 8 H 1.088678 1.789087 0.000000 9 H 1.094666 1.767479 1.777044 0.000000 10 O 4.936978 5.081403 5.764088 5.238726 0.000000 11 C 2.493315 2.664621 3.404990 2.864969 2.467634 12 H 2.613916 2.427167 3.660049 2.818745 2.975430 11 12 11 C 0.000000 12 H 1.085682 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3797942 1.5277448 0.9359244 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 311.1552607534 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 311.1508161142 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.533144519 A.U. after 12 cycles Convg = 0.4749D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332348 0.000877074 0.000013736 2 8 0.000882530 0.001728105 -0.000261540 3 6 -0.001126224 0.001057092 0.000034599 4 6 0.002983290 -0.002077740 0.000059061 5 8 0.000603481 -0.002836145 -0.000015355 6 6 -0.000512153 -0.000139151 0.000042535 7 1 -0.000064687 -0.000205727 -0.000095410 8 1 0.000033784 -0.000029014 0.000192934 9 1 -0.000034442 0.000149723 -0.000101042 10 8 -0.001110476 -0.000000262 -0.000037981 11 6 -0.001200503 0.001379343 0.000141344 12 1 -0.000122253 0.000096703 0.000027118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983290 RMS 0.000968457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 6.67434 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407231 -0.046502 -0.015703 2 8 0 -0.914721 -1.152517 -0.031145 3 6 0 0.631111 1.476679 0.004057 4 6 0 1.699178 -1.185879 0.004408 5 8 0 1.955923 -2.280946 0.007546 6 6 0 -2.911507 0.133550 0.016032 7 1 0 -3.237041 0.922933 -0.665524 8 1 0 -3.390028 -0.809040 -0.244226 9 1 0 -3.214366 0.419271 1.028405 10 8 0 1.717768 1.845469 0.008467 11 6 0 -0.671624 1.228817 -0.001444 12 1 0 -1.245380 2.150343 0.010756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210815 0.000000 3 C 2.544663 3.050165 0.000000 4 C 3.308831 2.614354 2.868795 0.000000 5 O 4.037832 3.084712 3.984330 1.124766 0.000000 6 C 1.515346 2.375573 3.788705 4.795774 5.433391 7 H 2.170317 3.178537 3.964539 5.409451 6.138790 8 H 2.136626 2.508092 4.632031 5.109192 5.550594 9 H 2.138421 2.980190 4.117657 5.269535 5.921589 10 O 3.653185 3.989923 1.147540 3.031407 4.133281 11 C 1.472332 2.393895 1.326116 3.384006 4.384350 12 H 2.202959 3.319635 1.993762 4.449814 5.466688 6 7 8 9 10 6 C 0.000000 7 H 1.092528 0.000000 8 H 1.088665 1.789030 0.000000 9 H 1.094650 1.767367 1.777412 0.000000 10 O 4.935678 5.084827 5.761931 5.234527 0.000000 11 C 2.493390 2.667570 3.406101 2.860331 2.467702 12 H 2.616002 2.435283 3.663671 2.812318 2.978792 11 12 11 C 0.000000 12 H 1.085613 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3747901 1.5215268 0.9328192 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 310.8802372940 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 310.8757917295 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.533421336 A.U. after 12 cycles Convg = 0.3866D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.88D-01 1.34D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.18D-01 1.19D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.14D-02 1.88D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.44D-04 3.42D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 2.55D-06 5.90D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.60D-08 4.64D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.11D-10 2.19D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 183 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306717 0.000859592 0.000014893 2 8 0.000898211 0.001725131 -0.000256808 3 6 -0.001143587 0.001042700 0.000033220 4 6 0.002891609 -0.002057294 0.000062575 5 8 0.000545181 -0.002655746 -0.000017053 6 6 -0.000471267 -0.000160871 0.000038283 7 1 -0.000059971 -0.000209534 -0.000086997 8 1 0.000035711 -0.000028575 0.000188425 9 1 -0.000034959 0.000139959 -0.000103194 10 8 -0.001075068 -0.000086207 -0.000042289 11 6 -0.001162548 0.001333205 0.000142087 12 1 -0.000116597 0.000097638 0.000026859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891609 RMS 0.000938941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 6.84548 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408702 -0.042353 -0.015602 2 8 0 -0.911195 -1.146045 -0.032123 3 6 0 0.625656 1.481604 0.004211 4 6 0 1.712574 -1.194331 0.004712 5 8 0 1.958145 -2.291930 0.007481 6 6 0 -2.913511 0.132657 0.016246 7 1 0 -3.241591 0.914156 -0.673118 8 1 0 -3.389177 -0.813841 -0.234632 9 1 0 -3.216829 0.427960 1.025658 10 8 0 1.714014 1.845060 0.008308 11 6 0 -0.677187 1.235213 -0.000768 12 1 0 -1.252068 2.155938 0.012289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210753 0.000000 3 C 2.541938 3.044301 0.000000 4 C 3.327135 2.624471 2.888255 0.000000 5 O 4.049295 3.089940 4.001886 1.124738 0.000000 6 C 1.515287 2.376277 3.787546 4.812659 5.441666 7 H 2.169498 3.175854 3.966909 5.426686 6.146500 8 H 2.136691 2.508339 4.630874 5.121515 5.553127 9 H 2.138864 2.985355 4.113175 5.288967 5.934210 10 O 3.648871 3.979958 1.147450 3.039394 4.144188 11 C 1.472247 2.392935 1.325946 3.407884 4.402929 12 H 2.204042 3.319829 1.995154 4.473641 5.485346 6 7 8 9 10 6 C 0.000000 7 H 1.092520 0.000000 8 H 1.088602 1.788861 0.000000 9 H 1.094586 1.767156 1.777669 0.000000 10 O 4.934205 5.088118 5.759456 5.230333 0.000000 11 C 2.493404 2.670449 3.407081 2.855694 2.467760 12 H 2.618029 2.443360 3.667123 2.805907 2.982331 11 12 11 C 0.000000 12 H 1.085538 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3702977 1.5153386 0.9298018 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 310.6181930136 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 310.6137470157 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.533690971 A.U. after 11 cycles Convg = 0.8816D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303855 0.000848860 0.000019705 2 8 0.000907103 0.001689934 -0.000252679 3 6 -0.001081370 0.001035063 0.000031944 4 6 0.002781486 -0.001877847 0.000065572 5 8 0.000543894 -0.002686535 -0.000018073 6 6 -0.000460517 -0.000202699 0.000040368 7 1 -0.000070986 -0.000180610 -0.000107883 8 1 0.000032289 -0.000053825 0.000174624 9 1 -0.000039293 0.000139628 -0.000075427 10 8 -0.001035844 -0.000146988 -0.000046322 11 6 -0.001157817 0.001340461 0.000141381 12 1 -0.000115091 0.000094558 0.000026790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781486 RMS 0.000916223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 7.01662 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410189 -0.038146 -0.015488 2 8 0 -0.907618 -1.139487 -0.033106 3 6 0 0.620237 1.486578 0.004363 4 6 0 1.725885 -1.202740 0.005040 5 8 0 1.960358 -2.302845 0.007408 6 6 0 -2.915596 0.131592 0.016454 7 1 0 -3.246355 0.905183 -0.680685 8 1 0 -3.388134 -0.818902 -0.225139 9 1 0 -3.219458 0.436336 1.022913 10 8 0 1.710363 1.844458 0.008131 11 6 0 -0.682781 1.241749 -0.000075 12 1 0 -1.258807 2.161645 0.013853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210719 0.000000 3 C 2.539253 3.038414 0.000000 4 C 3.345394 2.634539 2.907729 0.000000 5 O 4.060784 3.095210 4.019410 1.124817 0.000000 6 C 1.515283 2.376988 3.786588 4.829484 5.449907 7 H 2.168839 3.173283 3.969616 5.443963 6.154248 8 H 2.136774 2.508508 4.629790 5.133567 5.555406 9 H 2.139361 2.990485 4.108980 5.308395 5.946836 10 O 3.644529 3.969817 1.147373 3.047239 4.154830 11 C 1.472240 2.392054 1.325827 3.431796 4.421581 12 H 2.205188 3.320092 1.996651 4.497505 5.504065 6 7 8 9 10 6 C 0.000000 7 H 1.092633 0.000000 8 H 1.088623 1.788880 0.000000 9 H 1.094606 1.767141 1.778119 0.000000 10 O 4.932897 5.091734 5.756958 5.226445 0.000000 11 C 2.493629 2.673653 3.408207 2.851303 2.467886 12 H 2.620318 2.451821 3.670805 2.799830 2.986069 11 12 11 C 0.000000 12 H 1.085454 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3661195 1.5090315 0.9267870 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 310.3523264604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 310.3478805482 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.533953654 A.U. after 11 cycles Convg = 0.8888D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283415 0.000835240 0.000017577 2 8 0.000890161 0.001695290 -0.000246160 3 6 -0.001031361 0.000978024 0.000030988 4 6 0.002723439 -0.001945939 0.000069136 5 8 0.000483497 -0.002460792 -0.000019736 6 6 -0.000440040 -0.000212141 0.000032585 7 1 -0.000057461 -0.000207728 -0.000077011 8 1 0.000040882 -0.000028551 0.000177043 9 1 -0.000037729 0.000121924 -0.000101770 10 8 -0.001030907 -0.000196722 -0.000050807 11 6 -0.001140561 0.001325289 0.000141640 12 1 -0.000116506 0.000096108 0.000026516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723439 RMS 0.000891038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 7.18777 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411640 -0.033841 -0.015368 2 8 0 -0.903958 -1.132778 -0.034097 3 6 0 0.614814 1.491389 0.004515 4 6 0 1.739161 -1.211162 0.005395 5 8 0 1.962490 -2.313617 0.007329 6 6 0 -2.917585 0.130432 0.016656 7 1 0 -3.251056 0.895983 -0.688106 8 1 0 -3.386894 -0.823952 -0.215677 9 1 0 -3.222179 0.444456 1.020011 10 8 0 1.706675 1.843662 0.007930 11 6 0 -0.688438 1.248381 0.000639 12 1 0 -1.265571 2.167473 0.015458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210683 0.000000 3 C 2.536382 3.032228 0.000000 4 C 3.363639 2.644576 2.927104 0.000000 5 O 4.072180 3.100423 4.036621 1.124849 0.000000 6 C 1.515216 2.377597 3.785524 4.846162 5.457893 7 H 2.168087 3.170562 3.972301 5.461069 6.161674 8 H 2.136827 2.508648 4.628494 5.145411 5.557405 9 H 2.139820 2.995489 4.104852 5.327796 5.959302 10 O 3.639979 3.959339 1.147288 3.054998 4.165143 11 C 1.472198 2.391144 1.325720 3.455809 4.440191 12 H 2.206370 3.320373 1.998264 4.521470 5.522736 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 H 1.088613 1.788803 0.000000 9 H 1.094582 1.767025 1.778459 0.000000 10 O 4.931431 5.095258 5.754182 5.222613 0.000000 11 C 2.493824 2.676856 3.409255 2.846973 2.467992 12 H 2.622725 2.460455 3.674514 2.793963 2.989842 11 12 11 C 0.000000 12 H 1.085372 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3624758 1.5027100 0.9238455 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 310.0977989981 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 310.0933538037 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.534209065 A.U. after 12 cycles Convg = 0.5535D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270753 0.000821898 0.000018350 2 8 0.000888187 0.001679683 -0.000240360 3 6 -0.001007899 0.000940151 0.000029860 4 6 0.002642423 -0.001897201 0.000072434 5 8 0.000448575 -0.002347637 -0.000021114 6 6 -0.000433706 -0.000227908 0.000029576 7 1 -0.000055302 -0.000205571 -0.000071793 8 1 0.000046815 -0.000023650 0.000171106 9 1 -0.000037857 0.000114034 -0.000100601 10 8 -0.000999914 -0.000246626 -0.000055070 11 6 -0.001110015 0.001300386 0.000141337 12 1 -0.000110555 0.000092442 0.000026275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642423 RMS 0.000865931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 7.35891 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413076 -0.029469 -0.015239 2 8 0 -0.900207 -1.125944 -0.035093 3 6 0 0.609383 1.496128 0.004665 4 6 0 1.752422 -1.219556 0.005778 5 8 0 1.964539 -2.324258 0.007241 6 6 0 -2.919563 0.129173 0.016853 7 1 0 -3.255779 0.886603 -0.695423 8 1 0 -3.385466 -0.829046 -0.206294 9 1 0 -3.225023 0.452321 1.017014 10 8 0 1.702999 1.842657 0.007708 11 6 0 -0.694130 1.255082 0.001372 12 1 0 -1.272334 2.173379 0.017101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210655 0.000000 3 C 2.533413 3.025839 0.000000 4 C 3.381882 2.654595 2.946435 0.000000 5 O 4.083484 3.105562 4.053615 1.124883 0.000000 6 C 1.515157 2.378196 3.784465 4.862781 5.465699 7 H 2.167347 3.167822 3.975062 5.478108 6.168880 8 H 2.136854 2.508779 4.627067 5.157069 5.559119 9 H 2.140284 3.000436 4.100860 5.347217 5.971648 10 O 3.635286 3.948556 1.147208 3.062612 4.175114 11 C 1.472152 2.390205 1.325617 3.479866 4.458724 12 H 2.207577 3.320653 1.999921 4.545469 5.541316 6 7 8 9 10 6 C 0.000000 7 H 1.092738 0.000000 8 H 1.088597 1.788719 0.000000 9 H 1.094555 1.766914 1.778798 0.000000 10 O 4.929928 5.098814 5.751197 5.218920 0.000000 11 C 2.494086 2.680176 3.410279 2.842776 2.468099 12 H 2.625289 2.469319 3.678286 2.788344 2.993672 11 12 11 C 0.000000 12 H 1.085283 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3593034 1.4963449 0.9209564 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 309.8498412871 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 309.8453973883 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.534457242 A.U. after 12 cycles Convg = 0.5767D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.89D-01 1.36D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.20D-01 1.21D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.15D-02 2.08D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.50D-04 3.53D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 2.46D-06 5.56D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.59D-08 5.22D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.19D-10 2.87D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 183 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259551 0.000809690 0.000018678 2 8 0.000891278 0.001664382 -0.000234323 3 6 -0.000987091 0.000893138 0.000028780 4 6 0.002562195 -0.001846433 0.000075799 5 8 0.000412732 -0.002235270 -0.000022497 6 6 -0.000398139 -0.000232191 0.000025413 7 1 -0.000051218 -0.000203304 -0.000065705 8 1 0.000045198 -0.000024743 0.000164561 9 1 -0.000039136 0.000105655 -0.000098395 10 8 -0.000980839 -0.000296465 -0.000059480 11 6 -0.001087619 0.001272561 0.000141413 12 1 -0.000107811 0.000092980 0.000025755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562195 RMS 0.000841180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 7.53005 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414470 -0.025045 -0.015101 2 8 0 -0.896309 -1.118973 -0.036091 3 6 0 0.603926 1.500746 0.004813 4 6 0 1.765708 -1.227910 0.006193 5 8 0 1.966418 -2.334720 0.007143 6 6 0 -2.921455 0.127836 0.017045 7 1 0 -3.260381 0.877036 -0.702600 8 1 0 -3.383859 -0.834090 -0.196961 9 1 0 -3.227938 0.459949 1.013880 10 8 0 1.699288 1.841409 0.007461 11 6 0 -0.699878 1.261841 0.002122 12 1 0 -1.279115 2.179358 0.018748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210623 0.000000 3 C 2.530288 3.019156 0.000000 4 C 3.400128 2.664581 2.965688 0.000000 5 O 4.094570 3.110486 4.070282 1.124862 0.000000 6 C 1.515061 2.378775 3.783298 4.879310 5.473170 7 H 2.166516 3.164983 3.977727 5.494975 6.175641 8 H 2.136848 2.508972 4.625429 5.168598 5.560487 9 H 2.140721 3.005316 4.096908 5.366638 5.983731 10 O 3.630379 3.937370 1.147117 3.070038 4.184665 11 C 1.472078 2.389209 1.325513 3.503996 4.477099 12 H 2.208814 3.320924 2.001637 4.569527 5.559723 6 7 8 9 10 6 C 0.000000 7 H 1.092730 0.000000 8 H 1.088539 1.788538 0.000000 9 H 1.094491 1.766725 1.779040 0.000000 10 O 4.928255 5.102207 5.747910 5.215254 0.000000 11 C 2.494313 2.683446 3.411204 2.838622 2.468183 12 H 2.627933 2.478266 3.682031 2.782906 2.997536 11 12 11 C 0.000000 12 H 1.085187 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3566915 1.4900013 0.9181566 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 309.6145515425 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 309.6101095138 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.534698048 A.U. after 12 cycles Convg = 0.5825D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251471 0.000799619 0.000023006 2 8 0.000898580 0.001627649 -0.000228818 3 6 -0.000967789 0.000859922 0.000027306 4 6 0.002450402 -0.001664654 0.000078885 5 8 0.000409149 -0.002251879 -0.000023636 6 6 -0.000394121 -0.000258156 0.000030263 7 1 -0.000062160 -0.000173009 -0.000086108 8 1 0.000041732 -0.000046970 0.000150832 9 1 -0.000042547 0.000106140 -0.000073884 10 8 -0.000921441 -0.000336794 -0.000063131 11 6 -0.001056895 0.001249086 0.000139592 12 1 -0.000103437 0.000089045 0.000025692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450402 RMS 0.000814820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 7.70120 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415876 -0.020561 -0.014952 2 8 0 -0.892316 -1.111888 -0.037095 3 6 0 0.598479 1.505359 0.004960 4 6 0 1.778905 -1.236203 0.006639 5 8 0 1.968296 -2.345095 0.007035 6 6 0 -2.923433 0.126362 0.017229 7 1 0 -3.265164 0.867351 -0.709722 8 1 0 -3.382090 -0.839334 -0.187775 9 1 0 -3.231031 0.467264 1.010758 10 8 0 1.695645 1.839961 0.007192 11 6 0 -0.705646 1.268685 0.002893 12 1 0 -1.285904 2.185416 0.020441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210619 0.000000 3 C 2.527143 3.012344 0.000000 4 C 3.418314 2.674469 2.984890 0.000000 5 O 4.105674 3.115421 4.086856 1.124949 0.000000 6 C 1.515041 2.379422 3.782280 4.895781 5.480621 7 H 2.165863 3.162313 3.980649 5.511873 6.182448 8 H 2.136879 2.509176 4.623814 5.179881 5.561645 9 H 2.141224 3.010200 4.093216 5.386047 5.995817 10 O 3.625410 3.925928 1.147056 3.077291 4.193928 11 C 1.472039 2.388214 1.325429 3.528097 4.495485 12 H 2.210086 3.321210 2.003401 4.593552 5.578129 6 7 8 9 10 6 C 0.000000 7 H 1.092842 0.000000 8 H 1.088559 1.788540 0.000000 9 H 1.094500 1.766716 1.779465 0.000000 10 O 4.926703 5.105836 5.744565 5.211869 0.000000 11 C 2.494731 2.687010 3.412249 2.834719 2.468314 12 H 2.630820 2.487550 3.685982 2.777822 3.001525 11 12 11 C 0.000000 12 H 1.085082 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3544319 1.4835714 0.9153741 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 309.3774984489 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 309.3730588172 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.534931934 A.U. after 12 cycles Convg = 0.6020D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236013 0.000777430 0.000019814 2 8 0.000882168 0.001626047 -0.000220618 3 6 -0.000937969 0.000849084 0.000026275 4 6 0.002402607 -0.001772840 0.000081961 5 8 0.000356973 -0.002010768 -0.000024956 6 6 -0.000369350 -0.000257789 0.000019943 7 1 -0.000047089 -0.000197094 -0.000054171 8 1 0.000047736 -0.000021424 0.000150663 9 1 -0.000039924 0.000087966 -0.000096320 10 8 -0.000924525 -0.000388095 -0.000067200 11 6 -0.001032122 0.001216349 0.000139294 12 1 -0.000102492 0.000091134 0.000025316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402607 RMS 0.000794270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 7.87234 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417220 -0.016048 -0.014803 2 8 0 -0.888234 -1.104718 -0.038088 3 6 0 0.592958 1.510005 0.005103 4 6 0 1.792042 -1.244537 0.007109 5 8 0 1.970107 -2.355325 0.006921 6 6 0 -2.925272 0.124819 0.017401 7 1 0 -3.269772 0.857640 -0.716554 8 1 0 -3.380169 -0.844461 -0.178816 9 1 0 -3.234138 0.474161 1.007562 10 8 0 1.691958 1.838308 0.006899 11 6 0 -0.711472 1.275586 0.003677 12 1 0 -1.292794 2.191509 0.022156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210608 0.000000 3 C 2.523896 3.005424 0.000000 4 C 3.436427 2.684301 3.004215 0.000000 5 O 4.116634 3.120282 4.103330 1.124970 0.000000 6 C 1.514959 2.379992 3.781116 4.912056 5.487801 7 H 2.165117 3.159571 3.983347 5.528544 6.188933 8 H 2.136899 2.509438 4.622021 5.190992 5.562613 9 H 2.141664 3.014881 4.089568 5.405304 6.007615 10 O 3.620235 3.914182 1.146991 3.084469 4.202847 11 C 1.471985 2.387223 1.325328 3.552269 4.513800 12 H 2.211369 3.321507 2.005193 4.617667 5.596468 6 7 8 9 10 6 C 0.000000 7 H 1.092885 0.000000 8 H 1.088547 1.788434 0.000000 9 H 1.094466 1.766608 1.779770 0.000000 10 O 4.924934 5.109194 5.740925 5.208517 0.000000 11 C 2.495068 2.690410 3.413187 2.830885 2.468430 12 H 2.633669 2.496666 3.689802 2.772927 3.005617 11 12 11 C 0.000000 12 H 1.084985 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3525921 1.4771655 0.9126585 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 309.1512426798 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 309.1468059637 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.535160235 A.U. after 12 cycles Convg = 0.6002D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221051 0.000760247 0.000019960 2 8 0.000866061 0.001604979 -0.000213452 3 6 -0.000893990 0.000835445 0.000025328 4 6 0.002344666 -0.001740854 0.000084451 5 8 0.000334620 -0.001932233 -0.000026077 6 6 -0.000359168 -0.000271433 0.000017571 7 1 -0.000045269 -0.000190251 -0.000051571 8 1 0.000051383 -0.000019495 0.000143168 9 1 -0.000040152 0.000081105 -0.000091406 10 8 -0.000920268 -0.000416787 -0.000071063 11 6 -0.001017058 0.001203299 0.000138240 12 1 -0.000099775 0.000085978 0.000024851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002344666 RMS 0.000776513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 8.04349 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418545 -0.011505 -0.014647 2 8 0 -0.884151 -1.097495 -0.039069 3 6 0 0.587442 1.514666 0.005244 4 6 0 1.805195 -1.252891 0.007604 5 8 0 1.971864 -2.365462 0.006799 6 6 0 -2.927084 0.123198 0.017565 7 1 0 -3.274348 0.847910 -0.723177 8 1 0 -3.378084 -0.849575 -0.170093 9 1 0 -3.237346 0.480670 1.004343 10 8 0 1.688269 1.836548 0.006583 11 6 0 -0.717308 1.282532 0.004472 12 1 0 -1.299720 2.197618 0.023887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210598 0.000000 3 C 2.520630 2.998489 0.000000 4 C 3.454567 2.694236 3.023624 0.000000 5 O 4.127523 3.125166 4.119711 1.124986 0.000000 6 C 1.514884 2.380520 3.779977 4.928304 5.494837 7 H 2.164397 3.156841 3.986048 5.545192 6.195269 8 H 2.136895 2.509648 4.620149 5.201982 5.563376 9 H 2.142105 3.019411 4.086117 5.424568 6.019255 10 O 3.614975 3.902312 1.146922 3.091650 4.211569 11 C 1.471948 2.386265 1.325239 3.576507 4.532054 12 H 2.212652 3.321811 2.007025 4.641850 5.614735 6 7 8 9 10 6 C 0.000000 7 H 1.092931 0.000000 8 H 1.088532 1.788328 0.000000 9 H 1.094432 1.766510 1.780072 0.000000 10 O 4.923126 5.112487 5.737108 5.205345 0.000000 11 C 2.495463 2.693849 3.414100 2.827245 2.468550 12 H 2.636584 2.505788 3.693590 2.768321 3.009776 11 12 11 C 0.000000 12 H 1.084879 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3510138 1.4707228 0.9099627 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.9279920299 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 308.9235587262 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.535383160 A.U. after 11 cycles Convg = 0.9745D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.90D-01 1.38D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.21D-01 1.23D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.15D-02 2.37D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.52D-04 3.59D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 2.34D-06 4.99D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.53D-08 5.43D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.23D-10 3.64D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 183 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212390 0.000755277 0.000020085 2 8 0.000851366 0.001580251 -0.000205732 3 6 -0.000870743 0.000799727 0.000024559 4 6 0.002294474 -0.001712988 0.000086105 5 8 0.000314036 -0.001861120 -0.000027101 6 6 -0.000323923 -0.000270739 0.000013568 7 1 -0.000042020 -0.000184502 -0.000047290 8 1 0.000048167 -0.000022286 0.000135571 9 1 -0.000040772 0.000073732 -0.000086578 10 8 -0.000913848 -0.000431183 -0.000074855 11 6 -0.001005324 0.001188244 0.000137365 12 1 -0.000099023 0.000085586 0.000024303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294474 RMS 0.000759865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 8.21463 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419835 -0.006925 -0.014489 2 8 0 -0.880054 -1.090208 -0.040033 3 6 0 0.581932 1.519242 0.005382 4 6 0 1.818442 -1.261270 0.008119 5 8 0 1.973483 -2.375474 0.006668 6 6 0 -2.928801 0.121547 0.017719 7 1 0 -3.278770 0.838225 -0.729527 8 1 0 -3.375856 -0.854556 -0.161618 9 1 0 -3.240587 0.486799 1.001094 10 8 0 1.684535 1.834678 0.006245 11 6 0 -0.723162 1.289508 0.005274 12 1 0 -1.306647 2.203757 0.025605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210586 0.000000 3 C 2.517271 2.991437 0.000000 4 C 3.472799 2.704340 3.043060 0.000000 5 O 4.138246 3.129978 4.135847 1.124940 0.000000 6 C 1.514767 2.380977 3.778750 4.944551 5.501602 7 H 2.163607 3.154060 3.988596 5.561795 6.201291 8 H 2.136853 2.509849 4.618105 5.212960 5.563896 9 H 2.142501 3.023742 4.082773 5.443852 6.030590 10 O 3.609577 3.890271 1.146836 3.098843 4.220056 11 C 1.471898 2.385313 1.325160 3.600865 4.550164 12 H 2.213940 3.322122 2.008905 4.666143 5.632847 6 7 8 9 10 6 C 0.000000 7 H 1.092924 0.000000 8 H 1.088484 1.788143 0.000000 9 H 1.094370 1.766354 1.780289 0.000000 10 O 4.921160 5.115532 5.733037 5.202243 0.000000 11 C 2.495823 2.697169 3.414916 2.823726 2.468647 12 H 2.639516 2.514790 3.697290 2.763991 3.013928 11 12 11 C 0.000000 12 H 1.084766 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3497805 1.4642855 0.9073143 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.7130471985 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 308.7086178003 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.535600642 A.U. after 12 cycles Convg = 0.5164D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209156 0.000746466 0.000023807 2 8 0.000847492 0.001536618 -0.000198534 3 6 -0.000865697 0.000754241 0.000023306 4 6 0.002205745 -0.001509546 0.000087061 5 8 0.000320664 -0.001935030 -0.000028112 6 6 -0.000327080 -0.000284577 0.000019705 7 1 -0.000053178 -0.000155740 -0.000066209 8 1 0.000045470 -0.000041334 0.000122985 9 1 -0.000043357 0.000074666 -0.000065547 10 8 -0.000853700 -0.000430229 -0.000077558 11 6 -0.000971354 0.001161641 0.000134740 12 1 -0.000095848 0.000082823 0.000024356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205745 RMS 0.000736677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 8.38578 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421159 -0.002291 -0.014320 2 8 0 -0.875903 -1.082823 -0.040995 3 6 0 0.576457 1.523731 0.005521 4 6 0 1.831670 -1.269585 0.008659 5 8 0 1.975115 -2.385423 0.006527 6 6 0 -2.930618 0.119793 0.017863 7 1 0 -3.283372 0.828505 -0.735790 8 1 0 -3.373505 -0.859687 -0.153332 9 1 0 -3.244009 0.492607 0.997882 10 8 0 1.680834 1.832708 0.005881 11 6 0 -0.729018 1.296522 0.006098 12 1 0 -1.313517 2.209963 0.027383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210606 0.000000 3 C 2.513883 2.984231 0.000000 4 C 3.491055 2.714461 3.062382 0.000000 5 O 4.149028 3.134857 4.151835 1.125023 0.000000 6 C 1.514729 2.381513 3.777667 4.960831 5.508398 7 H 2.163002 3.151479 3.991386 5.578517 6.207420 8 H 2.136845 2.510065 4.616071 5.223802 5.564276 9 H 2.142955 3.028064 4.079700 5.463186 6.041945 10 O 3.604163 3.878069 1.146786 3.105959 4.228384 11 C 1.471867 2.384340 1.325099 3.625195 4.568267 12 H 2.215263 3.322442 2.010819 4.690395 5.650939 6 7 8 9 10 6 C 0.000000 7 H 1.093024 0.000000 8 H 1.088503 1.788120 0.000000 9 H 1.094368 1.766351 1.780664 0.000000 10 O 4.919321 5.118774 5.728934 5.199425 0.000000 11 C 2.496372 2.700771 3.415841 2.820478 2.468782 12 H 2.642710 2.524121 3.701211 2.760068 3.018100 11 12 11 C 0.000000 12 H 1.084650 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3488163 1.4577610 0.9046668 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.4945151958 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 308.4900902141 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.535810925 A.U. after 12 cycles Convg = 0.5475D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201568 0.000719753 0.000019974 2 8 0.000814249 0.001524813 -0.000188943 3 6 -0.000794728 0.000684732 0.000022432 4 6 0.002142671 -0.001595941 0.000087393 5 8 0.000283283 -0.001692037 -0.000028641 6 6 -0.000302669 -0.000276414 0.000008136 7 1 -0.000038449 -0.000174000 -0.000036955 8 1 0.000048556 -0.000019195 0.000121006 9 1 -0.000041906 0.000058417 -0.000081341 10 8 -0.000870184 -0.000437874 -0.000080496 11 6 -0.000946020 0.001123957 0.000133707 12 1 -0.000093236 0.000083789 0.000023728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142671 RMS 0.000710081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 8.55692 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422487 0.002428 -0.014146 2 8 0 -0.871680 -1.075281 -0.041956 3 6 0 0.570991 1.527947 0.005659 4 6 0 1.844893 -1.277912 0.009223 5 8 0 1.976728 -2.395213 0.006377 6 6 0 -2.932352 0.117976 0.017999 7 1 0 -3.287866 0.818710 -0.741855 8 1 0 -3.371026 -0.864756 -0.145198 9 1 0 -3.247520 0.498091 0.994601 10 8 0 1.677038 1.830630 0.005488 11 6 0 -0.734924 1.303565 0.006947 12 1 0 -1.320289 2.216296 0.029201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210627 0.000000 3 C 2.510289 2.976636 0.000000 4 C 3.509357 2.724601 3.081507 0.000000 5 O 4.159779 3.139743 4.167407 1.125056 0.000000 6 C 1.514622 2.381979 3.776451 4.977012 5.515009 7 H 2.162294 3.148812 3.994067 5.595101 6.213300 8 H 2.136818 2.510320 4.613815 5.234535 5.564507 9 H 2.143361 3.032254 4.076719 5.482502 6.053145 10 O 3.598577 3.865557 1.146715 3.113073 4.236457 11 C 1.471783 2.383275 1.325052 3.649587 4.586286 12 H 2.216649 3.322769 2.012790 4.714687 5.668938 6 7 8 9 10 6 C 0.000000 7 H 1.093067 0.000000 8 H 1.088500 1.788009 0.000000 9 H 1.094335 1.766269 1.780941 0.000000 10 O 4.917297 5.121794 5.724575 5.196659 0.000000 11 C 2.496885 2.704312 3.416695 2.817337 2.468878 12 H 2.646095 2.533601 3.705242 2.756527 3.022130 11 12 11 C 0.000000 12 H 1.084539 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3483376 1.4512353 0.9020831 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.2872920364 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 308.2828720646 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.536013400 A.U. after 11 cycles Convg = 0.9695D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192264 0.000689793 0.000020184 2 8 0.000792024 0.001501219 -0.000179725 3 6 -0.000779984 0.000680404 0.000021007 4 6 0.002062616 -0.001589245 0.000087706 5 8 0.000263303 -0.001574881 -0.000029208 6 6 -0.000297743 -0.000278625 0.000005606 7 1 -0.000036420 -0.000166654 -0.000033230 8 1 0.000051601 -0.000014481 0.000113621 9 1 -0.000040983 0.000052062 -0.000077528 10 8 -0.000834773 -0.000449347 -0.000083021 11 6 -0.000901223 0.001070890 0.000131659 12 1 -0.000086155 0.000078867 0.000022929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062616 RMS 0.000686280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 8.72807 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423797 0.007167 -0.013965 2 8 0 -0.867417 -1.067660 -0.042896 3 6 0 0.565520 1.532241 0.005792 4 6 0 1.858021 -1.286342 0.009807 5 8 0 1.978320 -2.404954 0.006218 6 6 0 -2.934061 0.116105 0.018123 7 1 0 -3.292311 0.808976 -0.747689 8 1 0 -3.368416 -0.869783 -0.137343 9 1 0 -3.251109 0.503174 0.991338 10 8 0 1.673245 1.828493 0.005071 11 6 0 -0.740811 1.310613 0.007808 12 1 0 -1.327063 2.222616 0.031019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210640 0.000000 3 C 2.506715 2.969034 0.000000 4 C 3.527614 2.734705 3.100804 0.000000 5 O 4.170508 3.144676 4.183003 1.125068 0.000000 6 C 1.514528 2.382444 3.775269 4.993093 5.521537 7 H 2.161618 3.146205 3.996712 5.611602 6.219106 8 H 2.136775 2.510591 4.611513 5.245075 5.564615 9 H 2.143764 3.036304 4.073933 5.501725 6.064206 10 O 3.592946 3.852916 1.146656 3.120314 4.244425 11 C 1.471704 2.382180 1.325000 3.673977 4.604250 12 H 2.218015 3.323049 2.014727 4.738987 5.686878 6 7 8 9 10 6 C 0.000000 7 H 1.093106 0.000000 8 H 1.088489 1.787889 0.000000 9 H 1.094299 1.766191 1.781206 0.000000 10 O 4.915253 5.124725 5.720080 5.194078 0.000000 11 C 2.497459 2.707871 3.417528 2.814406 2.468983 12 H 2.649527 2.543023 3.709231 2.753297 3.026195 11 12 11 C 0.000000 12 H 1.084426 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3480236 1.4446950 0.8995102 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.0830569080 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 308.0786423927 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.536209597 A.U. after 11 cycles Convg = 0.9600D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.91D-01 1.39D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.23D-01 1.26D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.16D-02 2.60D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.54D-04 3.65D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 2.25D-06 4.46D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.43D-08 5.21D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.19D-10 4.19D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 7 Test12= 1.03D-10 2.56D-07 XBig12= 9.56D-13 2.62D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 185 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183147 0.000675054 0.000019912 2 8 0.000774411 0.001468635 -0.000169326 3 6 -0.000762685 0.000693988 0.000019205 4 6 0.001994207 -0.001577093 0.000087288 5 8 0.000248313 -0.001516932 -0.000029727 6 6 -0.000263648 -0.000270765 0.000002384 7 1 -0.000033333 -0.000159143 -0.000030278 8 1 0.000047575 -0.000017551 0.000105942 9 1 -0.000041086 0.000046257 -0.000071515 10 8 -0.000820751 -0.000466034 -0.000085552 11 6 -0.000876273 0.001045654 0.000129603 12 1 -0.000083583 0.000077930 0.000022064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994207 RMS 0.000669920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 8.89921 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425029 0.011900 -0.013783 2 8 0 -0.863131 -1.060023 -0.043791 3 6 0 0.560028 1.536727 0.005915 4 6 0 1.871068 -1.294918 0.010399 5 8 0 1.979774 -2.414658 0.006050 6 6 0 -2.935638 0.114243 0.018235 7 1 0 -3.296525 0.799450 -0.753203 8 1 0 -3.365690 -0.874623 -0.129838 9 1 0 -3.254651 0.507843 0.988121 10 8 0 1.669457 1.826239 0.004635 11 6 0 -0.746682 1.317708 0.008663 12 1 0 -1.333937 2.228900 0.032784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210639 0.000000 3 C 2.503186 2.961581 0.000000 4 C 3.545788 2.744805 3.120427 0.000000 5 O 4.181060 3.149544 4.198706 1.125013 0.000000 6 C 1.514411 2.382863 3.774029 5.009014 5.527818 7 H 2.160897 3.143615 3.999106 5.627921 6.224653 8 H 2.136717 2.510893 4.609154 5.255469 5.564545 9 H 2.144129 3.040135 4.071254 5.520769 6.074923 10 O 3.587201 3.840163 1.146583 3.127667 4.252235 11 C 1.471664 2.381159 1.324941 3.698437 4.622135 12 H 2.219360 3.323332 2.016663 4.763387 5.704738 6 7 8 9 10 6 C 0.000000 7 H 1.093099 0.000000 8 H 1.088452 1.787705 0.000000 9 H 1.094244 1.766069 1.781397 0.000000 10 O 4.913046 5.127338 5.715369 5.191557 0.000000 11 C 2.497988 2.711223 3.418289 2.811606 2.469079 12 H 2.652816 2.552030 3.712994 2.750246 3.030397 11 12 11 C 0.000000 12 H 1.084306 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3478396 1.4381995 0.8969653 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 307.8844442947 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 307.8800355611 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.536399588 A.U. after 11 cycles Convg = 0.9134D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168643 0.000671468 0.000024120 2 8 0.000778940 0.001393828 -0.000160628 3 6 -0.000735875 0.000613210 0.000018666 4 6 0.001874499 -0.001341187 0.000086588 5 8 0.000253779 -0.001615647 -0.000030520 6 6 -0.000262580 -0.000278983 0.000009546 7 1 -0.000042556 -0.000132765 -0.000047625 8 1 0.000045984 -0.000033763 0.000095065 9 1 -0.000041651 0.000047725 -0.000054442 10 8 -0.000768136 -0.000431283 -0.000087648 11 6 -0.000850483 0.001033950 0.000125158 12 1 -0.000083278 0.000073446 0.000021721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874499 RMS 0.000640338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 9.07036 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426259 0.016700 -0.013585 2 8 0 -0.858711 -1.052270 -0.044687 3 6 0 0.554579 1.540999 0.006042 4 6 0 1.884011 -1.303441 0.011019 5 8 0 1.981241 -2.424321 0.005872 6 6 0 -2.937280 0.112262 0.018337 7 1 0 -3.300876 0.789803 -0.758704 8 1 0 -3.362801 -0.879649 -0.122431 9 1 0 -3.258344 0.512274 0.984910 10 8 0 1.665647 1.823979 0.004160 11 6 0 -0.752580 1.324862 0.009548 12 1 0 -1.340744 2.235292 0.034621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210692 0.000000 3 C 2.499518 2.953812 0.000000 4 C 3.563883 2.754762 3.139786 0.000000 5 O 4.191660 3.154427 4.214158 1.125101 0.000000 6 C 1.514376 2.383392 3.772866 5.024850 5.534100 7 H 2.160343 3.141214 4.001708 5.644218 6.230244 8 H 2.136700 2.511237 4.606725 5.265591 5.564285 9 H 2.144556 3.044028 4.068764 5.539775 6.085668 10 O 3.581404 3.827215 1.146539 3.135042 4.260006 11 C 1.471620 2.380117 1.324912 3.722847 4.640061 12 H 2.220763 3.323659 2.018690 4.787717 5.722622 6 7 8 9 10 6 C 0.000000 7 H 1.093187 0.000000 8 H 1.088472 1.787666 0.000000 9 H 1.094237 1.766075 1.781730 0.000000 10 O 4.910917 5.130091 5.710597 5.189232 0.000000 11 C 2.498677 2.714832 3.419143 2.809000 2.469204 12 H 2.656397 2.561429 3.717020 2.747550 3.034550 11 12 11 C 0.000000 12 H 1.084181 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3478921 1.4316760 0.8944363 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 307.6838175582 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 307.6794150912 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.536580882 A.U. after 11 cycles Convg = 0.8838D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156691 0.000632991 0.000019821 2 8 0.000737059 0.001360933 -0.000152571 3 6 -0.000686332 0.000587698 0.000018987 4 6 0.001803264 -0.001440239 0.000086797 5 8 0.000224522 -0.001364070 -0.000030083 6 6 -0.000226844 -0.000270998 -0.000002463 7 1 -0.000028407 -0.000147554 -0.000021278 8 1 0.000047357 -0.000014278 0.000092554 9 1 -0.000039237 0.000033124 -0.000066461 10 8 -0.000782578 -0.000429049 -0.000088956 11 6 -0.000813063 0.000978001 0.000122269 12 1 -0.000079048 0.000073443 0.000021385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803264 RMS 0.000612865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 9.24150 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427454 0.021497 -0.013392 2 8 0 -0.854254 -1.044479 -0.045598 3 6 0 0.549065 1.545206 0.006175 4 6 0 1.896995 -1.311978 0.011683 5 8 0 1.982709 -2.433824 0.005686 6 6 0 -2.938784 0.110209 0.018431 7 1 0 -3.305043 0.780149 -0.763981 8 1 0 -3.359791 -0.884609 -0.115224 9 1 0 -3.262027 0.516338 0.981684 10 8 0 1.661708 1.821676 0.003657 11 6 0 -0.758533 1.332004 0.010455 12 1 0 -1.347586 2.241688 0.036526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210744 0.000000 3 C 2.495736 2.945921 0.000000 4 C 3.582003 2.764817 3.159184 0.000000 5 O 4.202163 3.159314 4.229422 1.125131 0.000000 6 C 1.514267 2.383835 3.771533 5.040578 5.540159 7 H 2.159694 3.138743 4.004073 5.660376 6.235570 8 H 2.136663 2.511598 4.604117 5.275657 5.563901 9 H 2.144925 3.047758 4.066277 5.558701 6.096170 10 O 3.575452 3.814097 1.146480 3.142485 4.267590 11 C 1.471547 2.379070 1.324872 3.747328 4.657884 12 H 2.222188 3.324006 2.020716 4.812117 5.740403 6 7 8 9 10 6 C 0.000000 7 H 1.093221 0.000000 8 H 1.088473 1.787541 0.000000 9 H 1.094204 1.766010 1.781970 0.000000 10 O 4.908551 5.132511 5.705573 5.186869 0.000000 11 C 2.499268 2.718273 3.419900 2.806435 2.469290 12 H 2.659970 2.570709 3.720985 2.745039 3.038641 11 12 11 C 0.000000 12 H 1.084061 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3482615 1.4251787 0.8919543 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 307.4923111253 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 307.4879153228 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.536756073 A.U. after 11 cycles Convg = 0.9567D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143422 0.000588440 0.000018262 2 8 0.000685694 0.001349755 -0.000148502 3 6 -0.000696130 0.000668409 0.000018635 4 6 0.001771235 -0.001476756 0.000089987 5 8 0.000207260 -0.001264389 -0.000030450 6 6 -0.000220676 -0.000275218 -0.000004067 7 1 -0.000026257 -0.000139619 -0.000019225 8 1 0.000050110 -0.000010990 0.000086021 9 1 -0.000037278 0.000028342 -0.000062157 10 8 -0.000745800 -0.000458714 -0.000089240 11 6 -0.000770984 0.000922334 0.000119927 12 1 -0.000073751 0.000068407 0.000020809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771235 RMS 0.000600635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 9.41265 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428620 0.026222 -0.013212 2 8 0 -0.849982 -1.036783 -0.046500 3 6 0 0.543498 1.549891 0.006307 4 6 0 1.910034 -1.320643 0.012384 5 8 0 1.984149 -2.443307 0.005494 6 6 0 -2.940235 0.108161 0.018512 7 1 0 -3.309093 0.770813 -0.768902 8 1 0 -3.356699 -0.889428 -0.108472 9 1 0 -3.265690 0.519900 0.978589 10 8 0 1.657852 1.819261 0.003153 11 6 0 -0.764424 1.339127 0.011350 12 1 0 -1.354624 2.247898 0.038407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210749 0.000000 3 C 2.492228 2.938615 0.000000 4 C 3.600182 2.775199 3.179217 0.000000 5 O 4.212590 3.164381 4.245127 1.125129 0.000000 6 C 1.514167 2.384174 3.770296 5.056346 5.546145 7 H 2.159088 3.136319 4.006292 5.676608 6.240887 8 H 2.136581 2.511810 4.601629 5.285738 5.563469 9 H 2.145276 3.051183 4.064003 5.577568 6.106416 10 O 3.569533 3.801142 1.146453 3.150028 4.275039 11 C 1.471557 2.378154 1.324804 3.771883 4.675628 12 H 2.223507 3.324306 2.022650 4.836647 5.758115 6 7 8 9 10 6 C 0.000000 7 H 1.093244 0.000000 8 H 1.088463 1.787410 0.000000 9 H 1.094165 1.765946 1.782187 0.000000 10 O 4.906170 5.134769 5.700454 5.184696 0.000000 11 C 2.499897 2.721602 3.420630 2.804107 2.469416 12 H 2.663276 2.579434 3.724607 2.742643 3.043022 11 12 11 C 0.000000 12 H 1.083943 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3485474 1.4186362 0.8894334 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 307.2972393387 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 307.2928504077 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.536926983 A.U. after 11 cycles Convg = 0.9534D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.92D-01 1.41D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.23D-01 1.32D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.16D-02 2.78D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.52D-04 3.66D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 2.17D-06 3.84D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.35D-08 4.78D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.13D-10 4.38D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 7 Test12= 1.03D-10 2.56D-07 XBig12= 9.77D-13 3.31D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 186 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139150 0.000597236 0.000016618 2 8 0.000672971 0.001313929 -0.000143758 3 6 -0.000603135 0.000558360 0.000017004 4 6 0.001728649 -0.001415136 0.000092395 5 8 0.000195852 -0.001244215 -0.000031147 6 6 -0.000192416 -0.000261876 -0.000005071 7 1 -0.000025943 -0.000129462 -0.000020469 8 1 0.000044222 -0.000017033 0.000079210 9 1 -0.000037495 0.000025669 -0.000054189 10 8 -0.000790524 -0.000423035 -0.000089357 11 6 -0.000777986 0.000928449 0.000118662 12 1 -0.000075046 0.000067116 0.000020104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728649 RMS 0.000584039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 9.58379 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429817 0.031064 -0.013038 2 8 0 -0.845684 -1.028920 -0.047399 3 6 0 0.538058 1.554044 0.006437 4 6 0 1.923251 -1.329347 0.013130 5 8 0 1.985421 -2.452687 0.005284 6 6 0 -2.941646 0.106149 0.018581 7 1 0 -3.313060 0.761642 -0.773608 8 1 0 -3.353538 -0.894108 -0.101961 9 1 0 -3.269393 0.523192 0.975534 10 8 0 1.653872 1.816914 0.002630 11 6 0 -0.770303 1.346224 0.012260 12 1 0 -1.361358 2.254260 0.040290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210768 0.000000 3 C 2.488449 2.930759 0.000000 4 C 3.618628 2.785843 3.198867 0.000000 5 O 4.222938 3.169392 4.260135 1.125086 0.000000 6 C 1.514023 2.384490 3.768938 5.072268 5.551920 7 H 2.158428 3.133917 4.008426 5.692991 6.245997 8 H 2.136482 2.512067 4.598883 5.295959 5.562837 9 H 2.145578 3.054474 4.061833 5.596577 6.116397 10 O 3.563515 3.788015 1.146366 3.157790 4.282455 11 C 1.471476 2.377089 1.324776 3.796566 4.693164 12 H 2.224889 3.324588 2.024656 4.861238 5.775596 6 7 8 9 10 6 C 0.000000 7 H 1.093244 0.000000 8 H 1.088440 1.787249 0.000000 9 H 1.094121 1.765860 1.782363 0.000000 10 O 4.903647 5.136784 5.695150 5.182547 0.000000 11 C 2.500511 2.724874 3.421292 2.801915 2.469467 12 H 2.666864 2.588335 3.728437 2.740779 3.047015 11 12 11 C 0.000000 12 H 1.083818 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3492240 1.4121004 0.8869616 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 307.1123904857 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 307.1080089481 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.537091504 A.U. after 11 cycles Convg = 0.9752D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145534 0.000583179 0.000018938 2 8 0.000667041 0.001237071 -0.000137727 3 6 -0.000640405 0.000543232 0.000015409 4 6 0.001645725 -0.001234804 0.000094094 5 8 0.000193990 -0.001307900 -0.000032279 6 6 -0.000206567 -0.000261655 0.000001834 7 1 -0.000033701 -0.000109208 -0.000032726 8 1 0.000043886 -0.000026561 0.000070742 9 1 -0.000037875 0.000026776 -0.000042886 10 8 -0.000689130 -0.000393403 -0.000089563 11 6 -0.000727481 0.000880366 0.000114309 12 1 -0.000069948 0.000062908 0.000019855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645725 RMS 0.000556622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 9.75494 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431024 0.035881 -0.012858 2 8 0 -0.841345 -1.021057 -0.048287 3 6 0 0.532619 1.558313 0.006559 4 6 0 1.936421 -1.338071 0.013917 5 8 0 1.986713 -2.462073 0.005062 6 6 0 -2.943132 0.104047 0.018639 7 1 0 -3.317126 0.752499 -0.778211 8 1 0 -3.350297 -0.898894 -0.095661 9 1 0 -3.273215 0.526173 0.972541 10 8 0 1.649924 1.814623 0.002075 11 6 0 -0.776161 1.353311 0.013186 12 1 0 -1.368123 2.260575 0.042219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210824 0.000000 3 C 2.484767 2.923001 0.000000 4 C 3.637052 2.796489 3.218658 0.000000 5 O 4.233322 3.174473 4.275265 1.125161 0.000000 6 C 1.513972 2.384921 3.767742 5.088199 5.557744 7 H 2.157937 3.131739 4.010703 5.709441 6.251216 8 H 2.136416 2.512372 4.596232 5.306060 5.562135 9 H 2.145942 3.057778 4.059902 5.615574 6.126374 10 O 3.557581 3.774922 1.146336 3.165707 4.289937 11 C 1.471443 2.376058 1.324754 3.821209 4.710699 12 H 2.226264 3.324875 2.026638 4.885803 5.793074 6 7 8 9 10 6 C 0.000000 7 H 1.093313 0.000000 8 H 1.088456 1.787197 0.000000 9 H 1.094109 1.765867 1.782642 0.000000 10 O 4.901276 5.138925 5.689898 5.180657 0.000000 11 C 2.501291 2.728331 3.422054 2.799964 2.469579 12 H 2.670547 2.597309 3.732327 2.739165 3.051081 11 12 11 C 0.000000 12 H 1.083693 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3498539 1.4055230 0.8844573 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.9197634027 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 306.9153896027 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.537249118 A.U. after 11 cycles Convg = 0.7119D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129615 0.000544573 0.000014234 2 8 0.000628522 0.001204015 -0.000127918 3 6 -0.000583821 0.000533999 0.000014566 4 6 0.001574494 -0.001359056 0.000092652 5 8 0.000175927 -0.001082848 -0.000031263 6 6 -0.000175116 -0.000247756 -0.000008398 7 1 -0.000022028 -0.000118876 -0.000011864 8 1 0.000042963 -0.000011366 0.000068227 9 1 -0.000035702 0.000015523 -0.000050535 10 8 -0.000710950 -0.000378067 -0.000089851 11 6 -0.000697280 0.000836251 0.000111062 12 1 -0.000067394 0.000063608 0.000019089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574494 RMS 0.000535433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 9.92608 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432152 0.040679 -0.012681 2 8 0 -0.836950 -1.013184 -0.049152 3 6 0 0.527127 1.562659 0.006678 4 6 0 1.949445 -1.346961 0.014725 5 8 0 1.988024 -2.471423 0.004834 6 6 0 -2.944457 0.101913 0.018685 7 1 0 -3.320972 0.743439 -0.782608 8 1 0 -3.346956 -0.903581 -0.089576 9 1 0 -3.276958 0.528839 0.969572 10 8 0 1.645868 1.812396 0.001498 11 6 0 -0.782045 1.360405 0.014119 12 1 0 -1.374964 2.266869 0.044159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210877 0.000000 3 C 2.481042 2.915268 0.000000 4 C 3.655338 2.807042 3.238663 0.000000 5 O 4.243650 3.179600 4.290458 1.125166 0.000000 6 C 1.513869 2.385294 3.766407 5.103874 5.563418 7 H 2.157383 3.129544 4.012724 5.725627 6.256264 8 H 2.136356 2.512723 4.593487 5.315950 5.561390 9 H 2.146260 3.060927 4.057957 5.634328 6.136150 10 O 3.551533 3.761762 1.146288 3.173937 4.297463 11 C 1.471405 2.375067 1.324724 3.845890 4.728242 12 H 2.227650 3.325194 2.028613 4.910431 5.810564 6 7 8 9 10 6 C 0.000000 7 H 1.093339 0.000000 8 H 1.088459 1.787077 0.000000 9 H 1.094079 1.765821 1.782840 0.000000 10 O 4.898687 5.140719 5.684463 5.178698 0.000000 11 C 2.501969 2.731587 3.422741 2.798032 2.469660 12 H 2.674134 2.606018 3.736093 2.737649 3.055126 11 12 11 C 0.000000 12 H 1.083574 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3505764 1.3989922 0.8819743 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.7335471420 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 306.7291813873 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.537399606 A.U. after 11 cycles Convg = 0.8900D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114746 0.000507833 0.000013846 2 8 0.000593041 0.001162406 -0.000119891 3 6 -0.000535551 0.000513510 0.000014405 4 6 0.001484423 -0.001307672 0.000091637 5 8 0.000167693 -0.001031407 -0.000031364 6 6 -0.000166994 -0.000247551 -0.000009085 7 1 -0.000019589 -0.000110928 -0.000010839 8 1 0.000044891 -0.000008473 0.000062758 9 1 -0.000033338 0.000012700 -0.000046626 10 8 -0.000690054 -0.000348845 -0.000089669 11 6 -0.000665504 0.000801545 0.000106858 12 1 -0.000064273 0.000056882 0.000017971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484423 RMS 0.000510337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 10.09723 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433257 0.045493 -0.012500 2 8 0 -0.832563 -1.005266 -0.050011 3 6 0 0.521672 1.567043 0.006799 4 6 0 1.962341 -1.355992 0.015568 5 8 0 1.989347 -2.480790 0.004594 6 6 0 -2.945742 0.099724 0.018722 7 1 0 -3.324758 0.734403 -0.786871 8 1 0 -3.343470 -0.908281 -0.083676 9 1 0 -3.280739 0.531219 0.966632 10 8 0 1.641796 1.810254 0.000892 11 6 0 -0.787902 1.367515 0.015066 12 1 0 -1.381804 2.273155 0.046109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210923 0.000000 3 C 2.477344 2.907568 0.000000 4 C 3.673559 2.817587 3.258795 0.000000 5 O 4.254012 3.184860 4.305697 1.125175 0.000000 6 C 1.513780 2.385635 3.765120 5.119414 5.569054 7 H 2.156855 3.127371 4.014751 5.741697 6.261278 8 H 2.136274 2.513005 4.590723 5.325592 5.560532 9 H 2.146583 3.063970 4.056173 5.652962 6.145854 10 O 3.545491 3.748625 1.146239 3.182464 4.305097 11 C 1.471388 2.374093 1.324712 3.870572 4.745805 12 H 2.229026 3.325499 2.030605 4.935073 5.828068 6 7 8 9 10 6 C 0.000000 7 H 1.093367 0.000000 8 H 1.088460 1.786965 0.000000 9 H 1.094049 1.765784 1.783043 0.000000 10 O 4.896094 5.142439 5.678949 5.176865 0.000000 11 C 2.502715 2.734881 3.423438 2.796266 2.469747 12 H 2.677771 2.614705 3.739855 2.736358 3.059163 11 12 11 C 0.000000 12 H 1.083452 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3512879 1.3924622 0.8794801 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.5475307960 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 306.5431734522 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.537542370 A.U. after 11 cycles Convg = 0.9161D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.93D-01 1.42D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.25D-01 1.37D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.15D-02 2.89D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.49D-04 3.00D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 2.10D-06 2.63D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.30D-08 3.31D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.08D-10 3.19D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 7 Test12= 1.03D-10 2.56D-07 XBig12= 9.52D-13 2.68D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 186 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099820 0.000486502 0.000012851 2 8 0.000564317 0.001114671 -0.000111891 3 6 -0.000517374 0.000472227 0.000013310 4 6 0.001391499 -0.001257860 0.000090376 5 8 0.000159983 -0.000977042 -0.000031356 6 6 -0.000134106 -0.000232497 -0.000010751 7 1 -0.000016873 -0.000104989 -0.000008338 8 1 0.000041206 -0.000008892 0.000057667 9 1 -0.000031361 0.000009043 -0.000043374 10 8 -0.000666716 -0.000314425 -0.000088452 11 6 -0.000630292 0.000756372 0.000102621 12 1 -0.000060461 0.000056890 0.000017338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391499 RMS 0.000484448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 10.26838 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434311 0.050329 -0.012323 2 8 0 -0.828139 -0.997278 -0.050860 3 6 0 0.516233 1.571361 0.006918 4 6 0 1.975176 -1.365178 0.016454 5 8 0 1.990569 -2.490140 0.004332 6 6 0 -2.946903 0.097546 0.018752 7 1 0 -3.328358 0.725523 -0.790926 8 1 0 -3.339867 -0.912858 -0.078001 9 1 0 -3.284443 0.533326 0.963747 10 8 0 1.637650 1.808197 0.000262 11 6 0 -0.793732 1.374596 0.016022 12 1 0 -1.388563 2.279446 0.048067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210955 0.000000 3 C 2.473566 2.899755 0.000000 4 C 3.691759 2.828154 3.279003 0.000000 5 O 4.264278 3.190109 4.320817 1.125132 0.000000 6 C 1.513648 2.385927 3.763719 5.134825 5.574492 7 H 2.156276 3.125194 4.016576 5.757635 6.266092 8 H 2.136162 2.513294 4.587817 5.335091 5.559510 9 H 2.146855 3.066856 4.054402 5.671443 6.155289 10 O 3.539379 3.735427 1.146172 3.191315 4.312802 11 C 1.471336 2.373067 1.324692 3.895281 4.763261 12 H 2.230404 3.325776 2.032566 4.959740 5.845459 6 7 8 9 10 6 C 0.000000 7 H 1.093363 0.000000 8 H 1.088439 1.786810 0.000000 9 H 1.094007 1.765714 1.783188 0.000000 10 O 4.893342 5.143870 5.673266 5.174997 0.000000 11 C 2.503400 2.738027 3.424047 2.794559 2.469793 12 H 2.681412 2.623241 3.743566 2.735282 3.063058 11 12 11 C 0.000000 12 H 1.083330 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521129 1.3859845 0.8770124 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.3687689258 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 306.3644203259 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.537677283 A.U. after 11 cycles Convg = 0.8965D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106101 0.000468359 0.000015311 2 8 0.000545870 0.001033987 -0.000106014 3 6 -0.000510492 0.000454142 0.000012093 4 6 0.001301148 -0.001079459 0.000090473 5 8 0.000154127 -0.001040209 -0.000032540 6 6 -0.000144031 -0.000231712 -0.000003821 7 1 -0.000023844 -0.000086213 -0.000020744 8 1 0.000040368 -0.000018672 0.000050255 9 1 -0.000030882 0.000011690 -0.000032500 10 8 -0.000586057 -0.000273149 -0.000086690 11 6 -0.000583475 0.000711720 0.000097510 12 1 -0.000056631 0.000049516 0.000016667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301148 RMS 0.000454208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 10.43952 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435403 0.055153 -0.012140 2 8 0 -0.823749 -0.989296 -0.051706 3 6 0 0.510851 1.575761 0.007034 4 6 0 1.987996 -1.374435 0.017389 5 8 0 1.991802 -2.499552 0.004053 6 6 0 -2.948153 0.095297 0.018771 7 1 0 -3.332082 0.716684 -0.794892 8 1 0 -3.336194 -0.917531 -0.072524 9 1 0 -3.288274 0.535154 0.960931 10 8 0 1.633551 1.806303 -0.000395 11 6 0 -0.799502 1.381647 0.016994 12 1 0 -1.395290 2.285681 0.050065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211016 0.000000 3 C 2.469923 2.892079 0.000000 4 C 3.710022 2.838841 3.299351 0.000000 5 O 4.274636 3.195514 4.336057 1.125202 0.000000 6 C 1.513598 2.386295 3.762529 5.150310 5.580019 7 H 2.155856 3.123208 4.018611 5.773717 6.271063 8 H 2.136063 2.513556 4.585040 5.344516 5.558434 9 H 2.147183 3.069733 4.052917 5.689976 6.164759 10 O 3.533432 3.722409 1.146150 3.200475 4.320734 11 C 1.471328 2.372062 1.324690 3.919966 4.780716 12 H 2.231755 3.326032 2.034505 4.984389 5.862845 6 7 8 9 10 6 C 0.000000 7 H 1.093421 0.000000 8 H 1.088454 1.786754 0.000000 9 H 1.093993 1.765726 1.783430 0.000000 10 O 4.890800 5.145484 5.667701 5.173425 0.000000 11 C 2.504277 2.741404 3.424769 2.793126 2.469895 12 H 2.685172 2.631895 3.747360 2.734486 3.066957 11 12 11 C 0.000000 12 H 1.083206 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3527592 1.3794538 0.8744890 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.1803826237 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 306.1760431390 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.537804312 A.U. after 11 cycles Convg = 0.8636D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084149 0.000428384 0.000010436 2 8 0.000499273 0.000996256 -0.000097167 3 6 -0.000455577 0.000423041 0.000010859 4 6 0.001212677 -0.001180266 0.000087226 5 8 0.000146408 -0.000829291 -0.000030660 6 6 -0.000110355 -0.000212127 -0.000012182 7 1 -0.000012547 -0.000093018 -0.000003020 8 1 0.000037989 -0.000005505 0.000047938 9 1 -0.000028565 0.000002838 -0.000037969 10 8 -0.000602565 -0.000243863 -0.000084498 11 6 -0.000549033 0.000662319 0.000093131 12 1 -0.000053555 0.000051232 0.000015907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212677 RMS 0.000430319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 10.61067 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436417 0.059976 -0.011960 2 8 0 -0.819304 -0.981278 -0.052541 3 6 0 0.505424 1.580141 0.007146 4 6 0 2.000616 -1.383878 0.018355 5 8 0 1.993101 -2.508968 0.003764 6 6 0 -2.949231 0.093047 0.018782 7 1 0 -3.335558 0.707940 -0.798700 8 1 0 -3.332427 -0.922093 -0.067220 9 1 0 -3.292003 0.536761 0.958137 10 8 0 1.629317 1.804547 -0.001075 11 6 0 -0.805294 1.388681 0.017976 12 1 0 -1.402024 2.291918 0.052089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211068 0.000000 3 C 2.466174 2.884326 0.000000 4 C 3.728113 2.849396 3.319810 0.000000 5 O 4.285011 3.201035 4.351323 1.125210 0.000000 6 C 1.513488 2.386599 3.761147 5.165491 5.585459 7 H 2.155355 3.121178 4.020357 5.789477 6.275911 8 H 2.135969 2.513863 4.582118 5.353683 5.557379 9 H 2.147466 3.072484 4.051355 5.708228 6.174109 10 O 3.527375 3.709341 1.146107 3.210030 4.328830 11 C 1.471282 2.371050 1.324672 3.944644 4.798217 12 H 2.233126 3.326308 2.036419 5.009049 5.880282 6 7 8 9 10 6 C 0.000000 7 H 1.093444 0.000000 8 H 1.088459 1.786640 0.000000 9 H 1.093966 1.765694 1.783604 0.000000 10 O 4.888019 5.146721 5.661965 5.171727 0.000000 11 C 2.505022 2.744559 3.425396 2.791665 2.469947 12 H 2.688865 2.640338 3.751074 2.733774 3.070730 11 12 11 C 0.000000 12 H 1.083091 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3535076 1.3729643 0.8719861 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.9995174634 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.9951874014 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.537923652 A.U. after 11 cycles Convg = 0.9120D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079059 0.000393416 0.000009852 2 8 0.000469525 0.000936751 -0.000089999 3 6 -0.000422973 0.000418470 0.000010092 4 6 0.001126923 -0.001125960 0.000085722 5 8 0.000139104 -0.000777150 -0.000030568 6 6 -0.000107297 -0.000206159 -0.000011998 7 1 -0.000011144 -0.000085233 -0.000002292 8 1 0.000039181 -0.000001780 0.000043519 9 1 -0.000025511 0.000000948 -0.000035056 10 8 -0.000568374 -0.000214435 -0.000082337 11 6 -0.000511444 0.000617290 0.000088298 12 1 -0.000048932 0.000043844 0.000014769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126923 RMS 0.000404429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17115 NET REACTION COORDINATE UP TO THIS POINT = 10.78182 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437399 0.064759 -0.011782 2 8 0 -0.814862 -0.973281 -0.053365 3 6 0 0.500005 1.584658 0.007253 4 6 0 2.013129 -1.393479 0.019371 5 8 0 1.994405 -2.518432 0.003456 6 6 0 -2.950261 0.090758 0.018785 7 1 0 -3.338956 0.699301 -0.802348 8 1 0 -3.328571 -0.926631 -0.062126 9 1 0 -3.295702 0.538083 0.955412 10 8 0 1.625055 1.802966 -0.001779 11 6 0 -0.811052 1.395683 0.018965 12 1 0 -1.408797 2.298067 0.054118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211119 0.000000 3 C 2.462517 2.876735 0.000000 4 C 3.746141 2.859963 3.340508 0.000000 5 O 4.295391 3.206665 4.366760 1.125221 0.000000 6 C 1.513394 2.386905 3.759815 5.180559 5.590870 7 H 2.154892 3.119224 4.022056 5.805150 6.280754 8 H 2.135865 2.514157 4.579233 5.362680 5.556276 9 H 2.147741 3.075129 4.049903 5.726324 6.183344 10 O 3.521376 3.696404 1.146070 3.219986 4.337157 11 C 1.471263 2.370071 1.324658 3.969310 4.815717 12 H 2.234464 3.326565 2.038302 5.033716 5.897713 6 7 8 9 10 6 C 0.000000 7 H 1.093466 0.000000 8 H 1.088460 1.786530 0.000000 9 H 1.093937 1.765668 1.783774 0.000000 10 O 4.885242 5.147853 5.656213 5.170106 0.000000 11 C 2.505802 2.747691 3.426021 2.790322 2.470005 12 H 2.692503 2.648604 3.754693 2.733182 3.074493 11 12 11 C 0.000000 12 H 1.082974 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3541242 1.3664813 0.8694578 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.8168849454 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.8125646080 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538035554 A.U. after 11 cycles Convg = 0.9387D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.93D-01 1.43D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.26D-01 1.41D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.13D-02 2.95D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.43D-04 3.65D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 2.03D-06 2.79D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 17 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.29D-08 3.39D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.05D-10 3.28D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 7 Test12= 1.03D-10 2.56D-07 XBig12= 8.47D-13 2.83D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 187 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057935 0.000365886 0.000008720 2 8 0.000440708 0.000877312 -0.000082839 3 6 -0.000396534 0.000399586 0.000008980 4 6 0.001036330 -0.001085544 0.000083969 5 8 0.000129075 -0.000720500 -0.000030481 6 6 -0.000075488 -0.000190723 -0.000012471 7 1 -0.000007906 -0.000079396 -0.000000955 8 1 0.000034458 -0.000003467 0.000039004 9 1 -0.000023493 -0.000001058 -0.000031212 10 8 -0.000549901 -0.000183779 -0.000079721 11 6 -0.000482623 0.000578039 0.000083056 12 1 -0.000046691 0.000043644 0.000013949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085544 RMS 0.000379868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 10.95296 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438249 0.069503 -0.011608 2 8 0 -0.810342 -0.965299 -0.054174 3 6 0 0.494580 1.589302 0.007356 4 6 0 2.025460 -1.403295 0.020449 5 8 0 1.995550 -2.527943 0.003114 6 6 0 -2.951094 0.088459 0.018786 7 1 0 -3.342069 0.690844 -0.805796 8 1 0 -3.324574 -0.931069 -0.057278 9 1 0 -3.299224 0.539120 0.952771 10 8 0 1.620723 1.801568 -0.002507 11 6 0 -0.816783 1.402675 0.019952 12 1 0 -1.415633 2.304146 0.056129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211154 0.000000 3 C 2.458857 2.869249 0.000000 4 C 3.763966 2.870397 3.361458 0.000000 5 O 4.305568 3.212191 4.382309 1.125179 0.000000 6 C 1.513269 2.387163 3.758368 5.195326 5.595989 7 H 2.154375 3.117272 4.023471 5.820521 6.285309 8 H 2.135756 2.514468 4.576285 5.371397 5.554942 9 H 2.147975 3.077621 4.048412 5.744080 6.192202 10 O 3.515315 3.683517 1.146015 3.230400 4.345710 11 C 1.471245 2.369142 1.324637 3.993972 4.833142 12 H 2.235784 3.326832 2.040170 5.058410 5.915071 6 7 8 9 10 6 C 0.000000 7 H 1.093464 0.000000 8 H 1.088444 1.786389 0.000000 9 H 1.093901 1.765620 1.783900 0.000000 10 O 4.882285 5.148619 5.650333 5.168385 0.000000 11 C 2.506481 2.750569 3.426564 2.788976 2.470032 12 H 2.695979 2.656466 3.758129 2.732617 3.078226 11 12 11 C 0.000000 12 H 1.082857 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3546505 1.3601073 0.8669515 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.6398973034 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.6355868925 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538139900 A.U. after 11 cycles Convg = 0.9693D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068957 0.000350402 0.000010913 2 8 0.000420845 0.000795015 -0.000077429 3 6 -0.000379070 0.000374296 0.000008065 4 6 0.000959580 -0.000903563 0.000084509 5 8 0.000116340 -0.000791765 -0.000032356 6 6 -0.000089175 -0.000190376 -0.000006137 7 1 -0.000014990 -0.000063436 -0.000011146 8 1 0.000034444 -0.000011185 0.000033119 9 1 -0.000022798 0.000001822 -0.000022789 10 8 -0.000474193 -0.000132261 -0.000076747 11 6 -0.000439065 0.000535989 0.000077010 12 1 -0.000042961 0.000035063 0.000012989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959580 RMS 0.000349684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 11.12410 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439167 0.074216 -0.011434 2 8 0 -0.805926 -0.957367 -0.054982 3 6 0 0.489252 1.594015 0.007453 4 6 0 2.037846 -1.413225 0.021602 5 8 0 1.996702 -2.537563 0.002744 6 6 0 -2.952046 0.086094 0.018780 7 1 0 -3.345358 0.682457 -0.809126 8 1 0 -3.320540 -0.935596 -0.052637 9 1 0 -3.302884 0.539865 0.950226 10 8 0 1.616443 1.800508 -0.003262 11 6 0 -0.822418 1.409583 0.020946 12 1 0 -1.422373 2.310133 0.058165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211221 0.000000 3 C 2.455391 2.861981 0.000000 4 C 3.781957 2.881096 3.382578 0.000000 5 O 4.315877 3.217931 4.397995 1.125249 0.000000 6 C 1.513227 2.387484 3.757192 5.210277 5.601245 7 H 2.154027 3.115521 4.025167 5.836170 6.290093 8 H 2.135645 2.514709 4.573517 5.380143 5.553596 9 H 2.148268 3.080089 4.047265 5.761970 6.201121 10 O 3.509545 3.671025 1.145999 3.241339 4.354710 11 C 1.471269 2.368225 1.324642 4.018626 4.850539 12 H 2.237063 3.327066 2.041986 5.083094 5.932394 6 7 8 9 10 6 C 0.000000 7 H 1.093513 0.000000 8 H 1.088457 1.786334 0.000000 9 H 1.093887 1.765632 1.784106 0.000000 10 O 4.879631 5.149653 5.644689 5.167024 0.000000 11 C 2.507378 2.753717 3.427229 2.787953 2.470112 12 H 2.699593 2.664469 3.761659 2.732388 3.081865 11 12 11 C 0.000000 12 H 1.082738 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3548109 1.3536632 0.8643584 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.4499952341 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.4456951845 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538236674 A.U. after 11 cycles Convg = 0.9126D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041471 0.000308423 0.000006184 2 8 0.000367183 0.000751930 -0.000069638 3 6 -0.000338120 0.000360406 0.000006607 4 6 0.000873352 -0.001003625 0.000080727 5 8 0.000111236 -0.000590511 -0.000029889 6 6 -0.000052753 -0.000169252 -0.000012507 7 1 -0.000004358 -0.000068391 0.000003086 8 1 0.000031022 -0.000000203 0.000031050 9 1 -0.000019549 -0.000005558 -0.000026492 10 8 -0.000479684 -0.000106759 -0.000072874 11 6 -0.000406197 0.000486105 0.000071504 12 1 -0.000040660 0.000037436 0.000012242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003625 RMS 0.000328315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 11.29525 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439945 0.078880 -0.011267 2 8 0 -0.801477 -0.949493 -0.055782 3 6 0 0.483863 1.598877 0.007541 4 6 0 2.049963 -1.423391 0.022811 5 8 0 1.997873 -2.547254 0.002356 6 6 0 -2.952759 0.083747 0.018772 7 1 0 -3.348316 0.674250 -0.812282 8 1 0 -3.316400 -0.939986 -0.048199 9 1 0 -3.306320 0.540394 0.947750 10 8 0 1.612044 1.799668 -0.004034 11 6 0 -0.828061 1.416472 0.021936 12 1 0 -1.429225 2.316042 0.060206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211270 0.000000 3 C 2.451894 2.854873 0.000000 4 C 3.799663 2.891620 3.403969 0.000000 5 O 4.326126 3.223753 4.413916 1.125256 0.000000 6 C 1.513120 2.387710 3.755811 5.224817 5.606354 7 H 2.153594 3.113715 4.026492 5.851400 6.294717 8 H 2.135541 2.514952 4.570660 5.388560 5.552240 9 H 2.148502 3.082381 4.045969 5.779423 6.209815 10 O 3.503685 3.658641 1.145968 3.252784 4.364017 11 C 1.471278 2.367390 1.324622 4.043247 4.867999 12 H 2.238329 3.327347 2.043773 5.107789 5.949790 6 7 8 9 10 6 C 0.000000 7 H 1.093530 0.000000 8 H 1.088462 1.786225 0.000000 9 H 1.093861 1.765614 1.784249 0.000000 10 O 4.876714 5.150243 5.638903 5.165459 0.000000 11 C 2.508089 2.756538 3.427776 2.786828 2.470147 12 H 2.702964 2.672008 3.764957 2.732059 3.085464 11 12 11 C 0.000000 12 H 1.082631 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3549051 1.3472910 0.8617766 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.2659627706 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.2616732864 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538326118 A.U. after 11 cycles Convg = 0.8998D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037414 0.000279356 0.000005532 2 8 0.000340066 0.000695267 -0.000064193 3 6 -0.000291486 0.000318242 0.000006067 4 6 0.000793323 -0.000936052 0.000079397 5 8 0.000100761 -0.000546849 -0.000029766 6 6 -0.000052874 -0.000162283 -0.000011446 7 1 -0.000003576 -0.000060578 0.000003133 8 1 0.000031622 0.000002486 0.000027388 9 1 -0.000017189 -0.000005669 -0.000023485 10 8 -0.000452557 -0.000059379 -0.000069324 11 6 -0.000374157 0.000445359 0.000065776 12 1 -0.000036518 0.000030100 0.000010922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936052 RMS 0.000302058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 11.46639 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440710 0.083507 -0.011106 2 8 0 -0.797036 -0.941635 -0.056595 3 6 0 0.478540 1.603708 0.007624 4 6 0 2.061984 -1.433752 0.024117 5 8 0 1.999020 -2.557044 0.001934 6 6 0 -2.953440 0.081357 0.018763 7 1 0 -3.351220 0.666133 -0.815299 8 1 0 -3.312187 -0.944374 -0.043945 9 1 0 -3.309736 0.540670 0.945349 10 8 0 1.607592 1.799258 -0.004837 11 6 0 -0.833637 1.423256 0.022936 12 1 0 -1.435971 2.321868 0.062264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211323 0.000000 3 C 2.448445 2.847804 0.000000 4 C 3.817353 2.902187 3.425454 0.000000 5 O 4.336407 3.229690 4.429870 1.125274 0.000000 6 C 1.513026 2.387943 3.754485 5.239281 5.611444 7 H 2.153190 3.111978 4.027816 5.866593 6.299350 8 H 2.135426 2.515185 4.567821 5.396836 5.550832 9 H 2.148735 3.084605 4.044801 5.796757 6.218421 10 O 3.497997 3.646561 1.145929 3.264915 4.373858 11 C 1.471266 2.366511 1.324615 4.067815 4.885404 12 H 2.239568 3.327585 2.045505 5.132429 5.967126 6 7 8 9 10 6 C 0.000000 7 H 1.093549 0.000000 8 H 1.088465 1.786125 0.000000 9 H 1.093836 1.765599 1.784394 0.000000 10 O 4.873884 5.150789 5.633229 5.164011 0.000000 11 C 2.508839 2.759365 3.428316 2.785834 2.470171 12 H 2.706380 2.679506 3.768262 2.731941 3.088834 11 12 11 C 0.000000 12 H 1.082523 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3547301 1.3409333 0.8591564 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.0796901899 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.0754116612 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538407828 A.U. after 11 cycles Convg = 0.8140D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.94D-01 1.43D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.27D-01 1.44D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.12D-02 2.99D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.35D-04 3.63D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 1.96D-06 2.82D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.28D-08 2.64D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.05D-10 2.41D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 185 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022329 0.000249658 0.000004046 2 8 0.000308177 0.000631878 -0.000058791 3 6 -0.000284070 0.000291458 0.000004826 4 6 0.000707672 -0.000894994 0.000077129 5 8 0.000091141 -0.000475137 -0.000028898 6 6 -0.000026102 -0.000145069 -0.000011108 7 1 -0.000001001 -0.000055641 0.000004383 8 1 0.000026690 0.000001580 0.000023914 9 1 -0.000014609 -0.000007284 -0.000020737 10 8 -0.000411499 -0.000023785 -0.000065124 11 6 -0.000340576 0.000397568 0.000060219 12 1 -0.000033494 0.000029768 0.000010141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894994 RMS 0.000276373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 11.63753 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441358 0.088041 -0.010957 2 8 0 -0.792546 -0.933855 -0.057415 3 6 0 0.473221 1.608652 0.007697 4 6 0 2.073896 -1.444340 0.025536 5 8 0 1.999981 -2.566886 0.001460 6 6 0 -2.953935 0.078942 0.018759 7 1 0 -3.353867 0.658237 -0.818091 8 1 0 -3.307879 -0.948680 -0.039954 9 1 0 -3.312940 0.540631 0.943080 10 8 0 1.603069 1.799237 -0.005660 11 6 0 -0.839165 1.429941 0.023929 12 1 0 -1.442742 2.327545 0.064311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211358 0.000000 3 C 2.445040 2.840907 0.000000 4 C 3.834910 2.912725 3.447207 0.000000 5 O 4.346448 3.235500 4.445914 1.125235 0.000000 6 C 1.512896 2.388129 3.753070 5.253524 5.616225 7 H 2.152737 3.110265 4.028873 5.881594 6.303711 8 H 2.135306 2.515437 4.564968 5.404948 5.549205 9 H 2.148916 3.086662 4.043590 5.813776 6.226591 10 O 3.492385 3.634755 1.145887 3.277719 4.384132 11 C 1.471240 2.365654 1.324597 4.092360 4.902640 12 H 2.240769 3.327808 2.047175 5.157069 5.984292 6 7 8 9 10 6 C 0.000000 7 H 1.093548 0.000000 8 H 1.088453 1.785999 0.000000 9 H 1.093805 1.765567 1.784497 0.000000 10 O 4.870965 5.151033 5.627578 5.162493 0.000000 11 C 2.509477 2.761929 3.428770 2.784828 2.470174 12 H 2.709612 2.686564 3.771374 2.731837 3.092082 11 12 11 C 0.000000 12 H 1.082419 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3543021 1.3346829 0.8565386 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 304.8967996128 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 304.8925322670 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538482126 A.U. after 11 cycles Convg = 0.9358D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038796 0.000227115 0.000005384 2 8 0.000281328 0.000546692 -0.000054426 3 6 -0.000255498 0.000291290 0.000003812 4 6 0.000648373 -0.000726541 0.000076750 5 8 0.000077708 -0.000538101 -0.000030577 6 6 -0.000048544 -0.000142393 -0.000005144 7 1 -0.000007615 -0.000042286 -0.000003781 8 1 0.000026733 -0.000004342 0.000019253 9 1 -0.000015102 -0.000003642 -0.000013747 10 8 -0.000343671 0.000015915 -0.000060679 11 6 -0.000296007 0.000355381 0.000053965 12 1 -0.000028911 0.000020913 0.000009191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726541 RMS 0.000247273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 11.80867 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442108 0.092467 -0.010812 2 8 0 -0.788330 -0.926282 -0.058231 3 6 0 0.468044 1.613797 0.007756 4 6 0 2.085924 -1.455135 0.027042 5 8 0 2.001009 -2.576921 0.000949 6 6 0 -2.954597 0.076531 0.018761 7 1 0 -3.356698 0.650542 -0.820735 8 1 0 -3.303665 -0.952976 -0.036190 9 1 0 -3.316285 0.540371 0.940941 10 8 0 1.598632 1.799810 -0.006503 11 6 0 -0.844526 1.436456 0.024912 12 1 0 -1.449397 2.333017 0.066361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211414 0.000000 3 C 2.442021 2.834578 0.000000 4 C 3.852728 2.923747 3.469330 0.000000 5 O 4.356699 3.241685 4.462302 1.125297 0.000000 6 C 1.512862 2.388362 3.752036 5.268104 5.621313 7 H 2.152459 3.108746 4.030249 5.897011 6.308463 8 H 2.135179 2.515572 4.562459 5.413301 5.547805 9 H 2.149184 3.088685 4.042799 5.831048 6.234959 10 O 3.487283 3.623789 1.145877 3.291390 4.395195 11 C 1.471287 2.364869 1.324607 4.116897 4.919841 12 H 2.241890 3.327997 2.048729 5.181712 6.001422 6 7 8 9 10 6 C 0.000000 7 H 1.093585 0.000000 8 H 1.088463 1.785943 0.000000 9 H 1.093792 1.765581 1.784665 0.000000 10 O 4.868493 5.151611 5.622386 5.161420 0.000000 11 C 2.510345 2.764740 3.429356 2.784182 2.470230 12 H 2.712862 2.693596 3.774463 2.731984 3.095174 11 12 11 C 0.000000 12 H 1.082316 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3531671 1.3283091 0.8537696 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 304.6936956245 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 304.6894399582 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538549299 A.U. after 11 cycles Convg = 0.9457D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012192 0.000189545 0.000001700 2 8 0.000223285 0.000504949 -0.000046406 3 6 -0.000211381 0.000256447 0.000002332 4 6 0.000560383 -0.000819634 0.000068867 5 8 0.000084403 -0.000343647 -0.000026250 6 6 -0.000014254 -0.000117125 -0.000008977 7 1 0.000000695 -0.000044470 0.000006597 8 1 0.000021873 0.000004096 0.000017639 9 1 -0.000010812 -0.000009013 -0.000016379 10 8 -0.000345921 0.000047773 -0.000055534 11 6 -0.000268643 0.000307857 0.000048092 12 1 -0.000027436 0.000023222 0.000008319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819634 RMS 0.000228700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 11.97980 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442733 0.096825 -0.010673 2 8 0 -0.784161 -0.918827 -0.059026 3 6 0 0.462869 1.619043 0.007800 4 6 0 2.097529 -1.466282 0.028583 5 8 0 2.002170 -2.587171 0.000419 6 6 0 -2.955036 0.074215 0.018780 7 1 0 -3.359221 0.643183 -0.823160 8 1 0 -3.299435 -0.957051 -0.032643 9 1 0 -3.319339 0.539963 0.938940 10 8 0 1.594087 1.800914 -0.007364 11 6 0 -0.849839 1.442873 0.025880 12 1 0 -1.456065 2.338362 0.068394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211448 0.000000 3 C 2.439018 2.828486 0.000000 4 C 3.870181 2.934539 3.491672 0.000000 5 O 4.367072 3.248160 4.479033 1.125290 0.000000 6 C 1.512759 2.388490 3.750825 5.282200 5.626474 7 H 2.152108 3.107204 4.031274 5.911973 6.313318 8 H 2.135059 2.515703 4.559915 5.421281 5.546657 9 H 2.149369 3.090491 4.041847 5.847754 6.243256 10 O 3.482271 3.613271 1.145845 3.305952 4.407027 11 C 1.471294 2.364139 1.324599 4.141276 4.937192 12 H 2.242971 3.328209 2.050219 5.206240 6.018712 6 7 8 9 10 6 C 0.000000 7 H 1.093597 0.000000 8 H 1.088468 1.785844 0.000000 9 H 1.093769 1.765571 1.784775 0.000000 10 O 4.865871 5.151808 5.617256 5.160159 0.000000 11 C 2.511002 2.767196 3.429808 2.783407 2.470237 12 H 2.715832 2.700093 3.777297 2.732010 3.098067 11 12 11 C 0.000000 12 H 1.082228 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3517298 1.3219667 0.8509668 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 304.4930142421 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 304.4887705451 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538609188 A.U. after 11 cycles Convg = 0.9463D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016538 0.000160041 0.000001710 2 8 0.000197242 0.000440395 -0.000041466 3 6 -0.000189362 0.000237276 0.000001749 4 6 0.000482421 -0.000713153 0.000064924 5 8 0.000077581 -0.000324716 -0.000025892 6 6 -0.000020891 -0.000105147 -0.000006755 7 1 0.000000911 -0.000036869 0.000006034 8 1 0.000021658 0.000006572 0.000014656 9 1 -0.000009719 -0.000007433 -0.000013122 10 8 -0.000288567 0.000058312 -0.000050682 11 6 -0.000232357 0.000268659 0.000041928 12 1 -0.000022378 0.000016062 0.000006916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713153 RMS 0.000200155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 12.15094 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443362 0.101175 -0.010535 2 8 0 -0.780058 -0.911389 -0.059846 3 6 0 0.457748 1.624373 0.007827 4 6 0 2.108931 -1.477590 0.030267 5 8 0 2.003416 -2.597523 -0.000179 6 6 0 -2.955472 0.071948 0.018833 7 1 0 -3.361714 0.636064 -0.825396 8 1 0 -3.295208 -0.961025 -0.029277 9 1 0 -3.322360 0.539389 0.937079 10 8 0 1.589581 1.802164 -0.008267 11 6 0 -0.855090 1.449265 0.026850 12 1 0 -1.462697 2.343656 0.070433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211482 0.000000 3 C 2.436122 2.822558 0.000000 4 C 3.887538 2.945329 3.514127 0.000000 5 O 4.377598 3.254895 4.495950 1.125305 0.000000 6 C 1.512677 2.388633 3.749695 5.296166 5.631786 7 H 2.151785 3.105741 4.032283 5.926859 6.318362 8 H 2.134936 2.515825 4.557448 5.429098 5.545664 9 H 2.149567 3.092235 4.041029 5.864251 6.251605 10 O 3.477373 3.602947 1.145826 3.320843 4.419115 11 C 1.471329 2.363436 1.324601 4.165563 4.954622 12 H 2.244025 3.328406 2.051681 5.230685 6.036073 6 7 8 9 10 6 C 0.000000 7 H 1.093610 0.000000 8 H 1.088471 1.785756 0.000000 9 H 1.093748 1.765564 1.784888 0.000000 10 O 4.863321 5.151972 5.612203 5.159016 0.000000 11 C 2.511706 2.769618 3.430280 2.782771 2.470261 12 H 2.718767 2.706408 3.780073 2.732178 3.100937 11 12 11 C 0.000000 12 H 1.082137 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3501978 1.3155823 0.8481283 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 304.2888235494 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 304.2845921566 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538661222 A.U. after 12 cycles Convg = 0.5732D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.94D-01 1.44D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.28D-01 1.48D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.10D-02 3.02D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.27D-04 3.59D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 1.86D-06 2.69D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 17 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.25D-08 2.40D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 1.02D-10 2.28D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 185 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001717 0.000139681 0.000000947 2 8 0.000176269 0.000377654 -0.000037859 3 6 -0.000175513 0.000200682 0.000001045 4 6 0.000400088 -0.000648902 0.000062216 5 8 0.000069965 -0.000259715 -0.000024735 6 6 0.000001852 -0.000081508 -0.000005491 7 1 0.000002413 -0.000031888 0.000006407 8 1 0.000016387 0.000005305 0.000012103 9 1 -0.000006816 -0.000007734 -0.000010749 10 8 -0.000262409 0.000062242 -0.000045863 11 6 -0.000200204 0.000226899 0.000035835 12 1 -0.000020314 0.000017284 0.000006145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648902 RMS 0.000174844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17114 NET REACTION COORDINATE UP TO THIS POINT = 12.32209 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443802 0.105425 -0.010424 2 8 0 -0.775780 -0.904019 -0.060740 3 6 0 0.452619 1.629808 0.007831 4 6 0 2.120067 -1.489092 0.032242 5 8 0 2.004366 -2.607914 -0.000901 6 6 0 -2.955658 0.069686 0.018933 7 1 0 -3.363919 0.629304 -0.827313 8 1 0 -3.290890 -0.964885 -0.026200 9 1 0 -3.325008 0.538493 0.935466 10 8 0 1.585009 1.803735 -0.009219 11 6 0 -0.860297 1.455569 0.027812 12 1 0 -1.469382 2.348794 0.072481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211512 0.000000 3 C 2.433205 2.816726 0.000000 4 C 3.904544 2.955823 3.536738 0.000000 5 O 4.387729 3.261296 4.512902 1.125277 0.000000 6 C 1.512563 2.388789 3.748393 5.309703 5.636646 7 H 2.151420 3.104380 4.032919 5.941426 6.323055 8 H 2.134841 2.516083 4.554936 5.436604 5.544359 9 H 2.149696 3.093837 4.040042 5.880116 6.259305 10 O 3.472456 3.592758 1.145797 3.336273 4.431543 11 C 1.471335 2.362761 1.324578 4.189704 4.971822 12 H 2.245046 3.328607 2.053097 5.255010 6.053203 6 7 8 9 10 6 C 0.000000 7 H 1.093609 0.000000 8 H 1.088464 1.785652 0.000000 9 H 1.093724 1.765545 1.784968 0.000000 10 O 4.860594 5.151743 5.607133 5.157668 0.000000 11 C 2.512227 2.771655 3.430640 2.782025 2.470246 12 H 2.721436 2.712111 3.782604 2.732267 3.103719 11 12 11 C 0.000000 12 H 1.082050 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3485312 1.3093747 0.8453406 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 304.0922776406 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 304.0880586357 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538706265 A.U. after 11 cycles Convg = 0.9340D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017573 0.000120151 0.000001274 2 8 0.000149528 0.000308043 -0.000036495 3 6 -0.000137407 0.000184360 -0.000000443 4 6 0.000349405 -0.000509799 0.000065697 5 8 0.000057245 -0.000294267 -0.000026767 6 6 -0.000024108 -0.000083736 -0.000000527 7 1 -0.000003133 -0.000021930 0.000000904 8 1 0.000017335 0.000001861 0.000008849 9 1 -0.000007403 -0.000004647 -0.000006011 10 8 -0.000206136 0.000099853 -0.000041935 11 6 -0.000162500 0.000191940 0.000030244 12 1 -0.000015251 0.000008171 0.000005211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509799 RMS 0.000148171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17112 NET REACTION COORDINATE UP TO THIS POINT = 12.49321 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444359 0.109432 -0.010355 2 8 0 -0.771917 -0.897071 -0.061730 3 6 0 0.447720 1.635441 0.007788 4 6 0 2.131163 -1.500900 0.034601 5 8 0 2.005518 -2.618604 -0.001723 6 6 0 -2.956037 0.067443 0.019072 7 1 0 -3.366341 0.622903 -0.828956 8 1 0 -3.286799 -0.968682 -0.023409 9 1 0 -3.327719 0.537320 0.934099 10 8 0 1.580524 1.806522 -0.010229 11 6 0 -0.865225 1.461495 0.028747 12 1 0 -1.475811 2.353539 0.074559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211555 0.000000 3 C 2.430843 2.811755 0.000000 4 C 3.921677 2.966777 3.559682 0.000000 5 O 4.398171 3.268245 4.530312 1.125330 0.000000 6 C 1.512548 2.388974 3.747574 5.323491 5.642013 7 H 2.151226 3.103223 4.033911 5.956410 6.328393 8 H 2.134733 2.516193 4.552919 5.444349 5.543585 9 H 2.149913 3.095364 4.039538 5.896002 6.267300 10 O 3.468434 3.584138 1.145791 3.353245 4.445496 11 C 1.471394 2.362145 1.324584 4.213569 4.988918 12 H 2.245934 3.328740 2.054288 5.279069 6.070230 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 H 1.088469 1.785602 0.000000 9 H 1.093713 1.765553 1.785089 0.000000 10 O 4.858564 5.151965 5.602925 5.156886 0.000000 11 C 2.512960 2.773891 3.431108 2.781661 2.470273 12 H 2.724038 2.717636 3.785027 2.732586 3.106059 11 12 11 C 0.000000 12 H 1.081969 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3456115 1.3030505 0.8423384 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.8693225713 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.8651165670 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538745173 A.U. after 11 cycles Convg = 0.9838D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008174 0.000088063 -0.000002349 2 8 0.000101850 0.000269661 -0.000033153 3 6 -0.000116078 0.000148697 -0.000001605 4 6 0.000269750 -0.000574222 0.000061669 5 8 0.000067211 -0.000126532 -0.000022698 6 6 0.000009479 -0.000060654 -0.000002302 7 1 0.000003362 -0.000022730 0.000007185 8 1 0.000011893 0.000006232 0.000007473 9 1 -0.000003920 -0.000007725 -0.000006620 10 8 -0.000193684 0.000117195 -0.000037607 11 6 -0.000143366 0.000150873 0.000025325 12 1 -0.000014671 0.000011142 0.000004683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574222 RMS 0.000135055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17111 NET REACTION COORDINATE UP TO THIS POINT = 12.66432 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444740 0.113247 -0.010330 2 8 0 -0.768094 -0.890401 -0.062832 3 6 0 0.442845 1.641225 0.007707 4 6 0 2.141577 -1.513015 0.037297 5 8 0 2.006857 -2.629531 -0.002639 6 6 0 -2.956154 0.065275 0.019273 7 1 0 -3.368431 0.616972 -0.830259 8 1 0 -3.282748 -0.972267 -0.020902 9 1 0 -3.329988 0.535920 0.933007 10 8 0 1.575938 1.810142 -0.011298 11 6 0 -0.870059 1.467199 0.029671 12 1 0 -1.482266 2.357994 0.076687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211575 0.000000 3 C 2.428584 2.807219 0.000000 4 C 3.938104 2.977223 3.582708 0.000000 5 O 4.408674 3.275446 4.548142 1.125323 0.000000 6 C 1.512465 2.389072 3.746592 5.336496 5.647471 7 H 2.150956 3.102075 4.034489 5.970736 6.333913 8 H 2.134649 2.516336 4.550956 5.451523 5.543174 9 H 2.150046 3.096673 4.038830 5.910876 6.275143 10 O 3.464672 3.576321 1.145772 3.371303 4.460545 11 C 1.471409 2.361616 1.324569 4.236942 5.006084 12 H 2.246747 3.328901 2.055376 5.302688 6.087337 6 7 8 9 10 6 C 0.000000 7 H 1.093639 0.000000 8 H 1.088471 1.785520 0.000000 9 H 1.093695 1.765546 1.785161 0.000000 10 O 4.856476 5.151809 5.598993 5.155915 0.000000 11 C 2.513423 2.775649 3.431417 2.781106 2.470261 12 H 2.726208 2.722375 3.787070 2.732639 3.108133 11 12 11 C 0.000000 12 H 1.081908 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3421554 1.2968206 0.8393040 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.6475070764 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.6433142511 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538778052 A.U. after 12 cycles Convg = 0.5717D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000923 0.000063284 -0.000002952 2 8 0.000082103 0.000218896 -0.000030093 3 6 -0.000102703 0.000138094 -0.000002088 4 6 0.000216316 -0.000489287 0.000057945 5 8 0.000057199 -0.000114114 -0.000023364 6 6 0.000000968 -0.000054937 0.000000542 7 1 0.000001865 -0.000016288 0.000005347 8 1 0.000011551 0.000006556 0.000005393 9 1 -0.000002971 -0.000005831 -0.000003941 10 8 -0.000143284 0.000129204 -0.000031522 11 6 -0.000112585 0.000120055 0.000020978 12 1 -0.000009382 0.000004367 0.000003757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489287 RMS 0.000113656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17111 NET REACTION COORDINATE UP TO THIS POINT = 12.83543 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445054 0.116818 -0.010337 2 8 0 -0.764465 -0.884111 -0.063985 3 6 0 0.438169 1.647243 0.007616 4 6 0 2.151523 -1.525431 0.040179 5 8 0 2.008163 -2.640728 -0.003708 6 6 0 -2.956216 0.063174 0.019554 7 1 0 -3.370453 0.611604 -0.831144 8 1 0 -3.278832 -0.975680 -0.018756 9 1 0 -3.331986 0.534199 0.932278 10 8 0 1.571445 1.814782 -0.012323 11 6 0 -0.874624 1.472590 0.030543 12 1 0 -1.488547 2.362073 0.078763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211585 0.000000 3 C 2.426737 2.803428 0.000000 4 C 3.954099 2.987495 3.605899 0.000000 5 O 4.419141 3.282804 4.566367 1.125330 0.000000 6 C 1.512409 2.389163 3.745833 5.349120 5.653025 7 H 2.150744 3.101108 4.035055 5.984843 6.339703 8 H 2.134565 2.516441 4.549343 5.458430 5.543007 9 H 2.150173 3.097791 4.038308 5.925098 6.282788 10 O 3.461553 3.569757 1.145767 3.390614 4.476870 11 C 1.471455 2.361167 1.324558 4.259787 5.023049 12 H 2.247443 3.329021 2.056278 5.325813 6.104245 6 7 8 9 10 6 C 0.000000 7 H 1.093643 0.000000 8 H 1.088470 1.785453 0.000000 9 H 1.093679 1.765540 1.785224 0.000000 10 O 4.854777 5.151744 5.595704 5.155172 0.000000 11 C 2.513881 2.777222 3.431716 2.780707 2.470261 12 H 2.728093 2.726470 3.788829 2.732742 3.109884 11 12 11 C 0.000000 12 H 1.081853 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3377169 1.2906682 0.8361737 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.4140271046 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.4098477713 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538805746 A.U. after 12 cycles Convg = 0.5676D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 1.03D-10 2.56D-07 XBig12= 1.94D-01 1.44D-01. AX will form 33 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 1 Test12= 1.03D-10 2.56D-07 XBig12= 1.29D-01 1.51D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 2 Test12= 1.03D-10 2.56D-07 XBig12= 1.09D-02 3.04D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 3 Test12= 1.03D-10 2.56D-07 XBig12= 2.19D-04 3.54D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 4 Test12= 1.03D-10 2.56D-07 XBig12= 1.77D-06 2.61D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 17 vectors produced by pass 5 Test12= 1.03D-10 2.56D-07 XBig12= 1.22D-08 2.42D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 1.03D-10 2.56D-07 XBig12= 9.97D-11 2.39D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 185 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012150 0.000053102 -0.000002290 2 8 0.000072647 0.000168221 -0.000026594 3 6 -0.000102905 0.000120139 -0.000001848 4 6 0.000163053 -0.000444276 0.000050620 5 8 0.000048203 -0.000068719 -0.000022434 6 6 0.000022126 -0.000037719 0.000002670 7 1 0.000002214 -0.000011977 0.000003602 8 1 0.000006474 0.000002275 0.000003428 9 1 -0.000000916 -0.000005024 -0.000001414 10 8 -0.000119677 0.000125302 -0.000025549 11 6 -0.000095388 0.000093369 0.000016853 12 1 -0.000007982 0.000005305 0.000002954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444276 RMS 0.000098235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 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 -1.444984 0.116773 -0.010331 2 8 0 -0.764421 -0.884153 -0.063946 3 6 0 0.438142 1.647269 0.007633 4 6 0 2.151566 -1.525486 0.040125 5 8 0 2.007992 -2.640673 -0.003755 6 6 0 -2.956108 0.063203 0.019548 7 1 0 -3.370291 0.611744 -0.831091 8 1 0 -3.278834 -0.975603 -0.018852 9 1 0 -3.331836 0.534169 0.932319 10 8 0 1.571414 1.814829 -0.012279 11 6 0 -0.874631 1.472554 0.030533 12 1 0 -1.488593 2.362007 0.078708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211567 0.000000 3 C 2.426706 2.803458 0.000000 4 C 3.954078 2.987494 3.606002 0.000000 5 O 4.418891 3.282569 4.566290 1.125247 0.000000 6 C 1.512369 2.389131 3.745710 5.349083 5.652768 7 H 2.150686 3.101093 4.034840 5.984787 6.339450 8 H 2.134564 2.516479 4.549293 5.458488 5.542853 9 H 2.150121 3.097709 4.038164 5.925022 6.282485 10 O 3.461510 3.569776 1.145766 3.390726 4.476848 11 C 1.471432 2.361173 1.324546 4.259835 5.022880 12 H 2.247422 3.329014 2.056261 5.325866 6.104074 6 7 8 9 10 6 C 0.000000 7 H 1.093632 0.000000 8 H 1.088460 1.785432 0.000000 9 H 1.093677 1.765534 1.785201 0.000000 10 O 4.854654 5.151536 5.595665 5.155019 0.000000 11 C 2.513750 2.776997 3.431633 2.780583 2.470247 12 H 2.727930 2.726159 3.788683 2.732616 3.109876 11 12 11 C 0.000000 12 H 1.081849 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3377249 1.2907394 0.8362041 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 168 basis functions, 288 primitive gaussians, 176 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.4194902946 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.4153108594 Hartrees. One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -418.538805768 A.U. after 7 cycles Convg = 0.9580D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 168 NOA= 29 NOB= 29 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010353 0.000062878 -0.000000256 2 8 0.000089670 0.000149109 -0.000028171 3 6 -0.000083033 0.000124937 -0.000001526 4 6 0.000189913 -0.000237812 0.000058576 5 8 0.000024984 -0.000269006 -0.000030388 6 6 -0.000015033 -0.000048802 0.000006489 7 1 -0.000004335 -0.000007254 -0.000001173 8 1 0.000009128 -0.000002523 0.000003072 9 1 -0.000003809 -0.000002682 -0.000000531 10 8 -0.000105580 0.000126255 -0.000025665 11 6 -0.000082653 0.000102257 0.000016350 12 1 -0.000008900 0.000002643 0.000003223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269006 RMS 0.000087534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000001 Magnitude of corrector gradient = 0.0005309044 Magnitude of analytic gradient = 0.0005252056 Magnitude of difference = 0.0000267127 Angle between gradients (degrees)= 2.8320 Pt118 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17108 NET REACTION COORDINATE UP TO THIS POINT = 13.00651 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001444 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -418.515853 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02295 -13.00651 2 -0.02293 -12.83543 3 -0.02289 -12.66432 4 -0.02285 -12.49321 5 -0.02281 -12.32209 6 -0.02276 -12.15094 7 -0.02270 -11.97980 8 -0.02263 -11.80867 9 -0.02256 -11.63753 10 -0.02247 -11.46639 11 -0.02238 -11.29525 12 -0.02229 -11.12410 13 -0.02218 -10.95296 14 -0.02207 -10.78182 15 -0.02195 -10.61067 16 -0.02182 -10.43952 17 -0.02169 -10.26838 18 -0.02155 -10.09723 19 -0.02140 -9.92608 20 -0.02124 -9.75494 21 -0.02107 -9.58379 22 -0.02090 -9.41265 23 -0.02073 -9.24150 24 -0.02055 -9.07036 25 -0.02036 -8.89921 26 -0.02016 -8.72807 27 -0.01996 -8.55692 28 -0.01975 -8.38578 29 -0.01953 -8.21463 30 -0.01931 -8.04349 31 -0.01908 -7.87234 32 -0.01885 -7.70120 33 -0.01860 -7.53005 34 -0.01836 -7.35891 35 -0.01810 -7.18777 36 -0.01784 -7.01662 37 -0.01757 -6.84548 38 -0.01729 -6.67434 39 -0.01701 -6.50320 40 -0.01671 -6.33206 41 -0.01640 -6.16092 42 -0.01609 -5.98978 43 -0.01577 -5.81864 44 -0.01544 -5.64750 45 -0.01509 -5.47636 46 -0.01474 -5.30522 47 -0.01437 -5.13408 48 -0.01399 -4.96294 49 -0.01360 -4.79180 50 -0.01319 -4.62066 51 -0.01277 -4.44953 52 -0.01234 -4.27839 53 -0.01189 -4.10725 54 -0.01142 -3.93612 55 -0.01093 -3.76498 56 -0.01042 -3.59384 57 -0.00990 -3.42270 58 -0.00937 -3.25156 59 -0.00881 -3.08043 60 -0.00825 -2.90929 61 -0.00767 -2.73816 62 -0.00707 -2.56703 63 -0.00646 -2.39589 64 -0.00585 -2.22476 65 -0.00522 -2.05363 66 -0.00459 -1.88250 67 -0.00397 -1.71136 68 -0.00335 -1.54023 69 -0.00276 -1.36909 70 -0.00221 -1.19796 71 -0.00169 -1.02682 72 -0.00122 -0.85569 73 -0.00081 -0.68455 74 -0.00047 -0.51342 75 -0.00021 -0.34228 76 -0.00005 -0.17117 77 0.00000 0.00000 78 -0.00006 0.17115 79 -0.00023 0.34227 80 -0.00054 0.51338 81 -0.00099 0.68448 82 -0.00158 0.85562 83 -0.00232 1.02675 84 -0.00320 1.19788 85 -0.00421 1.36902 86 -0.00537 1.54015 87 -0.00668 1.71127 88 -0.00813 1.88240 89 -0.00971 2.05353 90 -0.01142 2.22467 91 -0.01325 2.39580 92 -0.01518 2.56693 93 -0.01722 2.73807 94 -0.01933 2.90920 95 -0.02151 3.08033 96 -0.02373 3.25147 97 -0.02598 3.42261 98 -0.02821 3.59375 99 -0.03039 3.76488 100 -0.03247 3.93601 101 -0.03441 4.10713 102 -0.03616 4.27820 103 -0.03766 4.44878 104 -0.03890 4.61791 105 -0.03991 4.78632 106 -0.04075 4.95460 107 -0.04146 5.12400 108 -0.04207 5.29433 109 -0.04257 5.46500 110 -0.04299 5.63560 111 -0.04332 5.80582 112 -0.04357 5.97482 113 -0.04377 6.14222 114 -0.04391 6.30862 115 -0.04403 6.47709 116 -0.04413 6.64661 117 -0.04420 6.81636 118 -0.04424 6.98517 119 -0.04426 7.14530 -------------------------------------------------------------------------- Total number of points: 118 Total number of gradient calculations: 188 Total number of Hessian calculations: 30 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444984 0.116773 -0.010331 2 8 0 -0.764421 -0.884153 -0.063946 3 6 0 0.438142 1.647269 0.007633 4 6 0 2.151566 -1.525486 0.040125 5 8 0 2.007992 -2.640673 -0.003755 6 6 0 -2.956108 0.063203 0.019548 7 1 0 -3.370291 0.611744 -0.831091 8 1 0 -3.278834 -0.975603 -0.018852 9 1 0 -3.331836 0.534169 0.932319 10 8 0 1.571414 1.814829 -0.012279 11 6 0 -0.874631 1.472554 0.030533 12 1 0 -1.488593 2.362007 0.078708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211567 0.000000 3 C 2.426706 2.803458 0.000000 4 C 3.954078 2.987494 3.606002 0.000000 5 O 4.418891 3.282569 4.566290 1.125247 0.000000 6 C 1.512369 2.389131 3.745710 5.349083 5.652768 7 H 2.150686 3.101093 4.034840 5.984787 6.339450 8 H 2.134564 2.516479 4.549293 5.458488 5.542853 9 H 2.150121 3.097709 4.038164 5.925022 6.282485 10 O 3.461510 3.569776 1.145766 3.390726 4.476848 11 C 1.471432 2.361173 1.324546 4.259835 5.022880 12 H 2.247422 3.329014 2.056261 5.325866 6.104074 6 7 8 9 10 6 C 0.000000 7 H 1.093632 0.000000 8 H 1.088460 1.785432 0.000000 9 H 1.093677 1.765534 1.785201 0.000000 10 O 4.854654 5.151536 5.595665 5.155019 0.000000 11 C 2.513750 2.776997 3.431633 2.780583 2.470247 12 H 2.727930 2.726159 3.788683 2.732616 3.109876 11 12 11 C 0.000000 12 H 1.081849 0.000000 Symmetry turned off by external request. Stoichiometry C5H4O3 Framework group C1[X(C5H4O3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3377249 1.2907394 0.8362041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34351 -19.32881 -19.23085 -10.44056 -10.39155 Alpha occ. eigenvalues -- -10.37760 -10.31143 -10.29386 -1.26139 -1.24915 Alpha occ. eigenvalues -- -1.15212 -0.91836 -0.85148 -0.69976 -0.64816 Alpha occ. eigenvalues -- -0.63924 -0.61209 -0.58086 -0.57907 -0.54467 Alpha occ. eigenvalues -- -0.54332 -0.53940 -0.53906 -0.50957 -0.48730 Alpha occ. eigenvalues -- -0.45724 -0.44440 -0.34580 -0.34437 Alpha virt. eigenvalues -- 0.01753 0.03581 0.07547 0.07988 0.11863 Alpha virt. eigenvalues -- 0.14303 0.15860 0.18702 0.21007 0.22921 Alpha virt. eigenvalues -- 0.27373 0.29637 0.32507 0.38343 0.38860 Alpha virt. eigenvalues -- 0.40460 0.43888 0.45947 0.46305 0.48149 Alpha virt. eigenvalues -- 0.50225 0.50728 0.53299 0.55693 0.58349 Alpha virt. eigenvalues -- 0.58840 0.62419 0.63885 0.65763 0.66349 Alpha virt. eigenvalues -- 0.68462 0.70948 0.72150 0.75821 0.76676 Alpha virt. eigenvalues -- 0.82865 0.84374 0.86690 0.88352 0.90515 Alpha virt. eigenvalues -- 0.91640 0.94268 0.97313 0.98664 1.00981 Alpha virt. eigenvalues -- 1.04552 1.04818 1.10649 1.17417 1.20480 Alpha virt. eigenvalues -- 1.23433 1.31603 1.33081 1.36538 1.37536 Alpha virt. eigenvalues -- 1.40975 1.45574 1.48089 1.49495 1.51696 Alpha virt. eigenvalues -- 1.51809 1.52029 1.54943 1.57094 1.57361 Alpha virt. eigenvalues -- 1.59377 1.62114 1.68001 1.69998 1.73430 Alpha virt. eigenvalues -- 1.77521 1.86856 1.87548 1.94787 2.00862 Alpha virt. eigenvalues -- 2.05707 2.07264 2.09853 2.11491 2.25787 Alpha virt. eigenvalues -- 2.29434 2.33563 2.43011 2.48292 2.51486 Alpha virt. eigenvalues -- 2.55647 2.59630 2.60305 2.61916 2.65709 Alpha virt. eigenvalues -- 2.67128 2.70394 2.73702 2.81532 2.85224 Alpha virt. eigenvalues -- 2.87693 2.87959 2.88482 2.88535 2.92216 Alpha virt. eigenvalues -- 2.93665 2.95959 3.02105 3.02215 3.10541 Alpha virt. eigenvalues -- 3.10973 3.22179 3.31188 3.41391 3.43259 Alpha virt. eigenvalues -- 3.43484 3.50978 3.53522 3.64954 3.68300 Alpha virt. eigenvalues -- 3.69635 3.72749 3.82631 3.86518 3.94409 Alpha virt. eigenvalues -- 4.13517 4.31337 4.90676 4.92328 4.98008 Alpha virt. eigenvalues -- 5.01785 5.04395 5.20479 5.58890 5.60439 Alpha virt. eigenvalues -- 5.73578 23.79050 23.89847 23.95537 24.04931 Alpha virt. eigenvalues -- 24.73240 49.98385 50.10590 50.11685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.634238 0.707349 -0.029458 0.001583 -0.000054 0.359440 2 O 0.707349 7.800448 0.019299 0.008152 -0.001274 -0.087831 3 C -0.029458 0.019299 4.546423 0.002958 -0.000111 0.009320 4 C 0.001583 0.008152 0.002958 5.333519 0.570756 0.000127 5 O -0.000054 -0.001274 -0.000111 0.570756 7.529897 -0.000006 6 C 0.359440 -0.087831 0.009320 0.000127 -0.000006 5.086267 7 H -0.030032 0.001502 -0.000320 -0.000003 0.000000 0.388075 8 H -0.031214 0.010201 -0.000466 -0.000008 0.000001 0.387684 9 H -0.029850 0.001471 -0.000333 -0.000004 0.000000 0.387967 10 O -0.000814 -0.000350 0.697514 -0.000442 0.000013 -0.000090 11 C 0.187923 -0.135478 0.389394 -0.001011 0.000045 -0.171713 12 H -0.005898 0.002059 -0.022717 -0.000001 0.000000 -0.002423 7 8 9 10 11 12 1 C -0.030032 -0.031214 -0.029850 -0.000814 0.187923 -0.005898 2 O 0.001502 0.010201 0.001471 -0.000350 -0.135478 0.002059 3 C -0.000320 -0.000466 -0.000333 0.697514 0.389394 -0.022717 4 C -0.000003 -0.000008 -0.000004 -0.000442 -0.001011 -0.000001 5 O 0.000000 0.000001 0.000000 0.000013 0.000045 0.000000 6 C 0.388075 0.387684 0.387967 -0.000090 -0.171713 -0.002423 7 H 0.530932 -0.015381 -0.021824 0.000004 0.004623 0.000248 8 H -0.015381 0.499179 -0.015284 0.000002 0.012446 -0.000013 9 H -0.021824 -0.015284 0.530619 0.000003 0.004535 0.000244 10 O 0.000004 0.000002 0.000003 7.551884 -0.075139 0.000169 11 C 0.004623 0.012446 0.004535 -0.075139 5.760227 0.391820 12 H 0.000248 -0.000013 0.000244 0.000169 0.391820 0.461596 Mulliken atomic charges: 1 1 C 0.236785 2 O -0.325547 3 C 0.388497 4 C 0.084375 5 O -0.099267 6 C -0.356816 7 H 0.142177 8 H 0.152854 9 H 0.142456 10 O -0.172755 11 C -0.367673 12 H 0.174913 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.236785 2 O -0.325547 3 C 0.388497 4 C 0.084375 5 O -0.099267 6 C 0.080671 10 O -0.172755 11 C -0.192760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.135642 2 O -0.400195 3 C -0.243461 4 C -0.788415 5 O 0.780271 6 C -1.216777 7 H 0.464433 8 H 0.421832 9 H 0.452904 10 O 0.422476 11 C -0.665122 12 H 0.636412 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.135642 2 O -0.400195 3 C -0.243461 4 C -0.788415 5 O 0.780271 6 C 0.122391 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O 0.422476 11 C -0.028710 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1278.7138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4186 Y= 2.7701 Z= 0.1422 Tot= 3.6801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5895 YY= -44.4336 ZZ= -44.3285 XY= -3.4412 XZ= -0.1682 YZ= -0.0438 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5277 YY= -1.3164 ZZ= -1.2113 XY= -3.4412 XZ= -0.1682 YZ= -0.0438 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5252 YYY= 13.2745 ZZZ= -0.5305 XYY= -0.1997 XXY= -3.7114 XXZ= -0.0834 XZZ= 7.8737 YZZ= -3.8051 YYZ= 0.6070 XYZ= -0.1448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.3169 YYYY= -633.6722 ZZZZ= -48.2210 XXXY= 84.2573 XXXZ= -0.3205 YYYX= 103.9706 YYYZ= -0.3736 ZZZX= -0.3043 ZZZY= -1.2127 XXYY= -259.2896 XXZZ= -156.5850 YYZZ= -114.2582 XXYZ= -0.2922 YYXZ= 0.0923 ZZXY= 32.0834 N-N= 3.034153108594D+02 E-N=-1.588192446593D+03 KE= 4.172933291947D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.687 4.803 70.762 -0.676 1.018 41.181 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010353 0.000062878 -0.000000256 2 8 0.000089670 0.000149109 -0.000028171 3 6 -0.000083033 0.000124937 -0.000001526 4 6 0.000189913 -0.000237812 0.000058576 5 8 0.000024984 -0.000269006 -0.000030388 6 6 -0.000015033 -0.000048802 0.000006489 7 1 -0.000004335 -0.000007254 -0.000001173 8 1 0.000009128 -0.000002523 0.000003072 9 1 -0.000003809 -0.000002682 -0.000000531 10 8 -0.000105580 0.000126255 -0.000025665 11 6 -0.000082653 0.000102257 0.000016350 12 1 -0.000008900 0.000002643 0.000003223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269006 RMS 0.000087534 This type of calculation cannot be archived. THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 19 hours 15 minutes 3.5 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 16 19:23:07 2012.