Entering Gaussian System, Link 0=g09 Input=/home/sophiya/water/formicacid-IRC.com Output=/home/sophiya/water/formicacid-IRC.log Initial command: /home/sophiya/g09/l1.exe /scratch/Gau-436397.inp -scrdir=/scratch/ Entering Link 1 = /home/sophiya/g09/l1.exe PID= 436400. 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 15-Jul-2026 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %mem=2GB %chk=formicacid-IRC.chk --------------------------------------------------------- # irc=(maxpoints=25,calcfc) b3lyp/6-31g geom=connectivity --------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=25,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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; 1/10=4,14=-1,18=10,42=25,44=3/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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; 1/14=-1,18=10,42=25,44=3/23(-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 1.80144 -0.00031 0. H 2.89068 -0.00041 0. O 1.21689 -1.1464 0. H -0.00097 -1.18741 0. O 1.21748 1.14621 0. C -1.80143 0.0003 0. H -2.89066 0.00039 0. O -1.21689 1.14641 0. O -1.21746 -1.14621 0. H 0.00077 1.18743 0. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 25 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian eveluation = All updating 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 1.801442 -0.000306 0.000000 2 1 0 2.890675 -0.000407 -0.000002 3 8 0 1.216891 -1.146404 -0.000001 4 1 0 -0.000968 -1.187413 0.000000 5 8 0 1.217477 1.146214 0.000001 6 6 0 -1.801431 0.000303 0.000000 7 1 0 -2.890659 0.000389 -0.000001 8 8 0 -1.216894 1.146407 -0.000001 9 8 0 -1.217459 -1.146215 0.000001 10 1 0 0.000767 1.187425 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089233 0.000000 3 O 1.286562 2.028512 0.000000 4 H 2.158218 3.125793 1.218549 0.000000 5 O 1.286671 2.028381 2.292618 2.632570 0.000000 6 C 3.602873 4.692106 3.228809 2.156928 3.229074 7 H 4.692101 5.781334 4.264634 3.124290 4.264938 8 O 3.228824 4.264658 3.343694 2.631576 2.434371 9 O 3.229067 4.264932 2.434350 1.217188 3.344270 10 H 2.157113 3.124502 2.631675 2.374839 1.217408 6 7 8 9 10 6 C 0.000000 7 H 1.089228 0.000000 8 O 1.286560 2.028508 0.000000 9 O 1.286673 2.028373 2.292622 0.000000 10 H 2.158049 3.125604 1.218352 2.632480 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8147708 2.6667037 1.8282518 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0646283899 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 2078 IAlg= 4 N= 62 NDim= 62 NE2= 4297245 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.401446115 A.U. after 12 cycles Convg = 0.9433D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2711005. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 27 vectors produced by pass 0 Test12= 2.76D-11 3.03D-07 XBig12= 2.28D-01 1.50D-01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.76D-11 3.03D-07 XBig12= 2.58D-01 1.98D-01. 27 vectors produced by pass 2 Test12= 2.76D-11 3.03D-07 XBig12= 7.77D-04 7.89D-03. 27 vectors produced by pass 3 Test12= 2.76D-11 3.03D-07 XBig12= 1.59D-06 3.89D-04. 12 vectors produced by pass 4 Test12= 2.76D-11 3.03D-07 XBig12= 2.46D-09 2.17D-05. 1 vectors produced by pass 5 Test12= 2.76D-11 3.03D-07 XBig12= 1.72D-12 3.64D-07. Inverted reduced A of dimension 121 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 -- -19.19386 -19.19380 -19.19378 -19.19373 -10.36287 Alpha occ. eigenvalues -- -10.36281 -1.14812 -1.12468 -1.06197 -1.03440 Alpha occ. eigenvalues -- -0.70927 -0.63373 -0.62482 -0.53619 -0.51416 Alpha occ. eigenvalues -- -0.49095 -0.47489 -0.46217 -0.43385 -0.36527 Alpha occ. eigenvalues -- -0.35028 -0.33203 -0.32288 -0.31188 Alpha virt. eigenvalues -- -0.04628 -0.03589 0.10146 0.12086 0.15343 Alpha virt. eigenvalues -- 0.16583 0.24035 0.28156 0.28304 0.36312 Alpha virt. eigenvalues -- 0.47923 0.49344 0.50563 0.57357 0.58407 Alpha virt. eigenvalues -- 0.63425 0.66904 0.67612 0.73447 0.78632 Alpha virt. eigenvalues -- 0.84184 0.84528 0.85831 0.89032 0.95420 Alpha virt. eigenvalues -- 0.96778 1.03269 1.03505 1.11355 1.14161 Alpha virt. eigenvalues -- 1.29277 1.33977 1.35196 1.51873 1.66551 Alpha virt. eigenvalues -- 1.67628 1.80807 2.03624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.647616 0.385130 0.286000 -0.016372 0.285702 0.002484 2 H 0.385130 0.566159 -0.070506 0.001817 -0.070550 0.000059 3 O 0.286000 -0.070506 8.340315 0.137850 -0.085769 0.006055 4 H -0.016372 0.001817 0.137850 0.291141 0.002346 -0.016389 5 O 0.285702 -0.070550 -0.085769 0.002346 8.340499 0.006053 6 C 0.002484 0.000059 0.006055 -0.016389 0.006053 4.647584 7 H 0.000059 -0.000002 -0.000187 0.001819 -0.000187 0.385136 8 O 0.006055 -0.000187 -0.000245 0.002361 -0.088074 0.285997 9 O 0.006054 -0.000187 -0.088079 0.138043 -0.000239 0.285700 10 H -0.016389 0.001820 0.002359 0.001941 0.138060 -0.016371 7 8 9 10 1 C 0.000059 0.006055 0.006054 -0.016389 2 H -0.000002 -0.000187 -0.000187 0.001820 3 O -0.000187 -0.000245 -0.088079 0.002359 4 H 0.001819 0.002361 0.138043 0.001941 5 O -0.000187 -0.088074 -0.000239 0.138060 6 C 0.385136 0.285997 0.285700 -0.016371 7 H 0.566095 -0.070497 -0.070541 0.001816 8 O -0.070497 8.340265 -0.085759 0.137832 9 O -0.070541 -0.085759 8.340456 0.002347 10 H 0.001816 0.137832 0.002347 0.291141 Mulliken atomic charges: 1 1 C 0.413662 2 H 0.186445 3 O -0.527794 4 H 0.455444 5 O -0.527841 6 C 0.413693 7 H 0.186489 8 O -0.527749 9 O -0.527795 10 H 0.455446 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.600107 3 O -0.527794 5 O -0.072395 6 C 0.600182 8 O -0.527749 9 O -0.072351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.158781 2 H 0.663018 3 O -0.441204 4 H 0.377424 5 O -0.440614 6 C -0.158745 7 H 0.663085 8 O -0.441105 9 O -0.440508 10 H 0.377431 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.504237 2 H 0.000000 3 O -0.441204 4 H 0.000000 5 O -0.063183 6 C 0.504340 7 H 0.000000 8 O -0.441105 9 O -0.063084 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 606.4762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 0.0000 Z= 0.0000 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5235 YY= -44.0061 ZZ= -33.6556 XY= -0.0024 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5382 YY= -8.9444 ZZ= 1.4061 XY= -0.0024 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0072 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0022 XXY= -0.0003 XXZ= 0.0000 XZZ= -0.0008 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.7716 YYYY= -226.8283 ZZZZ= -25.8349 XXXY= -0.0343 XXXZ= 0.0000 YYYX= 0.0086 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -143.7896 XXZZ= -83.8207 YYZZ= -40.0048 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 2.400646283899D+02 E-N=-1.372246778959D+03 KE= 3.772689793312D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.983 0.025 82.036 0.000 0.000 16.403 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057304 -0.000061650 -0.000000244 2 1 -0.000013503 -0.000002165 0.000000104 3 8 0.000002974 -0.000020154 0.000000064 4 1 -0.000043099 -0.000000023 0.000000032 5 8 -0.000086885 0.000092901 0.000000038 6 6 -0.000058479 0.000058713 -0.000000121 7 1 0.000013637 0.000002910 0.000000053 8 8 -0.000012297 0.000022053 0.000000034 9 8 0.000068679 -0.000091183 0.000000008 10 1 0.000071667 -0.000001402 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092901 RMS 0.000041470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1064 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 1.801435 0.002525 0.000000 2 1 0 2.890668 -0.005761 -0.000002 3 8 0 1.215828 -1.147719 -0.000001 4 1 0 0.035877 -1.187401 0.000000 5 8 0 1.218517 1.144898 0.000001 6 6 0 -1.801428 -0.002529 0.000000 7 1 0 -2.890656 0.005740 -0.000001 8 8 0 -1.215839 1.147722 -0.000001 9 8 0 -1.218499 -1.144898 0.000001 10 1 0 -0.036085 1.187418 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089264 0.000000 3 O 1.290735 2.027105 0.000000 4 H 2.129113 3.089677 1.180619 0.000000 5 O 1.282501 2.029804 2.292618 2.615006 0.000000 6 C 3.602867 4.692098 3.227274 2.186232 3.230582 7 H 4.692093 5.781335 4.265405 3.160408 4.264151 8 O 3.227293 4.265434 3.343958 2.649451 2.434358 9 O 3.230571 4.264140 2.434329 1.255096 3.343982 10 H 2.186425 3.160627 2.649557 2.375909 1.255323 6 7 8 9 10 6 C 0.000000 7 H 1.089259 0.000000 8 O 1.290733 2.027100 0.000000 9 O 1.282503 2.029797 2.292622 0.000000 10 H 2.128946 3.089488 1.180421 2.614919 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8147585 2.6666924 1.8282453 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0794008672 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 2078 IAlg= 4 N= 62 NDim= 62 NE2= 4297245 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.401704402 A.U. after 11 cycles Convg = 0.4776D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198470 0.003020484 -0.000000241 2 1 -0.000041171 -0.000493535 0.000000103 3 8 -0.000823986 -0.001929999 0.000000062 4 1 0.003161649 -0.000070363 0.000000029 5 8 0.001965714 -0.001824313 0.000000042 6 6 -0.000199547 -0.003024540 -0.000000118 7 1 0.000041301 0.000494020 0.000000052 8 8 0.000807737 0.001932192 0.000000032 9 8 -0.001979459 0.001826569 0.000000011 10 1 -0.003130709 0.000069485 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.003161649 RMS 0.001436256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10633 NET REACTION COORDINATE UP TO THIS POINT = 0.10633 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801686 0.005408 0.000000 2 1 0 2.890799 -0.011323 -0.000001 3 8 0 1.215323 -1.149159 -0.000001 4 1 0 0.072626 -1.187962 0.000000 5 8 0 1.220029 1.143607 0.000001 6 6 0 -1.801682 -0.005413 0.000000 7 1 0 -2.890795 0.011306 -0.000001 8 8 0 -1.215339 1.149163 -0.000001 9 8 0 -1.220015 -1.143607 0.000001 10 1 0 -0.072634 1.187978 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089242 0.000000 3 O 1.294931 2.025313 0.000000 4 H 2.100900 3.053945 1.143355 0.000000 5 O 1.278210 2.031092 2.292771 2.598606 0.000000 6 C 3.603384 4.692485 3.226526 2.216180 3.232799 7 H 4.692485 5.781639 4.266952 3.196891 4.263917 8 O 3.226548 4.266977 3.345205 2.668521 2.435375 9 O 3.232787 4.263902 2.435344 1.293402 3.344423 10 H 2.216200 3.196913 2.668527 2.380376 1.293424 6 7 8 9 10 6 C 0.000000 7 H 1.089241 0.000000 8 O 1.294930 2.025308 0.000000 9 O 1.278210 2.031091 2.292774 0.000000 10 H 2.100902 3.053947 1.143365 2.598610 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8137741 2.6651394 1.8274179 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0907236944 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.402411168 A.U. after 11 cycles Convg = 0.8762D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639337 0.005685825 -0.000000053 2 1 -0.000034581 -0.000912128 0.000000026 3 8 -0.000013784 -0.003669759 0.000000024 4 1 0.005145372 -0.000207540 -0.000000003 5 8 0.004366619 -0.003470133 0.000000003 6 6 -0.000641898 -0.005687314 -0.000000024 7 1 0.000034253 0.000911953 0.000000011 8 8 0.000022141 0.003670880 0.000000020 9 8 -0.004370884 0.003471984 0.000000000 10 1 -0.005146574 0.000206232 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.005687314 RMS 0.002642097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10627 NET REACTION COORDINATE UP TO THIS POINT = 0.21260 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.802222 0.008597 0.000000 2 1 0 2.891104 -0.017478 -0.000001 3 8 0 1.215643 -1.150825 -0.000001 4 1 0 0.108224 -1.189359 0.000000 5 8 0 1.222124 1.142148 0.000001 6 6 0 -1.802219 -0.008602 0.000000 7 1 0 -2.891101 0.017463 0.000000 8 8 0 -1.215653 1.150829 -0.000001 9 8 0 -1.222114 -1.142147 0.000001 10 1 0 -0.108251 1.189365 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089194 0.000000 3 O 1.299359 2.022782 0.000000 4 H 2.074784 3.019557 1.108089 0.000000 5 O 1.273362 2.032296 2.292982 2.583931 0.000000 6 C 3.604482 4.693332 3.226789 2.245881 3.235874 7 H 4.693331 5.782310 4.269688 3.233012 4.264216 8 O 3.226804 4.269706 3.347956 2.688704 2.437793 9 O 3.235865 4.264205 2.437772 1.331176 3.345491 10 H 2.245912 3.233048 2.688714 2.388554 1.331212 6 7 8 9 10 6 C 0.000000 7 H 1.089193 0.000000 8 O 1.299361 2.022781 0.000000 9 O 1.273361 2.032292 2.292985 0.000000 10 H 2.074766 3.019538 1.108073 2.583920 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8121748 2.6616096 1.8255999 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0942696203 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.403321670 A.U. after 12 cycles Convg = 0.2298D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001522655 0.006942252 -0.000000026 2 1 0.000011063 -0.001128860 0.000000015 3 8 0.002878960 -0.004909653 0.000000014 4 1 0.004970202 -0.000391636 -0.000000004 5 8 0.006363462 -0.004219516 -0.000000001 6 6 -0.001524138 -0.006940794 -0.000000011 7 1 -0.000011115 0.001129164 0.000000005 8 8 -0.002879756 0.004907787 0.000000014 9 8 -0.006365635 0.004219281 -0.000000001 10 1 -0.004965698 0.000391976 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942252 RMS 0.003339774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10614 NET REACTION COORDINATE UP TO THIS POINT = 0.31874 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803429 0.012201 0.000000 2 1 0 2.891973 -0.024645 -0.000001 3 8 0 1.217569 -1.153032 -0.000001 4 1 0 0.140607 -1.191974 0.000000 5 8 0 1.225109 1.140464 0.000001 6 6 0 -1.803427 -0.012206 0.000000 7 1 0 -2.891972 0.024630 0.000000 8 8 0 -1.217581 1.153035 -0.000001 9 8 0 -1.225098 -1.140463 0.000001 10 1 0 -0.140602 1.191983 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089168 0.000000 3 O 1.304224 2.019130 0.000000 4 H 2.053050 2.988758 1.077666 0.000000 5 O 1.267845 2.033694 2.293508 2.572238 0.000000 6 C 3.606938 4.695416 3.229226 2.274010 3.240475 7 H 4.695417 5.784154 4.274952 3.267515 4.265611 8 O 3.229242 4.274970 3.353790 2.709934 2.442722 9 O 3.240464 4.265598 2.442700 1.366676 3.347557 10 H 2.274014 3.267521 2.709931 2.400485 1.366682 6 7 8 9 10 6 C 0.000000 7 H 1.089168 0.000000 8 O 1.304225 2.019129 0.000000 9 O 1.267844 2.033693 2.293511 0.000000 10 H 2.053061 2.988770 1.077683 2.572243 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8085385 2.6544144 1.8218544 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0358719859 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.404123101 A.U. after 12 cycles Convg = 0.2108D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002843480 0.005791971 -0.000000010 2 1 0.000091575 -0.000969242 0.000000008 3 8 0.007410254 -0.005202698 0.000000005 4 1 0.002523462 -0.000569506 -0.000000003 5 8 0.007260129 -0.003612670 -0.000000002 6 6 -0.002844502 -0.005791856 -0.000000004 7 1 -0.000091742 0.000969342 0.000000002 8 8 -0.007400677 0.005202447 0.000000008 9 8 -0.007262735 0.003613451 0.000000000 10 1 -0.002529244 0.000568760 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.007410254 RMS 0.003623802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803702 0.012400 0.000000 2 1 0 2.892137 -0.025074 -0.000001 3 8 0 1.218273 -1.153255 -0.000001 4 1 0 0.138163 -1.192675 0.000000 5 8 0 1.225463 1.140371 0.000001 6 6 0 -1.803700 -0.012404 0.000000 7 1 0 -2.892136 0.025059 0.000000 8 8 0 -1.218283 1.153258 -0.000001 9 8 0 -1.225453 -1.140371 0.000001 10 1 0 -0.138177 1.192682 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089080 0.000000 3 O 1.304407 2.018568 0.000000 4 H 2.055778 2.991265 1.080828 0.000000 5 O 1.267549 2.033732 2.293637 2.573970 0.000000 6 C 3.607487 4.695855 3.230148 2.272416 3.241098 7 H 4.695855 5.784490 4.275965 3.265821 4.265974 8 O 3.230162 4.275981 3.355116 2.709861 2.443779 9 O 3.241089 4.265962 2.443759 1.364619 3.347950 10 H 2.272435 3.265843 2.709866 2.401310 1.364643 6 7 8 9 10 6 C 0.000000 7 H 1.089080 0.000000 8 O 1.304409 2.018568 0.000000 9 O 1.267548 2.033730 2.293640 0.000000 10 H 2.055773 2.991259 1.080825 2.573966 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8076611 2.6529269 1.8210673 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.9952949592 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 2078 IAlg= 4 N= 62 NDim= 62 NE2= 4297245 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.404139250 A.U. after 10 cycles Convg = 0.2546D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002850429 0.004761827 -0.000000010 2 1 0.000176003 -0.000809027 0.000000007 3 8 0.006416670 -0.004890678 0.000000006 4 1 0.003276598 -0.000426675 -0.000000003 5 8 0.006782751 -0.003046030 -0.000000003 6 6 -0.002851276 -0.004760990 -0.000000004 7 1 -0.000176011 0.000809230 0.000000002 8 8 -0.006414735 0.004889431 0.000000009 9 8 -0.006785046 0.003046282 0.000000000 10 1 -0.003275383 0.000426630 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.006785046 RMS 0.003294161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026567 Magnitude of corrector gradient = 0.0187660618 Magnitude of analytic gradient = 0.0180428607 Magnitude of difference = 0.0011057671 Angle between gradients (degrees)= 2.6048 Pt 4 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10422 NET REACTION COORDINATE UP TO THIS POINT = 0.42296 # OF POINTS ALONG THE PATH = 4 # 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 1.806058 0.015488 0.000000 2 1 0 2.894139 -0.031182 -0.000001 3 8 0 1.222079 -1.155953 -0.000001 4 1 0 0.165281 -1.195776 0.000000 5 8 0 1.229168 1.138802 0.000001 6 6 0 -1.806057 -0.015492 0.000000 7 1 0 -2.894139 0.031169 0.000000 8 8 0 -1.222088 1.155956 -0.000001 9 8 0 -1.229159 -1.138801 0.000001 10 1 0 -0.165281 1.195784 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089081 0.000000 3 O 1.308934 2.015166 0.000000 4 H 2.039440 2.966976 1.057548 0.000000 5 O 1.262789 2.034943 2.294766 2.565562 0.000000 6 C 3.612249 4.700223 3.235778 2.297661 3.247304 7 H 4.700223 5.788613 4.283982 3.296277 4.269485 8 O 3.235790 4.283996 3.364354 2.730465 2.451316 9 O 3.247295 4.269474 2.451298 1.395603 3.351245 10 H 2.297667 3.296285 2.730464 2.414297 1.395612 6 7 8 9 10 6 C 0.000000 7 H 1.089081 0.000000 8 O 1.308935 2.015167 0.000000 9 O 1.262789 2.034942 2.294768 0.000000 10 H 2.039445 2.966984 1.057558 2.565565 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8008679 2.6413786 1.8149539 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.8225760591 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.404693910 A.U. after 11 cycles Convg = 0.9662D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004069320 0.002790064 0.000000001 2 1 0.000259086 -0.000538280 0.000000002 3 8 0.011071383 -0.004505707 -0.000000001 4 1 -0.000257274 -0.000607635 0.000000000 5 8 0.006743069 -0.002108836 -0.000000004 6 6 -0.004069849 -0.002789658 0.000000000 7 1 -0.000259074 0.000538435 -0.000000001 8 8 -0.011064875 0.004505188 0.000000003 9 8 -0.006745114 0.002109276 0.000000000 10 1 0.000253328 0.000607154 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.011071383 RMS 0.003811118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.806693 0.015170 0.000000 2 1 0 2.894817 -0.030910 -0.000001 3 8 0 1.223477 -1.156191 -0.000001 4 1 0 0.159059 -1.196511 0.000000 5 8 0 1.229606 1.138875 0.000001 6 6 0 -1.806691 -0.015173 0.000000 7 1 0 -2.894816 0.030898 0.000000 8 8 0 -1.223485 1.156194 -0.000001 9 8 0 -1.229598 -1.138874 0.000001 10 1 0 -0.159075 1.196517 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089099 0.000000 3 O 1.308521 2.014854 0.000000 4 H 2.045206 2.973718 1.065181 0.000000 5 O 1.263227 2.035024 2.295074 2.569066 0.000000 6 C 3.613511 4.701535 3.237876 2.293411 3.248220 7 H 4.701535 5.789963 4.285967 3.291305 4.270652 8 O 3.237887 4.285980 3.366711 2.728855 2.453152 9 O 3.248212 4.270642 2.453136 1.389853 3.351989 10 H 2.293431 3.291327 2.728862 2.414082 1.389877 6 7 8 9 10 6 C 0.000000 7 H 1.089099 0.000000 8 O 1.308522 2.014854 0.000000 9 O 1.263227 2.035023 2.295076 0.000000 10 H 2.045198 2.973709 1.065174 2.569061 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7991397 2.6385803 1.8134633 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.7301532052 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.404749034 A.U. after 10 cycles Convg = 0.7955D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003952015 0.002034955 -0.000000002 2 1 0.000273261 -0.000362501 0.000000003 3 8 0.008338971 -0.004231951 0.000000002 4 1 0.001770910 -0.000356255 -0.000000002 5 8 0.006060649 -0.001754428 -0.000000004 6 6 -0.003952473 -0.002034150 -0.000000002 7 1 -0.000273230 0.000362703 0.000000000 8 8 -0.008339614 0.004230749 0.000000006 9 8 -0.006062471 0.001754516 0.000000000 10 1 -0.001768017 0.000356363 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.008339614 RMS 0.003167465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000098337 Magnitude of corrector gradient = 0.0179345366 Magnitude of analytic gradient = 0.0173489217 Magnitude of difference = 0.0012528645 Angle between gradients (degrees)= 3.5982 Pt 5 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10247 NET REACTION COORDINATE UP TO THIS POINT = 0.52543 # OF POINTS ALONG THE PATH = 5 # 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 1.810602 0.016827 0.000000 2 1 0 2.898433 -0.034041 -0.000001 3 8 0 1.229557 -1.159146 -0.000001 4 1 0 0.176062 -1.199391 0.000000 5 8 0 1.233723 1.137618 0.000001 6 6 0 -1.810601 -0.016830 0.000000 7 1 0 -2.898433 0.034030 0.000000 8 8 0 -1.229566 1.159148 -0.000001 9 8 0 -1.233716 -1.137617 0.000001 10 1 0 -0.176055 1.199398 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089020 0.000000 3 O 1.311688 2.012711 0.000000 4 H 2.037377 2.961308 1.054264 0.000000 5 O 1.260540 2.035692 2.296767 2.565201 0.000000 6 C 3.621359 4.709066 3.247684 2.311986 3.255866 7 H 4.709066 5.797266 4.296973 3.312680 4.276987 8 O 3.247694 4.296984 3.379611 2.745632 2.463383 9 O 3.255857 4.276977 2.463367 1.411130 3.356329 10 H 2.311986 3.312680 2.745629 2.424495 1.411132 6 7 8 9 10 6 C 0.000000 7 H 1.089020 0.000000 8 O 1.311688 2.012712 0.000000 9 O 1.260540 2.035692 2.296769 0.000000 10 H 2.037388 2.961321 1.054279 2.565206 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7897841 2.6221961 1.8048009 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.3965721041 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.405244684 A.U. after 11 cycles Convg = 0.6992D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004444329 0.000526026 0.000000002 2 1 0.000397211 -0.000160725 0.000000001 3 8 0.009739249 -0.003529963 0.000000000 4 1 0.000258720 -0.000371784 -0.000000001 5 8 0.005281758 -0.001277386 -0.000000004 6 6 -0.004444592 -0.000525920 -0.000000001 7 1 -0.000397233 0.000160834 -0.000000001 8 8 -0.009730641 0.003530065 0.000000004 9 8 -0.005283586 0.001277838 0.000000000 10 1 -0.000265214 0.000371013 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.009739249 RMS 0.003237171 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= -0.0037396136 Current lowest Hessian eigenvalue = 0.0004171923 Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.810973 0.016292 0.000000 2 1 0 2.898946 -0.033299 -0.000001 3 8 0 1.230193 -1.159119 -0.000001 4 1 0 0.172181 -1.199513 0.000000 5 8 0 1.233735 1.137760 0.000001 6 6 0 -1.810972 -0.016295 0.000000 7 1 0 -2.898945 0.033289 0.000000 8 8 0 -1.230200 1.159121 -0.000001 9 8 0 -1.233728 -1.137759 0.000001 10 1 0 -0.172197 1.199518 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089103 0.000000 3 O 1.311067 2.013010 0.000000 4 H 2.040544 2.965687 1.058783 0.000000 5 O 1.261307 2.035757 2.296882 2.567049 0.000000 6 C 3.622092 4.709949 3.248805 2.309308 3.256085 7 H 4.709949 5.798274 4.297862 3.309323 4.277722 8 O 3.248813 4.297873 3.380498 2.744053 2.464028 9 O 3.256077 4.277713 2.464014 1.407265 3.356541 10 H 2.309326 3.309344 2.744060 2.423623 1.407288 6 7 8 9 10 6 C 0.000000 7 H 1.089103 0.000000 8 O 1.311068 2.013010 0.000000 9 O 1.261306 2.035756 2.296883 0.000000 10 H 2.040536 2.965679 1.058774 2.567044 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7892455 2.6210165 1.8041897 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.3486390679 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 2078 IAlg= 4 N= 62 NDim= 62 NE2= 4297245 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.405257862 A.U. after 10 cycles Convg = 0.6014D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004227412 0.000832049 0.000000001 2 1 0.000336525 -0.000148469 0.000000002 3 8 0.008140633 -0.003581521 0.000000002 4 1 0.001430710 -0.000235646 -0.000000002 5 8 0.005124066 -0.001505310 -0.000000005 6 6 -0.004227613 -0.000831318 -0.000000001 7 1 -0.000336458 0.000148644 0.000000000 8 8 -0.008142468 0.003580472 0.000000006 9 8 -0.005125609 0.001505295 -0.000000001 10 1 -0.001427198 0.000235804 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.008142468 RMS 0.002926142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000045318 Magnitude of corrector gradient = 0.0165454738 Magnitude of analytic gradient = 0.0160271402 Magnitude of difference = 0.0011387581 Angle between gradients (degrees)= 3.5681 Pt 6 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10569 NET REACTION COORDINATE UP TO THIS POINT = 0.63112 # OF POINTS ALONG THE PATH = 6 # 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 1.815196 0.017558 0.000000 2 1 0 2.902977 -0.035662 -0.000001 3 8 0 1.236381 -1.161929 -0.000001 4 1 0 0.189122 -1.202348 0.000000 5 8 0 1.237745 1.136446 0.000001 6 6 0 -1.815196 -0.017560 0.000000 7 1 0 -2.902978 0.035652 0.000000 8 8 0 -1.236390 1.161930 -0.000001 9 8 0 -1.237738 -1.136445 0.000001 10 1 0 -0.189097 1.202355 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089082 0.000000 3 O 1.313855 2.011472 0.000000 4 H 2.032803 2.954009 1.048039 0.000000 5 O 1.259112 2.036378 2.298376 2.563117 0.000000 6 C 3.630562 4.718208 3.259095 2.328307 3.263768 7 H 4.718209 5.806393 4.309117 3.330725 4.284546 8 O 3.259105 4.309128 3.393364 2.760778 2.474266 9 O 3.263760 4.284535 2.474250 1.428381 3.360662 10 H 2.328291 3.330707 2.760766 2.434265 1.428363 6 7 8 9 10 6 C 0.000000 7 H 1.089083 0.000000 8 O 1.313855 2.011472 0.000000 9 O 1.259112 2.036379 2.298376 0.000000 10 H 2.032829 2.954039 1.048072 2.563130 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7809825 2.6043256 1.7954690 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.0133818136 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.405697060 A.U. after 11 cycles Convg = 0.6340D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004531179 -0.000041225 0.000000003 2 1 0.000398773 -0.000044417 0.000000000 3 8 0.009956053 -0.003071681 0.000000000 4 1 -0.000530491 -0.000255552 0.000000000 5 8 0.004528280 -0.001328653 -0.000000005 6 6 -0.004531364 0.000040953 -0.000000001 7 1 -0.000398777 0.000044438 -0.000000001 8 8 -0.009938753 0.003072754 0.000000004 9 8 -0.004530103 0.001329268 -0.000000001 10 1 0.000515203 0.000254116 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009956053 RMS 0.003180174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815576 0.016965 0.000000 2 1 0 2.903517 -0.034816 -0.000001 3 8 0 1.237009 -1.161864 -0.000001 4 1 0 0.184429 -1.202014 0.000000 5 8 0 1.237583 1.136499 0.000001 6 6 0 -1.815576 -0.016967 0.000000 7 1 0 -2.903517 0.034807 0.000000 8 8 0 -1.237014 1.161865 -0.000001 9 8 0 -1.237577 -1.136498 0.000001 10 1 0 -0.184452 1.202017 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089173 0.000000 3 O 1.313155 2.011836 0.000000 4 H 2.036308 2.959019 1.053346 0.000000 5 O 1.259934 2.036496 2.298363 2.564718 0.000000 6 C 3.631311 4.719127 3.260225 2.324727 3.263780 7 H 4.719127 5.807451 4.309986 3.326430 4.285141 8 O 3.260231 4.309994 3.394187 2.758337 2.474727 9 O 3.263774 4.285133 2.474716 1.423514 3.360496 10 H 2.324751 3.326457 2.758349 2.432168 1.423544 6 7 8 9 10 6 C 0.000000 7 H 1.089172 0.000000 8 O 1.313156 2.011838 0.000000 9 O 1.259934 2.036495 2.298364 0.000000 10 H 2.036292 2.959001 1.053327 2.564708 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7812344 2.6033429 1.7950261 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.9709367327 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.405716596 A.U. after 10 cycles Convg = 0.5860D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004295468 0.000227545 0.000000002 2 1 0.000330518 -0.000020992 0.000000001 3 8 0.007983058 -0.003112791 0.000000002 4 1 0.001002519 -0.000146006 -0.000000001 5 8 0.004379102 -0.001526245 -0.000000006 6 6 -0.004295395 -0.000226566 -0.000000001 7 1 -0.000330365 0.000021181 0.000000000 8 8 -0.007990214 0.003111283 0.000000006 9 8 -0.004380324 0.001525949 -0.000000001 10 1 -0.000994367 0.000146644 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007990214 RMS 0.002764203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000048404 Magnitude of corrector gradient = 0.0158841488 Magnitude of analytic gradient = 0.0151401616 Magnitude of difference = 0.0012239654 Angle between gradients (degrees)= 3.5914 Pt 7 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10523 NET REACTION COORDINATE UP TO THIS POINT = 0.73635 # OF POINTS ALONG THE PATH = 7 # 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 1.820355 0.017578 0.000000 2 1 0 2.908154 -0.035605 -0.000001 3 8 0 1.243724 -1.164535 -0.000001 4 1 0 0.197574 -1.203984 0.000000 5 8 0 1.241308 1.135030 0.000001 6 6 0 -1.820356 -0.017582 0.000000 7 1 0 -2.908157 0.035593 0.000000 8 8 0 -1.243736 1.164536 -0.000001 9 8 0 -1.241299 -1.135029 0.000001 10 1 0 -0.197506 1.203995 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089098 0.000000 3 O 1.315255 2.011172 0.000000 4 H 2.031165 2.951670 1.046893 0.000000 5 O 1.258568 2.036850 2.299566 2.561322 0.000000 6 C 3.640881 4.728545 3.271710 2.340854 3.271438 7 H 4.728547 5.816747 4.321854 3.343968 4.292648 8 O 3.271723 4.321866 3.407643 2.772592 2.485220 9 O 3.271426 4.292633 2.485198 1.440525 3.364002 10 H 2.340801 3.343910 2.772558 2.440175 1.440466 6 7 8 9 10 6 C 0.000000 7 H 1.089100 0.000000 8 O 1.315254 2.011171 0.000000 9 O 1.258569 2.036853 2.299566 0.000000 10 H 2.031229 2.951744 1.046974 2.561355 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7748418 2.5858211 1.7860675 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.6118409000 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.406131680 A.U. after 10 cycles Convg = 0.7770D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004221765 -0.000207112 0.000000002 2 1 0.000403287 -0.000012260 0.000000001 3 8 0.008569218 -0.002651338 0.000000001 4 1 0.000004116 -0.000155641 0.000000000 5 8 0.003738882 -0.001549516 -0.000000006 6 6 -0.004221599 0.000205928 -0.000000001 7 1 -0.000403241 0.000012135 -0.000000001 8 8 -0.008529669 0.002654639 0.000000005 9 8 -0.003741565 0.001550938 -0.000000002 10 1 -0.000041195 0.000152227 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008569218 RMS 0.002763775 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= -0.0009398727 Current lowest Hessian eigenvalue = 0.0004345641 Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10615 NET REACTION COORDINATE UP TO THIS POINT = 0.84250 # 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 1.825671 0.017160 0.000000 2 1 0 2.913685 -0.035250 -0.000001 3 8 0 1.251354 -1.167021 -0.000001 4 1 0 0.204045 -1.204780 0.000000 5 8 0 1.244205 1.133313 0.000001 6 6 0 -1.825666 -0.017157 0.000000 7 1 0 -2.913675 0.035257 0.000000 8 8 0 -1.251334 1.167021 -0.000001 9 8 0 -1.244212 -1.133315 0.000001 10 1 0 -0.204279 1.204761 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089276 0.000000 3 O 1.316101 2.011031 0.000000 4 H 2.030469 2.951262 1.047989 0.000000 5 O 1.258531 2.037818 2.300345 2.559026 0.000000 6 C 3.651498 4.739385 3.284850 2.351633 3.278367 7 H 4.739380 5.827786 4.335082 3.355275 4.300430 8 O 3.284835 4.335071 3.422163 2.782727 2.495767 9 O 3.278379 4.300448 2.495794 1.450020 3.365980 10 H 2.351827 3.355492 2.782843 2.443894 1.450245 6 7 8 9 10 6 C 0.000000 7 H 1.089271 0.000000 8 O 1.316106 2.011036 0.000000 9 O 1.258530 2.037809 2.300347 0.000000 10 H 2.030266 2.951029 1.047736 2.558918 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7712166 2.5676511 1.7770363 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.2220805934 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.406523158 A.U. after 10 cycles Convg = 0.6299D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003842934 0.000020840 0.000000003 2 1 0.000290904 0.000073212 0.000000000 3 8 0.006375933 -0.002417198 0.000000003 4 1 0.001174337 -0.000099881 -0.000000001 5 8 0.003153539 -0.001956850 -0.000000007 6 6 -0.003843725 -0.000015535 0.000000000 7 1 -0.000290639 -0.000072401 0.000000000 8 8 -0.006495069 0.002405277 0.000000007 9 8 -0.003149326 0.001952164 -0.000000003 10 1 -0.001058889 0.000110372 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495069 RMS 0.002267268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10623 NET REACTION COORDINATE UP TO THIS POINT = 0.94872 # 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 1.830804 0.017516 0.000000 2 1 0 2.918798 -0.035105 -0.000001 3 8 0 1.257897 -1.169413 -0.000001 4 1 0 0.218821 -1.206711 0.000000 5 8 0 1.247655 1.131257 0.000001 6 6 0 -1.830824 -0.017538 0.000000 7 1 0 -2.918843 0.035040 0.000000 8 8 0 -1.258006 1.169415 -0.000001 9 8 0 -1.247594 -1.131245 0.000001 10 1 0 -0.217778 1.206819 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089266 0.000000 3 O 1.317962 2.011280 0.000000 4 H 2.024160 2.943219 1.039745 0.000000 5 O 1.257172 2.037920 2.300692 2.554328 0.000000 6 C 3.661796 4.749655 3.296515 2.369636 3.285843 7 H 4.749679 5.838062 4.346937 3.374445 4.308294 8 O 3.296608 4.347018 3.435096 2.797676 2.505952 9 O 3.285756 4.308172 2.505782 1.468355 3.368261 10 H 2.368783 3.373498 2.797158 2.452701 1.467380 6 7 8 9 10 6 C 0.000000 7 H 1.089288 0.000000 8 O 1.317945 2.011264 0.000000 9 O 1.257179 2.037963 2.300684 0.000000 10 H 2.025085 2.944285 1.040900 2.554812 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7692536 2.5503355 1.7685408 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.9014203446 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.406870802 A.U. after 11 cycles Convg = 0.5353D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003633247 -0.000092757 0.000000001 2 1 0.000282831 -0.000071498 0.000000001 3 8 0.008302337 -0.002237441 0.000000002 4 1 -0.000881655 -0.000114987 0.000000001 5 8 0.002715859 -0.001831479 -0.000000006 6 6 -0.003626000 0.000071424 -0.000000001 7 1 -0.000283122 0.000068638 0.000000000 8 8 -0.007720366 0.002292212 0.000000006 9 8 -0.002740268 0.001852197 -0.000000003 10 1 0.000317137 0.000063693 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008302337 RMS 0.002502601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.830836 0.017277 0.000000 2 1 0 2.918909 -0.035092 -0.000001 3 8 0 1.258337 -1.169430 -0.000001 4 1 0 0.214619 -1.206507 0.000000 5 8 0 1.247437 1.131290 0.000001 6 6 0 -1.830831 -0.017279 0.000000 7 1 0 -2.918888 0.035083 0.000000 8 8 0 -1.258278 1.169435 -0.000001 9 8 0 -1.247439 -1.131287 0.000001 10 1 0 -0.215538 1.206430 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089332 0.000000 3 O 1.317584 2.011025 0.000000 4 H 2.027265 2.947099 1.044376 0.000000 5 O 1.257529 2.038201 2.300746 2.555779 0.000000 6 C 3.661830 4.749773 3.297031 2.366037 3.285567 7 H 4.749757 5.838218 4.347420 3.370521 4.308125 8 O 3.296982 4.347387 3.435642 2.795447 2.506006 9 O 3.285571 4.308143 2.506066 1.463992 3.368036 10 H 2.366798 3.371370 2.795893 2.450979 1.464904 6 7 8 9 10 6 C 0.000000 7 H 1.089316 0.000000 8 O 1.317614 2.011064 0.000000 9 O 1.257522 2.038176 2.300747 0.000000 10 H 2.026483 2.946210 1.043396 2.555336 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7691438 2.5501509 1.7684417 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.8816524641 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.406878614 A.U. after 10 cycles Convg = 0.6656D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003616128 -0.000173178 0.000000002 2 1 0.000263494 0.000034362 0.000000001 3 8 0.006211618 -0.002255876 0.000000004 4 1 0.000885691 -0.000020882 -0.000000001 5 8 0.002599631 -0.001849451 -0.000000007 6 6 -0.003609219 0.000199730 -0.000000001 7 1 -0.000259820 -0.000030893 0.000000000 8 8 -0.006692622 0.002201153 0.000000006 9 8 -0.002593287 0.001831022 -0.000000004 10 1 -0.000421614 0.000064013 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006692622 RMS 0.002166751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026968 Magnitude of corrector gradient = 0.0124618752 Magnitude of analytic gradient = 0.0118677843 Magnitude of difference = 0.0011199714 Angle between gradients (degrees)= 4.4742 Pt 10 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10580 NET REACTION COORDINATE UP TO THIS POINT = 1.05452 # OF POINTS ALONG THE PATH = 10 # 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 1.835967 0.017245 0.000000 2 1 0 2.923946 -0.034919 -0.000001 3 8 0 1.265157 -1.171894 -0.000001 4 1 0 0.227764 -1.207501 0.000000 5 8 0 1.250515 1.129216 0.000001 6 6 0 -1.836072 -0.017365 0.000000 7 1 0 -2.924170 0.034571 0.000000 8 8 0 -1.265658 1.171910 -0.000001 9 8 0 -1.250196 -1.129150 0.000001 10 1 0 -0.223374 1.207968 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089230 0.000000 3 O 1.319043 2.011043 0.000000 4 H 2.021465 2.940127 1.038005 0.000000 5 O 1.256676 2.038525 2.301157 2.550739 0.000000 6 C 3.672202 4.760051 3.309164 2.382403 3.292669 7 H 4.760168 5.848529 4.359589 3.387835 4.315813 8 O 3.309581 4.359957 3.449412 2.809253 2.516535 9 O 3.292206 4.315183 2.515717 1.480035 3.369536 10 H 2.378803 3.383843 2.807039 2.457238 1.475991 6 7 8 9 10 6 C 0.000000 7 H 1.089336 0.000000 8 O 1.318995 2.011020 0.000000 9 O 1.256709 2.038733 2.301112 0.000000 10 H 2.025398 2.944683 1.042908 2.552740 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7674559 2.5329469 1.7599941 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.5458008610 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407196814 A.U. after 10 cycles Convg = 0.9679D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003312104 -0.000372054 0.000000001 2 1 0.000294611 0.000007128 0.000000001 3 8 0.007635422 -0.001866137 0.000000003 4 1 -0.000970085 -0.000161640 0.000000001 5 8 0.002066999 -0.001772390 -0.000000007 6 6 -0.003257774 0.000294421 -0.000000001 7 1 -0.000286488 -0.000017442 0.000000000 8 8 -0.005172231 0.002084745 0.000000008 9 8 -0.002191963 0.001859993 -0.000000004 10 1 -0.001430596 -0.000056624 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007635422 RMS 0.002109920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.836011 0.017126 0.000000 2 1 0 2.924198 -0.034689 -0.000001 3 8 0 1.265591 -1.171876 -0.000001 4 1 0 0.222892 -1.207796 0.000000 5 8 0 1.250154 1.129143 0.000001 6 6 0 -1.835991 -0.017136 0.000000 7 1 0 -2.924103 0.034635 0.000000 8 8 0 -1.265310 1.171895 -0.000001 9 8 0 -1.250159 -1.129128 0.000001 10 1 0 -0.227260 1.207424 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089421 0.000000 3 O 1.318751 2.011012 0.000000 4 H 2.025484 2.945036 1.043318 0.000000 5 O 1.256905 2.038855 2.301071 2.552753 0.000000 6 C 3.672161 4.760221 3.309567 2.378375 3.292149 7 H 4.760146 5.848712 4.359955 3.383373 4.315365 8 O 3.309332 4.359796 3.449453 2.806719 2.515827 9 O 3.292163 4.315444 2.516113 1.475150 3.369177 10 H 2.381994 3.387408 2.808856 2.456812 1.479487 6 7 8 9 10 6 C 0.000000 7 H 1.089343 0.000000 8 O 1.318890 2.011208 0.000000 9 O 1.256871 2.038733 2.301073 0.000000 10 H 2.021772 2.940816 1.038657 2.550646 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7678550 2.5331096 1.7601098 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.5478101929 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407196387 A.U. after 10 cycles Convg = 0.7476D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003304984 -0.000063793 0.000000002 2 1 0.000229203 0.000029053 0.000000001 3 8 0.005003624 -0.002187467 0.000000005 4 1 0.001522091 0.000053119 -0.000000001 5 8 0.002212554 -0.001979021 -0.000000007 6 6 -0.003276504 0.000190438 -0.000000001 7 1 -0.000212133 -0.000011733 0.000000000 8 8 -0.007353051 0.001924190 0.000000006 9 8 -0.002180172 0.001888494 -0.000000004 10 1 0.000749404 0.000156719 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007353051 RMS 0.002077062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000139803 Magnitude of corrector gradient = 0.0115528202 Magnitude of analytic gradient = 0.0113765380 Magnitude of difference = 0.0033050223 Angle between gradients (degrees)= 16.5516 Pt 11 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835977 0.017111 0.000000 2 1 0 2.924244 -0.034634 -0.000001 3 8 0 1.265307 -1.171854 -0.000001 4 1 0 0.227040 -1.207536 0.000000 5 8 0 1.250085 1.129119 0.000001 6 6 0 -1.836008 -0.017144 0.000000 7 1 0 -2.924339 0.034517 0.000000 8 8 0 -1.265623 1.171845 -0.000001 9 8 0 -1.249971 -1.129103 0.000001 10 1 0 -0.223755 1.207864 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089497 0.000000 3 O 1.318826 2.011304 0.000000 4 H 2.021989 2.941192 1.038880 0.000000 5 O 1.256914 2.038905 2.301024 2.550800 0.000000 6 C 3.672144 4.760284 3.309306 2.381848 3.292094 7 H 4.760347 5.848991 4.359869 3.387312 4.315549 8 O 3.309582 4.360112 3.449425 2.808825 2.516070 9 O 3.291942 4.315314 2.515641 1.479092 3.368954 10 H 2.379157 3.384331 2.807199 2.457107 1.475941 6 7 8 9 10 6 C 0.000000 7 H 1.089556 0.000000 8 O 1.318724 2.011182 0.000000 9 O 1.256938 2.038999 2.301002 0.000000 10 H 2.024847 2.944469 1.042491 2.552359 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7681334 2.5332079 1.7601831 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.5512783377 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407197952 A.U. after 11 cycles Convg = 0.5603D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003340458 -0.000065959 0.000000002 2 1 0.000114712 0.000012191 0.000000000 3 8 0.007239648 -0.002013967 0.000000003 4 1 -0.000616295 -0.000123002 0.000000000 5 8 0.002235632 -0.001950795 -0.000000007 6 6 -0.003351748 -0.000032940 -0.000000001 7 1 -0.000126021 -0.000022080 0.000000000 8 8 -0.005400684 0.002217680 0.000000007 9 8 -0.002287416 0.002017439 -0.000000004 10 1 -0.001148284 -0.000038567 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007239648 RMS 0.002103988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000105173 Magnitude of corrector gradient = 0.0119983864 Magnitude of analytic gradient = 0.0115240193 Magnitude of difference = 0.0029741524 Angle between gradients (degrees)= 14.3437 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0011878200 Current lowest Hessian eigenvalue = 0.0004345641 Pt 11 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10504 NET REACTION COORDINATE UP TO THIS POINT = 1.15956 # OF POINTS ALONG THE PATH = 11 # 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 1.841126 0.017108 0.000000 2 1 0 2.929579 -0.033795 -0.000001 3 8 0 1.273186 -1.174308 -0.000001 4 1 0 0.230098 -1.209307 0.000000 5 8 0 1.252297 1.126816 0.000001 6 6 0 -1.841009 -0.016915 0.000000 7 1 0 -2.929232 0.034277 0.000000 8 8 0 -1.272123 1.174280 -0.000001 9 8 0 -1.252907 -1.126908 0.000001 10 1 0 -0.239954 1.208348 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089642 0.000000 3 O 1.319859 2.011071 0.000000 4 H 2.024724 2.944321 1.043675 0.000000 5 O 1.256253 2.039679 2.301218 2.549973 0.000000 6 C 3.682293 4.770618 3.322313 2.389829 3.297979 7 H 4.770389 5.859206 4.372756 3.395271 4.321901 8 O 3.321351 4.371927 3.463302 2.817473 2.524867 9 O 3.298760 4.322972 2.526538 1.485292 3.369765 10 H 2.397905 3.404241 2.822524 2.462926 1.494477 6 7 8 9 10 6 C 0.000000 7 H 1.089426 0.000000 8 O 1.320067 2.011371 0.000000 9 O 1.256163 2.039219 2.301268 0.000000 10 H 2.016097 2.934392 1.032732 2.545485 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7674872 2.5165108 1.7520458 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.2288709075 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407465070 A.U. after 11 cycles Convg = 0.5370D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003065014 -0.000005825 0.000000002 2 1 0.000120572 0.000041947 0.000000001 3 8 0.003159159 -0.002193334 0.000000006 4 1 0.002777679 0.000174853 -0.000000002 5 8 0.001932378 -0.002035726 -0.000000007 6 6 -0.003104402 0.000247421 -0.000000001 7 1 -0.000118290 0.000004364 0.000000000 8 8 -0.008846435 0.001645464 0.000000004 9 8 -0.001687385 0.001813938 -0.000000005 10 1 0.002701710 0.000306897 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.008846435 RMS 0.002191168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.841080 0.016927 0.000000 2 1 0 2.929520 -0.033849 -0.000001 3 8 0 1.272545 -1.174288 -0.000001 4 1 0 0.235431 -1.208750 0.000000 5 8 0 1.252441 1.126804 0.000001 6 6 0 -1.841070 -0.016919 0.000000 7 1 0 -2.929488 0.034007 0.000000 8 8 0 -1.272858 1.174270 -0.000001 9 8 0 -1.252461 -1.126817 0.000001 10 1 0 -0.233574 1.208902 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089624 0.000000 3 O 1.319934 2.011509 0.000000 4 H 2.019998 2.939135 1.037687 0.000000 5 O 1.256313 2.039537 2.301180 2.547375 0.000000 6 C 3.682305 4.770621 3.321762 2.394226 3.298167 7 H 4.770599 5.859402 4.372306 3.400170 4.322353 8 O 3.322055 4.372589 3.463351 2.820234 2.525744 9 O 3.298204 4.322447 2.525452 1.490146 3.369472 10 H 2.392696 3.398470 2.819219 2.462724 1.488281 6 7 8 9 10 6 C 0.000000 7 H 1.089609 0.000000 8 O 1.319771 2.011125 0.000000 9 O 1.256318 2.039591 2.301178 0.000000 10 H 2.021554 2.940804 1.039860 2.548277 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7678413 2.5165928 1.7521182 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.2286432614 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407492544 A.U. after 10 cycles Convg = 0.8976D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003032769 -0.000109939 0.000000002 2 1 0.000037082 0.000006380 0.000000000 3 8 0.006327500 -0.001871479 0.000000004 4 1 -0.000239112 -0.000081224 0.000000000 5 8 0.001833057 -0.001936328 -0.000000008 6 6 -0.003118547 0.000003990 0.000000000 7 1 -0.000086229 -0.000043998 0.000000000 8 8 -0.005099020 0.002057476 0.000000007 9 8 -0.001845240 0.001976011 -0.000000005 10 1 -0.000842260 -0.000000888 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006327500 RMS 0.001896585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000109241 Magnitude of corrector gradient = 0.0111605344 Magnitude of analytic gradient = 0.0103880216 Magnitude of difference = 0.0022487394 Angle between gradients (degrees)= 11.2560 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0007502796 Current lowest Hessian eigenvalue = 0.0004345641 Pt 12 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10458 NET REACTION COORDINATE UP TO THIS POINT = 1.26414 # OF POINTS ALONG THE PATH = 12 # 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 1.846110 0.016808 0.000000 2 1 0 2.934330 -0.033108 -0.000001 3 8 0 1.280233 -1.176830 -0.000001 4 1 0 0.242931 -1.209837 0.000000 5 8 0 1.254531 1.124317 0.000001 6 6 0 -1.846195 -0.016675 0.000000 7 1 0 -2.934364 0.033263 0.000000 8 8 0 -1.279852 1.176762 -0.000001 9 8 0 -1.254967 -1.124349 0.000001 10 1 0 -0.244084 1.209791 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089364 0.000000 3 O 1.320980 2.011004 0.000000 4 H 2.018624 2.937400 1.037827 0.000000 5 O 1.255604 2.039940 2.301290 2.543936 0.000000 6 C 3.692457 4.780554 3.334744 2.405844 3.303992 7 H 4.780502 5.869069 4.384878 3.411817 4.328653 8 O 3.334236 4.384418 3.477561 2.831029 2.534926 9 O 3.304379 4.329090 2.535744 1.500336 3.369582 10 H 2.406682 3.412787 2.831873 2.468154 1.501051 6 7 8 9 10 6 C 0.000000 7 H 1.089313 0.000000 8 O 1.320998 2.011218 0.000000 9 O 1.255585 2.039715 2.301246 0.000000 10 H 2.017667 2.936294 1.036294 2.543639 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7681754 2.5001637 1.7441693 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.9161068162 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407761698 A.U. after 10 cycles Convg = 0.9682D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002668078 -0.000274873 0.000000001 2 1 0.000246506 0.000058405 0.000000001 3 8 0.004617406 -0.001765590 0.000000005 4 1 0.000773457 -0.000062378 -0.000000001 5 8 0.001428697 -0.001806565 -0.000000007 6 6 -0.002625302 0.000303322 0.000000000 7 1 -0.000258835 -0.000010946 0.000000000 8 8 -0.005532070 0.001721910 0.000000007 9 8 -0.001315860 0.001750480 -0.000000005 10 1 -0.000002077 0.000086235 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005532070 RMS 0.001663594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10624 NET REACTION COORDINATE UP TO THIS POINT = 1.37038 # 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 1.851194 0.016190 0.000000 2 1 0 2.939455 -0.032284 -0.000001 3 8 0 1.287317 -1.179460 -0.000001 4 1 0 0.253253 -1.210944 0.000000 5 8 0 1.256561 1.121542 0.000001 6 6 0 -1.851195 -0.016206 0.000000 7 1 0 -2.939468 0.032328 0.000000 8 8 0 -1.287566 1.179505 -0.000001 9 8 0 -1.256606 -1.121579 0.000001 10 1 0 -0.251609 1.210936 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089341 0.000000 3 O 1.321943 2.011360 0.000000 4 H 2.014763 2.933414 1.034543 0.000000 5 O 1.255146 2.040453 2.301207 2.539117 0.000000 6 C 3.702530 4.790677 3.347151 2.419938 3.309473 7 H 4.790689 5.879278 4.397061 3.426251 4.335095 8 O 3.347404 4.397288 3.492096 2.844006 2.544787 9 O 3.309522 4.335146 2.544581 1.512501 3.368619 10 H 2.418511 3.424688 2.842936 2.473942 1.510816 6 7 8 9 10 6 C 0.000000 7 H 1.089355 0.000000 8 O 1.321893 2.011168 0.000000 9 O 1.255143 2.040472 2.301291 0.000000 10 H 2.016073 2.934912 1.036434 2.539811 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7693790 2.4842077 1.7364979 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.6113948080 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408005963 A.U. after 10 cycles Convg = 0.8494D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002220363 -0.000210522 0.000000001 2 1 0.000230947 0.000030654 0.000000001 3 8 0.005024394 -0.001584040 0.000000005 4 1 -0.000049648 -0.000127549 0.000000000 5 8 0.001114467 -0.001783164 -0.000000008 6 6 -0.002291447 0.000176989 0.000000000 7 1 -0.000252201 -0.000048989 0.000000000 8 8 -0.003965997 0.001653958 0.000000007 9 8 -0.001111132 0.001817713 -0.000000006 10 1 -0.000919746 0.000074951 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.005024394 RMS 0.001488016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10631 NET REACTION COORDINATE UP TO THIS POINT = 1.47669 # 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 1.856051 0.015819 0.000000 2 1 0 2.944487 -0.031291 -0.000001 3 8 0 1.294990 -1.182223 -0.000001 4 1 0 0.261589 -1.212796 0.000000 5 8 0 1.258245 1.118649 0.000001 6 6 0 -1.856091 -0.015747 0.000000 7 1 0 -2.944523 0.031402 0.000000 8 8 0 -1.294625 1.182180 -0.000001 9 8 0 -1.258393 -1.118648 0.000001 10 1 0 -0.262752 1.212740 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089456 0.000000 3 O 1.322912 2.011339 0.000000 4 H 2.012909 2.931534 1.033853 0.000000 5 O 1.254433 2.041022 2.301165 2.535539 0.000000 6 C 3.712275 4.800603 3.360056 2.432590 3.314505 7 H 4.800599 5.889344 4.409803 3.439067 4.341125 8 O 3.359636 4.409375 3.506638 2.856171 2.553661 9 O 3.314630 4.341261 2.554175 1.522895 3.367338 10 H 2.433504 3.440057 2.856993 2.481563 1.523905 6 7 8 9 10 6 C 0.000000 7 H 1.089453 0.000000 8 O 1.322979 2.011579 0.000000 9 O 1.254445 2.040992 2.301113 0.000000 10 H 2.011942 2.930436 1.032326 2.535088 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7710236 2.4686487 1.7290287 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.3220471117 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408226039 A.U. after 10 cycles Convg = 0.9239D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002078339 -0.000271278 0.000000002 2 1 0.000182938 0.000044911 0.000000000 3 8 0.003908469 -0.001563560 0.000000006 4 1 0.000535004 -0.000062516 0.000000000 5 8 0.000823745 -0.001625250 -0.000000008 6 6 -0.001994630 0.000309709 0.000000000 7 1 -0.000159184 -0.000019706 0.000000000 8 8 -0.004841761 0.001487176 0.000000007 9 8 -0.000799509 0.001602634 -0.000000006 10 1 0.000266589 0.000097880 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004841761 RMS 0.001400028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10630 NET REACTION COORDINATE UP TO THIS POINT = 1.58299 # 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 1.860785 0.015048 0.000000 2 1 0 2.949340 -0.029952 -0.000001 3 8 0 1.302293 -1.185039 -0.000001 4 1 0 0.270691 -1.214250 0.000000 5 8 0 1.259460 1.115649 0.000001 6 6 0 -1.860777 -0.015076 0.000000 7 1 0 -2.949337 0.029978 0.000000 8 8 0 -1.302546 1.185079 -0.000001 9 8 0 -1.259449 -1.115667 0.000001 10 1 0 -0.269503 1.214210 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089485 0.000000 3 O 1.323678 2.011714 0.000000 4 H 2.009869 2.928775 1.032015 0.000000 5 O 1.254159 2.041592 2.301086 2.531025 0.000000 6 C 3.721684 4.810140 3.372510 2.445643 3.318797 7 H 4.810145 5.898982 4.421834 3.452054 4.346567 8 O 3.372779 4.422085 3.521738 2.869120 2.562946 9 O 3.318791 4.346571 2.562680 1.533312 3.365066 10 H 2.444610 3.450926 2.868263 2.487815 1.532136 6 7 8 9 10 6 C 0.000000 7 H 1.089492 0.000000 8 O 1.323629 2.011511 0.000000 9 O 1.254151 2.041623 2.301149 0.000000 10 H 2.010795 2.929832 1.033454 2.531466 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7728824 2.4537000 1.7218477 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.0329907960 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408422435 A.U. after 10 cycles Convg = 0.9710D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001657497 -0.000159761 0.000000001 2 1 0.000137148 0.000037841 0.000000001 3 8 0.003764296 -0.001384453 0.000000006 4 1 0.000212542 -0.000102525 0.000000000 5 8 0.000595642 -0.001631897 -0.000000008 6 6 -0.001728823 0.000134830 0.000000000 7 1 -0.000156444 -0.000060363 0.000000000 8 8 -0.002911260 0.001440406 0.000000008 9 8 -0.000600193 0.001653878 -0.000000007 10 1 -0.000970404 0.000072046 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003764296 RMS 0.001148637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10627 NET REACTION COORDINATE UP TO THIS POINT = 1.68926 # 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 1.865372 0.014733 0.000000 2 1 0 2.954053 -0.028895 -0.000001 3 8 0 1.309829 -1.187997 -0.000001 4 1 0 0.280880 -1.216834 0.000000 5 8 0 1.260843 1.112452 0.000001 6 6 0 -1.865393 -0.014659 0.000000 7 1 0 -2.954065 0.029004 0.000000 8 8 0 -1.309491 1.187943 -0.000001 9 8 0 -1.260950 -1.112442 0.000001 10 1 0 -0.282001 1.216807 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089555 0.000000 3 O 1.324835 2.011714 0.000000 4 H 2.006831 2.925244 1.029352 0.000000 5 O 1.253173 2.041968 2.300970 2.527033 0.000000 6 C 3.730880 4.819467 3.385078 2.460023 3.323211 7 H 4.819458 5.908402 4.434172 3.466552 4.351932 8 O 3.384697 4.433791 3.536372 2.883094 2.571443 9 O 3.323313 4.352048 2.571888 1.545360 3.362973 10 H 2.460933 3.467538 2.883922 2.497887 1.546369 6 7 8 9 10 6 C 0.000000 7 H 1.089548 0.000000 8 O 1.324869 2.011905 0.000000 9 O 1.253187 2.041945 2.300897 0.000000 10 H 2.005900 2.924175 1.027895 2.526606 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7752126 2.4390006 1.7148017 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.7730615960 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408594303 A.U. after 11 cycles Convg = 0.6378D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001614644 -0.000389950 0.000000001 2 1 0.000116745 0.000024122 0.000000000 3 8 0.003776135 -0.001326255 0.000000006 4 1 -0.000142944 -0.000056412 0.000000000 5 8 0.000336061 -0.001304616 -0.000000008 6 6 -0.001541626 0.000402420 0.000000000 7 1 -0.000098686 -0.000003318 0.000000000 8 8 -0.004679134 0.001278662 0.000000006 9 8 -0.000322560 0.001285105 -0.000000007 10 1 0.000941365 0.000090243 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004679134 RMS 0.001282673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10613 NET REACTION COORDINATE UP TO THIS POINT = 1.79539 # 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 1.869649 0.013533 0.000000 2 1 0 2.958510 -0.026596 -0.000001 3 8 0 1.317540 -1.191012 -0.000001 4 1 0 0.286657 -1.218008 0.000000 5 8 0 1.260805 1.109298 0.000001 6 6 0 -1.869633 -0.013554 0.000000 7 1 0 -2.958503 0.026611 0.000000 8 8 0 -1.317720 1.191045 -0.000001 9 8 0 -1.260782 -1.109307 0.000001 10 1 0 -0.285706 1.218007 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089600 0.000000 3 O 1.325048 2.012125 0.000000 4 H 2.005632 2.925451 1.031237 0.000000 5 O 1.253552 2.042659 2.301009 2.522958 0.000000 6 C 3.739381 4.828161 3.397717 2.469877 3.325724 7 H 4.828170 5.917252 4.446026 3.475649 4.356004 8 O 3.397920 4.446211 3.552293 2.894401 2.579821 9 O 3.325713 4.355994 2.579616 1.551252 3.358662 10 H 2.469072 3.474763 2.893747 2.502352 1.550328 6 7 8 9 10 6 C 0.000000 7 H 1.089610 0.000000 8 O 1.325016 2.011983 0.000000 9 O 1.253544 2.042686 2.301056 0.000000 10 H 2.006382 2.926306 1.032366 2.523324 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7777695 2.4254862 1.7083339 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.4920379316 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408744463 A.U. after 11 cycles Convg = 0.6057D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001078015 0.000093117 0.000000002 2 1 0.000063806 0.000049461 0.000000000 3 8 0.001882515 -0.001161848 0.000000007 4 1 0.001043233 -0.000088854 -0.000000001 5 8 0.000256981 -0.001610522 -0.000000009 6 6 -0.001128740 -0.000106197 0.000000001 7 1 -0.000074683 -0.000065551 0.000000000 8 8 -0.001214938 0.001204641 0.000000008 9 8 -0.000259658 0.001626545 -0.000000008 10 1 -0.001646531 0.000059208 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882515 RMS 0.000805754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869636 0.014006 0.000000 2 1 0 2.958561 -0.026839 -0.000001 3 8 0 1.317180 -1.190956 -0.000001 4 1 0 0.290495 -1.219075 0.000000 5 8 0 1.261222 1.109171 0.000001 6 6 0 -1.869650 -0.014000 0.000000 7 1 0 -2.958573 0.026838 0.000000 8 8 0 -1.317176 1.190965 -0.000001 9 8 0 -1.261257 -1.109176 0.000001 10 1 0 -0.290596 1.219041 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089691 0.000000 3 O 1.325572 2.012288 0.000000 4 H 2.003540 2.922329 1.027070 0.000000 5 O 1.252818 2.042420 2.300808 2.522507 0.000000 6 C 3.739391 4.828229 3.397221 2.473547 3.326240 7 H 4.828226 5.917378 4.445794 3.479762 4.356388 8 O 3.397205 4.445782 3.551532 2.897050 2.579696 9 O 3.326263 4.356411 2.579734 1.555639 3.359161 10 H 2.473602 3.479833 2.897072 2.506407 1.555703 6 7 8 9 10 6 C 0.000000 7 H 1.089688 0.000000 8 O 1.325582 2.012306 0.000000 9 O 1.252818 2.042403 2.300820 0.000000 10 H 2.003448 2.922234 1.026964 2.522455 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7781092 2.4254842 1.7083626 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.5213438719 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408746270 A.U. after 10 cycles Convg = 0.5747D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001340310 -0.000189628 0.000000002 2 1 0.000009136 -0.000031948 0.000000000 3 8 0.003986963 -0.001227742 0.000000005 4 1 -0.000707111 -0.000065389 0.000000000 5 8 0.000225834 -0.001284953 -0.000000008 6 6 -0.001340956 0.000193805 0.000000001 7 1 -0.000009791 0.000035093 0.000000000 8 8 -0.004051159 0.001212454 0.000000006 9 8 -0.000220200 0.001284579 -0.000000007 10 1 0.000766975 0.000073728 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051159 RMS 0.001203528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000106954 Magnitude of corrector gradient = 0.0055929383 Magnitude of analytic gradient = 0.0065919951 Magnitude of difference = 0.0022161562 Angle between gradients (degrees)= 18.7500 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000579662 Current lowest Hessian eigenvalue = 0.0004345641 Pt 18 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10542 NET REACTION COORDINATE UP TO THIS POINT = 1.90081 # OF POINTS ALONG THE PATH = 18 # 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 1.873773 0.013043 0.000000 2 1 0 2.962789 -0.024848 -0.000001 3 8 0 1.325150 -1.194057 -0.000001 4 1 0 0.296373 -1.220756 0.000000 5 8 0 1.261178 1.105945 0.000001 6 6 0 -1.873712 -0.013023 0.000000 7 1 0 -2.962728 0.024876 0.000000 8 8 0 -1.324998 1.194045 -0.000001 9 8 0 -1.261130 -1.105937 0.000001 10 1 0 -0.296783 1.220768 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089675 0.000000 3 O 1.325925 2.012191 0.000000 4 H 2.002610 2.922323 1.029123 0.000000 5 O 1.252880 2.043079 2.300891 2.518806 0.000000 6 C 3.747575 4.836516 3.409921 2.483524 3.328607 7 H 4.836515 5.925726 4.457768 3.489031 4.360056 8 O 3.409824 4.457669 3.567396 2.908626 2.587676 9 O 3.328623 4.360075 2.587781 1.561730 3.354767 10 H 2.483931 3.489465 2.908960 2.512543 1.562187 6 7 8 9 10 6 C 0.000000 7 H 1.089675 0.000000 8 O 1.325934 2.012241 0.000000 9 O 1.252884 2.043080 2.300869 0.000000 10 H 2.002235 2.921886 1.028562 2.518635 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7809741 2.4122445 1.7020323 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.2565997908 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408882875 A.U. after 10 cycles Convg = 0.6974D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000991406 0.000085756 0.000000002 2 1 0.000031095 0.000041533 0.000000000 3 8 0.001801590 -0.001113719 0.000000007 4 1 0.000752684 -0.000065716 0.000000000 5 8 0.000122680 -0.001433198 -0.000000008 6 6 -0.000974812 -0.000081593 0.000000001 7 1 -0.000023014 -0.000037320 0.000000000 8 8 -0.002135619 0.001096799 0.000000007 9 8 -0.000121724 0.001426712 -0.000000008 10 1 -0.000444287 0.000080746 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135619 RMS 0.000754893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10618 NET REACTION COORDINATE UP TO THIS POINT = 2.00698 # 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 1.877856 0.012476 0.000000 2 1 0 2.966845 -0.023610 -0.000001 3 8 0 1.332148 -1.197276 -0.000001 4 1 0 0.308064 -1.223564 0.000000 5 8 0 1.261774 1.102157 0.000001 6 6 0 -1.877859 -0.012529 0.000000 7 1 0 -2.966850 0.023514 0.000000 8 8 0 -1.332404 1.197325 -0.000001 9 8 0 -1.261710 -1.102165 0.000001 10 1 0 -0.307503 1.223596 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089587 0.000000 3 O 1.327138 2.012392 0.000000 4 H 1.998009 2.917020 1.024422 0.000000 5 O 1.251784 2.043189 2.300510 2.513671 0.000000 6 C 3.755798 4.844716 3.421662 2.498973 3.331639 7 H 4.844718 5.933882 4.468972 3.504321 4.364026 8 O 3.421934 4.469253 3.582450 2.924353 2.595922 9 O 3.331561 4.363938 2.595601 1.574461 3.350672 10 H 2.498521 3.503837 2.923881 2.523394 1.573968 6 7 8 9 10 6 C 0.000000 7 H 1.089587 0.000000 8 O 1.327127 2.012273 0.000000 9 O 1.251777 2.043197 2.300576 0.000000 10 H 1.998505 2.917588 1.025237 2.513897 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7852840 2.3990439 1.6958204 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.0386431559 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408995598 A.U. after 10 cycles Convg = 0.9232D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908941 -0.000410700 0.000000000 2 1 0.000089302 0.000004581 0.000000001 3 8 0.003321411 -0.000898371 0.000000005 4 1 -0.000910502 -0.000129991 0.000000001 5 8 -0.000165457 -0.000862040 -0.000000008 6 6 -0.000953464 0.000406272 0.000000000 7 1 -0.000101621 -0.000017346 0.000000000 8 8 -0.002790720 0.000914399 0.000000006 9 8 0.000156475 0.000880039 -0.000000007 10 1 0.000445635 0.000113158 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003321411 RMS 0.000916105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10617 NET REACTION COORDINATE UP TO THIS POINT = 2.11316 # 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 1.881407 0.011287 0.000000 2 1 0 2.970595 -0.020939 -0.000001 3 8 0 1.340258 -1.200710 -0.000001 4 1 0 0.312560 -1.226083 0.000000 5 8 0 1.260663 1.098725 0.000001 6 6 0 -1.881390 -0.011241 0.000000 7 1 0 -2.970577 0.020964 0.000000 8 8 0 -1.339999 1.200659 -0.000001 9 8 0 -1.260665 -1.098698 0.000001 10 1 0 -0.313449 1.226142 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089664 0.000000 3 O 1.327321 2.012427 0.000000 4 H 1.998091 2.918480 1.028011 0.000000 5 O 1.252136 2.043896 2.300812 2.510703 0.000000 6 C 3.762865 4.851994 3.434217 2.507838 3.332345 7 H 4.851994 5.941319 4.480600 3.511995 4.366344 8 O 3.433958 4.480348 3.598660 2.935988 2.602660 9 O 3.332369 4.366363 2.602922 1.578373 3.344513 10 H 2.508638 3.512855 2.936725 2.530868 1.579261 6 7 8 9 10 6 C 0.000000 7 H 1.089663 0.000000 8 O 1.327331 2.012576 0.000000 9 O 1.252143 2.043879 2.300726 0.000000 10 H 1.997388 2.917667 1.026867 2.510399 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7884232 2.3873615 1.6902425 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.7932591786 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409092002 A.U. after 11 cycles Convg = 0.5800D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000517925 0.000102372 0.000000001 2 1 0.000055737 0.000064857 0.000000000 3 8 0.000382542 -0.000804437 0.000000007 4 1 0.001302398 -0.000042138 -0.000000001 5 8 -0.000080895 -0.001223853 -0.000000008 6 6 -0.000465820 -0.000100926 0.000000001 7 1 -0.000038774 -0.000047701 0.000000000 8 8 -0.001091115 0.000788253 0.000000007 9 8 0.000083251 0.001200995 -0.000000008 10 1 -0.000665247 0.000062579 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302398 RMS 0.000523466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10608 NET REACTION COORDINATE UP TO THIS POINT = 2.21924 # 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 1.885058 0.010791 0.000000 2 1 0 2.974466 -0.018880 0.000000 3 8 0 1.346857 -1.204002 -0.000001 4 1 0 0.326689 -1.230162 0.000000 5 8 0 1.260726 1.094601 0.000001 6 6 0 -1.885120 -0.010881 0.000000 7 1 0 -2.974529 0.018778 0.000000 8 8 0 -1.347374 1.204100 -0.000001 9 8 0 -1.260702 -1.094628 0.000001 10 1 0 -0.325561 1.230178 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089812 0.000000 3 O 1.328676 2.013361 0.000000 4 H 1.992104 2.911688 1.020503 0.000000 5 O 1.250774 2.043709 2.300216 2.505384 0.000000 6 C 3.770240 4.859592 3.445172 2.525618 3.334431 7 H 4.859594 5.949114 4.491054 3.529574 4.369757 8 O 3.445665 4.491546 3.613563 2.954340 2.610397 9 O 3.334331 4.369655 2.609852 1.593167 3.339210 10 H 2.524627 3.528502 2.953339 2.545330 1.592070 6 7 8 9 10 6 C 0.000000 7 H 1.089813 0.000000 8 O 1.328664 2.013113 0.000000 9 O 1.250762 2.043741 2.300362 0.000000 10 H 1.993100 2.912820 1.022146 2.505835 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7939019 2.3752906 1.6846464 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.6131218193 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409164547 A.U. after 11 cycles Convg = 0.7927D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640493 -0.000452608 0.000000002 2 1 -0.000060733 -0.000101346 0.000000000 3 8 0.003753922 -0.000617490 0.000000005 4 1 -0.001911195 -0.000080481 0.000000001 5 8 -0.000382252 -0.000460601 -0.000000008 6 6 -0.000726563 0.000453648 0.000000001 7 1 0.000036123 0.000071995 0.000000000 8 8 -0.002666344 0.000642088 0.000000006 9 8 0.000372624 0.000498901 -0.000000007 10 1 0.000943924 0.000045894 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003753922 RMS 0.000977452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884867 0.010484 0.000000 2 1 0 2.974226 -0.018964 0.000000 3 8 0 1.347382 -1.204050 -0.000001 4 1 0 0.322507 -1.229815 0.000000 5 8 0 1.260168 1.094816 0.000001 6 6 0 -1.884962 -0.010502 0.000000 7 1 0 -2.974322 0.018843 0.000000 8 8 0 -1.347482 1.204059 -0.000001 9 8 0 -1.260217 -1.094810 0.000001 10 1 0 -0.323051 1.229862 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089758 0.000000 3 O 1.328150 2.012722 0.000000 4 H 1.994821 2.915095 1.025199 0.000000 5 O 1.251409 2.044139 2.300519 2.506615 0.000000 6 C 3.769887 4.859196 3.445664 2.521833 3.333702 7 H 4.859196 5.948668 4.491390 3.525369 4.369052 8 O 3.445678 4.491430 3.614039 2.951712 2.609937 9 O 3.333650 4.368976 2.609886 1.588471 3.338682 10 H 2.522257 3.525848 2.951994 2.542982 1.588967 6 7 8 9 10 6 C 0.000000 7 H 1.089755 0.000000 8 O 1.328174 2.012795 0.000000 9 O 1.251411 2.044108 2.300525 0.000000 10 H 1.994510 2.914756 1.024756 2.506467 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7933583 2.3756651 1.6847888 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.5940242266 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409174790 A.U. after 10 cycles Convg = 0.8276D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458699 -0.000086150 0.000000002 2 1 -0.000001634 0.000031390 0.000000000 3 8 0.001010605 -0.000730671 0.000000006 4 1 0.000459206 0.000012866 0.000000000 5 8 -0.000237067 -0.000840259 -0.000000008 6 6 -0.000446789 0.000092615 0.000000001 7 1 0.000006966 -0.000021011 0.000000000 8 8 -0.001276929 0.000699837 0.000000006 9 8 0.000233005 0.000838843 -0.000000008 10 1 -0.000206064 0.000002541 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276929 RMS 0.000442595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000024205 Magnitude of corrector gradient = 0.0030349916 Magnitude of analytic gradient = 0.0024241933 Magnitude of difference = 0.0009790180 Angle between gradients (degrees)= 16.2158 Pt 22 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10559 NET REACTION COORDINATE UP TO THIS POINT = 2.32482 # OF POINTS ALONG THE PATH = 22 # 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 1.888137 0.009435 0.000000 2 1 0 2.977473 -0.016875 0.000000 3 8 0 1.354634 -1.207569 -0.000001 4 1 0 0.330781 -1.232545 0.000000 5 8 0 1.259110 1.090753 0.000001 6 6 0 -1.888191 -0.009510 0.000000 7 1 0 -2.977529 0.016627 0.000000 8 8 0 -1.354892 1.207623 -0.000001 9 8 0 -1.259025 -1.090744 0.000001 10 1 0 -0.331206 1.232677 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089654 0.000000 3 O 1.328806 2.012799 0.000000 4 H 1.991952 2.912530 1.024158 0.000000 5 O 1.250969 2.044410 2.300306 2.501901 0.000000 6 C 3.776376 4.865670 3.457059 2.533703 3.334079 7 H 4.865672 5.955097 4.501810 3.536290 4.370682 8 O 3.457296 4.502087 3.629695 2.965790 2.616614 9 O 3.333920 4.370482 2.616268 1.596117 3.331656 10 H 2.534128 3.536770 2.965950 2.552556 1.596636 6 7 8 9 10 6 C 0.000000 7 H 1.089652 0.000000 8 O 1.328842 2.012814 0.000000 9 O 1.250967 2.044390 2.300366 0.000000 10 H 1.991791 2.912353 1.023993 2.501826 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7991980 2.3648047 1.6798097 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.4073509307 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409238078 A.U. after 10 cycles Convg = 0.4915D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272785 -0.000166349 0.000000000 2 1 0.000075937 0.000044638 0.000000001 3 8 0.000714129 -0.000548275 0.000000006 4 1 0.000386040 -0.000049390 0.000000000 5 8 -0.000310853 -0.000616115 -0.000000007 6 6 -0.000283714 0.000182593 0.000000000 7 1 -0.000074552 -0.000042210 0.000000001 8 8 -0.000782938 0.000507151 0.000000006 9 8 0.000294421 0.000627172 -0.000000007 10 1 -0.000291257 0.000060786 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782938 RMS 0.000321872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10629 NET REACTION COORDINATE UP TO THIS POINT = 2.43111 # 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 1.890759 0.008053 0.000000 2 1 0 2.980244 -0.014420 0.000000 3 8 0 1.361602 -1.211526 -0.000001 4 1 0 0.339097 -1.235916 0.000000 5 8 0 1.257218 1.086391 0.000001 6 6 0 -1.890906 -0.008108 0.000000 7 1 0 -2.980396 0.014214 0.000000 8 8 0 -1.361886 1.211526 -0.000001 9 8 0 -1.257202 -1.086343 0.000001 10 1 0 -0.339547 1.236142 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089717 0.000000 3 O 1.329429 2.013222 0.000000 4 H 1.988747 2.909933 1.022796 0.000000 5 O 1.250674 2.044652 2.300287 2.497211 0.000000 6 C 3.781700 4.871154 3.468001 2.545668 3.332960 7 H 4.871159 5.960708 4.511695 3.547092 4.371148 8 O 3.468148 4.511878 3.645350 2.980490 2.622092 9 O 3.332771 4.370923 2.621795 1.603291 3.323114 10 H 2.546069 3.547523 2.980770 2.563520 1.603772 6 7 8 9 10 6 C 0.000000 7 H 1.089718 0.000000 8 O 1.329425 2.013239 0.000000 9 O 1.250668 2.044657 2.300253 0.000000 10 H 1.988687 2.909844 1.022636 2.497204 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8052425 2.3554327 1.6755792 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.2478345550 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409286334 A.U. after 10 cycles Convg = 0.5397D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173118 -0.000043868 0.000000000 2 1 0.000039358 0.000005310 0.000000001 3 8 0.000692150 -0.000322119 0.000000006 4 1 0.000085996 -0.000111618 0.000000000 5 8 -0.000255970 -0.000566791 -0.000000007 6 6 -0.000161956 0.000044928 0.000000000 7 1 -0.000034647 -0.000003251 0.000000001 8 8 -0.000774702 0.000337434 0.000000006 9 8 0.000234109 0.000559136 -0.000000007 10 1 0.000002544 0.000100840 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774702 RMS 0.000267334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10631 NET REACTION COORDINATE UP TO THIS POINT = 2.53742 # 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 1.893081 0.006929 0.000000 2 1 0 2.982724 -0.011627 0.000000 3 8 0 1.368676 -1.215248 -0.000001 4 1 0 0.346909 -1.240123 0.000000 5 8 0 1.254782 1.082058 0.000001 6 6 0 -1.893217 -0.006973 0.000000 7 1 0 -2.982862 0.011465 0.000000 8 8 0 -1.368981 1.215277 -0.000001 9 8 0 -1.254834 -1.082047 0.000001 10 1 0 -0.347154 1.240217 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089801 0.000000 3 O 1.329932 2.013419 0.000000 4 H 1.986401 2.908045 1.022070 0.000000 5 O 1.250331 2.044977 2.300127 2.493343 0.000000 6 C 3.786324 4.875943 3.478487 2.557112 3.331048 7 H 4.875946 5.965631 4.521140 3.557225 4.370789 8 O 3.478672 4.521353 3.660904 2.995541 2.627143 9 O 3.330952 4.370663 2.626889 1.609524 3.313838 10 H 2.557275 3.557415 2.995560 2.575618 1.609725 6 7 8 9 10 6 C 0.000000 7 H 1.089802 0.000000 8 O 1.329931 2.013399 0.000000 9 O 1.250327 2.044957 2.300158 0.000000 10 H 1.986402 2.908056 1.022131 2.493350 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8121014 2.3467906 1.6717693 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.1040012902 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409319327 A.U. after 10 cycles Convg = 0.7201D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077579 -0.000050721 0.000000001 2 1 -0.000003281 0.000009450 0.000000000 3 8 0.000375905 -0.000225309 0.000000005 4 1 0.000102220 -0.000052262 0.000000001 5 8 -0.000218797 -0.000362403 -0.000000007 6 6 -0.000101595 0.000047169 0.000000001 7 1 0.000002893 -0.000009109 0.000000000 8 8 -0.000307855 0.000220940 0.000000005 9 8 0.000212309 0.000368777 -0.000000007 10 1 -0.000139379 0.000053469 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375905 RMS 0.000158402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10630 NET REACTION COORDINATE UP TO THIS POINT = 2.64372 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Maximum number of steps reached. 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 1.801445 -0.003137 0.000000 2 1 0 2.890678 0.004947 -0.000002 3 8 0 1.217950 -1.145089 -0.000001 4 1 0 -0.037817 -1.187425 0.000000 5 8 0 1.216433 1.147530 0.000001 6 6 0 -1.801438 0.003135 0.000000 7 1 0 -2.890666 -0.004962 -0.000001 8 8 0 -1.217953 1.145092 -0.000001 9 8 0 -1.216423 -1.147531 0.000001 10 1 0 0.037615 1.187432 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089263 0.000000 3 O 1.282389 2.029927 0.000000 4 H 2.187560 3.161935 1.256480 0.000000 5 O 1.290842 2.026966 2.292620 2.650502 0.000000 6 C 3.602888 4.692116 3.230343 2.127861 3.227566 7 H 4.692111 5.781352 4.263873 3.088198 4.265736 8 O 3.230355 4.263892 3.343434 2.614069 2.434387 9 O 3.227563 4.265734 2.434374 1.179281 3.344562 10 H 2.128039 3.088404 2.614162 2.376055 1.179493 6 7 8 9 10 6 C 0.000000 7 H 1.089258 0.000000 8 O 1.282388 2.029924 0.000000 9 O 1.290843 2.026957 2.292624 0.000000 10 H 2.187390 3.161746 1.256282 2.650409 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8147354 2.6666359 1.8282164 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0791704204 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.401722065 A.U. after 13 cycles Convg = 0.8719D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208396 -0.003140352 -0.000000247 2 1 -0.000040288 0.000488757 0.000000106 3 8 0.002073433 0.001892602 0.000000065 4 1 -0.003226438 -0.000072862 0.000000035 5 8 -0.000876010 0.002002561 0.000000035 6 6 -0.000209680 0.003138406 -0.000000124 7 1 0.000040387 -0.000487736 0.000000055 8 8 -0.002078610 -0.001891250 0.000000034 9 8 0.000850840 -0.002001075 0.000000006 10 1 0.003257971 0.000070949 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003257971 RMS 0.001489942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10634 NET REACTION COORDINATE UP TO THIS POINT = 0.10634 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801691 -0.006036 0.000000 2 1 0 2.890807 0.010399 -0.000001 3 8 0 1.219483 -1.143793 -0.000001 4 1 0 -0.074355 -1.187999 0.000000 5 8 0 1.215906 1.148964 0.000001 6 6 0 -1.801687 0.006035 0.000000 7 1 0 -2.890802 -0.010406 -0.000001 8 8 0 -1.219484 1.143796 -0.000001 9 8 0 -1.215907 -1.148965 0.000001 10 1 0 0.074344 1.187993 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089240 0.000000 3 O 1.278068 2.031129 0.000000 4 H 2.217338 3.198178 1.294593 0.000000 5 O 1.295056 2.025247 2.292760 2.669489 0.000000 6 C 3.603399 4.692496 3.232580 2.099855 3.226787 7 H 4.692495 5.781647 4.263685 3.052720 4.267223 8 O 3.232586 4.263693 3.343894 2.597804 2.435395 9 O 3.226792 4.267227 2.435395 1.142219 3.345772 10 H 2.099865 3.052735 2.597801 2.380640 1.142229 6 7 8 9 10 6 C 0.000000 7 H 1.089239 0.000000 8 O 1.278070 2.031129 0.000000 9 O 1.295054 2.025239 2.292764 0.000000 10 H 2.217322 3.198164 1.294583 2.669479 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8138012 2.6650867 1.8273958 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0920829552 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.402440950 A.U. after 11 cycles Convg = 0.8859D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000660270 -0.005767510 -0.000000089 2 1 -0.000032439 0.000922791 0.000000041 3 8 0.004460673 0.003502661 0.000000030 4 1 -0.005184022 -0.000212443 0.000000009 5 8 0.000022650 0.003720472 0.000000006 6 6 -0.000663091 0.005770108 -0.000000047 7 1 0.000031902 -0.000922067 0.000000021 8 8 -0.004460255 -0.003504978 0.000000022 9 8 -0.000021562 -0.003722281 -0.000000001 10 1 0.005185874 0.000213246 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.005770108 RMS 0.002677306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10627 NET REACTION COORDINATE UP TO THIS POINT = 0.21260 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.802241 -0.009241 0.000000 2 1 0 2.891127 0.016579 -0.000001 3 8 0 1.221607 -1.142333 -0.000001 4 1 0 -0.109906 -1.189423 0.000000 5 8 0 1.216254 1.150641 0.000001 6 6 0 -1.802238 0.009239 0.000000 7 1 0 -2.891124 -0.016583 0.000000 8 8 0 -1.221610 1.142335 -0.000001 9 8 0 -1.216252 -1.150642 0.000001 10 1 0 0.109892 1.189424 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089192 0.000000 3 O 1.273199 2.032332 0.000000 4 H 2.247029 3.234292 1.332346 0.000000 5 O 1.299502 2.022695 2.292980 2.689721 0.000000 6 C 3.604526 4.693371 3.235700 2.073832 3.227087 7 H 4.693371 5.782346 4.264020 3.018398 4.270008 8 O 3.235707 4.264028 3.344999 2.583212 2.437878 9 O 3.227088 4.270008 2.437873 1.107025 3.348580 10 H 2.073847 3.018416 2.583215 2.388980 1.107042 6 7 8 9 10 6 C 0.000000 7 H 1.089192 0.000000 8 O 1.273199 2.032331 0.000000 9 O 1.299502 2.022692 2.292983 0.000000 10 H 2.247015 3.234277 1.332335 2.689715 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8121426 2.6614723 1.8255322 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0944475899 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 2078 IAlg= 4 N= 62 NDim= 62 NE2= 4297245 trying DSYEV. DSYEVD returned Info= 2078 IAlg= 4 N= 62 NDim= 62 NE2= 4297245 trying DSYEV. SCF Done: E(RB3LYP) = -379.403353930 A.U. after 12 cycles Convg = 0.2307D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001555186 -0.006960106 -0.000000052 2 1 0.000013847 0.001131566 0.000000026 3 8 0.006432283 0.004216792 0.000000017 4 1 -0.004926453 -0.000399316 0.000000005 5 8 0.002988706 0.004931671 -0.000000001 6 6 -0.001557189 0.006960225 -0.000000029 7 1 -0.000013977 -0.001131398 0.000000014 8 8 -0.006430642 -0.004217472 0.000000015 9 8 -0.002992455 -0.004930971 -0.000000002 10 1 0.004930694 0.000399008 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.006960225 RMS 0.003356642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10613 NET REACTION COORDINATE UP TO THIS POINT = 0.31873 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803479 -0.012857 0.000000 2 1 0 2.892030 0.023775 -0.000001 3 8 0 1.224634 -1.140647 -0.000001 4 1 0 -0.142082 -1.192096 0.000000 5 8 0 1.218249 1.152867 0.000001 6 6 0 -1.803477 0.012857 0.000000 7 1 0 -2.892028 -0.023777 0.000000 8 8 0 -1.224635 1.140649 -0.000001 9 8 0 -1.218250 -1.152868 0.000001 10 1 0 0.142094 1.192094 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089167 0.000000 3 O 1.267663 2.033737 0.000000 4 H 2.275041 3.268666 1.367684 0.000000 5 O 1.304380 2.019008 2.293523 2.710969 0.000000 6 C 3.607048 4.695520 3.240374 2.052352 3.229621 7 H 4.695520 5.784254 4.265478 2.987838 4.275380 8 O 3.240378 4.265482 3.347122 2.571696 2.442915 9 O 3.229623 4.275381 2.442914 1.076883 3.354540 10 H 2.052342 2.987828 2.571687 2.401066 1.076870 6 7 8 9 10 6 C 0.000000 7 H 1.089167 0.000000 8 O 1.267664 2.033737 0.000000 9 O 1.304379 2.019005 2.293525 0.000000 10 H 2.275049 3.268676 1.367697 2.710974 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8084013 2.6541129 1.8216989 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0324021786 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 2078 IAlg= 4 N= 62 NDim= 62 NE2= 4297245 trying DSYEV. SCF Done: E(RB3LYP) = -379.404149299 A.U. after 12 cycles Convg = 0.2099D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002888623 -0.005719181 -0.000000027 2 1 0.000095492 0.000958087 0.000000017 3 8 0.007278277 0.003560731 0.000000008 4 1 -0.002441540 -0.000573682 0.000000003 5 8 0.007535577 0.005187246 -0.000000003 6 6 -0.002889831 0.005720002 -0.000000016 7 1 -0.000095685 -0.000957883 0.000000009 8 8 -0.007277636 -0.003562078 0.000000008 9 8 -0.007530369 -0.005187496 -0.000000002 10 1 0.002437093 0.000574256 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.007535577 RMS 0.003629276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803757 -0.013050 0.000000 2 1 0 2.892199 0.024192 -0.000001 3 8 0 1.224989 -1.140558 -0.000001 4 1 0 -0.139587 -1.192802 0.000000 5 8 0 1.218960 1.153089 0.000001 6 6 0 -1.803755 0.013049 0.000000 7 1 0 -2.892198 -0.024194 0.000000 8 8 0 -1.224991 1.140560 -0.000001 9 8 0 -1.218959 -1.153090 0.000001 10 1 0 0.139584 1.192801 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089079 0.000000 3 O 1.267378 2.033773 0.000000 4 H 2.273411 3.266925 1.365576 0.000000 5 O 1.304556 2.018449 2.293655 2.710877 0.000000 6 C 3.607607 4.695968 3.241004 2.055124 3.230557 7 H 4.695968 5.784600 4.265852 2.990403 4.276402 8 O 3.241008 4.265857 3.347522 2.573457 2.443984 9 O 3.230558 4.276403 2.443981 1.080103 3.355878 10 H 2.055127 2.990408 2.573455 2.401883 1.080106 6 7 8 9 10 6 C 0.000000 7 H 1.089079 0.000000 8 O 1.267378 2.033772 0.000000 9 O 1.304556 2.018448 2.293658 0.000000 10 H 2.273408 3.266922 1.365575 2.710876 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8075061 2.6526092 1.8209024 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.9910302453 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.404165805 A.U. after 10 cycles Convg = 0.2542D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002891612 -0.004688355 -0.000000023 2 1 0.000180224 0.000797603 0.000000016 3 8 0.006796500 0.002994797 0.000000007 4 1 -0.003210268 -0.000428412 0.000000003 5 8 0.006515459 0.004874199 -0.000000005 6 6 -0.002892666 0.004688620 -0.000000014 7 1 -0.000180277 -0.000797482 0.000000008 8 8 -0.006795699 -0.002995737 0.000000008 9 8 -0.006516130 -0.004873665 -0.000000003 10 1 0.003211245 0.000428432 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.006796500 RMS 0.003295217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027380 Magnitude of corrector gradient = 0.0187746685 Magnitude of analytic gradient = 0.0180486472 Magnitude of difference = 0.0011112945 Angle between gradients (degrees)= 2.6190 Pt 29 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10415 NET REACTION COORDINATE UP TO THIS POINT = 0.42288 # OF POINTS ALONG THE PATH = 29 # 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 1.806165 -0.016115 0.000000 2 1 0 2.894256 0.030254 -0.000001 3 8 0 1.228733 -1.139000 -0.000001 4 1 0 -0.166374 -1.195936 0.000000 5 8 0 1.222852 1.155802 0.000001 6 6 0 -1.806164 0.016115 0.000000 7 1 0 -2.894255 -0.030255 0.000000 8 8 0 -1.228734 1.139001 -0.000001 9 8 0 -1.222851 -1.155803 0.000001 10 1 0 0.166383 1.195934 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089079 0.000000 3 O 1.262655 2.034975 0.000000 4 H 2.298453 3.297120 1.396268 0.000000 5 O 1.309062 2.015056 2.294809 2.731414 0.000000 6 C 3.612472 4.700441 3.247289 2.039112 3.236329 7 H 4.700441 5.788828 4.269467 2.966504 4.284542 8 O 3.247292 4.269469 3.350885 2.565256 2.451643 9 O 3.236329 4.284543 2.451642 1.057239 3.365261 10 H 2.039105 2.966497 2.565249 2.414906 1.057230 6 7 8 9 10 6 C 0.000000 7 H 1.089079 0.000000 8 O 1.262655 2.034975 0.000000 9 O 1.309063 2.015056 2.294812 0.000000 10 H 2.298460 3.297128 1.396278 2.731418 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8005764 2.6408599 1.8146805 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.8123058623 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.404716607 A.U. after 11 cycles Convg = 0.9575D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004099979 -0.002680422 -0.000000003 2 1 0.000265168 0.000521361 0.000000008 3 8 0.006712512 0.002044349 -0.000000001 4 1 0.000278430 -0.000603046 0.000000000 5 8 0.011086392 0.004462652 -0.000000007 6 6 -0.004100515 0.002680723 -0.000000003 7 1 -0.000265168 -0.000521298 0.000000005 8 8 -0.006712072 -0.002045261 0.000000003 9 8 -0.011082577 -0.004462505 -0.000000003 10 1 -0.000282148 0.000603447 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011086392 RMS 0.003801741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.806797 -0.015775 0.000000 2 1 0 2.894937 0.029943 -0.000001 3 8 0 1.229158 -1.139082 -0.000001 4 1 0 -0.160157 -1.196649 0.000000 5 8 0 1.224235 1.156030 0.000001 6 6 0 -1.806796 0.015774 0.000000 7 1 0 -2.894936 -0.029945 0.000000 8 8 0 -1.229159 1.139084 -0.000001 9 8 0 -1.224234 -1.156030 0.000001 10 1 0 0.160152 1.196649 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089100 0.000000 3 O 1.263126 2.035053 0.000000 4 H 2.294204 3.292131 1.390507 0.000000 5 O 1.308627 2.014774 2.295117 2.729769 0.000000 6 C 3.613731 4.701754 3.248185 2.044845 3.238415 7 H 4.701754 5.790182 4.270636 2.973249 4.286503 8 O 3.248189 4.270639 3.351621 2.568737 2.453453 9 O 3.238415 4.286502 2.453450 1.064852 3.367584 10 H 2.044850 2.973256 2.568737 2.414637 1.064858 6 7 8 9 10 6 C 0.000000 7 H 1.089100 0.000000 8 O 1.263126 2.035052 0.000000 9 O 1.308627 2.014774 2.295119 0.000000 10 H 2.294199 3.292126 1.390503 2.729766 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7988640 2.6380942 1.8132067 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.7202559052 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.404771076 A.U. after 10 cycles Convg = 0.7946D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003972682 -0.001974012 -0.000000004 2 1 0.000276517 0.000352041 0.000000008 3 8 0.006045756 0.001719191 0.000000001 4 1 -0.001744132 -0.000352579 0.000000001 5 8 0.008353254 0.004202170 -0.000000008 6 6 -0.003973167 0.001974010 -0.000000003 7 1 -0.000276517 -0.000352015 0.000000005 8 8 -0.006045151 -0.001719804 0.000000004 9 8 -0.008355782 -0.004201455 -0.000000004 10 1 0.001746540 0.000352453 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.008355782 RMS 0.003162373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000097743 Magnitude of corrector gradient = 0.0179040100 Magnitude of analytic gradient = 0.0173210330 Magnitude of difference = 0.0012503235 Angle between gradients (degrees)= 3.5994 Pt 30 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10256 NET REACTION COORDINATE UP TO THIS POINT = 0.52543 # OF POINTS ALONG THE PATH = 30 # 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 1.810727 -0.017406 0.000000 2 1 0 2.898579 0.033022 -0.000001 3 8 0 1.233281 -1.137836 -0.000001 4 1 0 -0.177024 -1.199523 0.000000 5 8 0 1.230331 1.158975 0.000001 6 6 0 -1.810727 0.017406 0.000000 7 1 0 -2.898579 -0.033023 0.000000 8 8 0 -1.233281 1.137837 -0.000001 9 8 0 -1.230332 -1.158976 0.000001 10 1 0 0.177038 1.199521 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089020 0.000000 3 O 1.260479 2.035713 0.000000 4 H 2.312694 3.313382 1.411654 0.000000 5 O 1.311767 2.012665 2.296813 2.746482 0.000000 6 C 3.621622 4.709332 3.255851 2.037130 3.248263 7 H 4.709332 5.797534 4.277017 2.961010 4.297530 8 O 3.255852 4.277018 3.355982 2.564942 2.463703 9 O 3.248264 4.297530 2.463703 1.054087 3.380497 10 H 2.037118 2.960997 2.564934 2.425030 1.054073 6 7 8 9 10 6 C 0.000000 7 H 1.089020 0.000000 8 O 1.260479 2.035713 0.000000 9 O 1.311767 2.012665 2.296814 0.000000 10 H 2.312705 3.313395 1.411668 2.746488 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7895076 2.6216613 1.8045206 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.3850084550 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.405264892 A.U. after 11 cycles Convg = 0.6941D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004450366 -0.000495204 0.000000005 2 1 0.000399448 0.000154699 0.000000005 3 8 0.005265816 0.001261653 -0.000000002 4 1 -0.000253295 -0.000366225 0.000000000 5 8 0.009727660 0.003503346 -0.000000009 6 6 -0.004450606 0.000495580 0.000000003 7 1 -0.000399463 -0.000154631 0.000000003 8 8 -0.005265692 -0.001262423 0.000000002 9 8 -0.009721422 -0.003503673 -0.000000005 10 1 0.000247189 0.000366877 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009727660 RMS 0.003231046 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= -0.0036951854 Current lowest Hessian eigenvalue = 0.0004218428 Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.811097 -0.016868 0.000000 2 1 0 2.899092 0.032271 -0.000001 3 8 0 1.233286 -1.137978 -0.000001 4 1 0 -0.173181 -1.199626 0.000000 5 8 0 1.230960 1.158945 0.000001 6 6 0 -1.811096 0.016868 0.000000 7 1 0 -2.899091 -0.032272 0.000000 8 8 0 -1.233288 1.137978 -0.000001 9 8 0 -1.230959 -1.158945 0.000001 10 1 0 0.173175 1.199626 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089104 0.000000 3 O 1.261250 2.035777 0.000000 4 H 2.310038 3.310050 1.407818 0.000000 5 O 1.311143 2.012973 2.296923 2.744898 0.000000 6 C 3.622350 4.710213 3.256061 2.040251 3.249376 7 H 4.710213 5.798542 4.277748 2.965350 4.298409 8 O 3.256063 4.277750 3.356183 2.566753 2.464337 9 O 3.249376 4.298408 2.464334 1.058559 3.381369 10 H 2.040257 2.965357 2.566754 2.424123 1.058567 6 7 8 9 10 6 C 0.000000 7 H 1.089104 0.000000 8 O 1.261250 2.035777 0.000000 9 O 1.311143 2.012972 2.296925 0.000000 10 H 2.310032 3.310044 1.407813 2.744895 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7889949 2.6204980 1.8039197 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.3375789092 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 2078 IAlg= 4 N= 62 NDim= 62 NE2= 4297245 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.405277930 A.U. after 10 cycles Convg = 0.5996D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004232271 -0.000812326 0.000000003 2 1 0.000337662 0.000144390 0.000000005 3 8 0.005113800 0.001495599 -0.000000001 4 1 -0.001411525 -0.000232739 0.000000000 5 8 0.008136269 0.003558119 -0.000000010 6 6 -0.004232467 0.000812203 0.000000002 7 1 -0.000337613 -0.000144390 0.000000003 8 8 -0.005113402 -0.001495970 0.000000003 9 8 -0.008139609 -0.003557437 -0.000000006 10 1 0.001414613 0.000232551 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008139609 RMS 0.002921513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000044788 Magnitude of corrector gradient = 0.0165198192 Magnitude of analytic gradient = 0.0160017859 Magnitude of difference = 0.0011334070 Angle between gradients (degrees)= 3.5531 Pt 31 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10570 NET REACTION COORDINATE UP TO THIS POINT = 0.63113 # OF POINTS ALONG THE PATH = 31 # 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 1.815341 -0.018115 0.000000 2 1 0 2.903149 0.034589 0.000000 3 8 0 1.237302 -1.136668 -0.000001 4 1 0 -0.189944 -1.202443 0.000000 5 8 0 1.237167 1.161746 0.000001 6 6 0 -1.815341 0.018115 0.000000 7 1 0 -2.903150 -0.034589 0.000000 8 8 0 -1.237301 1.136669 -0.000001 9 8 0 -1.237169 -1.161746 0.000001 10 1 0 0.189973 1.202441 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089084 0.000000 3 O 1.259083 2.036392 0.000000 4 H 2.328905 3.331287 1.428760 0.000000 5 O 1.313909 2.011462 2.298414 2.761528 0.000000 6 C 3.630862 4.718519 3.263763 2.032653 3.259707 7 H 4.718519 5.806711 4.284614 2.953874 4.309691 8 O 3.263763 4.284613 3.360316 2.562890 2.474595 9 O 3.259709 4.309692 2.474597 1.048015 3.394252 10 H 2.032629 2.953846 2.562876 2.434709 1.047985 6 7 8 9 10 6 C 0.000000 7 H 1.089085 0.000000 8 O 1.259084 2.036393 0.000000 9 O 1.313909 2.011462 2.298415 0.000000 10 H 2.328929 3.331314 1.428789 2.761542 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7807656 2.6037573 1.7951780 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 239.0008502302 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.405716549 A.U. after 11 cycles Convg = 0.6289D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004526912 0.000049137 0.000000009 2 1 0.000398454 0.000042680 0.000000003 3 8 0.004511631 0.001325922 -0.000000002 4 1 0.000498093 -0.000250452 -0.000000001 5 8 0.009904779 0.003048066 -0.000000010 6 6 -0.004527093 -0.000048501 0.000000005 7 1 -0.000398443 -0.000042562 0.000000002 8 8 -0.004511900 -0.001326744 0.000000002 9 8 -0.009890329 -0.003049241 -0.000000006 10 1 -0.000512103 0.000251695 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.009904779 RMS 0.003165923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815715 -0.017528 0.000000 2 1 0 2.903681 0.033752 0.000000 3 8 0 1.237136 -1.136718 -0.000001 4 1 0 -0.185370 -1.202102 0.000000 5 8 0 1.237782 1.161679 0.000001 6 6 0 -1.815715 0.017528 0.000000 7 1 0 -2.903680 -0.033753 0.000000 8 8 0 -1.237137 1.136718 -0.000001 9 8 0 -1.237780 -1.161679 0.000001 10 1 0 0.185355 1.202103 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089174 0.000000 3 O 1.259897 2.036510 0.000000 4 H 2.325416 3.327097 1.424008 0.000000 5 O 1.313215 2.011824 2.298397 2.759134 0.000000 6 C 3.631599 4.719424 3.263768 2.036055 3.260817 7 H 4.719424 5.807754 4.285195 2.958758 4.310542 8 O 3.263770 4.285197 3.360140 2.564429 2.475045 9 O 3.260816 4.310540 2.475043 1.053186 3.395055 10 H 2.036068 2.958773 2.564435 2.432620 1.053203 6 7 8 9 10 6 C 0.000000 7 H 1.089173 0.000000 8 O 1.259897 2.036509 0.000000 9 O 1.313216 2.011825 2.298397 0.000000 10 H 2.325403 3.327083 1.423994 2.759127 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7810427 2.6027990 1.7947491 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.9594014617 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.405735409 A.U. after 10 cycles Convg = 0.5819D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004292469 -0.000222562 0.000000007 2 1 0.000330842 0.000020270 0.000000004 3 8 0.004368913 0.001523655 -0.000000001 4 1 -0.000989311 -0.000144569 0.000000000 5 8 0.007963972 0.003092100 -0.000000011 6 6 -0.004292391 0.000222102 0.000000004 7 1 -0.000330711 -0.000020327 0.000000002 8 8 -0.004368596 -0.001523671 0.000000003 9 8 -0.007971815 -0.003090943 -0.000000007 10 1 0.000996628 0.000143945 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007971815 RMS 0.002757335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000047096 Magnitude of corrector gradient = 0.0158379192 Magnitude of analytic gradient = 0.0151025449 Magnitude of difference = 0.0012113419 Angle between gradients (degrees)= 3.5666 Pt 32 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10526 NET REACTION COORDINATE UP TO THIS POINT = 0.73640 # OF POINTS ALONG THE PATH = 32 # 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 1.820504 -0.018136 0.000000 2 1 0 2.908331 0.034531 0.000000 3 8 0 1.240865 -1.135249 -0.000001 4 1 0 -0.198386 -1.204068 0.000000 5 8 0 1.244501 1.164340 0.000001 6 6 0 -1.820505 0.018137 0.000000 7 1 0 -2.908334 -0.034528 0.000000 8 8 0 -1.240862 1.135248 -0.000001 9 8 0 -1.244507 -1.164340 0.000001 10 1 0 0.198454 1.204062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089101 0.000000 3 O 1.258540 2.036867 0.000000 4 H 2.341442 3.344520 1.440895 0.000000 5 O 1.315306 2.011169 2.299592 2.773316 0.000000 6 C 3.641190 4.728864 3.271434 2.031023 3.272315 7 H 4.728866 5.817074 4.292719 2.951549 4.322420 8 O 3.271430 4.292712 3.363647 2.561085 2.485533 9 O 3.272320 4.322425 2.485542 1.046875 3.408506 10 H 2.030964 2.951481 2.561054 2.440609 1.046801 6 7 8 9 10 6 C 0.000000 7 H 1.089103 0.000000 8 O 1.258540 2.036870 0.000000 9 O 1.315305 2.011168 2.299591 0.000000 10 H 2.341498 3.344582 1.440959 2.773349 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7747068 2.5852606 1.7857871 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.6001460951 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.406149474 A.U. after 10 cycles Convg = 0.7734D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004216195 0.000207592 0.000000008 2 1 0.000402013 0.000011737 0.000000003 3 8 0.003728541 0.001547916 -0.000000001 4 1 -0.000041572 -0.000150655 -0.000000001 5 8 0.008537302 0.002633261 -0.000000011 6 6 -0.004216070 -0.000206210 0.000000005 7 1 -0.000401949 -0.000011507 0.000000002 8 8 -0.003729874 -0.001549403 0.000000003 9 8 -0.008502357 -0.002636435 -0.000000007 10 1 0.000007772 0.000153703 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.008537302 RMS 0.002754874 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= -0.0009105078 Current lowest Hessian eigenvalue = 0.0004345641 Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10615 NET REACTION COORDINATE UP TO THIS POINT = 0.84255 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825825 -0.017718 0.000000 2 1 0 2.913865 0.034172 0.000000 3 8 0 1.243764 -1.133528 -0.000001 4 1 0 -0.205152 -1.204828 0.000000 5 8 0 1.252125 1.166816 0.000001 6 6 0 -1.825821 0.017714 0.000000 7 1 0 -2.913856 -0.034183 0.000000 8 8 0 -1.243775 1.133530 -0.000001 9 8 0 -1.252102 -1.166816 0.000001 10 1 0 0.204944 1.204848 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089277 0.000000 3 O 1.258502 2.037832 0.000000 4 H 2.352466 3.356097 1.450669 0.000000 5 O 1.316151 2.011036 2.300360 2.783586 0.000000 6 C 3.651817 4.739714 3.278370 2.030068 3.285450 7 H 4.739710 5.828122 4.300508 2.950846 4.335642 8 O 3.278386 4.300531 3.365621 2.558644 2.496122 9 O 3.285432 4.335627 2.496089 1.047641 3.423009 10 H 2.030252 2.951057 2.558740 2.444324 1.047871 6 7 8 9 10 6 C 0.000000 7 H 1.089273 0.000000 8 O 1.258501 2.037824 0.000000 9 O 1.316155 2.011040 2.300361 0.000000 10 H 2.352295 3.355907 1.450473 2.783482 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7711503 2.5670898 1.7767612 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.2108439058 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.406539711 A.U. after 10 cycles Convg = 0.6165D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003834195 -0.000022221 0.000000010 2 1 0.000290185 -0.000072376 0.000000002 3 8 0.003146108 0.001953186 0.000000000 4 1 -0.001061660 -0.000108237 0.000000000 5 8 0.006359685 0.002402120 -0.000000012 6 6 -0.003834836 0.000017698 0.000000006 7 1 -0.000289960 0.000071690 0.000000001 8 8 -0.003141416 -0.001949117 0.000000003 9 8 -0.006469095 -0.002391393 -0.000000009 10 1 0.001166794 0.000098649 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006469095 RMS 0.002260241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10623 NET REACTION COORDINATE UP TO THIS POINT = 0.94877 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.830963 -0.018076 0.000000 2 1 0 2.918985 0.034027 0.000000 3 8 0 1.247212 -1.131469 -0.000001 4 1 0 -0.218686 -1.206865 0.000000 5 8 0 1.258675 1.169202 0.000001 6 6 0 -1.830981 0.018095 0.000000 7 1 0 -2.919026 -0.033974 0.000000 8 8 0 -1.247161 1.131459 -0.000001 9 8 0 -1.258771 -1.169204 0.000001 10 1 0 0.219639 1.206770 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 O 1.257144 2.037941 0.000000 4 H 2.369448 3.374136 1.467836 0.000000 5 O 1.318007 2.011281 2.300700 2.797908 0.000000 6 C 3.662123 4.749993 3.285844 2.024851 3.297124 7 H 4.750016 5.838407 4.308368 2.944063 4.347507 8 O 3.285770 4.308263 3.367899 2.554510 2.506120 9 O 3.297204 4.347575 2.506267 1.040766 3.435939 10 H 2.024010 2.943093 2.554069 2.453113 1.039715 6 7 8 9 10 6 C 0.000000 7 H 1.089289 0.000000 8 O 1.257150 2.037981 0.000000 9 O 1.317992 2.011266 2.300692 0.000000 10 H 2.370230 3.375005 1.468732 2.798383 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7692358 2.5497699 1.7682671 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.8903684302 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.406886361 A.U. after 11 cycles Convg = 0.5253D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003625161 0.000094528 0.000000007 2 1 0.000282239 0.000070602 0.000000003 3 8 0.002708484 0.001825605 0.000000000 4 1 0.000341579 -0.000066429 -0.000000001 5 8 0.008249591 0.002224626 -0.000000011 6 6 -0.003618751 -0.000075113 0.000000004 7 1 -0.000282419 -0.000067961 0.000000002 8 8 -0.002729777 -0.001844405 0.000000003 9 8 -0.007720391 -0.002274622 -0.000000008 10 1 -0.000855715 0.000113168 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.008249591 RMS 0.002493941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.830994 -0.017835 0.000000 2 1 0 2.919092 0.034015 0.000000 3 8 0 1.246998 -1.131503 -0.000001 4 1 0 -0.216365 -1.206488 0.000000 5 8 0 1.259107 1.169219 0.000001 6 6 0 -1.830990 0.017836 0.000000 7 1 0 -2.919074 -0.034012 0.000000 8 8 0 -1.247003 1.131502 -0.000001 9 8 0 -1.259050 -1.169223 0.000001 10 1 0 0.215528 1.206561 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089333 0.000000 3 O 1.257500 2.038218 0.000000 4 H 2.367399 3.371935 1.465283 0.000000 5 O 1.317632 2.011030 2.300754 2.796605 0.000000 6 C 3.662158 4.750110 3.285573 2.026322 3.297633 7 H 4.750095 5.838562 4.308206 2.946071 4.347983 8 O 3.285581 4.308228 3.367674 2.555075 2.506394 9 O 3.297585 4.347948 2.506332 1.043350 3.436484 10 H 2.027036 2.946884 2.555479 2.451395 1.044247 6 7 8 9 10 6 C 0.000000 7 H 1.089318 0.000000 8 O 1.257495 2.038196 0.000000 9 O 1.317658 2.011065 2.300756 0.000000 10 H 2.366708 3.371164 1.464456 2.796198 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7691245 2.5495851 1.7681677 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.8705676725 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.406894106 A.U. after 10 cycles Convg = 0.6619D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003606324 0.000174484 0.000000008 2 1 0.000263006 -0.000034414 0.000000002 3 8 0.002592297 0.001843393 0.000000000 4 1 -0.000441817 -0.000061746 0.000000000 5 8 0.006206554 0.002239706 -0.000000012 6 6 -0.003599978 -0.000198353 0.000000005 7 1 -0.000259715 0.000031330 0.000000002 8 8 -0.002585873 -0.001826773 0.000000004 9 8 -0.006647541 -0.002189735 -0.000000009 10 1 0.000866742 0.000022109 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006647541 RMS 0.002158618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000025993 Magnitude of corrector gradient = 0.0124171384 Magnitude of analytic gradient = 0.0118232402 Magnitude of difference = 0.0010848954 Angle between gradients (degrees)= 4.2942 Pt 35 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10581 NET REACTION COORDINATE UP TO THIS POINT = 1.05458 # OF POINTS ALONG THE PATH = 35 # 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 1.836134 -0.017809 0.000000 2 1 0 2.924139 0.033826 0.000000 3 8 0 1.250065 -1.129424 -0.000001 4 1 0 -0.224412 -1.207993 0.000000 5 8 0 1.265953 1.171678 0.000001 6 6 0 -1.836231 0.017916 0.000000 7 1 0 -2.924345 -0.033513 0.000000 8 8 0 -1.249780 1.129364 -0.000001 9 8 0 -1.266406 -1.171692 0.000001 10 1 0 0.228446 1.207572 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089230 0.000000 3 O 1.256649 2.038547 0.000000 4 H 2.379578 3.384596 1.476570 0.000000 5 O 1.319085 2.011042 2.301157 2.807850 0.000000 6 C 3.672539 4.760397 3.292661 2.025047 3.309791 7 H 4.760505 5.848872 4.315868 2.944323 4.360170 8 O 3.292244 4.315299 3.369176 2.552374 2.516089 9 O 3.310166 4.360498 2.516826 1.042625 3.450250 10 H 2.021440 2.940144 2.550541 2.457648 1.038128 6 7 8 9 10 6 C 0.000000 7 H 1.089328 0.000000 8 O 1.256678 2.038737 0.000000 9 O 1.319041 2.011023 2.301116 0.000000 10 H 2.382891 3.388271 1.480293 2.809889 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7674817 2.5323744 1.7597200 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.5348925719 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407212145 A.U. after 10 cycles Convg = 0.9474D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003297642 0.000370223 0.000000007 2 1 0.000297501 -0.000007644 0.000000003 3 8 0.002064841 0.001768153 0.000000001 4 1 -0.001334774 0.000047561 0.000000000 5 8 0.007506234 0.001862167 -0.000000011 6 6 -0.003248314 -0.000300167 0.000000005 7 1 -0.000289815 0.000016846 0.000000002 8 8 -0.002177581 -0.001847619 0.000000004 9 8 -0.005247049 -0.002062637 -0.000000010 10 1 -0.000868684 0.000153117 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007506234 RMS 0.002093885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.836178 -0.017681 0.000000 2 1 0 2.924379 0.033604 0.000000 3 8 0 1.249717 -1.129350 -0.000001 4 1 0 -0.227960 -1.207469 0.000000 5 8 0 1.266366 1.171663 0.000001 6 6 0 -1.836158 0.017687 0.000000 7 1 0 -2.924286 -0.033566 0.000000 8 8 0 -1.249728 1.129338 -0.000001 9 8 0 -1.266096 -1.171680 0.000001 10 1 0 0.223813 1.207826 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089409 0.000000 3 O 1.256880 2.038862 0.000000 4 H 2.382491 3.387847 1.479740 0.000000 5 O 1.318796 2.011016 2.301074 2.809498 0.000000 6 C 3.672507 4.760564 3.292160 2.021709 3.310184 7 H 4.760491 5.849052 4.315442 2.940786 4.360521 8 O 3.292183 4.315531 3.368813 2.550427 2.516451 9 O 3.309958 4.360366 2.516169 1.038753 3.450308 10 H 2.025238 2.944802 2.552425 2.457183 1.043180 6 7 8 9 10 6 C 0.000000 7 H 1.089334 0.000000 8 O 1.256849 2.038747 0.000000 9 O 1.318926 2.011194 2.301076 0.000000 10 H 2.379057 3.384019 1.475630 2.807468 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7678823 2.5325243 1.7598297 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.5364469744 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407211533 A.U. after 10 cycles Convg = 0.7829D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003286421 0.000072821 0.000000007 2 1 0.000235613 -0.000029324 0.000000002 3 8 0.002201403 0.001967469 0.000000001 4 1 0.000669027 -0.000152190 -0.000000001 5 8 0.005009726 0.002165289 -0.000000012 6 6 -0.003260851 -0.000190586 0.000000005 7 1 -0.000220613 0.000013727 0.000000002 8 8 -0.002169627 -0.001882448 0.000000004 9 8 -0.007240744 -0.001916637 -0.000000009 10 1 0.001489645 -0.000048122 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007240744 RMS 0.002058546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000123492 Magnitude of corrector gradient = 0.0114405973 Magnitude of analytic gradient = 0.0112751226 Magnitude of difference = 0.0031162172 Angle between gradients (degrees)= 15.7478 Pt 36 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.836143 -0.017662 0.000000 2 1 0 2.924418 0.033551 0.000000 3 8 0 1.249649 -1.129326 -0.000001 4 1 0 -0.224562 -1.207891 0.000000 5 8 0 1.266086 1.171642 0.000001 6 6 0 -1.836174 0.017693 0.000000 7 1 0 -2.924515 -0.033444 0.000000 8 8 0 -1.249542 1.129311 -0.000001 9 8 0 -1.266396 -1.171633 0.000001 10 1 0 0.227874 1.207568 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089480 0.000000 3 O 1.256890 2.038906 0.000000 4 H 2.379738 3.384857 1.476303 0.000000 5 O 1.318867 2.011297 2.301027 2.807884 0.000000 6 C 3.672487 4.760619 3.292105 2.024685 3.309928 7 H 4.760683 5.849317 4.315622 2.944328 4.360433 8 O 3.291959 4.315395 3.368589 2.552077 2.515984 9 O 3.310196 4.360665 2.516401 1.042465 3.450276 10 H 2.021810 2.941031 2.550509 2.457467 1.038833 6 7 8 9 10 6 C 0.000000 7 H 1.089541 0.000000 8 O 1.256914 2.039003 0.000000 9 O 1.318766 2.011176 2.301006 0.000000 10 H 2.382456 3.387871 1.479487 2.809527 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7681623 2.5326273 1.7599055 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.5401463878 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407212550 A.U. after 10 cycles Convg = 0.9964D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003321259 0.000068075 0.000000008 2 1 0.000126296 -0.000011943 0.000000002 3 8 0.002225412 0.001942674 0.000000001 4 1 -0.001170023 0.000037179 0.000000000 5 8 0.007198733 0.001998107 -0.000000012 6 6 -0.003332051 0.000029439 0.000000005 7 1 -0.000136954 0.000022128 0.000000001 8 8 -0.002276096 -0.002009467 0.000000004 9 8 -0.005351454 -0.002201936 -0.000000010 10 1 -0.000605122 0.000125745 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007198733 RMS 0.002091031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000102016 Magnitude of corrector gradient = 0.0118744119 Magnitude of analytic gradient = 0.0114530461 Magnitude of difference = 0.0029354910 Angle between gradients (degrees)= 14.3102 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0013153629 Current lowest Hessian eigenvalue = 0.0004345641 Pt 36 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10513 NET REACTION COORDINATE UP TO THIS POINT = 1.15971 # OF POINTS ALONG THE PATH = 36 # 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 1.841307 -0.017683 0.000000 2 1 0 2.929804 0.032715 0.000000 3 8 0 1.251872 -1.127027 -0.000001 4 1 0 -0.241129 -1.208408 0.000000 5 8 0 1.273971 1.174083 0.000001 6 6 0 -1.841168 0.017475 0.000000 7 1 0 -2.929422 -0.033248 0.000000 8 8 0 -1.252506 1.127128 -0.000001 9 8 0 -1.272853 -1.174054 0.000001 10 1 0 0.230839 1.209409 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089663 0.000000 3 O 1.256215 2.039720 0.000000 4 H 2.398826 3.405173 1.495217 0.000000 5 O 1.319916 2.011096 2.301216 2.823436 0.000000 6 C 3.682643 4.770996 3.297996 2.015667 3.322925 7 H 4.770755 5.859598 4.321987 2.933926 4.373347 8 O 3.298829 4.323131 3.369440 2.545116 2.526913 9 O 3.321925 4.372485 2.525163 1.032297 3.464110 10 H 2.024688 2.944320 2.549792 2.463452 1.043729 6 7 8 9 10 6 C 0.000000 7 H 1.089436 0.000000 8 O 1.256126 2.039245 0.000000 9 O 1.320122 2.011382 2.301272 0.000000 10 H 2.390381 3.395799 1.485626 2.818154 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7675169 2.5159248 1.7517645 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.2179768495 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407475618 A.U. after 11 cycles Convg = 0.5422D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003057029 0.000005945 0.000000008 2 1 0.000109283 -0.000040790 0.000000002 3 8 0.001936587 0.002031215 0.000000001 4 1 0.002877379 -0.000317508 -0.000000002 5 8 0.003067293 0.002192629 -0.000000013 6 6 -0.003105104 -0.000249070 0.000000006 7 1 -0.000109113 -0.000004452 0.000000001 8 8 -0.001680978 -0.001804476 0.000000004 9 8 -0.009009412 -0.001624761 -0.000000008 10 1 0.002857036 -0.000188733 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009412 RMS 0.002218381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.841248 -0.017497 0.000000 2 1 0 2.929737 0.032762 0.000000 3 8 0 1.252011 -1.127022 -0.000001 4 1 0 -0.234427 -1.208987 0.000000 5 8 0 1.273310 1.174061 0.000001 6 6 0 -1.841234 0.017481 0.000000 7 1 0 -2.929699 -0.032959 0.000000 8 8 0 -1.252046 1.127040 -0.000001 9 8 0 -1.273621 -1.174041 0.000001 10 1 0 0.236430 1.208827 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089648 0.000000 3 O 1.256282 2.039574 0.000000 4 H 2.393340 3.399099 1.488696 0.000000 5 O 1.319987 2.011545 2.301182 2.819963 0.000000 6 C 3.682648 4.770995 3.298188 2.021398 3.322358 7 H 4.770973 5.859805 4.322461 2.940669 4.372892 8 O 3.298247 4.322586 3.369139 2.548052 2.525794 9 O 3.322650 4.373167 2.526069 1.039781 3.464165 10 H 2.019730 2.938882 2.547075 2.463235 1.037463 6 7 8 9 10 6 C 0.000000 7 H 1.089634 0.000000 8 O 1.256290 2.039637 0.000000 9 O 1.319814 2.011135 2.301182 0.000000 10 H 2.394993 3.400942 1.490722 2.821048 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7678651 2.5160131 1.7518394 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.2175519015 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902835. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407505626 A.U. after 11 cycles Convg = 0.6192D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003031826 0.000107742 0.000000009 2 1 0.000019754 -0.000004666 0.000000002 3 8 0.001833422 0.001931444 0.000000001 4 1 -0.000850879 0.000007162 0.000000000 5 8 0.006378565 0.001856980 -0.000000012 6 6 -0.003122355 0.000005540 0.000000006 7 1 -0.000071088 0.000045382 0.000000001 8 8 -0.001843794 -0.001975703 0.000000004 9 8 -0.005071019 -0.002055988 -0.000000010 10 1 -0.000304433 0.000082107 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006378565 RMS 0.001899608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000121905 Magnitude of corrector gradient = 0.0112392266 Magnitude of analytic gradient = 0.0104045838 Magnitude of difference = 0.0023942916 Angle between gradients (degrees)= 11.9115 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0010937791 Current lowest Hessian eigenvalue = 0.0004345641 Pt 37 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10449 NET REACTION COORDINATE UP TO THIS POINT = 1.26419 # OF POINTS ALONG THE PATH = 37 # 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 1.846275 -0.017378 0.000000 2 1 0 2.934528 0.031974 0.000000 3 8 0 1.254068 -1.124533 -0.000001 4 1 0 -0.244869 -1.209825 0.000000 5 8 0 1.281036 1.176595 0.000001 6 6 0 -1.846359 0.017230 0.000000 7 1 0 -2.934558 -0.032177 0.000000 8 8 0 -1.254540 1.124573 -0.000001 9 8 0 -1.280620 -1.176523 0.000001 10 1 0 0.243694 1.209884 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089371 0.000000 3 O 1.255588 2.039964 0.000000 4 H 2.407241 3.413302 1.501361 0.000000 5 O 1.321009 2.011017 2.301286 2.832558 0.000000 6 C 3.692796 4.780909 3.303978 2.017532 3.335376 7 H 4.780856 5.869437 4.328722 2.936203 4.385472 8 O 3.304407 4.329210 3.369213 2.543394 2.536110 9 O 3.334830 4.384967 2.535221 1.036286 3.478398 10 H 2.018523 2.937355 2.543689 2.468539 1.037877 6 7 8 9 10 6 C 0.000000 7 H 1.089320 0.000000 8 O 1.255572 2.039738 0.000000 9 O 1.321025 2.011229 2.301245 0.000000 10 H 2.406397 3.412331 1.500661 2.831691 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7682619 2.4995938 1.7438998 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.9050206533 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407773844 A.U. after 10 cycles Convg = 0.9918D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002659227 0.000273674 0.000000006 2 1 0.000242350 -0.000059377 0.000000002 3 8 0.001423841 0.001799087 0.000000003 4 1 -0.000022655 -0.000085181 -0.000000001 5 8 0.004535335 0.001756529 -0.000000012 6 6 -0.002617157 -0.000299450 0.000000004 7 1 -0.000254541 0.000012088 0.000000001 8 8 -0.001304506 -0.001745124 0.000000005 9 8 -0.005484816 -0.001712251 -0.000000009 10 1 0.000822921 0.000060006 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005484816 RMS 0.001649063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10624 NET REACTION COORDINATE UP TO THIS POINT = 1.37043 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851365 -0.016775 0.000000 2 1 0 2.939642 0.031208 0.000000 3 8 0 1.256150 -1.121758 -0.000001 4 1 0 -0.252515 -1.211003 0.000000 5 8 0 1.288076 1.179219 0.000001 6 6 0 -1.851364 0.016785 0.000000 7 1 0 -2.939654 -0.031271 0.000000 8 8 0 -1.256211 1.121799 -0.000001 9 8 0 -1.288318 -1.179265 0.000001 10 1 0 0.254311 1.211016 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089334 0.000000 3 O 1.255097 2.040460 0.000000 4 H 2.419192 3.425340 1.511302 0.000000 5 O 1.322005 2.011368 2.301199 2.843692 0.000000 6 C 3.702881 4.791028 3.309520 2.015882 3.347736 7 H 4.791041 5.879628 4.335197 2.934703 4.397612 8 O 3.309589 4.335270 3.368309 2.539561 2.544935 9 O 3.347983 4.397828 2.545118 1.036289 3.492886 10 H 2.014460 2.933078 2.538802 2.474479 1.034254 6 7 8 9 10 6 C 0.000000 7 H 1.089350 0.000000 8 O 1.255096 2.040478 0.000000 9 O 1.321951 2.011169 2.301288 0.000000 10 H 2.420755 3.427052 1.513154 2.844845 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7694692 2.4836238 1.7362207 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.6012930003 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408016972 A.U. after 10 cycles Convg = 0.8633D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002210643 0.000221803 0.000000005 2 1 0.000234298 -0.000028350 0.000000002 3 8 0.001110356 0.001765333 0.000000003 4 1 -0.000900499 -0.000072728 0.000000000 5 8 0.005110152 0.001569845 -0.000000011 6 6 -0.002283713 -0.000186160 0.000000004 7 1 -0.000256820 0.000046996 0.000000001 8 8 -0.001103724 -0.001802199 0.000000005 9 8 -0.003975306 -0.001645803 -0.000000010 10 1 -0.000145388 0.000131263 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.005110152 RMS 0.001495212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10630 NET REACTION COORDINATE UP TO THIS POINT = 1.47674 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.856217 -0.016361 0.000000 2 1 0 2.944679 0.030151 0.000000 3 8 0 1.257772 -1.118869 -0.000001 4 1 0 -0.263338 -1.212720 0.000000 5 8 0 1.295810 1.181985 0.000001 6 6 0 -1.856255 0.016281 0.000000 7 1 0 -2.944713 -0.030285 0.000000 8 8 0 -1.257934 1.118871 -0.000001 9 8 0 -1.295412 -1.181940 0.000001 10 1 0 0.262164 1.212790 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089454 0.000000 3 O 1.254456 2.041054 0.000000 4 H 2.433883 3.440363 1.524002 0.000000 5 O 1.322910 2.011340 2.301168 2.857544 0.000000 6 C 3.712616 4.800953 3.314473 2.011922 3.360712 7 H 4.800950 5.889701 4.341186 2.930516 4.410401 8 O 3.314618 4.341344 3.366936 2.534865 2.554524 9 O 3.360259 4.409936 2.553963 1.032533 3.507503 10 H 2.012913 2.931641 2.535325 2.481785 1.034105 6 7 8 9 10 6 C 0.000000 7 H 1.089453 0.000000 8 O 1.254469 2.041024 0.000000 9 O 1.322980 2.011592 2.301116 0.000000 10 H 2.432969 3.439374 1.522997 2.856708 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7711464 2.4680872 1.7287643 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.3100668836 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408236270 A.U. after 10 cycles Convg = 0.9281D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002057437 0.000249898 0.000000006 2 1 0.000184246 -0.000049381 0.000000001 3 8 0.000821705 0.001636929 0.000000004 4 1 0.000159980 -0.000098723 -0.000000001 5 8 0.003730696 0.001555166 -0.000000011 6 6 -0.001970035 -0.000289477 0.000000004 7 1 -0.000158813 0.000023072 0.000000001 8 8 -0.000794758 -0.001614680 0.000000005 9 8 -0.004693972 -0.001474679 -0.000000009 10 1 0.000663514 0.000061875 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004693972 RMS 0.001365530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10631 NET REACTION COORDINATE UP TO THIS POINT = 1.58304 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860965 -0.015665 0.000000 2 1 0 2.949537 0.028934 0.000000 3 8 0 1.259114 -1.115853 -0.000001 4 1 0 -0.270797 -1.214360 0.000000 5 8 0 1.303013 1.184791 0.000001 6 6 0 -1.860952 0.015690 0.000000 7 1 0 -2.949527 -0.028980 0.000000 8 8 0 -1.259110 1.115874 -0.000001 9 8 0 -1.303268 -1.184834 0.000001 10 1 0 0.272029 1.214414 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089485 0.000000 3 O 1.254049 2.041585 0.000000 4 H 2.445666 3.452004 1.533079 0.000000 5 O 1.323785 2.011728 2.301063 2.869286 0.000000 6 C 3.722049 4.810507 3.318916 2.010377 3.373050 7 H 4.810510 5.899349 4.346717 2.929286 4.422367 8 O 3.318923 4.346741 3.364827 2.531157 2.563050 9 O 3.373326 4.422623 2.563311 1.032894 3.522474 10 H 2.009431 2.928210 2.530708 2.488695 1.031409 6 7 8 9 10 6 C 0.000000 7 H 1.089491 0.000000 8 O 1.254041 2.041617 0.000000 9 O 1.323733 2.011508 2.301132 0.000000 10 H 2.446742 3.453180 1.534307 2.870183 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7730191 2.4530884 1.7215586 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.0246683487 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408431975 A.U. after 10 cycles Convg = 0.9059D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001666899 0.000201508 0.000000005 2 1 0.000136778 -0.000030797 0.000000001 3 8 0.000587074 0.001585060 0.000000004 4 1 -0.000772501 -0.000071997 0.000000000 5 8 0.004012246 0.001375216 -0.000000010 6 6 -0.001744133 -0.000175917 0.000000004 7 1 -0.000158089 0.000055413 0.000000001 8 8 -0.000589440 -0.001607668 0.000000006 9 8 -0.003125734 -0.001432822 -0.000000009 10 1 -0.000013099 0.000102004 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004012246 RMS 0.001185383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10631 NET REACTION COORDINATE UP TO THIS POINT = 1.68935 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865514 -0.015169 0.000000 2 1 0 2.954200 0.027630 0.000000 3 8 0 1.260214 -1.112668 -0.000001 4 1 0 -0.281712 -1.216567 0.000000 5 8 0 1.310738 1.187779 0.000001 6 6 0 -1.865538 0.015091 0.000000 7 1 0 -2.954217 -0.027744 0.000000 8 8 0 -1.260324 1.112656 -0.000001 9 8 0 -1.310389 -1.187721 0.000001 10 1 0 0.280619 1.216585 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089527 0.000000 3 O 1.253352 2.042025 0.000000 4 H 2.460475 3.466865 1.545422 0.000000 5 O 1.324711 2.011695 2.301001 2.883882 0.000000 6 C 3.731175 4.819755 3.322976 2.006362 3.385842 7 H 4.819748 5.908677 4.351838 2.924994 4.434787 8 O 3.323079 4.351953 3.362318 2.526453 2.572159 9 O 3.385445 4.434388 2.571698 1.029082 3.537415 10 H 2.007264 2.926030 2.526861 2.497288 1.030521 6 7 8 9 10 6 C 0.000000 7 H 1.089522 0.000000 8 O 1.253369 2.042006 0.000000 9 O 1.324744 2.011894 2.300922 0.000000 10 H 2.459589 3.465909 1.544444 2.883053 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7754299 2.4385257 1.7145861 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.7578913828 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408605333 A.U. after 10 cycles Convg = 0.9856D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001539461 0.000290548 0.000000004 2 1 0.000135612 -0.000040022 0.000000001 3 8 0.000348326 0.001388604 0.000000005 4 1 0.000404936 -0.000094449 -0.000000001 5 8 0.003135479 0.001311327 -0.000000010 6 6 -0.001461617 -0.000300777 0.000000003 7 1 -0.000116119 0.000018454 0.000000001 8 8 -0.000335829 -0.001370140 0.000000006 9 8 -0.004025696 -0.001267759 -0.000000009 10 1 0.000375447 0.000064214 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004025696 RMS 0.001131913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10629 NET REACTION COORDINATE UP TO THIS POINT = 1.79564 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869860 -0.014196 0.000000 2 1 0 2.958677 0.025849 0.000000 3 8 0 1.260633 -1.109385 -0.000001 4 1 0 -0.287886 -1.218281 0.000000 5 8 0 1.318129 1.190801 0.000001 6 6 0 -1.869851 0.014233 0.000000 7 1 0 -2.958675 -0.025839 0.000000 8 8 0 -1.260614 1.109403 -0.000001 9 8 0 -1.318390 -1.190852 0.000001 10 1 0 0.288964 1.218307 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089553 0.000000 3 O 1.253234 2.042574 0.000000 4 H 2.470969 3.476785 1.552343 0.000000 5 O 1.325302 2.012092 2.300904 2.895334 0.000000 6 C 3.739819 4.828542 3.326025 2.005419 3.398165 7 H 4.828550 5.917578 4.356218 2.924899 4.446489 8 O 3.326010 4.356204 3.358527 2.522759 2.580027 9 O 3.398449 4.446759 2.580309 1.030869 3.552957 10 H 2.004569 2.923923 2.522358 2.503940 1.029532 6 7 8 9 10 6 C 0.000000 7 H 1.089562 0.000000 8 O 1.253223 2.042593 0.000000 9 O 1.325269 2.011913 2.300980 0.000000 10 H 2.471898 3.477796 1.553400 2.896141 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7781567 2.4247649 1.7080100 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.4901725741 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408757219 A.U. after 11 cycles Convg = 0.3734D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001123638 0.000086465 0.000000004 2 1 0.000095468 -0.000035983 0.000000001 3 8 0.000214877 0.001440748 0.000000005 4 1 -0.001061051 -0.000075717 0.000000000 5 8 0.002690264 0.001142547 -0.000000010 6 6 -0.001194637 -0.000074056 0.000000003 7 1 -0.000111576 0.000055388 0.000000001 8 8 -0.000215304 -0.001460513 0.000000006 9 8 -0.001879364 -0.001183152 -0.000000009 10 1 0.000337686 0.000104272 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690264 RMS 0.000851689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10619 NET REACTION COORDINATE UP TO THIS POINT = 1.90182 # 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 1.874151 -0.013936 0.000000 2 1 0 2.963146 0.024787 0.000000 3 8 0 1.261744 -1.105903 -0.000001 4 1 0 -0.301719 -1.221882 0.000000 5 8 0 1.325537 1.193942 0.000001 6 6 0 -1.874151 0.013865 0.000000 7 1 0 -2.963136 -0.024888 0.000000 8 8 0 -1.261817 1.105890 -0.000001 9 8 0 -1.325196 -1.193886 0.000001 10 1 0 0.300687 1.221899 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089684 0.000000 3 O 1.251973 2.042849 0.000000 4 H 2.488683 3.494786 1.567758 0.000000 5 O 1.326629 2.012134 2.300730 2.912759 0.000000 6 C 3.748405 4.837309 3.329822 1.999903 3.410364 7 H 4.837300 5.926491 4.360987 2.918208 4.458505 8 O 3.329911 4.361089 3.355651 2.517997 2.588853 9 O 3.410001 4.458144 2.588435 1.023860 3.567647 10 H 2.000769 2.919206 2.518391 2.516934 1.025231 6 7 8 9 10 6 C 0.000000 7 H 1.089675 0.000000 8 O 1.251987 2.042828 0.000000 9 O 1.326655 2.012313 2.300649 0.000000 10 H 2.487824 3.493855 1.566805 2.911961 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7811608 2.4108913 1.7013747 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.2579108718 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408881187 A.U. after 11 cycles Convg = 0.7185D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001243192 0.000521508 0.000000004 2 1 0.000038513 -0.000006291 0.000000001 3 8 -0.000050903 0.000925852 0.000000005 4 1 0.001651699 -0.000070520 -0.000000001 5 8 0.003724142 0.001068678 -0.000000009 6 6 -0.001173071 -0.000528607 0.000000003 7 1 -0.000022953 -0.000013479 0.000000001 8 8 0.000059733 -0.000905810 0.000000006 9 8 -0.004600269 -0.001029178 -0.000000008 10 1 -0.000870084 0.000037845 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004600269 RMS 0.001236711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874098 -0.013517 0.000000 2 1 0 2.963128 0.024276 0.000000 3 8 0 1.261231 -1.106045 -0.000001 4 1 0 -0.297225 -1.221234 0.000000 5 8 0 1.325783 1.193909 0.000001 6 6 0 -1.874056 0.013485 0.000000 7 1 0 -2.963087 -0.024377 0.000000 8 8 0 -1.261235 1.106041 -0.000001 9 8 0 -1.325674 -1.193894 0.000001 10 1 0 0.297425 1.221248 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089685 0.000000 3 O 1.252687 2.043056 0.000000 4 H 2.484597 3.490157 1.562707 0.000000 5 O 1.326094 2.012197 2.300859 2.909823 0.000000 6 C 3.748251 4.837196 3.329170 2.002730 3.410626 7 H 4.837198 5.926415 4.360604 2.922206 4.458546 8 O 3.329223 4.360672 3.355020 2.519033 2.588510 9 O 3.410547 4.458448 2.588396 1.028812 3.568168 10 H 2.002634 2.922108 2.518971 2.513827 1.028721 6 7 8 9 10 6 C 0.000000 7 H 1.089689 0.000000 8 O 1.252689 2.043073 0.000000 9 O 1.326080 2.012186 2.300838 0.000000 10 H 2.484758 3.490347 1.562912 2.909873 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7809912 2.4111432 1.7014855 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.2357487532 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408889819 A.U. after 10 cycles Convg = 0.7016D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000988538 0.000143447 0.000000004 2 1 0.000024304 -0.000045132 0.000000000 3 8 0.000029091 0.001258047 0.000000005 4 1 -0.000667267 -0.000000349 0.000000000 5 8 0.001979377 0.001084434 -0.000000010 6 6 -0.000984133 -0.000137414 0.000000003 7 1 -0.000023260 0.000047606 0.000000000 8 8 -0.000024490 -0.001255976 0.000000006 9 8 -0.001939027 -0.001103222 -0.000000009 10 1 0.000616866 0.000008559 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979377 RMS 0.000731412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000049355 Magnitude of corrector gradient = 0.0050325190 Magnitude of analytic gradient = 0.0040061102 Magnitude of difference = 0.0016079481 Angle between gradients (degrees)= 15.8446 Pt 44 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10557 NET REACTION COORDINATE UP TO THIS POINT = 2.00740 # 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 1.878333 -0.013072 0.000000 2 1 0 2.967417 0.023020 0.000000 3 8 0 1.262125 -1.102529 -0.000001 4 1 0 -0.308175 -1.224285 0.000000 5 8 0 1.333039 1.197035 0.000001 6 6 0 -1.878310 0.013035 0.000000 7 1 0 -2.967393 -0.023148 0.000000 8 8 0 -1.262178 1.102535 -0.000001 9 8 0 -1.332957 -1.197023 0.000001 10 1 0 0.308757 1.224364 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089681 0.000000 3 O 1.251650 2.043252 0.000000 4 H 2.499571 3.505035 1.575014 0.000000 5 O 1.327293 2.012338 2.300657 2.925128 0.000000 6 C 3.756734 4.845737 3.332689 1.999071 3.422663 7 H 4.845736 5.934989 4.365075 2.917905 4.470185 8 O 3.332776 4.365184 3.351778 2.514799 2.596937 9 O 3.422590 4.470091 2.596802 1.025144 3.583161 10 H 1.998704 2.917481 2.514625 2.525171 1.024646 6 7 8 9 10 6 C 0.000000 7 H 1.089683 0.000000 8 O 1.251651 2.043262 0.000000 9 O 1.327272 2.012303 2.300647 0.000000 10 H 2.500116 3.505630 1.575653 2.925464 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7843488 2.3974588 1.6949480 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.9997340341 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409000850 A.U. after 10 cycles Convg = 0.6071D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000944689 0.000575630 0.000000003 2 1 0.000034384 -0.000018132 0.000000001 3 8 -0.000257458 0.000776452 0.000000005 4 1 0.000412923 0.000004263 0.000000000 5 8 0.003093048 0.000899087 -0.000000009 6 6 -0.000946689 -0.000565480 0.000000002 7 1 -0.000040545 0.000021326 0.000000001 8 8 0.000267753 -0.000777401 0.000000006 9 8 -0.002811704 -0.000929225 -0.000000008 10 1 -0.000696400 0.000013481 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003093048 RMS 0.000886730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878116 -0.012639 0.000000 2 1 0 2.967188 0.022692 0.000000 3 8 0 1.261470 -1.102468 -0.000001 4 1 0 -0.306451 -1.223707 0.000000 5 8 0 1.333198 1.197194 0.000001 6 6 0 -1.878082 0.012601 0.000000 7 1 0 -2.967148 -0.022789 0.000000 8 8 0 -1.261506 1.102474 -0.000001 9 8 0 -1.333041 -1.197185 0.000001 10 1 0 0.306322 1.223781 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089644 0.000000 3 O 1.252190 2.043394 0.000000 4 H 2.497803 3.502887 1.572601 0.000000 5 O 1.326888 2.012307 2.300780 2.923903 0.000000 6 C 3.756283 4.845280 3.331690 1.999620 3.422802 7 H 4.845275 5.934510 4.364277 2.919163 4.470048 8 O 3.331773 4.364377 3.350698 2.514607 2.596432 9 O 3.422672 4.469907 2.596239 1.026933 3.583557 10 H 1.999818 2.919387 2.514705 2.523032 1.027219 6 7 8 9 10 6 C 0.000000 7 H 1.089641 0.000000 8 O 1.252194 2.043387 0.000000 9 O 1.326895 2.012340 2.300771 0.000000 10 H 2.497715 3.502791 1.572515 2.923797 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7844105 2.3981752 1.6953113 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.9990995739 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409003676 A.U. after 10 cycles Convg = 0.5328D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000777217 0.000145429 0.000000003 2 1 0.000059261 -0.000038882 0.000000001 3 8 -0.000103977 0.001127399 0.000000006 4 1 -0.000314005 -0.000038431 0.000000000 5 8 0.001718644 0.000944693 -0.000000009 6 6 -0.000766143 -0.000149259 0.000000002 7 1 -0.000057629 0.000035559 0.000000000 8 8 0.000114862 -0.001122621 0.000000006 9 8 -0.001904337 -0.000929766 -0.000000009 10 1 0.000476108 0.000025880 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001904337 RMS 0.000644566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000014812 Magnitude of corrector gradient = 0.0040672146 Magnitude of analytic gradient = 0.0035304335 Magnitude of difference = 0.0008782485 Angle between gradients (degrees)= 10.5251 Pt 45 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10556 NET REACTION COORDINATE UP TO THIS POINT = 2.11296 # OF POINTS ALONG THE PATH = 45 # 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 1.881927 -0.011837 0.000000 2 1 0 2.971008 0.020938 0.000000 3 8 0 1.261337 -1.098711 -0.000001 4 1 0 -0.315110 -1.226299 0.000000 5 8 0 1.340529 1.200480 0.000001 6 6 0 -1.881943 0.011851 0.000000 7 1 0 -2.971024 -0.020911 0.000000 8 8 0 -1.261343 1.098718 -0.000001 9 8 0 -1.340616 -1.200504 0.000001 10 1 0 0.315406 1.226315 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089574 0.000000 3 O 1.251570 2.043670 0.000000 4 H 2.510356 3.514850 1.581602 0.000000 5 O 1.327714 2.012407 2.300555 2.937754 0.000000 6 C 3.763944 4.852959 3.333701 1.996992 3.434699 7 H 4.852960 5.942179 4.367441 2.916649 4.481215 8 O 3.333688 4.367425 3.345536 2.510191 2.603860 9 O 3.434780 4.481297 2.603944 1.025830 3.599064 10 H 1.996750 2.916360 2.510087 2.532364 1.025448 6 7 8 9 10 6 C 0.000000 7 H 1.089574 0.000000 8 O 1.251568 2.043668 0.000000 9 O 1.327720 2.012379 2.300588 0.000000 10 H 2.510630 3.515138 1.581903 2.938003 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7889780 2.3857375 1.6894756 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.7799551678 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409099444 A.U. after 10 cycles Convg = 0.7707D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613493 0.000362537 0.000000001 2 1 0.000111683 -0.000045512 0.000000001 3 8 -0.000293954 0.000807999 0.000000006 4 1 -0.000349357 -0.000063945 0.000000000 5 8 0.001708229 0.000753836 -0.000000008 6 6 -0.000624418 -0.000364951 0.000000001 7 1 -0.000116704 0.000048073 0.000000001 8 8 0.000292938 -0.000816819 0.000000007 9 8 -0.001475188 -0.000752733 -0.000000008 10 1 0.000133278 0.000071514 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708229 RMS 0.000545642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10628 NET REACTION COORDINATE UP TO THIS POINT = 2.21924 # 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 1.885199 -0.010597 0.000000 2 1 0 2.974456 0.018447 0.000000 3 8 0 1.260068 -1.094734 -0.000001 4 1 0 -0.323649 -1.229169 0.000000 5 8 0 1.347989 1.204166 0.000001 6 6 0 -1.885195 0.010566 0.000000 7 1 0 -2.974453 -0.018501 0.000000 8 8 0 -1.260097 1.094725 -0.000001 9 8 0 -1.347850 -1.204139 0.000001 10 1 0 0.323283 1.229167 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089645 0.000000 3 O 1.251455 2.044089 0.000000 4 H 2.522682 3.526194 1.589413 0.000000 5 O 1.328248 2.012790 2.300581 2.952201 0.000000 6 C 3.770453 4.859658 3.333822 1.993833 3.446471 7 H 4.859658 5.949024 4.369148 2.914186 4.492040 8 O 3.333860 4.369189 3.338407 2.505477 2.610381 9 O 3.446323 4.491887 2.610212 1.024507 3.614897 10 H 1.994141 2.914543 2.505611 2.542034 1.025011 6 7 8 9 10 6 C 0.000000 7 H 1.089646 0.000000 8 O 1.251458 2.044086 0.000000 9 O 1.328250 2.012853 2.300538 0.000000 10 H 2.522372 3.525867 1.589077 2.951891 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7936622 2.3749414 1.6844505 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.5816399582 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409178619 A.U. after 10 cycles Convg = 0.7595D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386064 0.000024353 0.000000001 2 1 0.000067789 -0.000018103 0.000000000 3 8 -0.000198335 0.000937904 0.000000007 4 1 -0.000080611 -0.000113938 -0.000000001 5 8 0.001047550 0.000602600 -0.000000008 6 6 -0.000364011 -0.000025739 0.000000001 7 1 -0.000059761 0.000011607 0.000000000 8 8 0.000202301 -0.000925701 0.000000007 9 8 -0.001370032 -0.000596728 -0.000000007 10 1 0.000369048 0.000103745 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370032 RMS 0.000446030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10631 NET REACTION COORDINATE UP TO THIS POINT = 2.32555 # 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 1.888255 -0.009616 0.000000 2 1 0 2.977705 0.016354 0.000000 3 8 0 1.258893 -1.090546 -0.000001 4 1 0 -0.332248 -1.233002 0.000000 5 8 0 1.355061 1.207698 0.000001 6 6 0 -1.888320 0.009653 0.000000 7 1 0 -2.977773 -0.016289 0.000000 8 8 0 -1.258929 1.090564 -0.000001 9 8 0 -1.355301 -1.207737 0.000001 10 1 0 0.332656 1.233001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089760 0.000000 3 O 1.250803 2.044393 0.000000 4 H 2.535213 3.537892 1.597505 0.000000 5 O 1.328965 2.013026 2.300255 2.967158 0.000000 6 C 3.776624 4.866030 3.333975 1.991369 3.457576 7 H 4.866032 5.955568 4.370740 2.911906 4.502399 8 O 3.333941 4.370698 3.331167 2.501539 2.616614 9 O 3.457767 4.502593 2.616820 1.023366 3.630481 10 H 1.990975 2.911445 2.501357 2.554068 1.022718 6 7 8 9 10 6 C 0.000000 7 H 1.089762 0.000000 8 O 1.250800 2.044394 0.000000 9 O 1.328965 2.012949 2.300321 0.000000 10 H 2.535609 3.538314 1.597947 2.967558 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7995942 2.3643240 1.6796003 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.4049744524 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409241171 A.U. after 10 cycles Convg = 0.9669D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374358 0.000236425 0.000000001 2 1 -0.000002214 -0.000012513 0.000000000 3 8 -0.000324667 0.000533140 0.000000006 4 1 -0.000044715 -0.000057447 -0.000000001 5 8 0.001497584 0.000508606 -0.000000007 6 6 -0.000406694 -0.000235276 0.000000001 7 1 -0.000006033 0.000020184 0.000000000 8 8 0.000322547 -0.000551463 0.000000006 9 8 -0.001078287 -0.000512916 -0.000000007 10 1 -0.000331877 0.000071261 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497584 RMS 0.000418845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10626 NET REACTION COORDINATE UP TO THIS POINT = 2.43181 # 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 1.890808 -0.008378 0.000000 2 1 0 2.980313 0.013205 0.000000 3 8 0 1.256501 -1.086494 -0.000001 4 1 0 -0.339360 -1.236203 0.000000 5 8 0 1.362614 1.211478 0.000001 6 6 0 -1.890737 0.008315 0.000000 7 1 0 -2.980239 -0.013320 0.000000 8 8 0 -1.256489 1.086470 -0.000001 9 8 0 -1.362289 -1.211422 0.000001 10 1 0 0.338766 1.236192 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089718 0.000000 3 O 1.250871 2.044716 0.000000 4 H 2.545821 3.547005 1.602868 0.000000 5 O 1.329300 2.013158 2.300420 2.981250 0.000000 6 C 3.781582 4.871052 3.332224 1.988868 3.468702 7 H 4.871049 5.960610 4.370545 2.910272 4.512261 8 O 3.332292 4.370627 3.322182 2.497185 2.622084 9 O 3.468423 4.511973 2.621769 1.023230 3.646305 10 H 1.989419 2.910921 2.497420 2.563706 1.024146 6 7 8 9 10 6 C 0.000000 7 H 1.089716 0.000000 8 O 1.250875 2.044713 0.000000 9 O 1.329292 2.013258 2.300326 0.000000 10 H 2.545263 3.546417 1.602266 2.980672 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8053055 2.3554143 1.6755752 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.2396718080 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409287340 A.U. after 11 cycles Convg = 0.2697D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110534 -0.000112220 0.000000000 2 1 0.000044133 -0.000018982 0.000000000 3 8 -0.000178924 0.000704918 0.000000007 4 1 -0.000256183 -0.000084799 0.000000000 5 8 -0.000124196 0.000342525 -0.000000007 6 6 -0.000069486 0.000115954 0.000000000 7 1 -0.000032261 0.000008299 0.000000000 8 8 0.000184527 -0.000679333 0.000000007 9 8 -0.000464696 -0.000343194 -0.000000006 10 1 0.000786552 0.000066832 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786552 RMS 0.000272849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10619 NET REACTION COORDINATE UP TO THIS POINT = 2.53800 # 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 1.893383 -0.007484 0.000000 2 1 0 2.983121 0.011249 0.000000 3 8 0 1.255088 -1.081938 -0.000001 4 1 0 -0.349929 -1.241404 0.000000 5 8 0 1.368966 1.215113 0.000001 6 6 0 -1.893665 0.007587 0.000000 7 1 0 -2.983406 -0.011074 0.000000 8 8 0 -1.255288 1.081986 -0.000001 9 8 0 -1.369671 -1.215210 0.000001 10 1 0 0.350727 1.241414 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089899 0.000000 3 O 1.249749 2.044788 0.000000 4 H 2.560275 3.560669 1.612920 0.000000 5 O 1.330321 2.013650 2.299872 2.998178 0.000000 6 C 3.787078 4.876788 3.331924 1.985724 3.478919 7 H 4.876790 5.966569 4.371680 2.906702 4.521800 8 O 3.331827 4.371566 3.314296 2.493555 2.627628 9 O 3.479386 4.522279 2.628141 1.020079 3.661503 10 H 1.984825 2.905650 2.493158 2.579788 1.018578 6 7 8 9 10 6 C 0.000000 7 H 1.089900 0.000000 8 O 1.249743 2.044791 0.000000 9 O 1.330339 2.013475 2.300042 0.000000 10 H 2.561177 3.561625 1.613909 2.999129 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8124045 2.3455420 1.6711606 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.0987697058 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409313320 A.U. after 11 cycles Convg = 0.7551D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261045 0.000407722 0.000000001 2 1 -0.000075305 0.000050316 -0.000000001 3 8 -0.000386510 -0.000022434 0.000000005 4 1 0.000755350 0.000018768 -0.000000001 5 8 0.002377306 0.000250915 -0.000000005 6 6 -0.000330182 -0.000415947 0.000000001 7 1 0.000054178 -0.000031538 0.000000000 8 8 0.000380832 -0.000023692 0.000000005 9 8 -0.001378026 -0.000247974 -0.000000005 10 1 -0.001658688 0.000013866 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377306 RMS 0.000627730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893088 -0.007327 0.000000 2 1 0 2.982769 0.010495 0.000000 3 8 0 1.254250 -1.082324 -0.000001 4 1 0 -0.347446 -1.240715 0.000000 5 8 0 1.369500 1.215082 0.000001 6 6 0 -1.893329 0.007333 0.000000 7 1 0 -2.983016 -0.010428 0.000000 8 8 0 -1.254474 1.082322 -0.000001 9 8 0 -1.369655 -1.215053 0.000001 10 1 0 0.346727 1.240707 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089826 0.000000 3 O 1.250492 2.045001 0.000000 4 H 2.557585 3.557508 1.609509 0.000000 5 O 1.329823 2.013372 2.300294 2.996472 0.000000 6 C 3.786446 4.876099 3.330857 1.986801 3.479183 7 H 4.876105 5.965821 4.370742 2.908579 4.521755 8 O 3.330838 4.370702 3.313516 2.493832 2.627330 9 O 3.479094 4.521677 2.627260 1.022531 3.661766 10 H 1.987165 2.908976 2.494007 2.576690 1.023094 6 7 8 9 10 6 C 0.000000 7 H 1.089831 0.000000 8 O 1.250495 2.044984 0.000000 9 O 1.329835 2.013468 2.300261 0.000000 10 H 2.557159 3.557039 1.609015 2.996118 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8116849 2.3463915 1.6715323 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.0863222050 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=2902849. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409319473 A.U. after 10 cycles Convg = 0.8933D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017023 -0.000114357 0.000000000 2 1 -0.000014044 -0.000009122 0.000000000 3 8 -0.000174828 0.000491164 0.000000006 4 1 -0.000334090 0.000023590 0.000000000 5 8 -0.000263153 0.000287831 -0.000000006 6 6 0.000002372 0.000112744 0.000000000 7 1 0.000026206 -0.000002571 0.000000000 8 8 0.000172478 -0.000480548 0.000000006 9 8 -0.000095915 -0.000268182 -0.000000006 10 1 0.000663950 -0.000040549 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663950 RMS 0.000211928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000039976 Magnitude of corrector gradient = 0.0013499798 Magnitude of analytic gradient = 0.0011607770 Magnitude of difference = 0.0014535816 Angle between gradients (degrees)= 70.2908 Pt 50 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10537 NET REACTION COORDINATE UP TO THIS POINT = 2.64338 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 2 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -379.401446 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00788 -2.64338 2 -0.00784 -2.53800 3 -0.00780 -2.43181 4 -0.00773 -2.32555 5 -0.00765 -2.21924 6 -0.00756 -2.11296 7 -0.00745 -2.00740 8 -0.00731 -1.90182 9 -0.00716 -1.79564 10 -0.00699 -1.68935 11 -0.00679 -1.58304 12 -0.00657 -1.47674 13 -0.00633 -1.37043 14 -0.00606 -1.26419 15 -0.00577 -1.15971 16 -0.00545 -1.05458 17 -0.00510 -0.94877 18 -0.00471 -0.84255 19 -0.00429 -0.73640 20 -0.00383 -0.63113 21 -0.00332 -0.52543 22 -0.00272 -0.42288 23 -0.00191 -0.31873 24 -0.00100 -0.21260 25 -0.00028 -0.10634 26 0.00000 0.00000 27 -0.00026 0.10633 28 -0.00097 0.21260 29 -0.00188 0.31874 30 -0.00269 0.42296 31 -0.00330 0.52543 32 -0.00381 0.63112 33 -0.00427 0.73635 34 -0.00469 0.84250 35 -0.00508 0.94872 36 -0.00543 1.05452 37 -0.00576 1.15956 38 -0.00605 1.26414 39 -0.00632 1.37038 40 -0.00656 1.47669 41 -0.00678 1.58299 42 -0.00698 1.68926 43 -0.00715 1.79539 44 -0.00730 1.90081 45 -0.00744 2.00698 46 -0.00755 2.11316 47 -0.00765 2.21924 48 -0.00773 2.32482 49 -0.00779 2.43111 50 -0.00784 2.53742 51 -0.00787 2.64372 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 72 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893088 -0.007327 0.000000 2 1 0 2.982769 0.010495 0.000000 3 8 0 1.254250 -1.082324 -0.000001 4 1 0 -0.347446 -1.240715 0.000000 5 8 0 1.369500 1.215082 0.000001 6 6 0 -1.893329 0.007333 0.000000 7 1 0 -2.983016 -0.010428 0.000000 8 8 0 -1.254474 1.082322 -0.000001 9 8 0 -1.369655 -1.215053 0.000001 10 1 0 0.346727 1.240707 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089826 0.000000 3 O 1.250492 2.045001 0.000000 4 H 2.557585 3.557508 1.609509 0.000000 5 O 1.329823 2.013372 2.300294 2.996472 0.000000 6 C 3.786446 4.876099 3.330857 1.986801 3.479183 7 H 4.876105 5.965821 4.370742 2.908579 4.521755 8 O 3.330838 4.370702 3.313516 2.493832 2.627330 9 O 3.479094 4.521677 2.627260 1.022531 3.661766 10 H 1.987165 2.908976 2.494007 2.576690 1.023094 6 7 8 9 10 6 C 0.000000 7 H 1.089831 0.000000 8 O 1.250495 2.044984 0.000000 9 O 1.329835 2.013468 2.300261 0.000000 10 H 2.557159 3.557039 1.609015 2.996118 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8116849 2.3463915 1.6715323 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20650 -19.20644 -19.18330 -19.18321 -10.35867 Alpha occ. eigenvalues -- -10.35857 -1.14319 -1.13061 -1.05850 -1.04393 Alpha occ. eigenvalues -- -0.70139 -0.67001 -0.57752 -0.53894 -0.51155 Alpha occ. eigenvalues -- -0.49172 -0.46950 -0.46139 -0.42641 -0.37674 Alpha occ. eigenvalues -- -0.34670 -0.33563 -0.32150 -0.30924 Alpha virt. eigenvalues -- -0.04039 -0.03433 0.09920 0.11936 0.14087 Alpha virt. eigenvalues -- 0.15883 0.23460 0.26080 0.27561 0.33987 Alpha virt. eigenvalues -- 0.48529 0.50509 0.50959 0.56043 0.59264 Alpha virt. eigenvalues -- 0.65751 0.68548 0.74029 0.76252 0.77533 Alpha virt. eigenvalues -- 0.85490 0.85590 0.85716 0.90467 0.94528 Alpha virt. eigenvalues -- 0.95639 1.00675 1.01730 1.12934 1.14821 Alpha virt. eigenvalues -- 1.25384 1.28469 1.30873 1.48553 1.63660 Alpha virt. eigenvalues -- 1.66172 1.75581 1.94281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.646328 0.378971 0.375590 -0.007692 0.228241 0.001999 2 H 0.378971 0.582360 -0.063887 0.001026 -0.081711 0.000020 3 O 0.375590 -0.063887 8.188762 0.089176 -0.085587 0.001956 4 H -0.007692 0.001026 0.089176 0.305220 -0.000937 -0.017078 5 O 0.228241 -0.081711 -0.085587 -0.000937 8.314938 0.001470 6 C 0.001999 0.000020 0.001956 -0.017078 0.001470 4.646221 7 H 0.000020 -0.000001 -0.000077 0.003485 -0.000084 0.378976 8 O 0.001958 -0.000077 -0.001317 0.003257 -0.037644 0.375552 9 O 0.001469 -0.000084 -0.037628 0.191244 0.000360 0.228332 10 H -0.017068 0.003488 0.003254 0.002122 0.191156 -0.007696 7 8 9 10 1 C 0.000020 0.001958 0.001469 -0.017068 2 H -0.000001 -0.000077 -0.000084 0.003488 3 O -0.000077 -0.001317 -0.037628 0.003254 4 H 0.003485 0.003257 0.191244 0.002122 5 O -0.000084 -0.037644 0.000360 0.191156 6 C 0.378976 0.375552 0.228332 -0.007696 7 H 0.582240 -0.063879 -0.081676 0.001026 8 O -0.063879 8.188794 -0.085590 0.089166 9 O -0.081676 -0.085590 8.314578 -0.000936 10 H 0.001026 0.089166 -0.000936 0.305230 Mulliken atomic charges: 1 1 C 0.390185 2 H 0.179896 3 O -0.470242 4 H 0.430178 5 O -0.530203 6 C 0.390248 7 H 0.179970 8 O -0.470220 9 O -0.530068 10 H 0.430257 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.570080 3 O -0.470242 5 O -0.099946 6 C 0.570218 8 O -0.470220 9 O -0.099890 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.152420 2 H 0.663506 3 O -0.525985 4 H 0.323971 5 O -0.309473 6 C -0.152309 7 H 0.663681 8 O -0.525975 9 O -0.309236 10 H 0.324240 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.511086 2 H 0.000000 3 O -0.525985 4 H 0.000000 5 O 0.014767 6 C 0.511371 7 H 0.000000 8 O -0.525975 9 O 0.014735 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 654.7511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0031 Y= 0.0000 Z= 0.0000 Tot= 0.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1970 YY= -43.2764 ZZ= -33.6151 XY= -0.5980 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4992 YY= -8.5802 ZZ= 1.0810 XY= -0.5980 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0061 YYY= -0.0023 ZZZ= 0.0000 XYY= 0.0012 XXY= -0.0007 XXZ= 0.0000 XZZ= 0.0024 YZZ= -0.0007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.4426 YYYY= -226.6213 ZZZZ= -25.8370 XXXY= -18.8713 XXXZ= 0.0000 YYYX= -15.9125 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -156.3523 XXZZ= -93.3036 YYZZ= -40.1655 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3531 N-N= 2.340863222050D+02 E-N=-1.360340315768D+03 KE= 3.772588614440D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.640 8.108 80.787 0.000 0.000 16.411 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017023 -0.000114357 0.000000000 2 1 -0.000014044 -0.000009122 0.000000000 3 8 -0.000174828 0.000491164 0.000000006 4 1 -0.000334090 0.000023590 0.000000000 5 8 -0.000263153 0.000287831 -0.000000006 6 6 0.000002372 0.000112744 0.000000000 7 1 0.000026206 -0.000002571 0.000000000 8 8 0.000172478 -0.000480548 0.000000006 9 8 -0.000095915 -0.000268182 -0.000000006 10 1 0.000663950 -0.000040549 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663950 RMS 0.000211928 This type of calculation cannot be archived. DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 4 minutes 38.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 15 23:21:24 2026.